property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4453733479163987793114906
|
4453733479163987793114906607859230096270341362192037281898683408116198303214543963815718942795387934856470619265737100137028016539282220980787898676483016
| 2025-04-16T15:43:22
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.239893
|
[
[
-1.5285543076231807,
-1.134643460610972,
1.2939631783417516
],
[
2.7198356243387174,
2.853887078726621,
-3.4757803655858086
],
[
-0.8184150693262859,
-0.8066937520419555,
0.5786245839871756
],
[
0.22782849727813168,
-1.1373276986424188,
2.1779230907137843
],
[
0.4629118091388327,
1.219086380136597,
-2.648740175993695
],
[
-0.9396047304972738,
-1.7127780302240707,
0.5354122544502344
],
[
-0.6009007241609103,
-0.2994204646128161,
1.4150574384841579
],
[
-1.0105700865305947,
-2.396135597951959,
-2.6279210697110202
],
[
0.8722299222669222,
1.7773818722151746,
1.5437317439883882
],
[
-0.4178599743144283,
-0.3625286786603884,
-1.172877591020125
],
[
-0.10043299919792993,
0.25475066754377595,
1.9422218403724996
],
[
-0.262425246652103,
-0.12092427285511625,
0.5097320321203032
],
[
0.36346967971503125,
0.2796251848232343,
-0.16266309014151523
],
[
-0.44289927518870886,
-0.2239304979785074,
-0.1500450031885206
],
[
1.3878421268761456,
1.5047690966337053,
0.06398503622844232
],
[
-1.531225536423457,
-1.952767990441124,
-2.544826773816703
],
[
0.3668160876130401,
0.6744592536074867,
3.385752149477787
],
[
-0.7405765028247211,
0.13586580849510463,
-0.8717529171240157
],
[
1.7960804738171103,
1.467462958048025,
2.8753870014405356
],
[
-0.7165918169573029,
-0.8424127644248742,
-0.8336358697953942
],
[
1.468416968333838,
1.0086620659589687,
1.9204400509832316
],
[
-0.46504965946113186,
-0.4421750946535689,
-1.2752775859709857
],
[
0.6160478056533876,
0.17665538554711963,
-0.8733747346098978
],
[
0.2804668820799448,
2.150226437552475,
-2.0150128251800354
],
[
-0.06350065918787269,
0.777271207545403,
0.9651722061570637
],
[
-0.6759553151920571,
-0.8902346982064484,
-1.29313058754686
],
[
-0.3345397514387895,
-0.3295762961063276,
-0.10249019228697408
],
[
0.2595150816393341,
0.1791011210071131,
0.23916560860190278
],
[
-0.1943787284523311,
-1.7331244677742292,
-0.8396027704921157
],
[
0.14014281006282017,
0.019460118630534116,
1.653130705308805
],
[
-0.496714128129345,
0.7730128525423648,
0.4451195173084192
],
[
-0.6522958601038934,
-1.173679826942286,
-0.233477539093262
],
[
0.6902394510169124,
0.8292647681222144,
0.18606973250393843
],
[
-0.3567105168400458,
-1.3086983008471729,
1.2242250264488175
],
[
-0.003610746802566015,
0.4435020362329271,
-1.246193281484858
],
[
0.5706282432279062,
-0.17753047316383364,
1.1110880793721696
],
[
1.0161727287545512,
3.044298858954126,
0.47400434691660437
],
[
-1.9987079221134123,
0.5473677378956281,
-2.068450410416736
],
[
0.37356137397477734,
-1.8656018051905414,
0.4929761423731139
],
[
0.08643289825362341,
0.4966837732566146,
-0.9660741795181957
],
[
0.19139094169358023,
-0.3786965511586856,
-0.048757731143749
],
[
0.10484876589812735,
-0.15296210645791353,
0.12020919878179545
],
[
0.19241737003290726,
-0.352191543572565,
-0.34050708577655014
],
[
-0.32809497831708334,
-0.574262155134776,
0.6578638110447296
],
[
0.5069003561355944,
-0.08265111475245267,
0.3126664637902912
],
[
-0.5999510502854873,
2.507585681386874,
0.9521369565245453
],
[
-1.4089691182965147,
-1.3745206741578833,
-3.3742172978402296
],
[
0.8347893549591499,
0.5123989245101896,
0.5944307998589419
],
[
-0.31803016980175564,
1.0607293455124107,
0.3386324555649275
],
[
2.5747610147392828,
-0.16645744923281716,
1.6983161015732229
],
[
-1.3700931991496328,
0.7566775946030114,
-1.3521534693659574
],
[
-0.23524289176305513,
-1.7957769250898061,
-0.16152695061931968
],
[
0.8319576789744412,
1.085828488850074,
2.799877087318432
],
[
-1.198393029755234,
0.5263578295557906,
-0.39522304479624065
],
[
0.6638263753310611,
-0.5315485127926917,
-0.45848867054097214
],
[
0.3784198881757998,
-1.7155966969776095,
-0.5228496735502326
],
[
-0.8384276032764096,
-0.17455786384144797,
-0.3767824596125134
],
[
0.3390209979358768,
0.14455033758327646,
-0.13329561805691648
],
[
0.9993084287476106,
-1.5055669961454763,
0.27743659849937136
],
[
-0.6675600246769021,
0.5080668505305204,
-0.21965046092351884
]
] |
[] | null | null | null | null | null | null | 5.25578
| 1.779932
| null |
CO_9325419923087817849254083
|
9325419923087817849254083832530868168869313149393361199964209473485801806414054818267659040813358505635531135746514728799269257906715819660236010661830470
|
838613040245054129825364389852143366832205514043625780067414590299139897803450778308852381685693553315716641549940130655526295326362579118991770383725106
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.89833,
-2.98851,
-7.0293
],
[
-6.53036,
-3.62659,
-5.86589
],
[
-7.05971,
-4.78441,
-5.81997
],
[
-7.23703,
-5.28427,
-7.05621
],
[
-7.00345,
-4.73845,
-8.25554
],
[
-6.1669,
-3.55299,
-8.21354
],
[
-7.5996,
-6.56919,
-7.29981
],
[
-7.71997,
-6.67327,
-8.60818
],
[
-7.38062,
-5.64487,
-9.33194
],
[
-5.58081,
-3.163,
-9.32776
],
[
-6.34856,
-2.93148,
-5.10034
],
[
-7.71375,
-7.32297,
-6.64827
],
[
-8.17108,
-7.59704,
-9.00311
],
[
-5.46257,
-3.8158,
-10.0871
],
[
-4.85548,
-2.50286,
-9.24468
],
[
-3.43444,
-1.26256,
-6.87285
],
[
-3.04629,
-0.883854,
-5.6529
],
[
-1.93159,
0.00981508,
-5.64171
],
[
-1.56916,
0.477,
-6.89902
],
[
-2.02743,
0.144735,
-8.10287
],
[
-3.07614,
-0.848556,
-8.16803
],
[
-3.57955,
-1.33305,
-9.15804
],
[
-3.60486,
-1.25713,
-4.60791
],
[
-1.26781,
0.624836,
-9.2612
],
[
-4.15076,
-2.03973,
-6.97322
],
[
-1.56136,
0.476316,
-4.75039
],
[
-0.749438,
1.2212,
-6.82811
],
[
-0.424482,
-0.0414486,
-9.49637
],
[
-0.905275,
1.70106,
-8.97849
],
[
-1.79115,
0.687071,
-10.2895
],
[
-0.913341,
4.77549,
-3.73182
],
[
-1.46083,
4.19142,
-4.79575
],
[
-2.00029,
4.69723,
-5.90964
],
[
-1.84466,
6.04286,
-5.90566
],
[
-1.37756,
6.81469,
-4.80473
],
[
-0.94439,
6.13001,
-3.69075
],
[
-2.23761,
6.90265,
-6.85162
],
[
-1.83348,
8.18946,
-6.29968
],
[
-1.39881,
8.19743,
-5.09007
],
[
-0.578568,
6.80232,
-2.56232
],
[
-1.54968,
3.11575,
-4.69859
],
[
-2.62849,
6.74229,
-7.77403
],
[
-2.11183,
9.12562,
-6.79473
],
[
-0.206096,
7.74175,
-2.77404
],
[
-0.220977,
6.25709,
-1.79048
],
[
0.0120532,
2.9999,
-1.73742
],
[
0.0733713,
1.7643,
-2.22421
],
[
0.762465,
0.853489,
-1.45723
],
[
1.62842,
1.27104,
-0.472765
],
[
1.53861,
2.55817,
-0.00348753
],
[
0.818299,
3.57549,
-0.671549
],
[
0.862204,
4.81625,
-0.503334
],
[
-0.396346,
1.36877,
-3.36724
],
[
2.61611,
3.00693,
0.998033
],
[
-0.572162,
3.72444,
-2.25294
],
[
1.01401,
0.114031,
-2.05553
],
[
2.45534,
0.64613,
-0.0820383
],
[
3.36929,
3.60469,
0.494297
],
[
3.03454,
2.17138,
1.48117
],
[
2.29291,
3.57536,
1.8718
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12463"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4453629589747871937408781
|
4453629589747871937408781085338642774503747311644602057643355871430980583269115993684057162904142344055032879495724276158063810550237342878661083457200453
| 2025-04-16T16:09:21
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.549055
|
[
[
1.0930052480456225,
0.6527815380675801,
0.6001288431114798
],
[
-1.6045715817609203,
0.13772049121893304,
1.6314833446416288
],
[
1.5627815948319188,
-0.6330508707928101,
-3.3998281376039197
],
[
1.573921833123981,
-0.48265548564477273,
2.813953075444565
],
[
-5.206944775863731,
3.672310820873687,
-0.4317468949475543
],
[
2.1448839799519224,
-3.3629643128780256,
-1.023683391550134
],
[
-1.2212198940485062,
-0.5971627384046791,
-2.7869459115352755
],
[
0.9223328079136676,
1.5511209872930494,
-0.3949004158632202
],
[
0.7331742502888898,
-0.14964258430432312,
1.7930449865440687
],
[
-2.153951414077536,
1.7706994638040932,
-0.8438784711367143
],
[
-0.0711414142951572,
0.13056367951117911,
0.29896427423978184
],
[
0.523903421275017,
-0.32117710282182177,
0.5776532280598023
],
[
-0.5091856444111557,
-0.7360189355047687,
0.4314845421189557
],
[
0.781945857945887,
-0.8333930308135508,
1.0026821560310766
],
[
1.6692751611909957,
-0.7179187585366611,
-0.22264171681058173
],
[
-1.5741993633889453,
1.0265627680491336,
1.1334596205744858
],
[
-2.6519187648096083,
2.327602968147462,
1.813027165621462
],
[
1.1491010528514296,
-1.1755401469996214,
-1.5601450573147628
],
[
-1.3324141292704075,
0.6017853518804823,
0.06735876351190848
],
[
0.8853172088241212,
-1.1548814879013787,
-0.8090050587798571
],
[
2.0507882108980247,
0.10328288810627691,
0.862143431699644
],
[
-0.35334979878774986,
0.02065128720057951,
-0.45542716480559026
],
[
0.8932528398379298,
-1.4268698203866796,
-0.5889192222531764
],
[
-1.3684063355079,
-0.12949085158067844,
0.43795576734404124
],
[
0.52630579263111,
-0.4424352792769725,
-0.20703801130403127
],
[
-0.11798288568753901,
0.20154508026294313,
0.5856018683047811
],
[
0.4160529921048906,
-0.06255618900491777,
0.2228641746635918
],
[
0.3223735184484391,
-0.3109570508145299,
0.4336215251591769
],
[
-0.24201549751024978,
-0.6699363775706547,
-0.9232261084540196
],
[
1.0525942396206593,
0.6880539001803226,
-0.9576398613095305
],
[
-1.5898321228451089,
0.24077485049765376,
1.8937060809285158
],
[
3.10597996034233,
0.9579043823433242,
-3.5710209469826815
],
[
-1.197291581516159,
0.23623115969094963,
2.9205680612945635
],
[
-0.7048444812106324,
-2.1879792264083315,
-0.19807595195089567
],
[
1.5405054546581844,
3.318472742276017,
-0.22571709905921183
],
[
-2.0317470328752743,
-3.1211530602971473,
-0.318201891653202
],
[
1.136629536569619,
1.7860677022264633,
0.45403951348077126
],
[
-0.7306114317483647,
0.901457328295922,
0.6387966145596388
],
[
0.9272199424232644,
-1.3192227688638472,
-0.8867395514320605
],
[
1.7854042314367844,
2.954144886944793,
0.7225326991916842
],
[
-0.5893311812402321,
0.13824172774781815,
0.7891703176557259
],
[
-0.5007773446648306,
-0.7141330722661393,
0.24511906642641526
],
[
-0.7215396612123606,
-1.1237937618150435,
-1.0416838310792702
],
[
0.24499677965341554,
-1.2878488396917678,
-0.7670676338975935
],
[
-0.8544159483845584,
-0.9585028069771524,
-0.3392196055317416
],
[
-0.2278887733825535,
-0.4311627804680133,
-0.12714485355965635
],
[
-0.24475177246637722,
1.4963521240666002,
-0.010277075803921091
],
[
-0.0605701130462706,
-0.669303261653706,
-0.5909876900092348
],
[
0.7766337552180644,
1.373020276162923,
0.5681694985367426
],
[
-0.33964674195516237,
-1.2061725499950005,
-2.137685538704423
],
[
-0.8442687480718196,
-0.6527988837091404,
0.1304227461735022
],
[
1.4512231011372527,
1.252116818077679,
2.2943383640453168
],
[
0.1515696850816655,
-0.9403072289804634,
-1.2544367976363608
],
[
0.8653306933363377,
2.5080843685817307,
-1.4343978288238226
],
[
-0.7977217189449228,
0.2813376332862687,
0.48063038199261504
],
[
0.32208861628581215,
0.4167546233060022,
0.4455574947578153
],
[
-0.7621761629776066,
-0.37387272824078355,
-0.04441915254849465
],
[
0.5345449723722225,
-0.49192673105871954,
1.737200693540885
],
[
-1.3631159148320275,
-0.5960396081136538,
-0.17681366452635683
],
[
0.8246898551607019,
-1.4647743836061882,
-0.29675270494085154
]
] |
[] | null | null | null | null | null | null | 6.386278
| 1.969668
| null |
CO_1312206631679215766837091
|
13122066316792157668370917813405734902707232037150132654581887462818379491429514386261980822933618996132799603267927097936120930803618316983735530950828897
|
73967096839209640013152923753576303161712886777205358487032035832891628423049428910941096704864475572938787655371964164538556421782034864470148879622655
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-7.15857,
-1.31511,
-7.67531
],
[
-7.51753,
-0.788734,
-6.50707
],
[
-8.63022,
-0.00199884,
-6.11533
],
[
-9.21851,
0.366211,
-7.3316
],
[
-8.82746,
-0.103337,
-8.6099
],
[
-7.80482,
-0.909893,
-8.7728
],
[
-10.171,
1.32558,
-7.48711
],
[
-10.4902,
1.24178,
-8.8839
],
[
-9.71069,
0.465556,
-9.60632
],
[
-7.51724,
-1.49888,
-9.97313
],
[
-6.88612,
-1.12868,
-5.68733
],
[
-10.8509,
1.77933,
-6.88378
],
[
-10.9717,
2.11074,
-9.37355
],
[
-7.98298,
-1.00984,
-10.7834
],
[
-6.60509,
-1.83414,
-10.1059
],
[
-3.91947,
-0.902766,
-7.92804
],
[
-3.22985,
-0.302007,
-6.8831
],
[
-1.95887,
-0.5982,
-6.62436
],
[
-1.27296,
-1.32353,
-7.60287
],
[
-1.94874,
-1.79843,
-8.67007
],
[
-3.44047,
-1.78575,
-8.83824
],
[
-4.10237,
-2.43777,
-9.62707
],
[
-3.88442,
0.533364,
-6.16178
],
[
-1.23592,
-2.35778,
-9.86759
],
[
-4.93806,
-0.684349,
-7.8564
],
[
-1.44536,
-0.117901,
-5.86576
],
[
-0.200367,
-1.36845,
-7.54112
],
[
-0.217739,
-2.7008,
-9.74727
],
[
-1.1818,
-1.45207,
-10.4931
],
[
-1.96179,
-3.17886,
-10.1375
],
[
1.90384,
2.48633,
-3.10815
],
[
2.61086,
2.26221,
-4.14822
],
[
3.78745,
2.95485,
-4.6281
],
[
4.18214,
3.76619,
-3.58531
],
[
3.53976,
3.86743,
-2.28959
],
[
2.2604,
3.43681,
-2.14833
],
[
5.37621,
4.40839,
-3.41677
],
[
5.35594,
5.02427,
-2.14302
],
[
4.2307,
4.80847,
-1.47224
],
[
1.40371,
3.54136,
-1.08741
],
[
2.38446,
1.49796,
-4.92045
],
[
6.00974,
4.78305,
-4.14041
],
[
6.12902,
5.74474,
-1.71594
],
[
1.48026,
4.40806,
-0.493852
],
[
0.509461,
3.11781,
-0.994517
],
[
-1.00452,
1.33955,
-2.42792
],
[
-1.56392,
0.684825,
-3.48113
],
[
-2.92677,
0.481563,
-3.39383
],
[
-3.64524,
0.750163,
-2.25304
],
[
-3.13243,
1.3894,
-1.1291
],
[
-1.66764,
1.57451,
-1.22237
],
[
-0.985247,
1.79751,
-0.256729
],
[
-0.8437,
0.489207,
-4.45383
],
[
-3.99534,
1.39608,
0.138481
],
[
0.0417616,
1.44382,
-2.55525
],
[
-3.41218,
0.201655,
-4.28507
],
[
-4.68692,
0.52931,
-2.32831
],
[
-3.47664,
0.740215,
0.776793
],
[
-4.89504,
0.928865,
-0.157182
],
[
-4.27366,
2.43849,
0.546734
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18525"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4458749317779007876471605
|
4458749317779007876471605388575070106287847434065564395618220633255320182109518225927065517598327712054590230767718099600770509997693983101082082249810949
| 2025-04-16T16:29:51
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.247987
|
[
[
1.6972666902588285,
0.9700463314354903,
-0.21738121736640076
],
[
-1.3763202844697582,
-1.6305813712804964,
1.7049204545972834
],
[
1.544655399401471,
1.1652194902712802,
1.2069227489924808
],
[
-0.5016359539220624,
-0.21197718273830884,
2.715126282655113
],
[
2.5704939869154644,
2.491697073717696,
-2.2541832038333673
],
[
-0.7454419552823677,
-0.8924072398118682,
-4.689957929160859
],
[
-1.5038367683998424,
-0.173612092735376,
-1.9753563521629427
],
[
-0.11965370461082886,
-0.3043271129691682,
-1.30408869660254
],
[
-1.2629274891800968,
-2.7453857543569464,
1.9882571730733694
],
[
-0.4081472823227735,
0.6987127969190884,
3.587282485945404
],
[
-0.24461474189805135,
0.14483740795109837,
0.7030882350026583
],
[
0.7167305820897849,
0.01667570951907702,
0.6160781605261181
],
[
0.31708613325983975,
1.0967519066226337,
-0.24483459790482734
],
[
-0.41133541124154516,
-0.583702520553935,
-1.3543910571272282
],
[
-0.09022855826804232,
0.07156074517987594,
-0.27634642492731043
],
[
-0.2262136180488736,
0.12600654583226575,
1.5926160983155269
],
[
-1.704543186893348,
-2.2018644124773017,
1.8178579267959882
],
[
0.6348114534111742,
1.013666283549097,
0.24622571835795834
],
[
1.024992987487932,
0.1349482240565681,
1.5210653268795482
],
[
-0.9667376503078751,
0.42672446443378764,
-3.5931409763823745
],
[
-0.701900058555782,
-1.6509364816514347,
-1.8210625340742423
],
[
1.700449615485132,
1.3534847473557057,
0.4847976723774621
],
[
0.19559292336154774,
0.24306751067087817,
-1.0491251113086122
],
[
0.5700775191083687,
2.1026907068566447,
1.3592174818913643
],
[
-0.2875053097840501,
0.35132773062286515,
0.5615781547438524
],
[
0.30506647094067335,
0.40034911551832975,
-0.37031643807989595
],
[
0.014829742980132671,
0.11084818967277442,
0.20602545947795242
],
[
-0.7652810328168891,
-0.33631507785247977,
0.35144698190859175
],
[
0.5085915561877176,
-0.6111780167853509,
-0.11331560718471816
],
[
-0.34730137357569507,
-1.4964258430432311,
-1.2689897909053998
],
[
0.8645241210037866,
1.2299057240597953,
1.2373036401852364
],
[
-1.8031097950593966,
-1.8284040768646126,
-0.8432236731678153
],
[
0.13191967504015065,
1.3608523086084165,
0.2775510797336689
],
[
1.0449057839990843,
-0.687360074517913,
0.4640609578921983
],
[
-0.9297090419871584,
-1.7843634929431702,
-0.7665516010611765
],
[
-0.08635614378971934,
-0.48453748775405847,
-0.8639126871387883
],
[
-0.40829818940434753,
-1.2292292440389458,
-2.1619173999640746
],
[
-0.12074387818288977,
0.6159133769312958,
2.6378644587354256
],
[
-0.11002297077554611,
1.611570548130476,
-0.6939167270276827
],
[
-0.13737010925941623,
-1.4251395926410457,
0.13679726944688939
],
[
1.0324602861796142,
0.9548819043014528,
0.6040576309248735
],
[
-0.44704921993199565,
-0.012729402607707439,
-0.5398267202273149
],
[
0.8248503023451339,
0.3366307685288761,
0.43089609122902467
],
[
0.08773815778103125,
0.8167759061988434,
0.20273889404332648
],
[
-0.1379446836360991,
0.04341137077384487,
0.14588768654757076
],
[
0.08817786979458328,
2.744965122549111,
-0.599183505646447
],
[
0.3126933495347097,
-0.6569878561459376,
0.9908350828454346
],
[
0.26566454521347727,
0.6261299598102755,
-0.9610916439800177
],
[
-0.32905115680809144,
-3.54457318001371,
-2.654169361802049
],
[
1.485446051935601,
2.0860865914731077,
0.7845867318734331
],
[
-0.7211754027395958,
0.6335452215772769,
0.977409556277811
],
[
-0.03252841171022469,
-0.6843636149383822,
-0.5988105743529016
],
[
-0.3998673403239941,
0.24139062077304224,
-0.37093220835528434
],
[
-1.7447503840299783,
1.2543977699428501,
-1.6746870013577897
],
[
0.4767102670000014,
-1.8056639407791415,
0.6754999921011009
],
[
-0.34775409482041725,
0.0019568485526181697,
1.512080284551345
],
[
-0.4511167728778713,
-0.24262519681109213,
-0.22272844501838293
],
[
0.7489284292359755,
0.4462339747786645,
0.40704193131434735
],
[
-0.10458814763368476,
-0.030157002324316846,
0.34625239590233975
],
[
0.8103970465150662,
-0.6684012882925738,
0.9900458561544437
]
] |
[] | null | null | null | null | null | null | 4.831954
| 1.802383
| null |
CO_4003837027288543583698941
|
4003837027288543583698941931902329155333255217729587281403908080897420763375687246396749578413449792527289175779906120811498943231511695085907308910410930
|
12300912505349237693616812124604940332637602860642330313871489601946398105742001837789122183818470171900822240389792871238671475461480734853920851487499981
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.83262,
-3.29275,
-7.24428
],
[
-6.4049,
-3.3971,
-6.07846
],
[
-7.54494,
-4.09669,
-5.81363
],
[
-8.17121,
-4.48914,
-6.90835
],
[
-7.83619,
-4.21986,
-8.17934
],
[
-6.48983,
-3.68097,
-8.28906
],
[
-9.37341,
-5.12455,
-6.96088
],
[
-9.73063,
-5.02833,
-8.30676
],
[
-8.82986,
-4.37388,
-9.11915
],
[
-5.88992,
-3.63921,
-9.5682
],
[
-5.80027,
-3.00625,
-5.27265
],
[
-10.1591,
-5.25959,
-6.32763
],
[
-10.571,
-5.69664,
-8.60683
],
[
-6.39758,
-4.11115,
-10.2613
],
[
-4.9123,
-3.33919,
-9.60128
],
[
-3.1133,
-1.77497,
-7.13212
],
[
-2.60298,
-1.10475,
-6.01745
],
[
-1.57941,
-0.271181,
-6.24737
],
[
-1.11262,
-0.0221366,
-7.50583
],
[
-1.5353,
-0.745817,
-8.53002
],
[
-2.7144,
-1.58641,
-8.39946
],
[
-3.37916,
-2.21018,
-9.29023
],
[
-3.00513,
-1.33533,
-4.85496
],
[
-1.225,
-0.279174,
-9.95311
],
[
-3.88034,
-2.46983,
-7.0828
],
[
-1.1997,
0.116249,
-5.36723
],
[
-0.325149,
0.718083,
-7.6247
],
[
-0.194827,
0.164269,
-10.0776
],
[
-1.96197,
0.539473,
-10.1876
],
[
-1.32345,
-1.03881,
-10.659
],
[
0.151774,
5.14245,
-3.81948
],
[
-0.232797,
5.08699,
-5.08913
],
[
-0.483205,
6.05618,
-5.96174
],
[
-0.32846,
7.26254,
-5.35884
],
[
0.189748,
7.55509,
-4.05641
],
[
0.482433,
6.39042,
-3.28742
],
[
-0.570987,
8.50163,
-5.85375
],
[
-0.303104,
9.42695,
-4.94889
],
[
0.133565,
8.87777,
-3.7851
],
[
1.10021,
6.46489,
-2.10576
],
[
-0.631207,
4.07832,
-5.4623
],
[
-0.731999,
8.70161,
-6.82299
],
[
-0.806048,
10.3826,
-5.11312
],
[
1.40182,
7.32571,
-1.71368
],
[
1.30638,
5.59584,
-1.61579
],
[
-0.0915349,
2.39494,
-2.20302
],
[
-0.357728,
1.23349,
-2.87062
],
[
-0.694028,
0.175116,
-2.0142
],
[
-0.663342,
0.316733,
-0.611924
],
[
-0.253963,
1.38293,
0.00866257
],
[
0.153099,
2.54152,
-0.822435
],
[
0.546779,
3.62128,
-0.349445
],
[
-0.2277,
1.05847,
-4.08108
],
[
-0.250491,
1.37947,
1.52701
],
[
-0.0844348,
3.36112,
-2.75309
],
[
-0.755046,
-0.647556,
-2.65081
],
[
-0.822955,
-0.591141,
-0.0371276
],
[
0.718442,
1.30308,
1.97288
],
[
-0.85778,
0.52263,
1.82028
],
[
-0.833137,
2.33201,
1.68798
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13753"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4458404501485878998739277
|
4458404501485878998739277628810335891504544483145696321304872217232854097602471448873601141484135741519066566212956243344967977989059916771689035284919466
| 2025-04-16T18:08:39
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.732333
|
[
[
3.2201272910398617,
-1.6521593493814315,
3.9677287786964786
],
[
-1.4419258372609656,
1.2221999227966596,
1.5047821058648754
],
[
0.42441662682419806,
-0.13552930304883604,
2.6011870996563045
],
[
-0.4710165601578535,
0.8723253232955034,
-2.7397137295667493
],
[
0.09365692432242323,
0.34922110245537435,
-0.2704328620783865
],
[
-2.5023342884045117,
1.263083599954139,
-3.9095384876722723
],
[
1.9557471043790946,
-2.244304860964812,
0.18186818447700995
],
[
-3.0551268756981043,
0.944886478352366,
1.0257475228958022
],
[
0.4565502950966156,
-0.7384820166063225,
0.09199261001471845
],
[
-0.8241608130931146,
0.47994089274059565,
-0.45599957097707805
],
[
-0.05703160216798219,
-0.42781203615961444,
-1.528224740433536
],
[
0.3195422761047694,
0.3251106606866445,
-1.0125951901827523
],
[
0.5356897847151983,
0.44329388853420426,
0.053313997540584336
],
[
0.3742734125608251,
-0.2768516167377524,
0.7412659920767406
],
[
0.7799467727560697,
-0.2171349092562454,
-0.2777553246630407
],
[
0.36153997709145486,
-0.13596424501095897,
-1.0362850001436463
],
[
-0.3941836072257434,
1.376025408563234,
1.0570737515535906
],
[
0.01070668398126427,
-0.6743725253996854,
-0.3662115920046658
],
[
-0.7631735373673202,
0.25439204640451807,
2.57823881587211
],
[
0.8104404106189668,
1.1593740090654803,
-1.194394859375599
],
[
-2.4129782159069495,
-0.8720477930305396,
-0.11068383971899116
],
[
0.7472545748254124,
0.29135170580003267,
1.1630686307178109
],
[
0.5051267642860602,
0.22209402817831725,
0.38444923318213825
],
[
2.227050284022766,
0.8628546030036138,
-1.876512213731931
],
[
0.3178198538978378,
-0.19457646876611784,
-0.4486450189555375
],
[
0.08860153708969208,
-0.88304059336934,
-0.8324130020653975
],
[
0.4781542916598912,
0.30243990716741437,
-0.53434983390467
],
[
-0.09652199066713542,
0.6747237746412802,
0.9928341680352519
],
[
-1.0727065110097547,
-0.4047687849878782,
-0.3642649773805681
],
[
-0.21067235685194,
-2.24706281797289,
0.5424979490275914
],
[
-1.72220538641206,
-0.10198413319445414,
-2.1724852320846497
],
[
1.3805569574208463,
0.5983986153658462,
1.265204104634878
],
[
-2.157047611096038,
-1.1842303134213004,
-1.1638231661256813
],
[
1.1829250538938925,
0.6478336938125223,
0.6034158421871447
],
[
-3.735674449493234,
-1.925517987549991,
-0.6065250484368173
],
[
2.826654421477049,
1.4263798060126027,
1.7905645598009552
],
[
-0.9979554687059121,
0.6084547510603936,
2.45541432798407
],
[
2.3958147035830946,
1.7463071553600096,
-0.7059025653458068
],
[
0.4395212114948527,
-0.0876618369581662,
1.155544958691058
],
[
-0.7553463166132631,
-0.9324496533536759,
-2.735199526350698
],
[
0.4703444165473943,
-0.10398495294842751,
-0.4540655319431116
],
[
-0.09019473426699987,
-0.43889676839868413,
-0.6789604475923682
],
[
-0.3871525514193012,
-0.6800532230106631,
-0.4806217091718349
],
[
0.8338006533902165,
0.34985291744920605,
1.2853077032031932
],
[
0.4560559443121488,
0.3271799957247808,
-0.01919442676593518
],
[
-1.3812291010313054,
-0.029129012877249384,
-2.2911727844605734
],
[
1.652545289906147,
1.8169299349725156,
-0.0781356106132839
],
[
-0.11460048558329274,
-0.10766656536958788,
-0.20394007972137287
],
[
-0.8564063607535956,
-2.0479218436301956,
-2.8233587495806036
],
[
-1.3992035220981012,
0.8349671477851424,
4.081628934001777
],
[
4.6240878553358575,
0.10102014916474394,
1.1079485182497668
],
[
-2.6015079940251686,
-0.3094787685125587,
-1.3541568909661648
],
[
-0.0074828664049824654,
-0.29767592671289517,
1.0999001405658166
],
[
-1.3919226890531917,
-0.6287795065586017,
-0.10788598773532487
],
[
0.6451884834745862,
-0.73464862982151,
1.1913290172298272
],
[
-1.2395499007672872,
0.09120034783645463,
0.6261603146830058
],
[
-0.458987357735829,
0.31307842277734693,
0.4309819521547478
],
[
0.20133649892318128,
0.576165839296012,
-1.1331430626160115
],
[
1.2784128106829986,
0.18689451776012772,
0.46054412906586023
],
[
0.5044025837509202,
0.04620792183439412,
-0.4734232679243365
]
] |
[] | null | null | null | null | null | null | 5.370449
| 1.954764
| null |
CO_1060915633772023380610951
|
10609156337720233806109513300582224106332359232901851871951464044557133078478868842962941826152220192489089215560484466594270250981632516712569347286401037
|
10175042209240018153028297928735055079470781942443415507477970610889614828939001266541753381293511905305087904953793391786964117954955861667887448107479711
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-7.06796,
-1.64542,
-7.42764
],
[
-7.55541,
-1.13631,
-6.30883
],
[
-8.66244,
-0.363138,
-6.25675
],
[
-9.19116,
-0.0436644,
-7.39361
],
[
-8.63977,
-0.486819,
-8.61123
],
[
-7.55562,
-1.39853,
-8.56642
],
[
-10.2148,
0.918329,
-7.77759
],
[
-10.1064,
0.885725,
-9.20212
],
[
-9.20385,
0.124592,
-9.71154
],
[
-7.09753,
-1.98374,
-9.70222
],
[
-7.08333,
-1.22739,
-5.2802
],
[
-10.9792,
1.09279,
-7.10314
],
[
-10.9596,
1.27371,
-9.77428
],
[
-7.46372,
-1.59497,
-10.5886
],
[
-6.13538,
-2.2824,
-9.68472
],
[
-4.29312,
-1.18928,
-7.65155
],
[
-3.75325,
-0.307912,
-6.78252
],
[
-2.51443,
0.263602,
-7.07588
],
[
-1.68,
-0.432869,
-7.98718
],
[
-2.19317,
-1.45928,
-8.68966
],
[
-3.61002,
-1.57208,
-8.8256
],
[
-4.22106,
-2.04764,
-9.81056
],
[
-4.4097,
0.038599,
-5.78386
],
[
-1.43137,
-2.28585,
-9.60554
],
[
-5.31069,
-1.42629,
-7.45008
],
[
-2.13522,
0.908914,
-6.33871
],
[
-0.633861,
-0.304327,
-7.75821
],
[
-0.389002,
-2.02334,
-9.89377
],
[
-1.80658,
-2.29176,
-10.6162
],
[
-1.30399,
-3.24951,
-9.23559
],
[
1.6538,
2.69246,
-2.66579
],
[
2.03471,
2.61382,
-3.98204
],
[
3.23021,
3.06238,
-4.44488
],
[
3.93818,
3.68029,
-3.53893
],
[
3.56701,
4.02257,
-2.21791
],
[
2.23836,
3.46845,
-1.80292
],
[
5.29563,
4.08815,
-3.65625
],
[
5.50615,
4.66541,
-2.38402
],
[
4.51205,
4.69227,
-1.55832
],
[
1.73496,
3.67452,
-0.510166
],
[
1.28062,
2.11553,
-4.59412
],
[
5.77887,
4.55984,
-4.40631
],
[
6.4245,
5.24874,
-2.14106
],
[
2.47091,
3.79051,
0.132398
],
[
0.933804,
3.04734,
-0.272254
],
[
-0.701171,
1.31756,
-2.40912
],
[
-1.30525,
0.868908,
-3.61567
],
[
-2.64305,
0.733868,
-3.57569
],
[
-3.38317,
1.17698,
-2.50773
],
[
-2.83972,
1.52969,
-1.36218
],
[
-1.44727,
1.68023,
-1.2541
],
[
-0.694192,
2.03602,
-0.273752
],
[
-0.721044,
0.817844,
-4.72879
],
[
-3.75419,
1.62522,
-0.11153
],
[
0.0913261,
1.98105,
-2.67397
],
[
-2.98532,
0.475092,
-4.51739
],
[
-4.42832,
0.979934,
-2.70616
],
[
-3.55621,
0.858587,
0.708704
],
[
-4.82887,
1.41699,
-0.46816
],
[
-3.83238,
2.57916,
0.440777
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18388"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4458831181133783875251626
|
4458831181133783875251626378655755746704526385637666050918792869174271453354622143789271340101931858960143191410015480818998113885913040933620786997018503
| 2025-04-16T20:03:41
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.603719
|
[
[
-0.11553584930442853,
1.642909786019435,
0.8296550450573198
],
[
-1.9435878096453683,
-1.5692775375962278,
-2.2907131249592267
],
[
1.9123222907330408,
0.6726422976540518,
1.9834697760027438
],
[
0.1960161570156175,
-2.2497774108770674,
-0.04699975037161896
],
[
0.5167266620794688,
0.6307612461068588,
0.4811680968809824
],
[
-2.660170953781891,
1.1794819440441853,
1.7718269305055085
],
[
-2.8121838200054206,
1.8188466283649218,
0.8449278824511086
],
[
-0.6948230367992052,
-0.24791214835865244,
-3.3816412324280107
],
[
-0.8417666392767554,
1.1876300591671067,
0.7577356787381859
],
[
0.880187235332681,
-1.3065951418079942,
-4.050263677650478
],
[
1.8522109699060383,
-0.18239505833940217,
-0.047002352217853
],
[
1.255186996633841,
-0.45203175547017377,
-1.409550197288783
],
[
1.7808900282207325,
-0.9121682619593684,
2.460960596872956
],
[
0.1317492541118213,
0.3870341674156526,
0.39678241797250596
],
[
0.6142915594454136,
-0.4597418931436993,
1.447441751277121
],
[
-1.7089619890808185,
0.16107769850290954,
-1.479752345093453
],
[
0.3930830262687464,
-0.07698993098823022,
1.8456239625235382
],
[
-2.5797999236125317,
0.3123451357803879,
-1.2447882845184788
],
[
4.838479985020391,
-1.2042168289090838,
1.3542869832778668
],
[
-2.1251099485732516,
-0.41135058867791024,
-0.2967713515055288
],
[
1.1458834363420058,
2.5808796897996564,
-0.13257403936801063
],
[
0.9720584258564778,
-1.7882402438318832,
0.6008833785193501
],
[
0.7558146489353896,
-0.17408085869854142,
-1.532613187748276
],
[
-2.451658996586279,
1.004316982748129,
-0.23464056435987588
],
[
-0.29501597257963286,
0.28900440685589357,
-0.28168064334812243
],
[
0.5258548059505438,
-0.4386886206999613,
0.8839469031408623
],
[
-0.4723261560956514,
0.5425629951834422,
0.28732101234247254
],
[
0.43167491053507934,
0.16986196503005271,
-0.10729233315292576
],
[
0.007722843355968349,
-0.14772415634776087,
0.02736439739722254
],
[
0.46099511574642643,
-0.8817309974315422,
0.6118067962919095
],
[
0.5109418906191296,
-0.3801280002284441,
0.9241931279710031
],
[
1.7747800259811388,
2.0309057692596024,
-2.1693196524999063
],
[
-1.6753374629162987,
-0.7409537705286563,
0.2826077678895171
],
[
1.1323408266938504,
0.09255894521166019,
1.3178047626662974
],
[
0.0733113540543429,
-0.6822647923095934,
-1.1197652365626782
],
[
0.8452617860511432,
-0.019070578885195085,
1.350358195464473
],
[
-1.0571821618133423,
0.5055994330185766,
-2.502702883287667
],
[
0.4332707095586211,
-0.9568853259016601,
-0.5700428278252483
],
[
0.26062390177607236,
0.31919883240187663,
2.580268255934658
],
[
-1.8753370465162245,
0.41874677023919543,
-1.782455472371544
],
[
-0.023511279945135334,
-1.009208453668116,
0.8872642570892577
],
[
0.33550807187888976,
0.41400143634935355,
0.30095338568570207
],
[
-1.0285445075973907,
0.10996356195320231,
-0.005648651538195173
],
[
0.03865016562197534,
-0.15628596502189399,
0.7848859441903474
],
[
0.3375253699923454,
0.042145355760467046,
0.06210303411915657
],
[
-1.1340406995667536,
0.9555106838080115,
-0.28700488802503726
],
[
1.9862320694212119,
-0.3304674284414848,
0.9605495926812604
],
[
-2.168543435040086,
-0.45767776179803105,
1.3844423811303392
],
[
1.131495226667789,
0.283696640538461,
0.9170944241624759
],
[
-1.1524184067998249,
0.3840763018885932,
-0.7945778214121297
],
[
-0.47060026476040784,
-2.137932714096657,
-0.43253438707438907
],
[
-0.11879769719983115,
0.5528663062702232,
0.6636269004531183
],
[
-0.8547758704469334,
0.2955255008004648,
-0.9162791790091447
],
[
2.862247677958655,
-0.2575684670152365,
-0.6789300927196378
],
[
1.1750111049320342,
-0.25570554511166704,
-0.3363107414420897
],
[
1.560513652197918,
0.5560795863692571,
-0.9770886619089465
],
[
-0.001802775891459362,
-0.2694727808180274,
-0.9614082019384921
],
[
-0.39153232591326115,
-0.29807661103293664,
-0.4374050432245037
],
[
-1.0234925894929714,
-0.9475013338175718,
-0.007255378315919953
],
[
-1.4519993185970732,
1.8618898378966506,
1.513663074343717
]
] |
[] | null | null | null | null | null | null | 5.166732
| 1.912393
| null |
CO_4578199192224767255644264
|
4578199192224767255644264533823105405792313161935247005440241936143807798567016933242164611295695234988745445814020911279600709357045095876409618620200822
|
11062107339327100304755473299249920047643977344027821072702555966485372780843406808763019795843719173138400616756245364723166575807297275485050906190903745
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.452122,
-1.88496,
-4.85288
],
[
-1.05587,
-1.09657,
-3.88419
],
[
-0.712992,
-0.981364,
-2.63962
],
[
0.493831,
-1.56838,
-2.38924
],
[
1.16531,
-2.50062,
-3.25153
],
[
0.734686,
-2.53693,
-4.59852
],
[
1.13938,
-1.81654,
-1.15137
],
[
2.05202,
-2.78878,
-1.33043
],
[
2.15689,
-3.23457,
-2.59781
],
[
1.15418,
-3.24811,
-5.58825
],
[
-2.13973,
-0.764468,
-4.12958
],
[
0.637115,
-1.53724,
-0.251621
],
[
2.70869,
-3.09109,
-0.622086
],
[
1.84253,
-3.993,
-5.5539
],
[
0.789041,
-2.98345,
-6.5829
],
[
-1.31174,
-1.25788,
-7.39518
],
[
-2.51012,
-0.52786,
-7.58185
],
[
-2.68527,
-0.0574231,
-8.89368
],
[
-2.07124,
-0.474339,
-10.0581
],
[
-0.778191,
-1.06287,
-9.84925
],
[
-0.567088,
-1.65886,
-8.49644
],
[
0.50725,
-2.22323,
-8.30017
],
[
-3.27467,
-0.255789,
-6.63802
],
[
0.364282,
-1.32981,
-10.8707
],
[
-1.0107,
-1.60786,
-6.40544
],
[
-3.57368,
0.442293,
-9.09345
],
[
-2.39394,
-0.236331,
-11.0691
],
[
0.287925,
-2.37947,
-11.1954
],
[
1.33029,
-1.09957,
-10.4157
],
[
0.15376,
-0.618694,
-11.7328
],
[
-5.40264,
3.28608,
-6.05846
],
[
-5.42803,
3.561,
-7.33365
],
[
-6.43268,
3.72178,
-8.19633
],
[
-7.59628,
3.56698,
-7.52076
],
[
-7.7431,
3.39571,
-6.09861
],
[
-6.55468,
3.08507,
-5.39785
],
[
-8.86372,
3.72931,
-7.93559
],
[
-9.70593,
3.74474,
-6.86554
],
[
-9.07631,
3.44534,
-5.78421
],
[
-6.45946,
2.67217,
-4.08822
],
[
-4.51809,
3.99427,
-7.83822
],
[
-9.18854,
3.65723,
-8.9046
],
[
-10.7502,
3.85956,
-6.99332
],
[
-7.38845,
2.60699,
-3.7006
],
[
-5.63154,
2.64283,
-3.49758
],
[
-2.79807,
3.39377,
-3.66951
],
[
-1.58695,
3.79413,
-4.16833
],
[
-0.644611,
3.96913,
-3.10339
],
[
-0.895129,
3.61081,
-1.80475
],
[
-2.03566,
3.05216,
-1.3616
],
[
-3.11756,
3.11563,
-2.32964
],
[
-4.27489,
2.6983,
-2.15696
],
[
-1.16225,
3.89323,
-5.29673
],
[
-2.27483,
2.60929,
0.0398207
],
[
-3.68743,
3.45512,
-4.22421
],
[
0.280357,
4.21269,
-3.29617
],
[
-0.128489,
3.82886,
-1.02144
],
[
-1.28975,
2.3753,
0.519001
],
[
-2.92049,
1.78529,
0.16038
],
[
-2.54225,
3.43713,
0.593438
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4685"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4458455263015574810658191
|
4458455263015574810658191630715110226976292097432602608642520815016513699124206884302537703704927216534582358201568618899549545446513790699927188078932995
| 2025-04-16T18:55:31
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.356315
|
[
[
-0.12285007270934159,
0.22165821893411627,
1.0274777506414359
],
[
0.16953803517391527,
-2.422219106448166,
-1.4429102024195088
],
[
0.6306875271302278,
-0.17760679398669868,
0.6942766490900577
],
[
1.0168969092896911,
0.7383432514738405,
-2.0398864751774157
],
[
-0.21687515827388085,
-1.7889427423150728,
0.461038479850327
],
[
-1.7106922168264524,
2.2507487668044406,
1.1365037806683074
],
[
0.05970456553241476,
-0.38201173690188595,
0.510447539834663
],
[
-0.20101733911847294,
1.3738962310617149,
-1.5457568476405459
],
[
0.13409872126115546,
0.9929859423989041,
0.6279946162780009
],
[
0.1711334005564181,
-0.6797366650521888,
1.091079881832436
],
[
-0.08661459384896689,
0.7707319006771935,
-0.10481537553812387
],
[
0.13887831279307886,
0.16028890545295774,
0.08527377575636054
],
[
-0.26316156913633504,
-0.45660233202129635,
0.37076395563215003
],
[
-0.21008780873136,
1.2686775693573153,
-1.094670429635405
],
[
0.8509294744309508,
-1.602850026836067,
0.22639748184941214
],
[
-1.1136335522711345,
1.1980764717967596,
0.40742396906971157
],
[
1.6422983521544368,
-2.6109136681612073,
-0.980414688678122
],
[
0.803588882202673,
2.0660176841879134,
3.257819370150257
],
[
-0.9059151581769028,
0.3988166280864828,
-0.3681178780121359
],
[
1.6740061849265502,
0.8604262131851805,
0.822582359711133
],
[
-0.06609426624216717,
-1.4042988043064208,
-3.3412865973381187
],
[
-0.4403754843416943,
0.3554646661349818,
1.5214556038146536
],
[
-0.77850708450657,
0.5021303047065292,
-0.11801063871403539
],
[
-1.7035588217348046,
-1.8754194383136356,
-0.7015921734180878
],
[
1.137058841198235,
0.1778279509165917,
-0.044441701882522965
],
[
-0.8661329292584988,
-1.1748333121060417,
-1.799653675978519
],
[
-0.8555217330340236,
-0.881869762564024,
0.36973232360035496
],
[
1.1067126412885997,
0.10965134040511804,
0.3398930500653177
],
[
-0.3959745447168379,
0.03582894038630664,
-0.41308862196224605
],
[
0.25746526044795315,
1.81431507950731,
1.1134254045724117
],
[
-0.0725078172090649,
0.15358785047719908,
-2.1686865365829577
],
[
2.488895752605718,
-0.2680270215939817,
0.7501079328620714
],
[
-2.3181756119594725,
0.3208046051693156,
0.6628290009413474
],
[
-0.4213208634467347,
0.7254294213322439,
0.5229710930411543
],
[
-0.2707893150124494,
-0.45610364482643956,
-0.1103651135553218
],
[
0.0869294172432852,
0.8141090138089571,
2.869003805346368
],
[
1.3191663955287762,
-1.1947027445132934,
0.013921958829077652
],
[
-0.9360098462839147,
1.076392459841305,
0.3818725381283651
],
[
0.19527506447995635,
-0.3156338694202089,
-0.23792149246099478
],
[
0.03895709674938373,
-0.5417304043885509,
-2.625865611186132
],
[
-1.782529191348175,
0.09477615184409753,
-1.5804394579402403
],
[
0.32525159402432147,
0.0024483806703313937,
0.13682892524273682
],
[
0.9155029615493241,
-0.24991079990743081,
-0.04011994855958204
],
[
0.32123521072104855,
0.2077778029165754,
0.5326109333382562
],
[
0.33369805418207904,
-0.4059378812290383,
0.5659449200066422
],
[
1.4613182645253109,
1.2034926483739437,
0.11814159830781519
],
[
0.2739332125452424,
2.2041887284463733,
-0.7418427346586184
],
[
1.2767172742204855,
-0.8553569494392013,
1.0685912575495882
],
[
-1.0783134896441011,
-0.684714864179977,
-1.471764677154964
],
[
-1.5010744749813747,
-1.1635673179126675,
-2.0318727887765857
],
[
0.38984025857906,
-0.5103998393203723,
2.232882755997396
],
[
-0.7019260770181225,
0.16952329137858907,
-1.137358053515149
],
[
0.39653697714442865,
-0.6919740151729362,
-0.8007528698075743
],
[
-1.832168081083184,
-0.8541861186338853,
2.668340750956763
],
[
-0.8512937329037157,
-1.1128833532736542,
-0.5094154741618288
],
[
-0.37324785150357603,
0.6951612768096297,
0.46862719803293085
],
[
0.7893784653544486,
0.36340680176437534,
0.5802203830107174
],
[
0.3596336910839848,
-0.36045890998121305,
0.36644792637092405
],
[
0.2022501805923668,
0.09414780597857794,
0.3227095902536687
],
[
1.1088591644316792,
1.70174620219176,
-0.8745802566983342
]
] |
[] | null | null | null | null | null | null | 3.940504
| 1.680491
| null |
CO_1173353671466731219167813
|
11733536714667312191678134297121357514234321895002175020311354437804816277442452164090060317294280684373051036590855489027162359826284311816047871904861958
|
3514831642331244744591157004597507578452347917964614735748254431417300025505535755007884614633522981377799230318287362208638003177038923276144342872043294
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.83525,
-1.72844,
-7.64592
],
[
-7.58063,
-1.44925,
-6.51925
],
[
-8.24169,
-2.34926,
-5.75804
],
[
-7.81318,
-3.61434,
-5.96643
],
[
-6.93559,
-3.99459,
-7.05218
],
[
-6.5529,
-3.04018,
-8.02712
],
[
-8.05254,
-4.78562,
-5.2987
],
[
-7.28255,
-5.79556,
-5.87318
],
[
-6.67532,
-5.38972,
-6.98109
],
[
-6.11476,
-3.18723,
-9.29456
],
[
-7.69218,
-0.426205,
-6.22662
],
[
-8.70677,
-4.91323,
-4.53342
],
[
-7.19659,
-6.79441,
-5.49971
],
[
-5.61875,
-4.10509,
-9.3516
],
[
-5.96494,
-2.2487,
-9.78041
],
[
-4.47348,
0.0635814,
-8.28036
],
[
-4.01035,
1.17719,
-7.52764
],
[
-2.84875,
1.73923,
-8.07391
],
[
-2.12901,
1.33908,
-9.18832
],
[
-2.71118,
0.386851,
-9.99028
],
[
-3.94862,
-0.217816,
-9.50953
],
[
-4.4889,
-0.996158,
-10.3525
],
[
-4.39962,
1.36518,
-6.38114
],
[
-2.14414,
0.115137,
-11.3608
],
[
-5.44651,
-0.370458,
-8.0663
],
[
-2.39191,
2.38847,
-7.28771
],
[
-1.24154,
1.98656,
-9.45316
],
[
-1.15976,
0.491931,
-11.5272
],
[
-2.74425,
0.714953,
-12.0461
],
[
-2.25576,
-0.978939,
-11.7785
],
[
1.13309,
3.91414,
-2.71365
],
[
1.6489,
3.72974,
-3.94668
],
[
2.95877,
3.50022,
-4.3459
],
[
3.68915,
3.40633,
-3.24737
],
[
3.31872,
3.61717,
-1.89984
],
[
1.95775,
3.92075,
-1.68248
],
[
4.99753,
3.10987,
-3.21133
],
[
5.34069,
2.93372,
-1.88269
],
[
4.37221,
3.31775,
-1.06074
],
[
1.40171,
4.27644,
-0.446154
],
[
1.01512,
3.78389,
-4.76095
],
[
5.4548,
2.75135,
-4.04306
],
[
6.28222,
2.60357,
-1.52136
],
[
1.99901,
4.46468,
0.327452
],
[
0.447634,
4.65112,
-0.567
],
[
-1.75585,
3.66958,
-3.29735
],
[
-2.42109,
3.17905,
-4.4097
],
[
-3.67848,
2.67018,
-4.21421
],
[
-3.99245,
2.36866,
-2.8917
],
[
-3.25438,
2.70575,
-1.7966
],
[
-2.06615,
3.47956,
-1.98275
],
[
-1.36365,
3.87107,
-1.01826
],
[
-1.97403,
3.44028,
-5.53077
],
[
-3.8562,
2.31866,
-0.544998
],
[
-0.872075,
4.25992,
-3.35235
],
[
-3.95717,
2.04948,
-5.03265
],
[
-4.96308,
1.81051,
-2.87963
],
[
-4.70625,
3.02819,
-0.378145
],
[
-3.16421,
2.44841,
0.28232
],
[
-4.34641,
1.25424,
-0.388388
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16606"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4456012422436199699631355
|
4456012422436199699631355053154692881229902471823060324123743963530975347977686913486210425165177505336062779751539850743351184802359379247396421487157354
| 2025-04-16T21:28:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.254783
|
[
[
-0.8456217081135181,
-1.042481730591041,
0.026867184581898344
],
[
-1.285021500117449,
0.28050330792722133,
1.7105404424628001
],
[
-1.69003355772821,
1.0007134257139898,
-0.26563896039217594
],
[
2.821043106432312,
0.5531438365351871,
-0.7886022478946282
],
[
-0.4571400469096637,
2.555637444919121,
-0.21299277005166076
],
[
1.3623440337825967,
-1.107883472093916,
-0.6198118098719592
],
[
-0.16242155208278894,
1.2754944064904887,
0.062423494846981946
],
[
1.3767886167918846,
-0.8848141852188743,
-0.9731425284539925
],
[
-0.15324007036391632,
-0.3094709629738565,
0.8704303119550476
],
[
0.08973767661188761,
0.827122581389525,
-0.5942009701082688
],
[
-0.021312199508128453,
-1.5223272223030553,
-0.9212053412122521
],
[
0.17465326487002925,
-1.8504590601084543,
1.0143817912634565
],
[
-0.7449215860355606,
0.14682174934558953,
0.0855912009969129
],
[
0.4108813890737058,
0.47150657453193023,
0.42886014655089183
],
[
-0.8305656912392322,
-0.7394273540713554,
0.05176980180068421
],
[
-0.30558033557189535,
-0.8672560595495241,
0.09237768325735572
],
[
1.3612989588785926,
-0.5535211042391222,
-0.7296747671041118
],
[
0.6629504204322691,
2.6030430833032496,
0.4960376481084958
],
[
-1.4938977157858266,
-1.4669772800843384,
0.2187207345358901
],
[
0.1723397899269326,
1.5089190413769922,
-0.9523581134544383
],
[
1.3694037098976133,
-1.8016831160410671,
0.28922339558059157
],
[
-1.1930202172819506,
-0.7855494149800264,
0.22720492146404117
],
[
-0.7161408302767369,
-0.33254196717208917,
0.450509675423263
],
[
-1.173389287446152,
-0.27773797902148045,
0.6535751011689609
],
[
-0.32549269844200873,
1.6466564445964462,
0.05934854623939089
],
[
-0.5918246172145162,
-0.9061710063899163,
-0.06603485741982336
],
[
0.1865415339543769,
0.5064190145822979,
-0.052592852492717466
],
[
1.384359989332928,
0.1683862845743155,
-1.2427848629182714
],
[
0.8240047023190724,
0.31069252978073625,
0.646563125568235
],
[
-0.17929018850011968,
0.6460210742694775,
-0.13569018387430726
],
[
1.7525862776048153,
-0.5118872280841625,
-1.5976073066744854
],
[
-0.7291543978573047,
0.4325473963055593,
-0.2532546059592055
],
[
0.34458634703047897,
0.7178276939184699,
-0.45915647774104124
],
[
1.5052157469038814,
0.17688001160532474,
-1.7046515971530998
],
[
-1.8396440525956466,
-0.31580775947685025,
2.727190176360258
],
[
0.8308562307353661,
-0.5942096429290488,
-1.6528271565815005
],
[
-2.0320028810882875,
1.719750978131286,
0.1625360333170865
],
[
1.5594772501146938,
-2.3972717374741546,
0.6592341167279884
],
[
-0.01648000731817365,
2.1011556175785637,
-1.3210137063549416
],
[
-1.9202969494403597,
2.010151709132779,
2.3683175252997284
],
[
0.8460943768460345,
-1.560843219387562,
0.3464475343698924
],
[
-0.4118124163844516,
-0.3823690571180269,
0.9325060266887467
],
[
0.14529012919582057,
0.10259209793114046,
-0.34176637935382337
],
[
0.09592486695642424,
-0.027165789801357827,
-0.5224940878982477
],
[
-0.08742376802775195,
-1.3936268983364848,
0.5917769167002255
],
[
-0.4101216499733675,
-1.2023955365452588,
0.4704311447551955
],
[
1.790881117759429,
1.0501571769814462,
-0.6640215137986137
],
[
0.3680432917534268,
-1.9577722080312525,
-0.1077767101934954
],
[
-0.08749835428646098,
2.1520477299163,
0.7553029525093625
],
[
1.7770436322047498,
-0.9176755031547438,
-1.7267889721943528
],
[
3.0645672411172633,
0.289179164194613,
-0.6192567493420315
],
[
-3.3483289278115747,
1.9145858969566516,
0.718196288801625
],
[
-0.9599251495850918,
-1.329235540454494,
0.12024215550075991
],
[
-1.6022255837398987,
0.01650715324721542,
0.4482547420204321
],
[
-0.5818812281901101,
0.27724406187805267,
-0.04064786316046787
],
[
-0.8895668910063792,
1.3166772959648823,
0.47968070811719205
],
[
-0.11056632299742056,
-1.226319512667216,
-0.1733467044195044
],
[
0.44415683420182606,
-0.7619333239957632,
-0.11859475319357637
],
[
-0.5528836519117835,
-0.0812357104011373,
-0.020321720010935
],
[
1.0276468706466482,
0.3296894764175082,
0.7137297860998638
]
] |
[] | null | null | null | null | null | null | 3.92336
| 1.711828
| null |
CO_7058716970392294627415484
|
7058716970392294627415484045840307813591970885478100597465109644862504000524628557865036495420793407748836244857940294388468271038594240331790702738731049
|
6465088091826492567339914045792220133058210550114452108344280062859826969779557393669226095123728929852955259432126358831603804746760547063317314714507275
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.97729,
-3.29492,
-5.14104
],
[
-2.01389,
-4.15467,
-4.67341
],
[
-2.17878,
-5.44357,
-4.25466
],
[
-3.5446,
-5.81782,
-4.37081
],
[
-4.56608,
-5.11876,
-4.95466
],
[
-4.29191,
-3.73557,
-5.26163
],
[
-4.10902,
-6.99216,
-4.00643
],
[
-5.48706,
-6.87952,
-4.23188
],
[
-5.77121,
-5.78148,
-4.91255
],
[
-5.21602,
-2.90282,
-5.7256
],
[
-1.1628,
-3.50812,
-4.29153
],
[
-3.4622,
-7.59888,
-3.58363
],
[
-6.03799,
-7.79678,
-4.09428
],
[
-6.05896,
-3.33049,
-6.135
],
[
-4.8367,
-1.95041,
-6.04819
],
[
-2.15936,
-1.10688,
-6.66341
],
[
-0.856426,
-0.811171,
-6.93076
],
[
-0.666986,
0.37901,
-7.61689
],
[
-1.51339,
1.46578,
-7.37423
],
[
-2.76969,
1.21985,
-6.85937
],
[
-3.18023,
-0.117298,
-6.68885
],
[
-4.35677,
-0.414546,
-6.53702
],
[
0.139815,
-1.51297,
-6.72091
],
[
-3.92707,
2.18116,
-6.78742
],
[
-2.34384,
-2.13368,
-6.28086
],
[
0.31821,
0.707229,
-7.67562
],
[
-1.17486,
2.42408,
-7.71867
],
[
-4.62042,
2.02058,
-5.86514
],
[
-4.63511,
2.02238,
-7.66173
],
[
-3.52377,
3.18363,
-6.7487
],
[
-1.79276,
5.22392,
-4.93317
],
[
-1.21229,
5.38029,
-6.12802
],
[
-1.30244,
6.39683,
-6.97155
],
[
-2.06507,
7.37259,
-6.47848
],
[
-2.74818,
7.33095,
-5.31415
],
[
-2.58244,
6.20707,
-4.46931
],
[
-2.32662,
8.57589,
-7.06301
],
[
-3.3825,
9.17386,
-6.22964
],
[
-3.60579,
8.38046,
-5.15932
],
[
-3.09875,
5.77928,
-3.34876
],
[
-0.679491,
4.61116,
-6.61964
],
[
-1.97835,
8.89776,
-7.98812
],
[
-3.87516,
10.1229,
-6.38671
],
[
-3.64297,
6.30538,
-2.6659
],
[
-2.84794,
4.83731,
-3.17605
],
[
-1.12329,
2.56351,
-3.77471
],
[
-0.021979,
1.85381,
-4.11104
],
[
-0.254548,
0.489651,
-4.18974
],
[
-1.46642,
-0.105539,
-3.83988
],
[
-2.57089,
0.617995,
-3.40636
],
[
-2.43563,
2.03646,
-3.52081
],
[
-3.28716,
2.86626,
-3.48048
],
[
1.05558,
2.43403,
-4.37593
],
[
-3.89507,
0.027657,
-3.17547
],
[
-1.00665,
3.56941,
-3.93043
],
[
0.498764,
-0.174654,
-4.52671
],
[
-1.4607,
-1.15944,
-3.89116
],
[
-4.54073,
0.823337,
-2.70405
],
[
-3.73561,
-0.809055,
-2.48012
],
[
-4.50575,
-0.327832,
-4.07059
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10210"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4456802863322932645077885
|
4456802863322932645077885454218200231703555191509930700903093224113160121057435969162906548929647459882817610984858595725045665706965803300917329263589020
| 2025-04-16T18:55:10
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.002052
|
[
[
-2.532585087285566,
-0.2968290257637166,
-0.35422228455822974
],
[
2.7737068506144245,
0.6067331961355401,
2.3813961390361476
],
[
-1.7780583522360238,
0.25501735678276466,
-2.0332647765117953
],
[
0.0703795069896238,
-0.8028560288467531,
1.0930312665079627
],
[
2.253931692030744,
1.4774150198932112,
0.1664032441029414
],
[
0.02244586727640166,
-1.0214631494304236,
1.5221060653731624
],
[
-0.5622979988686023,
-0.5121213942452257,
1.1112225080942615
],
[
1.223028177181161,
-1.16666351493117,
0.2103215412513842
],
[
-0.6218152314721664,
0.7803630681535153,
-1.7905862418529053
],
[
-5.5999536495148075,
-1.155397520737796,
-0.49015313920918535
],
[
1.184568553431725,
-0.18008461888357855,
-0.3824397406073848
],
[
0.0742909491614573,
0.5655763251234871,
-0.778580803483201
],
[
-1.9120577696992471,
0.15256228941995006,
-0.1872730863871799
],
[
5.493277953919348,
1.1433943367781116,
0.885455973956603
],
[
-0.08721735489318515,
0.09267472736907478,
-0.8748534505529081
],
[
-0.335893578762566,
0.17506088744669485,
-2.2104635142807894
],
[
0.9439714957600636,
-0.5098187603281044,
0.4108679462014967
],
[
1.370392411466547,
-0.47602945056876206,
0.03425018345559774
],
[
0.9691617037159181,
0.5655633158923169,
-2.2163653688216596
],
[
1.0106351326864456,
-0.7115919357775646,
-1.765062130297016
],
[
0.498318599973667,
0.6872299822062112,
2.248229312367816
],
[
-1.0094166013668389,
-0.06880105360764219,
-0.632010132299196
],
[
-0.23683131888893383,
0.6331896359252921,
-0.2541305608579975
],
[
-1.3153980548998145,
2.0637757600162523,
1.501321650373608
],
[
0.7040118904157409,
-0.3118338729953999,
1.1643131804997577
],
[
-1.9078037511065986,
-0.22384984074525227,
0.3629076809284796
],
[
0.157527479316568,
0.20377052607512158,
0.6489177964100372
],
[
-0.10408252218220385,
-1.3410652679985757,
-0.2953728591547347
],
[
-0.7594485608422593,
-0.1308039166467884,
0.42943342000445767
],
[
-0.06035155796261161,
-0.2645626633333632,
0.15673391621518712
],
[
-1.1169075421156294,
-1.7667706759906994,
-1.0565317002548336
],
[
-2.8941853404814424,
-0.07454159368200274,
2.419335393538777
],
[
0.016983421200355633,
0.35006279971208487,
0.2579986389259304
],
[
0.23059339254283354,
1.287939904309959,
2.992591501463059
],
[
2.3026859540461806,
0.11851149411408723,
0.2603567788960447
],
[
0.4965276624825725,
0.5992225333399575,
-1.7128170579175812
],
[
-0.02275288513201786,
-0.8194124437159996,
-2.2134816559122705
],
[
-0.6612678932009262,
-0.022387152279720258,
0.5188731852225482
],
[
0.6515499975168032,
0.4303961031110508,
0.7639454184167508
],
[
-3.0256262758145307,
0.0870040035019942,
-1.2430667295936253
],
[
2.281103639534855,
0.2349783707292615,
-1.11183827836965
],
[
-1.0222003391967338,
-0.18360751868446276,
-1.0356128565331872
],
[
0.5917508982378852,
-0.2815587902161617,
-0.4508912795375882
],
[
1.6707798955963462,
-0.05302215712133334,
0.5950812614174507
],
[
0.266592970677989,
-0.13872306930111475,
0.8731622505007849
],
[
-1.4315618164287238,
-0.37244388101725906,
-0.7105728793359005
],
[
-0.011437716044820467,
-0.06350326103410672,
-1.4346623498576163
],
[
1.3751971541787327,
0.06427470844249827,
1.4901944213127158
],
[
0.6197294180745478,
1.5283808512075783,
-0.7977043733033625
],
[
-0.9795690886520605,
-1.674912494698073,
-2.1607725876210995
],
[
1.5109961819538305,
0.6348504811046848,
2.2131650979537962
],
[
0.8426599398171076,
0.4109806928716382,
-1.0030160596311113
],
[
-0.6097036372527307,
0.0504016643226205,
1.446487740991308
],
[
-1.2457769860874122,
0.1201320106768524,
2.7122469061561136
],
[
0.07829909328498913,
0.13085205080211806,
-0.24072801726544113
],
[
-0.31904142070471747,
-0.4163487352934926,
0.22162135944580078
],
[
-0.8695500206458654,
-0.3776219886640289,
-0.49707838660211
],
[
0.9182349000950615,
-0.724336645913949,
-1.1202595873471453
],
[
-0.9903884325752585,
-0.08921123639053441,
0.2086693688927716
],
[
1.4198621811963439,
0.7818461205069157,
-0.24681850565827948
]
] |
[] | null | null | null | null | null | null | 5.738874
| 1.89249
| null |
CO_3636927533636350390952381
|
3636927533636350390952381300430395479445076961090181867064450837409025745252512589522274154024186406408808048272283098132625463141152240335908109723492253
|
9509021680877725170623778487560723007321731389722981792497026039380051721178856598538457434967776200114553262893144917353613755173499584417272073638981806
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.363256,
-1.25063,
-4.2291
],
[
-1.14887,
-1.96447,
-3.35599
],
[
-0.632641,
-2.42162,
-2.1153
],
[
0.638454,
-2.07407,
-1.95286
],
[
1.41248,
-1.29084,
-2.76786
],
[
0.885451,
-0.824296,
-3.9906
],
[
1.48263,
-2.3747,
-0.862705
],
[
2.65727,
-1.66179,
-1.02828
],
[
2.6715,
-1.02956,
-2.15643
],
[
1.53082,
-0.0250618,
-4.84739
],
[
-2.26498,
-2.02861,
-3.47548
],
[
1.23563,
-2.96335,
-0.0455229
],
[
3.65578,
-1.80922,
-0.478769
],
[
2.41472,
0.196248,
-4.74558
],
[
1.10824,
-0.0263505,
-5.7672
],
[
-1.74443,
-0.533526,
-6.5887
],
[
-3.12289,
-0.692638,
-6.78232
],
[
-3.50844,
-0.191785,
-8.04042
],
[
-2.59046,
-0.266499,
-9.05142
],
[
-1.22896,
-0.332661,
-8.94889
],
[
-0.73366,
-0.517275,
-7.63096
],
[
0.46879,
-0.5961,
-7.29097
],
[
-3.84659,
-1.25834,
-5.97712
],
[
-0.175943,
-0.439728,
-10.1879
],
[
-1.39367,
-0.830229,
-5.68775
],
[
-4.37674,
-0.443951,
-8.42985
],
[
-3.03622,
-0.256859,
-10.0723
],
[
-0.0558895,
-1.42888,
-10.545
],
[
0.849388,
-0.0671868,
-9.95203
],
[
-0.538001,
0.203985,
-11.0112
],
[
-5.37803,
3.22609,
-6.05235
],
[
-5.35674,
2.74722,
-7.36579
],
[
-6.37431,
2.24241,
-8.09314
],
[
-7.54609,
2.31575,
-7.42433
],
[
-7.75194,
2.66087,
-6.04333
],
[
-6.5321,
2.98766,
-5.30111
],
[
-8.83026,
2.20496,
-7.82326
],
[
-9.71235,
2.41784,
-6.81183
],
[
-9.07984,
2.67835,
-5.69744
],
[
-6.45247,
3.16038,
-3.97833
],
[
-4.4185,
2.66464,
-7.77986
],
[
-8.94426,
1.79942,
-8.72338
],
[
-10.8119,
2.45813,
-6.8684
],
[
-7.4309,
3.22174,
-3.6047
],
[
-5.52907,
3.29082,
-3.57991
],
[
-2.81235,
3.28667,
-4.87762
],
[
-1.67034,
3.3898,
-5.65291
],
[
-0.528711,
3.27298,
-4.91972
],
[
-0.485733,
2.93201,
-3.55026
],
[
-1.61987,
2.83823,
-2.80564
],
[
-2.93622,
2.83739,
-3.58689
],
[
-4.00924,
2.54411,
-3.01438
],
[
-1.6204,
3.54073,
-6.89088
],
[
-1.60006,
2.05962,
-1.56829
],
[
-3.75094,
3.29994,
-5.37517
],
[
0.323209,
3.55924,
-5.4137
],
[
0.540724,
2.93865,
-3.09678
],
[
-2.03225,
2.66866,
-0.668938
],
[
-0.543683,
1.74144,
-1.36023
],
[
-2.38493,
1.21185,
-1.59188
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4027"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4456787055176678688615978
|
445678705517667868861597890021453935954901701984639287150702706931661544675605258557837276152891644835886968319141082209468827946883718360629021961277266
| 2025-04-16T17:58:24
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.218607
|
[
[
0.44586537989550945,
-0.7667250574767789,
0.35462210159619323
],
[
-1.0576158028523481,
-0.695542880923955,
-2.246056770762396
],
[
1.2146415594867863,
0.6847408826423173,
2.0823963062311672
],
[
-1.0779795860440666,
-0.9139245081673426,
1.4256946531709733
],
[
0.6694680452485283,
-1.3046090658493472,
-2.6313685159711167
],
[
-1.7756993449838316,
0.14158119738920286,
0.33230519916479195
],
[
-1.2003834421242714,
-0.889844421271343,
-1.9438740127311123
],
[
0.5305381291718078,
-1.518051521658457,
1.443252778840324
],
[
-0.03342474773784995,
1.486777329925349,
1.5910029536504249
],
[
-1.2272214860283484,
-1.972659104900326,
3.3720447562348097
],
[
1.0006006790438482,
1.8696476760844667,
-0.4473050681450091
],
[
0.37517928869130845,
-0.14443889183625191,
1.5336148985483797
],
[
0.3249679927848116,
1.6701858073729081,
-1.6779783368438448
],
[
2.260752865574307,
0.7863516509021874,
-1.086765153494327
],
[
-0.5378406442686677,
1.438508745873599,
-2.0989440482796335
],
[
1.131863821550944,
0.22117167368835164,
0.36234308029569384
],
[
-2.706423107002264,
-0.3391519575296566,
-1.4409197900504718
],
[
-0.09017912318959566,
2.145738252798764,
1.8001089990694754
],
[
4.3742672527645405,
-2.2683719386296417,
0.24440182414789946
],
[
-1.9943151383882824,
0.42161183658390766,
0.05114319049932064
],
[
-2.0170075739594626,
-0.48514458520866677,
-1.0945620193756536
],
[
0.750142624145192,
1.0395329715258008,
0.48118110611215253
],
[
1.3746204115968548,
0.6738738382048286,
0.8096078198240756
],
[
2.319689019185603,
-1.9401793910787817,
-1.8070472556935706
],
[
0.28366932115300364,
-0.44924777999975574,
0.03903623623900232
],
[
-0.04760641418518826,
-0.8700226893783819,
-0.9737366166774307
],
[
-0.9063184443431785,
1.1875173124969651,
0.03854379347510718
],
[
-0.9801588404651087,
-0.9510788723893708,
0.3708563211734583
],
[
-0.189766956002503,
0.10593807218811023,
0.9740748566878554
],
[
-1.130692990745628,
1.7526860150437868,
-0.044374487521477046
],
[
0.6875465401646856,
0.38364699725997736,
-0.7580782551590005
],
[
0.6658341333416585,
2.763377521065303,
0.437496107842695
],
[
1.4683866134611077,
0.5714911888955281,
0.4411517018015149
],
[
-0.12387216463827858,
0.6568534274238458,
-0.2957735434747762
],
[
0.23796572384697337,
-1.1281822091297835,
-0.29539237300149
],
[
-0.18834461339456357,
0.1503299053511475,
2.287469489987463
],
[
1.8788625481633427,
1.3345910072862173,
-0.6777635983247118
],
[
-0.6298115722314358,
-0.603580625781967,
0.13177093616377164
],
[
-1.783691349332711,
-1.3740089777318565,
-1.8745044557213333
],
[
-1.401176588825578,
-3.09938428013905,
-4.103415059801434
],
[
-0.6653658010195322,
-0.947006983033105,
-0.7697605447498204
],
[
-0.904323695563751,
-0.39541037772509124,
0.5274289229221353
],
[
0.2881726833430802,
-0.052032588270321804,
1.1776042783452896
],
[
0.8670479118508012,
0.9780556814259299,
1.9194686950558586
],
[
-0.5604073239385363,
0.6308913384185606,
1.9298934256335607
],
[
0.8645674851076872,
-1.6564914233611008,
2.2042884658853446
],
[
-3.393210775348689,
2.1510677011681465,
-1.2250402716021485
],
[
2.668613944811337,
-0.9010366964880863,
0.4526822170286827
],
[
2.019830577123391,
-0.18168562159958845,
-1.6642275794969665
],
[
0.8027172637142711,
-1.8319686062052416,
0.364616226622163
],
[
-0.05979693107372302,
2.132603265727274,
-1.1578215741458389
],
[
-0.5946953208927355,
-0.31096789184050505,
0.1648091796435556
],
[
0.7584295044005953,
-0.33611603661557604,
-0.3540137032184679
],
[
-1.6921757444608991,
-0.4615154849932335,
1.4730092269369108
],
[
0.021931612368244525,
0.43848480941162854,
-0.43912226173896723
],
[
-0.6140704025155205,
-0.5231098581736362,
0.5974879691839335
],
[
-1.123464194625399,
0.7087299049201253,
0.18750248249681403
],
[
0.2770263740764717,
0.7498043841347674,
-0.20023765253034026
],
[
-0.005081102146344209,
-0.22846725052858743,
0.488227772995999
],
[
0.14892317382061226,
0.26419580301436424,
-0.7830776610576925
]
] |
[] | null | null | null | null | null | null | 5.329868
| 2.026676
| null |
CO_1477002703884389211627756
|
1477002703884389211627756552118963945443237549055774719124309261300870289363535032050230917438477784512430566462335675090206911941686766754892951911319459
|
4804921757644757318500494424028414447041383145201015532735818881859760899337457756064955775903915352895138523104980706104811107537091060171199706920230988
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.221225,
-2.23836,
-5.16784
],
[
0.948534,
-1.77849,
-4.10564
],
[
1.02908,
-2.29279,
-2.93374
],
[
0.298756,
-3.35911,
-2.76693
],
[
-0.533827,
-3.9585,
-3.67391
],
[
-0.424888,
-3.41408,
-5.0034
],
[
0.159468,
-4.08384,
-1.60467
],
[
-0.702915,
-5.15503,
-1.94141
],
[
-1.0467,
-5.18968,
-3.23194
],
[
-1.1559,
-3.95185,
-6.04527
],
[
1.5222,
-0.938644,
-4.30562
],
[
0.608289,
-3.75816,
-0.790211
],
[
-0.920195,
-5.98897,
-1.14298
],
[
-2.08229,
-4.40131,
-5.67825
],
[
-1.28396,
-3.33363,
-6.78619
],
[
-0.906427,
-0.363704,
-6.89971
],
[
-0.599995,
0.890824,
-6.39367
],
[
-1.44943,
1.88662,
-6.88888
],
[
-2.63322,
1.6794,
-7.62157
],
[
-2.7001,
0.4627,
-8.22735
],
[
-1.86855,
-0.682428,
-7.79634
],
[
-2.15442,
-1.86279,
-8.13079
],
[
0.212765,
1.03552,
-5.50652
],
[
-4.01141,
0.289308,
-8.95409
],
[
-0.408008,
-1.11735,
-6.38579
],
[
-1.41931,
2.77511,
-6.27138
],
[
-3.21253,
2.51518,
-7.87684
],
[
-4.58226,
-0.420837,
-8.41325
],
[
-3.86443,
-0.0766529,
-10.0189
],
[
-4.49853,
1.20593,
-9.00438
],
[
-4.96216,
4.68309,
-5.53461
],
[
-4.38876,
5.45014,
-6.46657
],
[
-4.69488,
5.59398,
-7.7771
],
[
-5.54344,
4.67949,
-8.19121
],
[
-6.13309,
3.77069,
-7.35942
],
[
-5.80876,
3.7884,
-6.02314
],
[
-6.00772,
4.37192,
-9.45838
],
[
-6.69888,
3.20401,
-9.3411
],
[
-6.78609,
2.82835,
-8.05871
],
[
-6.31668,
2.91899,
-5.11495
],
[
-3.65606,
6.20633,
-6.0325
],
[
-5.47991,
4.73827,
-10.2787
],
[
-7.14119,
2.77203,
-10.2742
],
[
-6.96806,
2.27383,
-5.69474
],
[
-6.62883,
3.23983,
-4.25238
],
[
-3.32026,
3.33001,
-3.3958
],
[
-2.10422,
3.26898,
-4.06
],
[
-1.2307,
2.40967,
-3.58625
],
[
-1.25605,
1.95446,
-2.27411
],
[
-2.27731,
2.26945,
-1.47196
],
[
-3.5078,
2.70839,
-2.08719
],
[
-4.59755,
2.74451,
-1.54642
],
[
-1.95564,
3.96704,
-5.08018
],
[
-2.27635,
1.71075,
-0.104165
],
[
-4.12702,
3.77264,
-3.82907
],
[
-0.365226,
2.35725,
-4.17926
],
[
-0.330406,
1.34673,
-2.04257
],
[
-2.69011,
0.659794,
-0.052381
],
[
-3.0364,
2.32543,
0.402371
],
[
-1.38297,
1.71638,
0.54563
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6013"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4451177294510242262250934
|
4451177294510242262250934291747052230208078782876834643435081818343103010605072790332954266848652259468875087154697270667314749355541507126555507566498787
| 2025-04-16T21:43:16
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.898321
|
[
[
-0.24329560585739526,
-0.7599299023955559,
-0.9753237428801924
],
[
-2.65936004503895,
-1.708762514202876,
-1.1428869767624745
],
[
2.8906598388343245,
2.933403836049139,
-0.6568881187069662
],
[
1.5795374845791081,
0.9730861551189219,
1.6673454585674194
],
[
-1.0810020640859381,
-0.23219656346403844,
-1.740643803390592
],
[
-0.3801622578705256,
0.8896579556245704,
2.416416989346267
],
[
-0.8216110037837596,
-3.934581257674865,
1.4137738610087005
],
[
1.8570720859532948,
2.319944867398617,
-0.052872117321837296
],
[
-0.7615040193671474,
-1.314539445642583,
0.0937059257598309
],
[
1.7103062763017371,
1.6271556070723494,
-1.1330173067146998
],
[
1.303529299662222,
-0.0866800736458568,
0.7218475463500549
],
[
-0.9867545206683888,
1.4690544206611766,
-1.664765294385334
],
[
-1.6655978851802253,
-1.0117842814398113,
0.5435170054692553
],
[
-1.3397773541127282,
-0.6953694245083526,
0.23304563261841207
],
[
0.6249114284906687,
-0.5314791302264505,
0.26346728606883424
],
[
0.899501607210005,
0.8505782251893559,
0.4086203846963289
],
[
-0.21298322994880262,
0.12620905619748155,
-1.5418584146998826
],
[
-0.32659544760420084,
0.8362116975670894,
2.8356915007299324
],
[
0.736695415525618,
-2.4564767485296346,
-0.13374617109644366
],
[
0.5041077078443962,
0.11032044852830418,
0.0551964332909091
],
[
-1.0887512294529742,
1.783183989317074,
-0.7438981931835065
],
[
-0.09016568031738648,
-0.27605761999533246,
-0.1983625886776786
],
[
-0.06640475322609542,
0.13560042017923302,
0.044554882193703516
],
[
-0.1504608649449273,
-0.8555520879067541,
0.29822491626827674
],
[
0.29230441516272876,
-0.8628242481308834,
0.6835700518370013
],
[
-0.14940234716871384,
-0.3719118034623987,
-1.5306010933272887
],
[
0.2473523177772958,
0.7472242199526821,
0.18340370739613
],
[
-0.7221554314877492,
-0.35480553175569274,
-0.3234047168391952
],
[
0.8217150776331211,
1.0309295333119233,
0.41514668233336827
],
[
-0.5907968879520721,
-0.3013492999543145,
-0.42774265359337355
],
[
2.960762249200023,
-0.8292430860702641,
-2.179757392308779
],
[
0.5565696007433338,
-0.10321177097587993,
0.6378642863257761
],
[
-2.171539894619617,
0.6399154084402741,
0.8702568555394452
],
[
0.23410371675358652,
1.8032875878853891,
-3.0755426958145033
],
[
0.4740000105062143,
-0.32548576018538466,
0.6171535903028527
],
[
-0.8827110261796954,
-0.8066677335796152,
1.4550608243324552
],
[
0.7424238136508864,
-0.01570565451482075,
-0.4393260730273
],
[
0.6098727572579431,
-0.5375631140037039,
-2.116740676520437
],
[
-1.3789438127557438,
0.40056680331991074,
1.2892841915308775
],
[
-1.998625530316001,
2.303852448441107,
-0.7261449290466037
],
[
-0.9871274519619339,
-0.08886172171309561,
0.7737066782047742
],
[
-0.28025092884251984,
-0.5447268639680818,
1.1232040100019955
],
[
0.8093606444318421,
-0.2329753827700931,
0.5899599607467907
],
[
1.5515849832047859,
-1.6751249788071858,
0.6987778430749393
],
[
-0.18452597040507732,
0.07749859192698418,
0.5536295144988737
],
[
-1.7952348737910488,
1.6665345498244781,
0.040968714165228355
],
[
1.6953369876352522,
0.3158723719916621,
2.155438802841326
],
[
-0.3899066056580279,
-0.39547238839366905,
-1.673741663892757
],
[
3.2534916325809777,
-2.536340418683357,
-0.401466174834809
],
[
-1.624189502365549,
1.989848635686521,
-0.5287428552703232
],
[
-0.12375898432709803,
-1.4764089726827172,
-0.018327318144338918
],
[
0.969070639097727,
0.11301726214988209,
-0.5490936292308716
],
[
-0.6584448900369976,
0.03776718573835146,
-0.08406218269337798
],
[
-1.983547831389765,
-0.9758527849477796,
-0.1003571120161039
],
[
-0.09340107610940972,
-0.6553833843016157,
-0.0632742985655116
],
[
0.5698433529473055,
-0.5754893592751628,
-0.058195494716674116
],
[
-0.5079324218084285,
0.8299369117326735,
-0.5177977554458134
],
[
-0.45427367964183446,
0.7162622497676584,
1.1748289756956516
],
[
0.9796167891663511,
0.05030019231949311,
0.9073635192471827
],
[
-0.022540010745969848,
0.7515736395739117,
-0.3664592010379381
]
] |
[] | null | null | null | null | null | null | 4.260837
| 1.805063
| null |
CO_5800099004373557630620519
|
5800099004373557630620519796920741714045734293517296801677163373195522398897721501506601078112998076038498870324786873227655279033534258237254456351471039
|
2142575616985340752865436643402866117160051846443392587052873046255710125105632808663268687618811538272707616169625362400843584184735185374203876982623382
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.85928,
-3.59998,
-6.70249
],
[
-2.99352,
-4.54905,
-6.20485
],
[
-3.32271,
-5.86504,
-5.87224
],
[
-4.61575,
-6.0583,
-5.98462
],
[
-5.56372,
-5.14231,
-6.33086
],
[
-5.15119,
-3.96787,
-6.97845
],
[
-5.2513,
-7.03844,
-5.36017
],
[
-6.60966,
-6.83779,
-5.56399
],
[
-6.82227,
-5.63461,
-6.1197
],
[
-6.17125,
-3.18604,
-7.40327
],
[
-1.99681,
-4.21546,
-6.33763
],
[
-4.78381,
-7.77441,
-4.7192
],
[
-7.26549,
-7.54758,
-5.1909
],
[
-7.06645,
-3.45604,
-7.09857
],
[
-6.08748,
-2.21952,
-7.75715
],
[
-3.08148,
-0.92356,
-6.64101
],
[
-2.03958,
-0.499142,
-5.79585
],
[
-1.52468,
0.779885,
-6.19901
],
[
-2.3236,
1.74505,
-6.86933
],
[
-3.35638,
1.31623,
-7.62579
],
[
-3.72793,
-0.127701,
-7.53789
],
[
-4.67208,
-0.574794,
-8.20394
],
[
-1.5463,
-1.16827,
-4.90544
],
[
-3.93307,
2.26989,
-8.63374
],
[
-3.43098,
-1.89743,
-6.72504
],
[
-1.01771,
1.15525,
-5.34246
],
[
-1.89794,
2.72144,
-6.94332
],
[
-3.76542,
1.87609,
-9.63534
],
[
-3.38443,
3.18086,
-8.66982
],
[
-4.9503,
2.5632,
-8.39298
],
[
-0.962733,
4.94514,
-4.72754
],
[
-0.243133,
4.99528,
-5.9306
],
[
-0.479492,
5.73581,
-7.01452
],
[
-1.62755,
6.47332,
-6.74857
],
[
-2.30138,
6.67332,
-5.57881
],
[
-1.92211,
5.82726,
-4.54131
],
[
-2.34553,
7.37001,
-7.62532
],
[
-3.33848,
8.00748,
-6.85142
],
[
-3.29824,
7.57933,
-5.63434
],
[
-2.58215,
5.76902,
-3.37746
],
[
0.71984,
4.43296,
-6.05823
],
[
-2.0658,
7.66144,
-8.59038
],
[
-4.1355,
8.61215,
-7.34658
],
[
-3.42962,
6.43616,
-3.39812
],
[
-2.41739,
4.97404,
-2.75403
],
[
-0.0826008,
3.01823,
-2.8189
],
[
0.655739,
1.96834,
-3.30161
],
[
1.09876,
1.20343,
-2.16523
],
[
0.326105,
1.04861,
-1.04171
],
[
-0.619168,
1.87699,
-0.72814
],
[
-0.90503,
3.0119,
-1.64086
],
[
-1.87312,
3.76743,
-1.44941
],
[
1.13309,
1.81775,
-4.41521
],
[
-1.51151,
1.56466,
0.359158
],
[
-0.316397,
3.82809,
-3.48012
],
[
1.56969,
0.380108,
-2.48862
],
[
0.639142,
0.166214,
-0.414254
],
[
-1.79567,
2.46946,
0.833862
],
[
-1.21297,
0.735181,
0.976325
],
[
-2.44602,
1.06836,
0.000424277
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10977"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4455844082891315886396018
|
4455844082891315886396018774613663192311507234249939972387244487237190164285997607909747593874007705694557891928716289330830737816810821478726891515277608
| 2025-04-16T21:56:50
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.771307
|
[
[
-1.4912481690375003,
0.3022582115720709,
-0.11639055579230921
],
[
-0.3757222072721439,
0.8347763457279797,
0.14438251850118117
],
[
2.1649355415955562,
0.9825742210523717,
-0.7100915377826041
],
[
-0.7773058988285235,
-0.979681835322202,
0.6138622548167977
],
[
-1.8724403243756649,
-0.6899619207519486,
-1.2841151903459267
],
[
-0.1442615326512985,
-0.20803972210413496,
-2.1541855802385994
],
[
3.0427117327513646,
-1.8313398266986827,
4.297031447307193
],
[
0.027366131961378572,
1.3220847997212861,
-2.643783658917857
],
[
-0.08636568389257748,
0.7567122858861318,
0.9322892061692436
],
[
-1.3547423063688229,
-0.8734484535865288,
3.184807228412828
],
[
1.473169674121343,
-0.4607219218918527,
0.6126697419595314
],
[
-1.3274662850153498,
1.2248711515969362,
-1.7076480567326306
],
[
-0.5678095764743676,
-1.2208859904484717,
1.5198424591495514
],
[
1.1925345393182638,
-0.1939698049525485,
-1.1814420015404923
],
[
0.34366442618155235,
0.6194128601160737,
-0.9526486529505722
],
[
-1.8777350814619274,
1.3697072586249177,
-0.859203345455184
],
[
1.330193887150697,
0.5217135340280371,
-1.5796892589427602
],
[
1.5437620988611187,
2.886379801779335,
1.4004220534177076
],
[
0.22150210816007415,
-1.0972505938174903,
1.386558549400688
],
[
0.5977221353449969,
0.09176711667443538,
0.7796475604391555
],
[
-0.5897474766376777,
0.8462634968512468,
-0.9235686848748345
],
[
-1.0006353703269686,
-1.1278656511713092,
-0.09515558775322773
],
[
-1.2025039468050103,
0.615783284619594,
0.24340141427091272
],
[
2.2009927939889,
0.5723367889215896,
-0.4292768755893765
],
[
0.6691384780588838,
-2.8575166542231005,
1.0987813466851815
],
[
-0.9696430452692146,
-1.2257471064957282,
-1.285741344242199
],
[
0.6143175779077539,
0.6131250650504876,
-0.352632122868195
],
[
-0.4738048720386617,
-0.20069254198025746,
0.2682065489841301
],
[
-0.8975588953552586,
-0.21979009333807875,
-0.2426377724012233
],
[
-0.38806796765264273,
-0.44609954605657265,
0.01786900293021355
],
[
-1.7986389559472455,
2.6365635356184085,
-0.9093452587954398
],
[
0.7443621890952429,
-2.5099403522286763,
1.714113644624209
],
[
1.5396945459152431,
0.6864320826944403,
-0.7331829231096699
],
[
0.4613116737049007,
0.2016873145237371,
-0.3091609096309673
],
[
0.6840817482630283,
0.25981472759728724,
-1.0341081221278368
],
[
-1.3652234102815963,
-0.11582161874913345,
1.1416337541597474
],
[
0.4889389442999687,
-3.3433810835565176,
-0.3596258855452827
],
[
-0.36636813641974697,
2.1524249976202348,
1.0310032522885542
],
[
-0.49386077009268603,
-0.252630596504076,
0.599257224623078
],
[
2.1128595892213338,
0.06356093529229452,
-0.1356880156691122
],
[
1.0123566876112993,
-0.4928503864718021,
-0.6615324142347198
],
[
-0.36287559149159315,
0.10861233647565981,
0.08807249502210483
],
[
-1.4626798973877897,
0.7674449016015287,
-0.3336390790007742
],
[
-0.9255547608334816,
1.4412710392920665,
-0.09627394799282403
],
[
0.035764501327910356,
-1.7481371205446146,
0.02060900719927643
],
[
2.3356470094210215,
0.46331509530510817,
-1.0812535758885615
],
[
-0.3398457831920661,
1.0002320841606933,
0.3214390220093813
],
[
-1.276535144984103,
-0.7544790345352513,
-0.15662593959647467
],
[
1.5137324569099577,
-0.5465047922280062,
0.40743134096737466
],
[
0.5208809432331456,
0.7101999480423555,
-1.220703861212089
],
[
-1.3838699749588512,
-0.17327775549430247,
0.5788544137378487
],
[
-1.6299265733115975,
0.48244733794604994,
0.01686334599665489
],
[
0.3522587579336109,
0.021728364813262444,
-0.045763873410452044
],
[
0.747879017921581,
0.9568766530808801,
0.6201630591135537
],
[
-0.6932922839315142,
-1.0026387919271762,
0.8863492744969552
],
[
0.1227117412178987,
-0.2877329713295282,
-0.07505719287738079
],
[
-0.05184655626458826,
0.418860817832454,
0.22419458537126197
],
[
0.7058245099587858,
-0.47986717376396465,
0.14221387966511248
],
[
-0.6640258502090038,
-0.48906036379089035,
-0.7843092016084694
],
[
-0.5887284201960138,
-0.10192602529522735,
0.1625208558807213
]
] |
[] | null | null | null | null | null | null | 5.574619
| 1.745355
| null |
CO_1206187812723200326433895
|
12061878127232003264338958949416585858970761353847840395304278282199213091557108220774905197218720956557074825700932672351676616188715059273974014739190306
|
7947715230276563309319548163500139052072666226450821774614428616433908545862711492096166750722040262464125512535543921283331384677250577722435456571999295
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.57573,
-3.33534,
-5.66436
],
[
-0.443583,
-3.23468,
-4.98654
],
[
-0.2339,
-3.60175,
-3.7136
],
[
-1.30782,
-4.10674,
-3.17762
],
[
-2.57344,
-4.15976,
-3.70443
],
[
-2.71155,
-3.68542,
-5.00422
],
[
-1.47773,
-4.83862,
-2.05342
],
[
-2.747,
-5.3179,
-1.95006
],
[
-3.46126,
-4.96633,
-3.013
],
[
-3.87605,
-3.70212,
-5.70614
],
[
0.177751,
-2.57343,
-5.59288
],
[
-0.728514,
-5.2044,
-1.35497
],
[
-3.09924,
-5.81047,
-1.1111
],
[
-4.7136,
-3.74349,
-5.05426
],
[
-3.98811,
-3.09735,
-6.49939
],
[
-1.67997,
-1.04375,
-7.33053
],
[
-0.769272,
-0.0729415,
-7.20335
],
[
-1.31806,
1.14308,
-7.67083
],
[
-2.62898,
1.40023,
-8.09023
],
[
-3.53109,
0.386862,
-8.15429
],
[
-3.01463,
-0.899448,
-7.67064
],
[
-3.7632,
-1.85966,
-7.58645
],
[
0.420442,
-0.280891,
-6.93113
],
[
-5.03774,
0.585402,
-8.31384
],
[
-1.47768,
-1.93389,
-7.00377
],
[
-0.777776,
1.94,
-7.18161
],
[
-3.02466,
2.40614,
-8.06988
],
[
-5.46971,
0.657336,
-7.32238
],
[
-5.34978,
-0.277132,
-8.87935
],
[
-5.15435,
1.55182,
-8.84228
],
[
-2.80147,
4.58554,
-5.73291
],
[
-1.63073,
5.18875,
-6.06853
],
[
-1.2213,
6.41713,
-6.03187
],
[
-2.16134,
7.28836,
-5.76363
],
[
-3.49386,
6.94116,
-5.57193
],
[
-3.80676,
5.53503,
-5.65047
],
[
-2.03225,
8.68179,
-5.70895
],
[
-3.30419,
9.05297,
-5.50847
],
[
-4.2226,
8.11786,
-5.46183
],
[
-5.14549,
5.25919,
-5.44821
],
[
-0.86729,
4.43966,
-6.04528
],
[
-1.15053,
9.18375,
-5.78815
],
[
-3.28701,
10.0465,
-5.09127
],
[
-5.75205,
5.9916,
-5.6864
],
[
-5.57667,
4.37726,
-5.48943
],
[
-2.54818,
2.01205,
-4.39727
],
[
-1.33304,
1.33265,
-4.37047
],
[
-1.37662,
0.172763,
-3.64022
],
[
-2.61102,
-0.422153,
-3.25826
],
[
-3.76994,
0.259181,
-3.17646
],
[
-3.72443,
1.54698,
-3.92399
],
[
-4.7232,
2.19441,
-4.20043
],
[
-0.334034,
1.78657,
-4.91263
],
[
-5.0188,
-0.279834,
-2.53321
],
[
-2.51875,
2.91515,
-4.99817
],
[
-0.52791,
-0.375064,
-3.64467
],
[
-2.50557,
-1.49155,
-3.00987
],
[
-5.96375,
0.171712,
-2.92692
],
[
-4.87456,
0.0351994,
-1.45098
],
[
-4.93521,
-1.36908,
-2.60495
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9065"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4455302440355489868678357
|
445530244035548986867835774591844807793776294951680870547638971967441169219596828454194124364925846364171963683867809891412373008271198592845416513909569
| 2025-04-16T16:28:43
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.15465
|
[
[
-0.05445143798589689,
-1.1873178376190225,
-1.4093810772835704
],
[
-0.43730530578553234,
1.7062950966909323,
2.195632990746786
],
[
0.7679696072587259,
1.0838207308394767,
-0.27590671291375846
],
[
-0.5779567767871064,
0.6670049641469747,
-1.2297756317480935
],
[
-0.8855340293436241,
0.45288602831701547,
0.1466149025699837
],
[
1.0875370345437574,
-0.6650709251130082,
2.531947634958227
],
[
0.24983057631521471,
-0.06657213866715171,
-2.482972216012897
],
[
-1.0185924457522044,
1.8297136728024106,
0.8746322936230149
],
[
1.7582106018807222,
-1.116447882614283,
1.1606619229513278
],
[
0.2375151708074462,
-1.1321977251509787,
-3.6276631394976366
],
[
0.11852883975564749,
-0.7656062635961436,
-0.5537639432209654
],
[
-0.09285989209273032,
-0.9752760423659018,
0.727992239872769
],
[
-0.06408087089806264,
-0.2530993624672414,
-0.3934403464848873
],
[
-0.7338073662058385,
0.8103580188215557,
1.4929957424246942
],
[
-0.18622410871382455,
-0.040887666655038145,
0.8689559324224273
],
[
0.1934351255514542,
-0.6414418248975748,
0.3285229820225822
],
[
2.493683149676343,
-0.8599969085565649,
1.243496034222241
],
[
-0.26309478841632816,
0.1525167571108544,
-0.32324860606515304
],
[
-1.3418111305856661,
-1.1627347271177764,
-1.472718687440777
],
[
-0.3127601302547166,
0.6094521254501073,
2.891765623483789
],
[
-0.32621774625922667,
-0.2038581215650008,
-1.020981807877127
],
[
-1.2461499173809572,
-0.3606067815755141,
-0.7288898768235111
],
[
-1.3634888461255725,
1.7762977696176598,
-1.188523359707459
],
[
1.7624082471382998,
-0.18771409932384892,
-2.931157575467088
],
[
-0.4246017915478536,
-0.25337906093740026,
0.05689587252277334
],
[
0.8373304914477246,
0.09230092879345167,
0.8172485749313599
],
[
0.6480461779216353,
0.6341653282630554,
0.3506837736799413
],
[
0.4816060743303784,
0.4654659548585776,
1.2482877677032567
],
[
-0.06788477009222267,
-0.1412798168670937,
-0.19272265332436742
],
[
-1.1973436184408397,
-0.2444048596351725,
1.0566834746184854
],
[
-1.8302990882050687,
0.48495378315150417,
1.56139827991749
],
[
0.20317860605687849,
-0.34154695698808635,
0.04820787430628948
],
[
1.9354353581120567,
-0.2368577709923132,
-0.15563940623273617
],
[
-0.8737259838514926,
-1.813452133839688,
-2.131666601083021
],
[
-0.13088153839277047,
0.26744680988379166,
1.5447117727365416
],
[
2.9499775965599455,
-0.6344645405799695,
-2.8457302907829196
],
[
0.2690256969068123,
1.3750063521215703,
0.21688903478712904
],
[
-1.1221632715083811,
-0.044463817575512266,
0.47667123930649086
],
[
0.6317542840861824,
-0.18908874141749776,
-0.3741576304034105
],
[
-0.024400721080240405,
-0.014471338661394268,
2.985115529950596
],
[
-0.9727132238253767,
0.38334214760955615,
-0.17396377561800985
],
[
0.20986968728874,
-0.15569447864468988,
0.04776772865169846
],
[
-0.4237232348028276,
0.2755632692108657,
-0.19897142069644294
],
[
-0.3658781220456702,
0.014119655778760457,
0.4001726236154543
],
[
-0.3346642064169842,
0.5505506631219316,
-1.2007520370074265
],
[
0.2609959657875394,
4.637053722402135,
-0.6345729508397209
],
[
0.7884374642998058,
-0.07368168350165397,
0.6165595020794145
],
[
-0.39022880095000934,
-1.7138664692319756,
-1.3655226225985104
],
[
-1.0443984239834472,
0.02032696706750697,
-0.736487267826895
],
[
0.7995256656671875,
1.9497455123992526,
-1.8518510478436634
],
[
-1.5844766560133856,
-4.335079112069574,
0.8552095114859393
],
[
0.32627628779949247,
0.8025351344778888,
-0.4729375899606498
],
[
-0.46798107288481194,
-0.6003283179894225,
-0.4923256808146051
],
[
1.0532360283583884,
-0.895681229656363,
0.7591450121149551
],
[
0.19169926047231342,
-0.6094868167332277,
0.2484064991431192
],
[
0.46145477524777273,
0.307896412361226,
1.0925239064923258
],
[
0.29068563316411955,
0.042332905509837114,
0.9050999130235717
],
[
-1.5751186823916374,
-0.12360113898889985,
0.8825765974576036
],
[
0.15775383993892908,
0.5857883339515536,
-0.40887536562726445
],
[
0.5694010390875194,
0.06268151126519049,
0.24109704578963523
]
] |
[] | null | null | null | null | null | null | 4.69413
| 1.689491
| null |
CO_3726363219508533326902131
|
3726363219508533326902131598405505490486946076857467322442518015884735883822712711606213004125096227629580048029870724311853453190903408464339039041894984
|
5548511746860953807064084353414119071694224582733462406713314684761182734030258155301724279215801951539578746465404785848359493432566376850986222490878952
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.42977,
-3.37609,
-6.33843
],
[
-5.3628,
-4.2553,
-5.3309
],
[
-5.68172,
-5.55715,
-5.20655
],
[
-5.99357,
-5.99435,
-6.41386
],
[
-6.08988,
-5.27229,
-7.66522
],
[
-5.79224,
-3.85441,
-7.60498
],
[
-6.44716,
-7.23701,
-6.66908
],
[
-6.76259,
-7.29251,
-8.04641
],
[
-6.71504,
-6.08597,
-8.64613
],
[
-5.71381,
-2.95454,
-8.58493
],
[
-5.14729,
-3.70515,
-4.37366
],
[
-6.78423,
-7.84006,
-5.96097
],
[
-7.24785,
-8.17472,
-8.4235
],
[
-5.53166,
-3.39357,
-9.53977
],
[
-5.30925,
-2.01196,
-8.52978
],
[
-3.2631,
-0.774926,
-6.6113
],
[
-2.11335,
-0.729031,
-5.90861
],
[
-1.46669,
0.510523,
-6.07278
],
[
-1.88092,
1.55161,
-6.85737
],
[
-2.93575,
1.38086,
-7.75663
],
[
-3.69908,
0.176855,
-7.50585
],
[
-4.75683,
-0.0468212,
-8.08246
],
[
-1.5887,
-1.65054,
-5.22247
],
[
-3.80493,
2.51831,
-8.24587
],
[
-3.8179,
-1.62591,
-6.52383
],
[
-0.597102,
0.61138,
-5.59645
],
[
-1.34695,
2.47536,
-6.83067
],
[
-4.02708,
2.36083,
-9.36946
],
[
-3.30645,
3.48291,
-8.0759
],
[
-4.78149,
2.55218,
-7.84768
],
[
0.0282459,
5.32153,
-4.465
],
[
0.31046,
4.87197,
-5.68299
],
[
-0.517057,
4.93657,
-6.73517
],
[
-1.55076,
5.7082,
-6.48378
],
[
-2.01631,
6.27258,
-5.33028
],
[
-1.24453,
5.9197,
-4.19406
],
[
-2.62163,
5.74191,
-7.37922
],
[
-3.5479,
6.52148,
-6.75449
],
[
-3.2996,
6.81068,
-5.49085
],
[
-1.59844,
6.16728,
-2.97103
],
[
1.30817,
4.35684,
-5.76703
],
[
-2.58009,
5.62551,
-8.38619
],
[
-4.47337,
6.75047,
-7.24822
],
[
-2.37442,
6.80138,
-2.87488
],
[
-1.07917,
5.8291,
-2.11455
],
[
0.44547,
3.23548,
-2.3554
],
[
0.359001,
1.98955,
-2.8435
],
[
0.270336,
1.08069,
-1.82881
],
[
0.354491,
1.33665,
-0.46432
],
[
0.414321,
2.60234,
0.00582337
],
[
0.494543,
3.77672,
-1.06512
],
[
0.349605,
4.94546,
-0.770702
],
[
0.436087,
1.75138,
-4.04252
],
[
0.578062,
3.2361,
1.32264
],
[
0.406474,
4.00855,
-3.0949
],
[
-0.00438017,
0.17291,
-2.25632
],
[
0.130586,
0.408678,
0.0429284
],
[
1.64612,
3.67159,
1.22174
],
[
0.51408,
2.49985,
2.16439
],
[
-0.207684,
4.00711,
1.41785
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11609"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4449365626456849525421879
|
4449365626456849525421879821892170605870488506164630381726613923588234547087266437639038181190979120353008121092276101718705699779897584268148875634501071
| 2025-04-16T20:58:52
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.849485
|
[
[
-0.17607820932420273,
0.4359566821542239,
-0.5435820516251062
],
[
-0.06081425295123094,
-1.050070448773645,
1.4123124907072504
],
[
-0.3882544332994153,
0.11183645760066892,
-0.9887926335517168
],
[
0.5390808576402246,
-0.2953069457168058,
0.4399288340715182
],
[
-1.255269388431252,
1.2958668625029877,
-0.31350035550829974
],
[
1.4794401235453687,
-0.42686756597665954,
1.423756277726617
],
[
-0.505044372488649,
0.09556060848365926,
-0.020726914197782144
],
[
2.857490635760761,
2.4136330138758484,
0.4505747215791138
],
[
-2.371006099741565,
-2.603298931516263,
-1.963713090265634
],
[
-0.36860745874517353,
3.1024197674120906,
-0.557684058213579
],
[
0.29138856528834817,
0.3121638738260834,
-0.30733397993363537
],
[
0.4958945465656239,
0.005973015035371611,
0.28210387700219214
],
[
-0.41559766901393436,
-0.15492650036461042,
0.5037824770651417
],
[
0.4401066268975107,
-1.0790550158208014,
0.3610989641547858
],
[
-0.4051516900253205,
-1.2862226857954957,
-0.16208808212379336
],
[
-1.9841722744859336,
0.7324544061641399,
-0.6475648363683386
],
[
-0.46668448617818425,
1.153363744264858,
0.328290116784636
],
[
-0.7901503464038793,
0.6695591098667196,
-0.7349738606007644
],
[
0.629308548626189,
-2.311176645589917,
1.019589820141918
],
[
0.09524925421765301,
1.8256981567812156,
-1.0123133235073984
],
[
0.455847796613426,
-0.6064383202290161,
0.7232828981891645
],
[
1.1576784726029672,
-0.9193710396172571,
0.7290459875975535
],
[
-0.4917923023366277,
-1.6505375318955493,
-0.7685940503548944
],
[
-0.8990592933502192,
-0.7125589552945478,
0.7681040359808178
],
[
0.5253431095245167,
0.6497850784880491,
-0.08932051393236391
],
[
0.17185324468116794,
-0.5676057651860348,
-0.020639362072006846
],
[
0.7120342496373506,
0.8170577728741973,
0.33928421804655345
],
[
0.1340705345936201,
0.5033011355118452,
-0.042178529299951
],
[
0.4417587992561233,
-0.2658323642955726,
-0.5546789258132679
],
[
0.036252477589103736,
-0.12262241116386347,
-0.16018569888567435
],
[
0.4717233950514332,
0.4281363996567909,
0.42589143999785717
],
[
-0.3577152631274225,
0.1499565404165634,
-1.302427851423147
],
[
0.895100150664095,
-0.5466305481293179,
0.11460785748095584
],
[
-1.5722219602510783,
1.4842578754887248,
2.7294841374565992
],
[
0.4911938777027995,
3.5162737658081826,
-0.08572779792419975
],
[
-0.47373982588281077,
-3.2285399271965765,
0.31440146158735405
],
[
0.46146344806855283,
-0.45454687349640827,
-1.2790806178830678
],
[
0.24909208562578758,
1.2523119565452316,
0.4756131551713164
],
[
-0.842612239302817,
-1.504235718155728,
0.603732400145619
],
[
0.6846758364864663,
0.06765233849531549,
-1.2373903683930376
],
[
-0.2818250458141114,
-0.24488663482950804,
1.2466919686797149
],
[
-0.042662646155897224,
-1.0800784086728554,
-0.33958820041489657
],
[
0.46363165326358247,
-0.18722755407808425,
-1.347660948201856
],
[
0.06512984857141797,
0.6130643553050268,
-0.08020581293349821
],
[
0.09134778578971663,
-0.35210047895437374,
0.14381271417592734
],
[
-0.2364176253377222,
1.67179895203801,
-1.3361477786162486
],
[
0.058890187661161615,
0.23021005386435225,
0.27603984071273324
],
[
-1.2634348491957337,
0.8347112995721289,
-0.8610723383332994
],
[
0.3520987443902177,
-0.7793440117118514,
1.1963982809758067
],
[
0.9845949882941393,
-0.511761472182851,
1.0827713195250823
],
[
0.16490631523629293,
0.9027972791064502,
-1.9280981517320765
],
[
-0.999334447209951,
-1.2685214585832734,
0.6390828176453827
],
[
0.7562482899743954,
-0.6138622548167977,
0.8024657519116476
],
[
0.6640562050817344,
-0.20920318101178792,
-2.530273780547664
],
[
0.38776008251494853,
-0.0805332119179477,
0.053398123902151484
],
[
0.23589552152675905,
-0.3787355788521961,
0.6642686891908473
],
[
-0.5263534931454005,
-0.40486071688814745,
-1.0778321480908046
],
[
0.812573924530876,
0.31147438457406396,
1.7454442096923877
],
[
-0.8279638450051965,
0.9432559880457037,
0.3176581057902886
],
[
-0.7512007082803664,
-0.6335842492707874,
0.6804478363561585
]
] |
[] | null | null | null | null | null | null | 4.03175
| 1.498418
| null |
CO_1008554287545881882097767
|
10085542875458818820977678914027044887667244780466927635098975407639682857376761762798895821113736561880317509327429517489947219541622424882174124352291982
|
1794289285495775980389226938528955108771787549320077025701686490160924381528634444700037434803043222570061076179539259252331475751606778855177560006060534
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2259,
-1.53514,
-4.78783
],
[
-0.0783121,
-1.34958,
-4.12643
],
[
0.558993,
-0.229123,
-3.76134
],
[
-0.113176,
0.798563,
-4.31526
],
[
-1.31304,
0.74948,
-5.03607
],
[
-1.92386,
-0.490958,
-5.34265
],
[
0.182054,
2.12816,
-4.17966
],
[
-0.895688,
2.81659,
-4.71723
],
[
-1.77371,
2.07563,
-5.21133
],
[
-3.05079,
-0.774665,
-6.00346
],
[
0.275003,
-2.29141,
-3.67085
],
[
0.930597,
2.53853,
-3.65735
],
[
-0.77062,
3.88853,
-4.93006
],
[
-3.64182,
0.059513,
-6.28256
],
[
-3.52179,
-1.60661,
-5.72627
],
[
-1.62633,
-4.18698,
-5.00224
],
[
-0.61498,
-5.02518,
-4.58568
],
[
-0.884134,
-6.34107,
-4.98097
],
[
-2.07463,
-6.64173,
-5.69328
],
[
-3.13199,
-5.83391,
-5.84857
],
[
-2.87666,
-4.39373,
-5.67084
],
[
-3.66518,
-3.49399,
-6.03278
],
[
0.328436,
-4.5531,
-3.92763
],
[
-4.4128,
-6.14811,
-6.52265
],
[
-1.53513,
-3.17626,
-4.77069
],
[
-0.116982,
-6.98313,
-4.90906
],
[
-2.25124,
-7.71661,
-5.97449
],
[
-5.25125,
-5.76227,
-5.92099
],
[
-4.66809,
-7.21354,
-6.4989
],
[
-4.50308,
-5.69159,
-7.51103
],
[
-4.94633,
3.82855,
-6.22051
],
[
-5.0753,
2.50519,
-6.07867
],
[
-4.96856,
1.55396,
-7.00978
],
[
-4.37984,
2.00904,
-8.13472
],
[
-4.10723,
3.3439,
-8.3836
],
[
-4.49952,
4.36993,
-7.38107
],
[
-4.13845,
1.36443,
-9.25626
],
[
-3.68284,
2.27783,
-10.1626
],
[
-3.60111,
3.52736,
-9.69161
],
[
-4.64751,
5.69085,
-7.53863
],
[
-5.45243,
2.16098,
-5.15205
],
[
-4.36913,
0.410393,
-9.3941
],
[
-3.41802,
1.94493,
-11.1218
],
[
-4.25905,
5.99573,
-8.41995
],
[
-4.66404,
6.34421,
-6.75977
],
[
-3.51238,
4.53677,
-3.46211
],
[
-3.22212,
3.5501,
-2.57361
],
[
-2.1006,
3.89688,
-1.7389
],
[
-1.75461,
5.25513,
-1.55793
],
[
-2.18169,
6.22637,
-2.39948
],
[
-2.9172,
5.80391,
-3.54194
],
[
-2.93265,
6.55402,
-4.55057
],
[
-3.90318,
2.54007,
-2.57074
],
[
-1.79285,
7.65176,
-2.26746
],
[
-4.21688,
4.32482,
-4.1962
],
[
-1.88574,
3.20572,
-1.0524
],
[
-1.13194,
5.48759,
-0.641441
],
[
-1.11834,
7.80796,
-1.48426
],
[
-2.68221,
8.23083,
-2.2111
],
[
-1.23053,
8.04505,
-3.18131
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_2074"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4449448726439786520606459
|
4449448726439786520606459936357992520949861700830202780096483947096593494836661595643943704204816950110112412362593599643168890621657390770493116076251359
| 2025-04-16T20:18:47
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.770407
|
[
[
-0.25019440114694064,
1.7460339615054357,
-1.4056387551169491
],
[
0.1799111624679762,
-2.2248994244692963,
2.742380621956636
],
[
1.1193055770613323,
0.43677626371794515,
-1.1904357166894752
],
[
-0.6030385744832095,
2.086910509447219,
-0.8289048460598393
],
[
-1.269080855523591,
1.7472741748769927,
-1.8396006884917455
],
[
-0.7531781114182334,
-0.9619068891333488,
0.5527188683169612
],
[
-2.3810188713322122,
1.4496793390383915,
-0.9667810144117756
],
[
-1.314916713346518,
-2.663891593896562,
1.001029983672464
],
[
1.1800673594468434,
-0.10476463953656018,
0.6444989942225667
],
[
0.7453595634849566,
2.3052834638698263,
-1.5452755060872494
],
[
1.1497254959475982,
0.17088926065145776,
-0.29466255513284295
],
[
1.6635987999904083,
-1.4540244222492311,
1.430256556901316
],
[
1.2237653669474713,
1.2360851088656295,
-0.6923469464664813
],
[
-2.6247251352535463,
-1.8498216077811156,
0.8317798861484487
],
[
1.7535446243010187,
-1.8037732658490755,
1.3851405432031387
],
[
-0.7148182251077687,
1.742326330621935,
0.45689720792782035
],
[
1.3181386662663321,
-1.7645634431021593,
0.5835073820863824
],
[
0.3308160758368456,
1.477631840412714,
-1.5697848976118647
],
[
-1.0620823055541093,
-0.3507592272207284,
1.162344450182671
],
[
1.0743933746514875,
1.9503916375473713,
-0.8862885647514945
],
[
-0.09106505183228478,
-0.014068702956677259,
-1.7503920539474456
],
[
-2.006040792083003,
-1.484288230361455,
0.8990202656567087
],
[
0.3304682957235628,
0.8651875917934658,
-0.02413949571834323
],
[
-0.815210462048032,
-2.0354156360652644,
0.7017352749609598
],
[
0.6701271796278174,
-0.7424194772404963,
0.05105949777879249
],
[
-0.6845153893020341,
-0.03391541257348516,
0.5909052982118236
],
[
0.5713133960695356,
-1.3244177885111381,
0.3974749427117985
],
[
0.4076533651793457,
0.5055647417354561,
-0.001211922630172219
],
[
0.7310060450938601,
-0.15987998195317518,
-0.12154914959232378
],
[
0.04496423933452511,
1.2162980682557891,
-0.14862873155512724
],
[
0.885308536003341,
0.4020290409034388,
-0.23746877121627258
],
[
-0.4893812581597547,
-1.596627277926332,
-0.6455744239993014
],
[
-0.41141606847480017,
0.6046517191483116,
0.6546331853041353
],
[
2.4497423031938723,
-0.8247505649061626,
0.4205641598336693
],
[
0.8978190799786622,
0.35024449530742835,
1.6744354895551663
],
[
-2.441160547031945,
1.69809928105372,
1.9579326552156846
],
[
-0.2577761810729204,
0.2763498940556225,
-2.1564578592829906
],
[
1.592256176253152,
-0.42768411205310775,
0.7436249993289328
],
[
0.1571332996121116,
-0.24239883618873104,
-0.721630725830552
],
[
2.539250150055087,
-1.3921091546999642,
-2.9756795009418275
],
[
-1.5246558746825174,
0.6362814965334044,
-0.14794878240596593
],
[
-0.95321672271167,
0.27630826451587787,
0.827404448064879
],
[
-1.3667628359700674,
-0.30927712542942093,
-0.852256416010309
],
[
-0.451385630322055,
0.5627056214452678,
0.774782107981509
],
[
-0.6610554090918133,
0.13741520792747286,
0.6195819801212858
],
[
-0.9914898808143336,
1.2539988201869647,
-0.40507450192037747
],
[
1.9088618352417732,
-0.2627790977399318,
-0.3981939195544703
],
[
-1.0306823579196898,
0.23720641838767398,
-0.39523735495052786
],
[
0.4965536809449128,
-0.2727207522001818,
1.5331552390470338
],
[
-1.5974034953861527,
-0.41145032611688165,
-0.28320012154879914
],
[
-1.7268540183502035,
-1.3049950063740625,
-0.020037121397035406
],
[
0.923178407939729,
-0.17709336299651565,
0.7525623411428451
],
[
0.023932128573490592,
-0.19199673822507152,
0.21724722228534793
],
[
2.1431060516919977,
1.6547828776674176,
0.7777829039714301
],
[
0.669012722157572,
-0.20171940396062354,
0.11950106296509877
],
[
0.7269211465064244,
0.5280490296079138,
-0.2378729246646261
],
[
-0.6606954870294384,
-0.08663844410611221,
-0.5093027274916873
],
[
0.051838317084847145,
-1.0924458511053046,
-0.8571218684679555
],
[
-0.7207114068278594,
0.33999408842740614,
-0.18408539110944733
],
[
-0.10454781901705722,
-0.126971830785093,
-0.2111905578935521
]
] |
[] | null | null | null | null | null | null | 4.152159
| 1.785382
| null |
CO_1785905412757929608198201
|
1785905412757929608198201346365414393920210650862825044179430368575226819549399929136914359203569935753110380010342331294062034282189487617551568612831326
|
9016467830662666207324517006835984224236538547868271797267457132872797590813782091150786126249037082676450026207913127252499453669795793229635014169069785
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0581289,
-2.61166,
-4.75185
],
[
1.12221,
-3.05043,
-4.42279
],
[
1.36899,
-4.14052,
-3.59935
],
[
0.291158,
-4.87418,
-3.3014
],
[
-1.00656,
-4.43187,
-3.59482
],
[
-1.16365,
-3.21524,
-4.38445
],
[
0.106083,
-6.03408,
-2.60023
],
[
-1.28537,
-6.14906,
-2.48031
],
[
-2.00307,
-5.258,
-3.12994
],
[
-2.35625,
-2.64355,
-4.69723
],
[
1.9125,
-2.37574,
-4.64749
],
[
0.809915,
-6.45451,
-2.09449
],
[
-1.80901,
-7.02967,
-1.95447
],
[
-3.0851,
-3.22912,
-4.50285
],
[
-2.66122,
-1.88845,
-5.48252
],
[
-0.616597,
-0.250443,
-6.5227
],
[
0.330668,
0.744836,
-6.54535
],
[
0.0531557,
1.82554,
-7.3338
],
[
-1.19309,
2.0999,
-7.91387
],
[
-2.23817,
1.22727,
-7.61947
],
[
-1.89204,
-0.0170294,
-6.95315
],
[
-2.66298,
-0.959922,
-7.00381
],
[
1.4076,
0.533542,
-5.99217
],
[
-3.64136,
1.55609,
-8.03512
],
[
-0.513298,
-0.987645,
-5.81151
],
[
0.90428,
2.27038,
-7.72103
],
[
-1.38244,
3.11044,
-8.39925
],
[
-4.34931,
1.36119,
-7.19503
],
[
-4.12138,
0.893683,
-8.78492
],
[
-3.74307,
2.54553,
-8.39964
],
[
-4.38308,
5.10737,
-5.55297
],
[
-3.64101,
5.03868,
-6.69416
],
[
-4.16958,
4.77262,
-7.91899
],
[
-5.55291,
4.74128,
-7.92128
],
[
-6.40051,
4.9968,
-6.86826
],
[
-5.70641,
5.11664,
-5.63256
],
[
-6.33599,
4.1361,
-8.83278
],
[
-7.65845,
4.25871,
-8.37573
],
[
-7.72011,
4.74212,
-7.14185
],
[
-6.4936,
5.37686,
-4.46213
],
[
-2.50943,
4.89332,
-6.56715
],
[
-5.93121,
3.82078,
-9.7443
],
[
-8.39344,
3.66708,
-8.83014
],
[
-7.46976,
5.34729,
-4.7034
],
[
-5.96092,
5.88405,
-3.77557
],
[
-2.94435,
3.22641,
-3.95725
],
[
-1.6182,
3.41128,
-3.85329
],
[
-0.976122,
2.32528,
-3.20161
],
[
-1.67379,
1.31433,
-2.58689
],
[
-3.02464,
1.24524,
-2.57079
],
[
-3.69861,
2.19724,
-3.48756
],
[
-4.88829,
2.13405,
-3.87233
],
[
-1.00998,
4.35721,
-4.35083
],
[
-3.98848,
0.409249,
-1.67654
],
[
-3.53583,
3.96946,
-4.4348
],
[
0.0121995,
2.18873,
-3.25272
],
[
-0.996953,
0.722588,
-1.92942
],
[
-4.20651,
-0.613253,
-1.86294
],
[
-4.91267,
0.950177,
-1.60983
],
[
-3.5556,
0.440676,
-0.653918
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6642"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4449923056352191255899216
|
4449923056352191255899216183711305800521630170839792000434861414531140270153339886269947916277780135007772639667831464044176943434833626037540748625022752
| 2025-04-16T16:07:25
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.879965
|
[
[
-2.094499227629823,
1.1806787933118417,
-0.3007942394243869
],
[
2.2276703907085444,
-0.6690257313887423,
1.3519366488464546
],
[
1.2368483170942801,
2.2060273664517585,
-0.004179111439570311
],
[
-1.0686302852430989,
0.2739908868034302,
-1.000071636976261
],
[
1.9039963827841266,
0.8578807402862159,
0.4617062870503961
],
[
0.006441130536978514,
-1.6731822669524392,
-0.8983481220462495
],
[
-3.7829846868487813,
1.614393551294405,
-1.9057136012985902
],
[
0.9581385485043873,
-0.0414694828370724,
-0.39454743205746945
],
[
-1.4364185960655904,
-0.10354957734526557,
0.354975085401944
],
[
-2.5692277550815668,
0.7926307731469933,
-0.14201310386405275
],
[
0.27556847290333375,
-0.7374065868295877,
0.16185998693727627
],
[
2.488891416195328,
-0.7793396753014614,
1.2489512384929358
],
[
-0.15997755118695148,
-2.2643217313253263,
1.141299850559713
],
[
1.4179281421623773,
0.6502404015790053,
-0.0860677724987804
],
[
0.3426566444069025,
-1.0843757913694043,
0.02699133601136574
],
[
1.920518106370253,
-1.434354464719922,
1.986765447899189
],
[
0.006850270857280611,
1.773457420812171,
-1.7668053672738198
],
[
-0.7578657710498877,
-2.01386367642667,
0.9138117614972009
],
[
-2.4574307588154474,
0.0631220905608205,
-0.5783904178261123
],
[
1.177790743992062,
0.5422204187626276,
-0.2156340776202459
],
[
-0.44082647102226047,
1.1711343540433212,
-0.2617262172972254
],
[
-0.7550037401924484,
-1.0973416584356814,
0.06463853327422425
],
[
1.2473944671629043,
-0.7107853634450136,
1.1948545188769457
],
[
1.7485664251732302,
-0.556214015091349,
-1.6072688290235377
],
[
-0.39296464226509775,
0.1594897050180698,
-0.6282071003871139
],
[
0.354678908572303,
0.6943330224251285,
0.048475430827356135
],
[
-0.12238651043864424,
0.5667948564430938,
-0.5401042504922786
],
[
-0.10716701089265304,
0.42584677497083956,
-0.22400161510890437
],
[
-1.1171677267390328,
-0.11509266816256447,
1.3648201241153208
],
[
-0.03797273159084027,
0.4185178077706003,
0.3517080338140734
],
[
-0.3631049876012273,
-0.5877050273439598,
-0.02642317952206017
],
[
-3.000691916071689,
0.0639030780720702,
-1.9304181312907582
],
[
1.3232946582201126,
0.6830236641278538,
0.014034185129972386
],
[
2.4686533889049214,
-1.2809929748650841,
3.191463618361569
],
[
-0.6023447488208,
-1.4776058219503736,
-0.6067635510082706
],
[
2.9680734371176634,
2.9223589987856577,
0.9041459027377589
],
[
-0.48828848274145975,
1.5379729909903896,
-1.4711098791860648
],
[
0.024201983392063985,
-0.3285208138173872,
0.9723749838149521
],
[
-0.46675820515481525,
0.4370364483413487,
-0.4647287650922675
],
[
-1.5055062864000153,
-2.672716189040333,
1.1031741304103115
],
[
0.6921951721028293,
0.11901842048868516,
0.17180337596168227
],
[
-0.25946868204816054,
-0.27011890596614624,
0.09805230989378737
],
[
-0.5309977886731542,
-0.06736873725580561,
-0.6911631064299951
],
[
0.22871529320289882,
-0.36491370437492104,
0.0000521566096074775
],
[
-0.22656053088007835,
1.3082776690393372,
-1.3997455733968587
],
[
0.859285737252595,
-2.049786500097921,
1.5922995403570526
],
[
1.3161005533830044,
0.4485539543373462,
-0.1434649340626446
],
[
-2.5109463994391694,
1.6238642715862945,
-2.6916966573176224
],
[
0.12604557352577633,
-0.9339023508343458,
0.8484403748670567
],
[
-0.3192382937364262,
-0.5222859401995248,
0.5262364100648689
],
[
0.5161802743703213,
1.6062280905299233,
-0.894519071671827
],
[
-0.1413882271268452,
-0.071782769391847,
0.21232973290302068
],
[
-0.7059329202185372,
-0.9888880345802981,
0.9788449081169206
],
[
0.24168853216683933,
-0.11245743156852542,
1.2189519514145053
],
[
-0.02454980686945064,
0.3285615760750537,
-0.020666074360009612
],
[
0.31110448876779195,
-0.428800737728548,
0.14528275729815746
],
[
-0.400438879213404,
0.6204405893785176,
-0.3251570602778182
],
[
-0.2413364156431665,
0.3501833519209285,
-0.09813773717847153
],
[
0.3177535068188699,
-0.2665860324213649,
-0.9765552834309693
],
[
0.38084654343007696,
0.2645817435390795,
-0.35585494307008714
]
] |
[] | null | null | null | null | null | null | 4.533099
| 1.704048
| null |
CO_8954221358495411282376826
|
895422135849541128237682639321244318015449877574015133241759701503651864283424655256739790045616919482307777718894800926534463157681916271433571725697913
|
9607196758987735917636360274804210474418062713804970964087328246413389914129399167664781022109185863310331917364494731987763551409387103535042877950850033
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.774038,
-3.3847,
-4.79622
],
[
0.342508,
-3.26372,
-4.16335
],
[
0.902637,
-4.22933,
-3.36433
],
[
0.139741,
-5.25659,
-3.11943
],
[
-1.18355,
-5.42177,
-3.67553
],
[
-1.62404,
-4.37887,
-4.50786
],
[
0.402082,
-6.389,
-2.3673
],
[
-0.769139,
-7.11363,
-2.51695
],
[
-1.66472,
-6.631,
-3.31753
],
[
-2.72993,
-4.45319,
-5.27787
],
[
0.841154,
-2.28211,
-4.30873
],
[
1.24108,
-6.6726,
-2.00495
],
[
-0.862713,
-8.03726,
-2.08088
],
[
-3.53019,
-5.08889,
-5.02297
],
[
-3.09628,
-3.505,
-5.60219
],
[
-1.81156,
-1.03489,
-6.18236
],
[
-0.896097,
-0.037376,
-6.08162
],
[
-1.04297,
0.943856,
-7.10489
],
[
-2.28185,
1.06392,
-7.61369
],
[
-3.37237,
0.209796,
-7.41358
],
[
-3.08388,
-0.996341,
-6.666
],
[
-3.88104,
-1.87525,
-6.36509
],
[
-0.0348006,
0.117298,
-5.25483
],
[
-4.80206,
0.430896,
-7.84838
],
[
-1.52659,
-1.83063,
-5.52237
],
[
-0.32056,
1.62378,
-7.20223
],
[
-2.45439,
1.98434,
-8.13419
],
[
-4.91667,
1.39441,
-8.32734
],
[
-5.4277,
0.367741,
-7.00935
],
[
-5.083,
-0.37499,
-8.56886
],
[
-4.03912,
5.14996,
-5.75443
],
[
-3.21419,
6.22822,
-5.64494
],
[
-3.45183,
7.34969,
-6.32569
],
[
-4.51516,
7.34731,
-7.16126
],
[
-5.49168,
6.37885,
-7.18973
],
[
-5.2213,
5.15321,
-6.47825
],
[
-4.89632,
8.35165,
-7.92475
],
[
-6.10616,
7.97654,
-8.47909
],
[
-6.50246,
6.78637,
-8.03681
],
[
-5.99112,
4.10448,
-6.38875
],
[
-2.4226,
6.14197,
-4.92739
],
[
-4.35117,
9.19922,
-8.09722
],
[
-6.6659,
8.74347,
-8.97378
],
[
-6.96116,
4.24519,
-6.67314
],
[
-5.76958,
3.35816,
-5.64454
],
[
-2.51422,
3.24256,
-4.43202
],
[
-1.21382,
3.53384,
-4.05785
],
[
-0.571905,
2.65308,
-3.00543
],
[
-1.23711,
1.53286,
-2.63471
],
[
-2.51182,
1.22147,
-3.04572
],
[
-3.21539,
2.0442,
-3.99503
],
[
-4.32217,
1.82255,
-4.49334
],
[
-0.545453,
4.44547,
-4.57962
],
[
-3.35913,
0.100872,
-2.4659
],
[
-3.06554,
3.85815,
-5.07931
],
[
0.317677,
3.02257,
-2.70815
],
[
-0.689838,
0.823187,
-1.96823
],
[
-3.74659,
-0.609999,
-3.20788
],
[
-4.18491,
0.534815,
-1.82586
],
[
-2.83585,
-0.526404,
-1.71493
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7488"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4449187841781093220406556
|
4449187841781093220406556497352814801595437007046640430337840385264860691982188773893826267506410571986173595484360947162909884759390109992945298304201334
| 2025-04-16T20:28:34
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.936096
|
[
[
-1.2266534162672504,
0.22690527550608808,
-0.3622971143455592
],
[
-0.16321771703040383,
-0.575363603373851,
-1.909416895771701
],
[
2.427765375337052,
0.17630543722864184,
1.0101884824162692
],
[
-1.1077273613198735,
-2.198681487250998,
1.3029091929764438
],
[
-4.0185645176991445,
0.7829952692602814,
-1.4112587429824661
],
[
1.965556064681409,
0.31421282773538645,
1.6346098965328615
],
[
0.8948876665549821,
3.6075898958020516,
-2.193508149655657
],
[
-1.721416159721069,
-2.554601042835897,
2.4653230257253553
],
[
1.4008340124047636,
0.5974315958488629,
-0.535455618554135
],
[
-1.504461211496011,
-1.008987296738223,
-0.10957024953082392
],
[
0.8306697650885936,
-0.12107214444941727,
0.9136816691854992
],
[
0.5486556517814757,
-1.3137979194658829,
0.7474453768825751
],
[
0.7888277412349111,
1.262697659429424,
-1.1355584432032746
],
[
0.7960435281239698,
-0.0998762041038463,
-0.267612027119653
],
[
-0.13683152708897087,
0.45967251057745834,
0.005887631114791343
],
[
-1.0855075944812096,
0.4390138514792158,
0.056316961735700416
],
[
2.712780284634091,
0.9772100813998683,
0.10131025501983892
],
[
-0.4293488600018515,
1.1072677018185273,
0.04883275104349703
],
[
-0.9210579032589901,
-0.09506582405815352,
-0.11866847217020739
],
[
0.05576710489824089,
-1.6876008314993864,
0.5591280828734689
],
[
-0.03750158060196032,
0.5364616657646287,
-0.9778778885999374
],
[
0.9749898392801578,
0.5099011521255155,
-0.023768906086408758
],
[
-0.642027240300233,
-0.7611961342294531,
-0.06854173626631666
],
[
-0.6853479800969257,
0.3913462939075277,
-3.9263594235753123
],
[
0.17345598196133385,
-0.8301277137898362,
0.030920384009382892
],
[
-1.0354827642214852,
-0.2730789396984007,
0.6274005280545628
],
[
0.4540828775846718,
-0.6246122161737547,
-0.32174126981356843
],
[
-1.2599136839590057,
-0.9917630746689073,
2.092261639868552
],
[
1.7163642416166498,
0.40749898896945963,
1.310957570660394
],
[
0.26551797454229326,
1.4131710999644822,
0.38226108049931434
],
[
-2.037904735629158,
0.1459856894223861,
1.4830523534002884
],
[
2.113523060011013,
-0.698899262565861,
-0.8183760416327753
],
[
-1.1953228511990721,
0.985158721644847,
1.2629838625151677
],
[
0.7850550641955596,
-0.9561394633145699,
-1.7686266596376448
],
[
1.1986315323266874,
-0.3771454171621613,
-0.9915679362013546
],
[
0.9959693927472648,
1.1957261373653476,
-2.205485315153001
],
[
-1.2696966257989795,
0.8414847726014015,
0.5864821596139631
],
[
0.706730819730308,
-0.7940444429341526,
0.4176136662042729
],
[
-0.9403896207778746,
0.7650035025519253,
0.3454570982368029
],
[
0.6625861619595043,
1.3720315745939895,
-1.2132105440580667
],
[
-1.1269073044751061,
0.5769377203454426,
0.8837561010836997
],
[
0.6250501936231507,
-1.2464708117498216,
0.5522071718909343
],
[
-0.263958601366028,
-0.3570340130551442,
0.8759375531504229
],
[
-0.3012955284654777,
-0.13050860709922535,
0.013694037098976135
],
[
0.07584988869668362,
-1.2501177328878614,
0.3751255172024718
],
[
-0.909648807522744,
-3.332553066812539,
0.9001737508204645
],
[
1.3198602211911856,
2.963784727241895,
-0.719085252931587
],
[
2.0923050039724527,
-0.36912522614574667,
-0.7808010456029114
],
[
-1.6734207695238925,
1.597386149744592,
0.9756966741737375
],
[
0.9909998664402571,
-3.246908961608868,
-0.11923394008507113
],
[
2.502559781744795,
-1.0892499166478309,
-0.8121576291334303
],
[
-1.585734215026503,
1.5485104682382336,
0.5633690922349469
],
[
-1.121998487913559,
-0.9098049182967861,
0.3600755713027318
],
[
-2.0299777774361303,
0.9162184692636839,
-1.7541473853452367
],
[
0.37854824592334557,
1.2865262345227997,
-0.34930002512447345
],
[
-1.3674306431701364,
0.884146378018805,
0.3218501137143589
],
[
-0.513816930707739,
-0.536916988855585,
0.37134676918857396
],
[
0.49241674543279623,
-0.19952084389286345,
0.38661310196677784
],
[
0.015612898696577384,
1.1235162315500797,
-1.1041194678753445
],
[
1.3506704170125572,
-0.7818287748653554,
2.0328484811143497
]
] |
[] | null | null | null | null | null | null | 4.330542
| 1.933028
| null |
CO_2330691759209804389877964
|
2330691759209804389877964099991493952609384306117387490670134040160573840393986561398956559797670571197361689580124753630963002597587066795218914426160147
|
69193064060836952627672089626512987722133520754202892146873060971875507616409397859878657770767855615665343901574582232784306981930925895013182732302512
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.99232,
-3.31641,
-5.1475
],
[
-2.11151,
-4.12605,
-4.56183
],
[
-2.29917,
-5.40573,
-4.21819
],
[
-3.50353,
-5.8315,
-4.42403
],
[
-4.49841,
-5.09097,
-4.96061
],
[
-4.29958,
-3.7551,
-5.35756
],
[
-4.15599,
-7.08036,
-4.0218
],
[
-5.44198,
-6.9179,
-4.46889
],
[
-5.76911,
-5.766,
-4.96049
],
[
-5.17077,
-2.81372,
-5.68901
],
[
-1.12112,
-3.73723,
-4.74504
],
[
-3.74291,
-7.7829,
-3.47882
],
[
-6.16548,
-7.73166,
-4.08024
],
[
-6.18485,
-2.98919,
-5.64178
],
[
-4.81071,
-1.91522,
-6.04196
],
[
-2.2127,
-1.10122,
-6.69362
],
[
-0.919627,
-0.868805,
-6.9743
],
[
-0.612946,
0.389649,
-7.55437
],
[
-1.47601,
1.4709,
-7.35674
],
[
-2.79276,
1.25519,
-7.02859
],
[
-3.21859,
-0.139264,
-6.74083
],
[
-4.41239,
-0.467245,
-6.55146
],
[
0.0501657,
-1.56915,
-6.67113
],
[
-3.90509,
2.18835,
-6.80072
],
[
-2.47612,
-1.91514,
-6.08609
],
[
0.378358,
0.545612,
-7.83765
],
[
-1.1593,
2.52444,
-7.44214
],
[
-4.67196,
1.73325,
-6.27915
],
[
-4.58746,
2.27174,
-7.78969
],
[
-3.63783,
3.13324,
-6.4217
],
[
-1.63096,
5.20244,
-4.98451
],
[
-1.1862,
5.35998,
-6.22968
],
[
-1.27124,
6.40036,
-7.05027
],
[
-2.05323,
7.35321,
-6.43293
],
[
-2.80683,
7.28882,
-5.21334
],
[
-2.56641,
6.06595,
-4.39735
],
[
-2.38554,
8.53005,
-7.0799
],
[
-3.34796,
9.12862,
-6.28379
],
[
-3.57963,
8.43117,
-5.17163
],
[
-3.15826,
5.83271,
-3.20269
],
[
-0.447968,
4.57992,
-6.64171
],
[
-2.23523,
8.98051,
-7.99958
],
[
-3.74577,
10.0763,
-6.68218
],
[
-3.51171,
6.64228,
-2.71138
],
[
-3.2005,
4.91767,
-2.82032
],
[
-1.10856,
2.67855,
-3.85576
],
[
-0.0115544,
1.82629,
-4.10256
],
[
-0.21338,
0.472513,
-3.99939
],
[
-1.42627,
-0.0649376,
-3.81716
],
[
-2.51528,
0.747081,
-3.43285
],
[
-2.41702,
2.18531,
-3.47349
],
[
-3.34378,
2.93728,
-3.3077
],
[
1.08883,
2.31216,
-4.45108
],
[
-3.78627,
-0.00695404,
-3.09173
],
[
-1.14073,
3.62748,
-4.20972
],
[
0.629048,
-0.109584,
-4.27899
],
[
-1.438,
-1.12091,
-4.01999
],
[
-4.49091,
0.672511,
-2.56793
],
[
-3.69122,
-0.981881,
-2.50521
],
[
-4.4328,
-0.0509814,
-4.11799
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10229"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4460572462004826921320713
|
446057246200482692132071358401028606428511568157713259166835119855538984237482156720317111433263880774043568998316075388976139600879427690555197518198253
| 2025-04-16T16:43:28
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.04982
|
[
[
1.1205284447913288,
-2.2611951794340928,
0.8930967290638876
],
[
-0.02408884644498734,
1.8880947658837792,
2.5467434672091094
],
[
0.41194294233719236,
-0.38512224407467555,
-2.07674162708253
],
[
-1.4877443494423324,
0.944873469121196,
-0.705273785839248
],
[
2.0069297562129647,
0.016960958594535128,
1.2224904622927937
],
[
-0.8028863837194835,
0.8242952418152064,
-1.5838869042003376
],
[
1.532825671857389,
0.05336299897799201,
-0.5792273450313938
],
[
-1.279327793275301,
1.441088910055684,
-2.4633412861770982
],
[
0.3906229806544657,
-0.8859459883306797,
0.9643352789517821
],
[
-2.9272981702199354,
-1.329881665602613,
-0.7989055589814091
],
[
-0.366299187494545,
-1.0957068317186294,
0.3622702286011409
],
[
-0.602487850363672,
0.2458540879875303,
-0.461840715772488
],
[
-0.42265170779544387,
-0.9185080939496352,
1.5130646497098887
],
[
1.8677309826920605,
1.0060905745976634,
0.2035008013488599
],
[
0.6291567742625368,
0.2467985581704852,
0.9702935068277235
],
[
-1.6000010052097982,
-2.8045474013085263,
0.050546934070687485
],
[
1.7752830495863858,
2.833930918111568,
1.10599279716385
],
[
-3.7380291203350358,
-3.367075229927802,
-0.8461680958226656
],
[
1.0468701779057812,
-0.5037434493716313,
-1.1586975290446309
],
[
0.33235203239700456,
1.8571241228779756,
-1.348766732851321
],
[
0.6700534606511864,
0.1609506416784808,
-0.6346900339202526
],
[
0.5958054419525906,
-0.16108637132368966,
0.27407457952395836
],
[
-0.37090272076463193,
0.33665114965770937,
-0.6455050414330605
],
[
-0.910962739870932,
1.2810536846105447,
1.4207034448120153
],
[
-0.5815169697173452,
0.9312354584444592,
-0.09284124552805306
],
[
1.7666275744478277,
1.7041138822647326,
0.9114700998865688
],
[
0.06255965813322982,
-0.5849904344397827,
1.0942974983418599
],
[
0.5478187245761942,
-0.1942768228081647,
0.140350957761543
],
[
-0.2851445679677018,
-1.3806436856286473,
-1.072004012526565
],
[
0.7935327465081254,
-0.13120763645410294,
0.2640999683447439
],
[
-1.8485900672303388,
2.8152062980472916,
1.4463836671419465
],
[
0.5965079404357803,
-0.256509081956945,
-1.2188261955131934
],
[
-0.915134366666169,
0.22284986450930458,
-0.022565031833920488
],
[
2.395086186637565,
-3.545149922595588,
1.434285082153681
],
[
1.2545842355896228,
-2.4606050112209714,
-0.7575578859121934
],
[
-0.5070608033200266,
-2.0813685769687233,
0.30576983670594093
],
[
-0.18730257397783232,
1.1225318663915362,
-1.1053856997092417
],
[
1.397078681006972,
2.683192956542716,
-1.3296344902103794
],
[
-3.7083507276254704,
1.2164324969778808,
2.2200860089363306
],
[
1.2082410177510587,
1.3521578057763477,
-1.3488534610591223
],
[
0.1824926275731785,
0.19691639581259382,
-0.07664822184949355
],
[
-0.4378126658011693,
0.3075867926593758,
0.18302297056388275
],
[
0.13234290869422047,
-1.3637663763905363,
0.5639805260999452
],
[
0.6851138139358623,
-0.8344684605902856,
-0.7052174125041774
],
[
-0.14394887746217522,
0.3762694622633694,
0.45894833004231844
],
[
-0.1520813815076925,
0.36338381878930814,
0.2870755715143952
],
[
-1.1783024404180893,
1.5849493247459019,
0.35208790336424256
],
[
1.0150539348739158,
-1.3548637258597445,
1.1674961057260616
],
[
1.469657181705395,
1.5150290436165854,
-1.9938077783726453
],
[
0.4181136543222468,
-0.42214261321565094,
1.1845468713797747
],
[
1.1661084544012423,
1.9077213593091877,
-0.4377519560557084
],
[
0.19679844544998423,
0.5506764190232433,
-0.18878952910058364
],
[
-1.2104352414084287,
-1.5109224629771996,
-0.2941868509130535
],
[
-0.5285737352651109,
-1.0342685693122688,
-1.0664447344065089
],
[
-0.49961952309068475,
-0.4554445104471505,
-0.004505790579895039
],
[
-0.7962430030019125,
0.12361544914318706,
-0.08167151964533827
],
[
-0.3032807371420469,
-0.6614933865412093,
0.40863209300438214
],
[
0.17565627659324998,
-0.019776763317216246,
0.6470704855838719
],
[
0.23020051376149417,
0.4264703507849302,
0.43493762571255995
],
[
-0.2576239730682293,
-0.5327583712915182,
0.0680907495857505
]
] |
[] | null | null | null | null | null | null | 5.101574
| 1.836244
| null |
CO_9901680015386039856882642
|
9901680015386039856882642954165171012962593302180632304602507174033025944137107591767698219823191561612414087636627582080952019665386366541849171719477683
|
1166284708478352083683092333040325129878792644360967670695374948926830432428074193757772232996978921099549499377214858498314508032740330880835203400296958
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.31615,
-3.1348,
-5.34027
],
[
-0.0501678,
-3.3037,
-4.87996
],
[
0.297043,
-3.79077,
-3.59944
],
[
-0.664612,
-4.50746,
-3.01443
],
[
-2.0238,
-4.59822,
-3.51957
],
[
-2.27541,
-3.88103,
-4.68758
],
[
-0.737885,
-5.0971,
-1.74749
],
[
-2.0016,
-5.5655,
-1.59297
],
[
-2.82663,
-5.23044,
-2.61181
],
[
-3.50147,
-3.7467,
-5.23462
],
[
0.680202,
-2.59197,
-5.36419
],
[
0.0704677,
-5.30298,
-1.13721
],
[
-2.35097,
-6.00547,
-0.718722
],
[
-4.32906,
-4.38028,
-4.99651
],
[
-3.64851,
-3.38932,
-6.2085
],
[
-1.89903,
-0.978895,
-7.01011
],
[
-0.853954,
-0.163124,
-7.01347
],
[
-1.13961,
1.23524,
-7.34325
],
[
-2.51834,
1.56519,
-7.57216
],
[
-3.5483,
0.642136,
-7.51672
],
[
-3.27956,
-0.736934,
-7.19364
],
[
-4.12911,
-1.63621,
-7.24356
],
[
0.261878,
-0.521177,
-6.618
],
[
-4.83965,
0.936225,
-8.254
],
[
-1.60807,
-1.96284,
-6.66547
],
[
-0.559703,
1.88543,
-6.92504
],
[
-2.66594,
2.51411,
-8.15956
],
[
-5.74362,
1.03935,
-7.60483
],
[
-5.07041,
0.112722,
-8.86404
],
[
-4.92166,
1.84343,
-8.88347
],
[
-3.01765,
4.79427,
-5.66217
],
[
-1.94701,
5.24579,
-6.30808
],
[
-1.65039,
6.4465,
-6.829
],
[
-2.63775,
7.37434,
-6.58482
],
[
-3.70231,
7.17284,
-5.6707
],
[
-3.91139,
5.82642,
-5.2085
],
[
-2.47223,
8.68292,
-6.72274
],
[
-3.53553,
9.25967,
-6.02741
],
[
-4.18434,
8.36764,
-5.39324
],
[
-4.91403,
5.34237,
-4.33438
],
[
-1.21093,
4.45073,
-6.4811
],
[
-1.68381,
9.04826,
-7.26034
],
[
-3.74046,
10.3656,
-6.16101
],
[
-5.61233,
5.99214,
-3.91821
],
[
-5.07867,
4.32838,
-4.44701
],
[
-2.79473,
2.04872,
-4.5579
],
[
-1.51673,
1.5067,
-4.30507
],
[
-1.66324,
0.183511,
-3.97805
],
[
-2.87714,
-0.546357,
-3.78408
],
[
-4.04881,
-0.0046619,
-4.22259
],
[
-4.07871,
1.40165,
-4.42362
],
[
-5.13561,
2.03179,
-4.50156
],
[
-0.478898,
2.20449,
-4.3112
],
[
-5.29859,
-0.728832,
-4.46685
],
[
-2.76481,
3.07381,
-4.78959
],
[
-0.758072,
-0.274546,
-3.76374
],
[
-2.65317,
-1.58125,
-3.63922
],
[
-5.58062,
-0.589963,
-5.54579
],
[
-6.21483,
-0.52366,
-3.90863
],
[
-5.05062,
-1.78189,
-4.37631
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8783"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4460340483100657560859199
|
44603404831006575608591991161978697327869953588167073445478194391278487353886247313297171493841735251728696792974358188087698852197187164014245158306106
| 2025-04-16T21:30:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.246488
|
[
[
-0.15964494851003397,
-0.34851990489530177,
1.2256256870048066
],
[
-1.4131147266294115,
2.0615858727692724,
-2.7359930894520788
],
[
-0.4044075620023863,
-0.5912825659157589,
-0.02525000705513352
],
[
1.5964711671522898,
-0.7563350181821967,
1.1913463628713876
],
[
-1.3759733716385534,
-2.6084766055219943,
-0.06979886163839485
],
[
0.24240837629158912,
1.3323707651665069,
-1.3724782248641654
],
[
-1.2828012579977388,
1.0193773360328051,
0.38618076185088895
],
[
1.6110761973460093,
2.9856662540701344,
-1.2812748415404378
],
[
1.2265146511347687,
1.6763348373060125,
0.9938879157600364
],
[
0.9115134639904694,
-0.6870261709178784,
0.44865369177631753
],
[
-0.8105184660059879,
-0.3932573499664268,
0.7355202483099119
],
[
0.9015137016309928,
-0.8166111226040212,
0.33667803540212776
],
[
-2.0182217688686794,
-3.2740071901363486,
-0.26707908228271465
],
[
0.33419674137693584,
-0.7965552245499968,
0.47896520040283225
],
[
0.4639829025051773,
1.0228204458825123,
0.13894162438477373
],
[
-1.4018010319217469,
1.625499098303347,
-1.1297649989221552
],
[
0.4432331787887434,
-0.954530655059858,
1.000067300565871
],
[
2.0805186405322718,
0.6899575843415586,
-0.9429177480352792
],
[
-0.22358141694210762,
0.8260037875088898,
-0.0842408428014484
],
[
0.4117066079709341,
0.34941407271773195,
0.7137297860998638
],
[
-0.1533931456506854,
-1.3230258007759288,
0.35300678872589614
],
[
-0.2781746555477594,
-0.3113950282639259,
0.1640797954159476
],
[
0.9776090311557537,
0.7026632667844325,
-0.19873682089434072
],
[
-0.05372985929699102,
-1.7529375268464102,
-1.5922128121492516
],
[
-0.10733309541059231,
-0.876531641373861,
0.3923935370167269
],
[
-1.728232996854242,
-1.4020568801347602,
0.33797895851914556
],
[
-0.17833921370157968,
-0.2999360638081941,
-0.037566930306538515
],
[
0.45359286321059517,
0.5227629453424313,
0.8066720699900053
],
[
0.8425168382742355,
1.7535619699425786,
-1.4462535748302447
],
[
-1.134292211369377,
0.46412166763765916,
1.350731126758018
],
[
-1.5453101973703698,
-1.1033996237505945,
0.8793503081273997
],
[
2.5803029472177785,
-0.4838263164500887,
-1.2996048482592186
],
[
-0.1887661124844773,
-0.6990120092360024,
-0.3200951684295019
],
[
-2.4288364687033965,
0.8466190825032317,
1.52046256583533
],
[
1.345700890705549,
2.714415111351143,
-4.193673105660129
],
[
0.11277138768076571,
-1.4217832109991402,
2.888443933125004
],
[
0.5828439112967032,
-1.5120109019851045,
0.7855580878008065
],
[
-1.234866577546023,
2.3674979437360073,
-0.3182439548339856
],
[
1.321716204838131,
-1.2315578964184077,
-0.3090256136267975
],
[
-0.5195453288330074,
-1.9102538229769823,
1.6810745338623472
],
[
-0.2453510643822834,
1.3808344876858099,
-0.5323203938421223
],
[
0.4875599657959298,
0.11561000192209854,
-0.5491283205139921
],
[
-0.012393851171724648,
-0.6381114617180094,
0.2341154250616397
],
[
-1.1286331958103497,
1.2203049114562037,
-0.21150147851851936
],
[
0.944804086554955,
0.4370928216764194,
-0.365059407764027
],
[
-0.5797867419717115,
-1.6188080170714851,
2.2440967132660896
],
[
-0.13368719591513883,
-2.2977858103054136,
-1.238235968419099
],
[
-0.5461231881136809,
0.682603032320018,
0.95175101599983
],
[
0.9802802599560302,
-1.0521042252465829,
-0.8727806463864596
],
[
0.7529569544883405,
0.38394187316650136,
0.5517431759791978
],
[
-1.1413648967155638,
0.3291153356818643,
0.5480485543268673
],
[
0.9219425309785623,
-0.5113148219126749,
-0.5589502900474764
],
[
0.32257689609573287,
1.2302829917637301,
1.0703952042718532
],
[
0.5873190868192445,
0.31762558271236313,
-0.2818571352509978
],
[
-0.17812672959246678,
2.0837492662728656,
-1.2797180702104065
],
[
1.0260380623919363,
-0.9634593240529901,
-1.169664310921091
],
[
-0.15671353508635386,
1.3585149834081744,
-0.3618114363818726
],
[
0.43194203341510695,
1.0035364288779183,
0.6756300844128026
],
[
-0.6012086092986045,
-0.6609209803697215,
-0.2466003842156595
],
[
-1.5313426195039888,
-0.20704191407338232,
0.20669196575490453
]
] |
[] | null | null | null | null | null | null | 5.173573
| 1.797764
| null |
CO_8612692622841745991233521
|
8612692622841745991233521203685445723863538892285001038428228982926075470973596871220930964410830652296627075820756893120476372198810597523193984347169753
|
855577077123429107595286215166863662164524849362795049286854681503974735622963466556874081662009544968762040335389164073964513556392035773332281064855913
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.50695,
-3.30914,
-5.6641
],
[
-2.51028,
-4.16775,
-5.12502
],
[
-2.70048,
-5.44781,
-4.94475
],
[
-3.98616,
-5.79753,
-5.22521
],
[
-5.10664,
-5.0192,
-5.49084
],
[
-4.83496,
-3.6846,
-5.74967
],
[
-4.38881,
-7.1055,
-5.16812
],
[
-5.75357,
-7.09369,
-5.29674
],
[
-6.25262,
-5.91922,
-5.63172
],
[
-5.7772,
-2.79819,
-6.25668
],
[
-1.48774,
-3.71541,
-5.24854
],
[
-3.83206,
-7.91195,
-5.05085
],
[
-6.23199,
-7.94181,
-5.53224
],
[
-6.70434,
-3.02725,
-6.60959
],
[
-5.40422,
-1.99374,
-6.7301
],
[
-2.5362,
-0.836664,
-6.35949
],
[
-1.19591,
-0.79619,
-6.52986
],
[
-0.741085,
0.428048,
-6.98693
],
[
-1.5714,
1.33192,
-7.57948
],
[
-2.91844,
1.16688,
-7.65459
],
[
-3.4549,
0.0592354,
-6.94795
],
[
-4.67268,
-0.139975,
-6.85685
],
[
-0.532841,
-1.78305,
-6.18734
],
[
-3.9089,
2.19453,
-8.05112
],
[
-2.95527,
-1.73293,
-6.05805
],
[
0.27086,
0.773184,
-6.94566
],
[
-1.06966,
2.25593,
-7.90607
],
[
-4.69486,
1.75824,
-8.7324
],
[
-3.35658,
2.91227,
-8.56039
],
[
-4.28931,
2.68713,
-7.20542
],
[
-1.39034,
5.15235,
-4.82956
],
[
-0.679937,
5.22901,
-5.89774
],
[
-0.642092,
6.2513,
-6.79862
],
[
-1.64683,
7.07835,
-6.57444
],
[
-2.69373,
6.96427,
-5.49512
],
[
-2.47342,
5.93929,
-4.6822
],
[
-2.08898,
8.23097,
-7.24211
],
[
-3.22456,
8.63879,
-6.62432
],
[
-3.66178,
7.98805,
-5.57766
],
[
-3.21347,
5.74416,
-3.59149
],
[
0.00978121,
4.32353,
-5.97234
],
[
-1.73805,
8.66861,
-8.06813
],
[
-3.66404,
9.59079,
-6.98886
],
[
-4.05761,
6.23001,
-3.46243
],
[
-3.27591,
4.8309,
-3.09614
],
[
-0.833065,
2.76872,
-3.45988
],
[
-0.0265379,
1.85051,
-4.03193
],
[
0.0337164,
0.645012,
-3.30685
],
[
-0.767485,
0.295717,
-2.24054
],
[
-1.65921,
1.16541,
-1.75532
],
[
-1.7144,
2.49199,
-2.37258
],
[
-2.56127,
3.33685,
-2.00265
],
[
0.464662,
1.85752,
-5.17376
],
[
-2.32405,
0.807388,
-0.480193
],
[
-1.06511,
3.61924,
-3.91665
],
[
0.470702,
-0.117788,
-3.74095
],
[
-0.633138,
-0.772179,
-1.87326
],
[
-1.89915,
1.337,
0.346511
],
[
-2.0796,
-0.210946,
-0.202492
],
[
-3.34008,
1.09626,
-0.52076
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10584"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4462378081986067817365343
|
4462378081986067817365343528622581346908942485966606149501050941500414687797060442973014226519677714881131466766157776195781128338450173405954473302721102
| 2025-04-16T18:08:07
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.883132
|
[
[
0.10342382144395385,
-1.2127812394294508,
1.5142181348736445
],
[
-1.787494381244793,
2.1279286153267902,
0.43612146574904614
],
[
2.780957328786603,
1.264909228728354,
-2.606989216758204
],
[
-1.4795485338051202,
-0.15280209291452032,
1.521988982292631
],
[
0.4858557565126365,
2.152342605822824,
-1.2985771189967747
],
[
1.1284207117012368,
-2.078606283550255,
-1.7074529182650782
],
[
-0.08304095804651901,
-1.979246112282826,
1.6916293567517517
],
[
0.6042657786235963,
-1.5511990426800704,
0.6346423334059619
],
[
-0.09689882473003157,
0.2514844832379833,
0.16545053474024538
],
[
1.7593207229405776,
1.527166656298362,
-1.6386297489644466
],
[
-0.1035742948844889,
-1.1501634733969943,
0.006147468825363697
],
[
-0.754817274545676,
1.5553836787064779,
-0.6406872894897045
],
[
-0.31680556750760297,
0.7473976763682842,
-0.6715495222357568
],
[
-2.6698498217725035,
-0.3478499294900376,
1.3995070708254054
],
[
0.552480365745508,
-0.6340742636448642,
0.8573777166809688
],
[
0.9128750968529482,
0.10570477330912503,
0.43021874392609744
],
[
-1.8505978252409363,
-0.004639265291701065,
-1.0061035838288335
],
[
-3.9519095535935422,
-0.8964010737811129,
-1.1241580202878083
],
[
2.9626659333612597,
0.27912346214110445,
0.7619506696373236
],
[
0.29881076531197376,
-2.9928473496760724,
1.956566685942816
],
[
-2.9640405754549084,
-0.34467134067412414,
0.016514264960255116
],
[
1.1363736883566056,
-0.21979009333807875,
0.14083056475068356
],
[
1.2001319303216478,
0.1884300406792477,
0.5525887760052595
],
[
-1.2252961198151622,
-1.1639836133101134,
0.011482207615422478
],
[
-0.17134241553721896,
0.7551641873768807,
-0.8031032042389865
],
[
1.8565690623480477,
1.0210728724953184,
0.7431306485444661
],
[
0.12180066139494725,
0.9998591528671482,
-0.43072003296718825
],
[
-0.05239251033269673,
1.2230932233370122,
-0.976910869082954
],
[
0.3463256812379317,
-0.12107778178292435,
0.14497400487838522
],
[
1.305714850498812,
0.7990269784723306,
0.20651677477514616
],
[
0.7783379645013575,
2.4761857337524544,
0.7870064488710864
],
[
2.3472295615728704,
-0.8796278383923634,
-0.44743082404632084
],
[
-0.324487952154632,
-0.3066414551943429,
0.7796735789014959
],
[
-3.765508952976842,
0.6667057518300604,
-0.560745563948961
],
[
2.4232685177625606,
-0.018591015260158425,
0.4366765262789738
],
[
-0.8356566370371619,
0.6336189405539079,
-1.937269659707052
],
[
1.0616573373358833,
-1.6568123177299654,
0.14701688781314218
],
[
-1.2113111963072207,
0.5933510336718171,
-1.0854252026837987
],
[
0.410158509461683,
-0.021143166231123937,
0.5145194291909286
],
[
-1.5343520883146902,
-0.4736704433165698,
0.09106244998605074
],
[
-0.8251018141477574,
-0.8395940976713355,
0.20083824536936343
],
[
0.37099378538282324,
0.179384288605584,
-0.05627619947803386
],
[
-0.3440156754231471,
-0.39310340739757965,
0.5509019123635264
],
[
1.5898234500243287,
0.5515610467428154,
0.7801896117379129
],
[
-0.34909708111821863,
-0.40267343148740153,
-0.07541928314495072
],
[
-2.2429909286166243,
1.9248892080434326,
0.12999083969865227
],
[
0.7847038149539648,
2.189592371073434,
-0.7079146597667942
],
[
-0.948980049760582,
-2.868561491486582,
1.7758511193474837
],
[
2.355425377210082,
0.7406935859052527,
-1.7943502460714769
],
[
-0.9150433020479779,
-0.48694853193093146,
0.3847098514465808
],
[
-0.7792572835040502,
-0.8520959688258767,
0.5178714744224444
],
[
0.5243067074412925,
0.5169434825989717,
-0.6230034079190427
],
[
-0.45322426832744006,
-0.12585130234030165,
-0.3145402267198359
],
[
-0.6821000087147712,
1.6217264212639952,
2.7136128754289826
],
[
0.8237228356437185,
-0.27902285742005506,
-0.34865910366882263
],
[
1.0631143712269433,
-0.692542084934034,
-0.013768623357685155
],
[
-0.049631084196306956,
-1.1003944913502832,
0.7080187336161557
],
[
0.08855036744708937,
-1.356433506420946,
-2.3407553008605118
],
[
0.31433077809799603,
0.3658091731204683,
-0.4428862659575387
],
[
0.27675968483748303,
0.1452771199646504,
-0.05647524071493758
]
] |
[] | null | null | null | null | null | null | 4.205337
| 1.883948
| null |
CO_6047152187445964530598209
|
6047152187445964530598209974933192530693549585855419675313089049021424164351003971090442439779552618896227132867029577048857041478566101780918199555452579
|
11349532999535049046686261841577342804798448304326216208978945595817075933525852957825457129558298138344492754469664073421086270670374359638990415548298871
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.57222,
-3.35259,
-5.69081
],
[
-1.62551,
-4.39678,
-5.58242
],
[
-1.73848,
-5.48454,
-4.78921
],
[
-2.7371,
-5.38189,
-3.98292
],
[
-3.78723,
-4.45857,
-3.88754
],
[
-3.69384,
-3.36221,
-4.84998
],
[
-2.90718,
-6.1691,
-2.89163
],
[
-4.0107,
-5.68325,
-2.19433
],
[
-4.58022,
-4.66385,
-2.78275
],
[
-4.71167,
-2.55174,
-5.15368
],
[
-0.724031,
-4.05342,
-6.12086
],
[
-2.35985,
-7.03504,
-2.61293
],
[
-4.24633,
-6.22119,
-1.24743
],
[
-5.5303,
-2.7659,
-4.70778
],
[
-4.7709,
-1.95241,
-6.02037
],
[
-2.11939,
-0.913519,
-7.43947
],
[
-0.780618,
-0.435828,
-7.34768
],
[
-0.639327,
0.831785,
-7.9384
],
[
-1.82007,
1.57112,
-8.44244
],
[
-3.06352,
1.14622,
-8.60992
],
[
-3.18647,
-0.204838,
-7.93546
],
[
-4.3638,
-0.619056,
-7.73903
],
[
0.0602099,
-1.15464,
-6.86593
],
[
-4.34685,
1.85578,
-8.80219
],
[
-2.27162,
-1.79648,
-6.82893
],
[
0.0485178,
1.43583,
-7.61215
],
[
-1.51574,
2.58564,
-8.55231
],
[
-4.1616,
2.79845,
-9.24066
],
[
-4.8469,
2.06236,
-7.8395
],
[
-5.15126,
1.22497,
-9.32472
],
[
-2.15146,
4.73033,
-5.17963
],
[
-1.00807,
5.44928,
-5.13127
],
[
-0.704044,
6.75701,
-5.29014
],
[
-1.80576,
7.45472,
-5.37576
],
[
-3.19664,
6.91336,
-5.50864
],
[
-3.28323,
5.49248,
-5.29992
],
[
-2.02336,
8.83407,
-5.52217
],
[
-3.32436,
9.0179,
-5.82163
],
[
-4.07534,
7.92432,
-5.85712
],
[
-4.38506,
4.72628,
-5.47678
],
[
-0.0281195,
4.9386,
-5.08243
],
[
-1.33066,
9.5611,
-5.48593
],
[
-3.59803,
9.99893,
-6.24514
],
[
-5.34121,
4.91417,
-5.86549
],
[
-4.28176,
3.83478,
-4.99496
],
[
-1.94361,
2.09697,
-4.27715
],
[
-0.68475,
1.59601,
-4.30933
],
[
-0.641565,
0.406017,
-3.75563
],
[
-1.68618,
-0.222022,
-3.02909
],
[
-2.86613,
0.358498,
-2.87586
],
[
-3.03118,
1.65545,
-3.52607
],
[
-4.10396,
2.27177,
-3.42882
],
[
0.314076,
2.17988,
-4.75455
],
[
-3.94877,
-0.311045,
-2.08454
],
[
-2.1419,
3.09037,
-4.59729
],
[
0.229187,
-0.0552517,
-3.83914
],
[
-1.38705,
-1.20084,
-2.76626
],
[
-4.06842,
0.322091,
-1.03102
],
[
-3.76401,
-1.35075,
-1.74631
],
[
-4.94694,
-0.276964,
-2.5518
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9745"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4468113034430172606811338
|
4468113034430172606811338293210510691229125505690788559057141762571743331819387168495947332628190119241004589336849328447498858862203278693505419045209400
| 2025-04-16T15:44:44
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.176136
|
[
[
-2.4949276994582905,
-0.08508514190439297,
1.1860125780916146
],
[
1.8925265773024198,
-1.997571782591217,
-1.6431612978220587
],
[
1.0396760730686727,
3.8676834545874197,
0.4706523016850886
],
[
-0.5885679730115816,
-3.9118064303062736,
-0.055770140385513936
],
[
-0.80336772527278,
-0.3459423425594505,
-0.1098616563090359
],
[
1.9183932652791236,
1.7239399505680837,
-1.0274690778206557
],
[
0.7108807644735948,
1.627359418360682,
-0.28685051181515114
],
[
1.313164803548934,
0.7573757566758108,
-1.652996276586713
],
[
-1.1653409097622018,
-0.8636481661049947,
1.998681903651072
],
[
-1.8757490055032804,
0.09503416826230605,
1.0902819823206649
],
[
-0.6114295285879744,
0.3065625325252438,
0.5159027441053576
],
[
0.004900490653598238,
-0.5477883697034638,
0.042121418775113925
],
[
-0.03977719868235175,
-0.22792953564022006,
-0.2664572410327802
],
[
1.140935592086948,
0.5811310291926298,
-0.3862015766207612
],
[
-0.22434722701699206,
-0.7801072199405019,
-0.10292079783870696
],
[
0.3116881696062939,
0.27250783445002996,
-0.7143152015025218
],
[
-2.0490666559731716,
2.246026415889666,
1.9647061282449574
],
[
-0.9698338473263773,
-1.9773164096592497,
0.6177303328847306
],
[
0.8975372133033084,
-2.368174423756857,
-2.7590367742648536
],
[
-1.457294075683336,
0.20528133145501826,
-0.2407544693688205
],
[
0.1014386127673847,
0.5147319133000414,
1.3880329289333082
],
[
0.1063378892260737,
-0.27730260341831847,
-0.6583191341356859
],
[
0.39406435594001676,
-0.8162512005416462,
-1.4499525328929654
],
[
0.029093194127427495,
-1.2259335721425009,
-1.1892128489594784
],
[
0.17280205127451295,
0.2560945211236554,
0.725286319789372
],
[
-0.3074076989102663,
-0.08773512229375821,
1.0442900137236961
],
[
0.8080206936213138,
1.2629404984112669,
-0.26238751988170944
],
[
1.2593716326602482,
1.5139232589671208,
-0.024061657151841664
],
[
0.387060185877993,
-0.1587330014050045,
1.2792020373739894
],
[
-0.4165495110945524,
-0.03584342399700944,
-0.12648008184686024
],
[
-1.6372420976396274,
-0.10854598939669192,
-1.9203229679027
],
[
2.059270229620981,
0.827707996792183,
3.538150956226032
],
[
0.18592749824314447,
-1.2193118734768802,
-0.6257960562102409
],
[
-0.702407418571419,
1.1492181359319613,
-2.3427457132295486
],
[
0.23112156732834274,
-0.3454089640814732,
0.1266587419549307
],
[
-0.92470916080742,
0.7426839982742899,
2.026747151695536
],
[
1.2916128439103394,
-0.013937483178274066,
-0.30369703253949254
],
[
-1.722721419248477,
-0.47525323310894146,
0.9612824460371803
],
[
1.1045487725039602,
0.013599243167849438,
2.5268176614667865
],
[
0.09540579863273414,
-0.39888037331921666,
-0.4148890995561987
],
[
-1.5268761168022276,
0.033469499493075365,
-3.4012678258534197
],
[
0.05609103475437833,
0.0406000325538655,
-0.22020812329968048
],
[
1.4137001420320696,
0.05894526007311537,
0.22876819740965754
],
[
0.04136172303887943,
0.007675099477573796,
-0.36532392879782055
],
[
0.049179663874701775,
-0.2945615167707546,
0.2711561753314484
],
[
-1.5820742846572928,
-0.32884474367352456,
1.4408807623569613
],
[
-0.1071930293549934,
-1.1912119341492957,
2.1178507975802923
],
[
-0.5561706509874484,
0.803437107839021,
0.6668748718352729
],
[
1.4330058410886137,
0.14587511095743957,
1.0566834746184854
],
[
-0.15767231542359597,
-0.55628339765759,
-3.4323555519397546
],
[
-1.1885753966321397,
-1.6483519810589593,
-1.533116211353523
],
[
1.5158919892842073,
1.4836117503406057,
2.494281574310172
],
[
0.5844180282682948,
1.0896098387102058,
-2.1354956514574437
],
[
-0.09219598766201224,
4.277513264141537,
-0.2864606685210848
],
[
0.1996266523063809,
-0.06568057269095551,
-0.2724263099346968
],
[
0.8351536134319149,
0.07290850152910638,
0.8247982654204532
],
[
-0.9124804835074528,
-0.6782709583403487,
0.33119681266909273
],
[
0.029754626804223246,
-1.7981402687523886,
-0.8817526794834923
],
[
0.4667842236171556,
-0.7980512861345673,
0.3173536897809064
],
[
0.033229739362608986,
-0.3495419968242387,
-0.1603301013516633
]
] |
[] | null | null | null | null | null | null | 4.288086
| 1.851439
| null |
CO_1225730285369613460525560
|
12257302853696134605255608217991558685201122526541361665882089339244829392963619391788169164029097837472391626228375294242892429184676481423347251776606305
|
12875503199739289205035898427559902892273386287351286153941860628862407527514424865401548198610517286101306792190472444347176878966632706940545249376414235
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.22754,
-1.82359,
-7.32085
],
[
-7.24981,
-1.22613,
-6.50475
],
[
-8.32278,
-1.86792,
-5.98859
],
[
-8.33822,
-3.10912,
-6.28065
],
[
-7.47002,
-3.84219,
-7.10843
],
[
-6.40566,
-3.14499,
-7.66228
],
[
-9.23954,
-4.09611,
-5.79114
],
[
-8.89573,
-5.28693,
-6.35988
],
[
-7.86512,
-5.14919,
-7.25962
],
[
-5.48711,
-3.69028,
-8.5699
],
[
-6.98853,
-0.182356,
-6.37655
],
[
-10.0188,
-3.80084,
-5.20694
],
[
-9.40448,
-6.19806,
-6.08058
],
[
-5.97853,
-4.50729,
-8.98168
],
[
-5.00651,
-2.95641,
-9.12045
],
[
-4.17859,
0.0762936,
-8.15015
],
[
-4.12115,
1.16898,
-7.36853
],
[
-3.3744,
2.30051,
-7.78728
],
[
-2.42897,
2.09563,
-8.6829
],
[
-2.39752,
0.977797,
-9.51015
],
[
-3.42673,
-0.0631183,
-9.34515
],
[
-3.64498,
-1.05495,
-10.0264
],
[
-4.8378,
1.31732,
-6.32149
],
[
-1.68311,
0.812032,
-10.7871
],
[
-4.92694,
-0.660364,
-8.01729
],
[
-3.1703,
3.04698,
-7.12505
],
[
-1.63414,
2.78386,
-8.72992
],
[
-0.843025,
1.42502,
-10.9214
],
[
-2.31508,
0.922645,
-11.7369
],
[
-1.22639,
-0.195264,
-10.8317
],
[
1.61093,
3.47294,
-3.49951
],
[
2.4553,
3.44766,
-4.53894
],
[
3.78739,
3.60907,
-4.44563
],
[
4.22109,
3.3056,
-3.20814
],
[
3.40369,
3.12009,
-2.12175
],
[
2.07409,
3.44278,
-2.28365
],
[
5.47771,
3.43842,
-2.72101
],
[
5.38726,
3.27284,
-1.38363
],
[
4.13145,
3.07499,
-1.01516
],
[
1.33092,
3.94736,
-1.24801
],
[
2.05565,
3.43259,
-5.45988
],
[
6.32089,
3.59218,
-3.25394
],
[
6.1158,
3.30106,
-0.621949
],
[
1.61744,
3.78951,
-0.283405
],
[
0.351988,
4.18113,
-1.43849
],
[
-1.75383,
3.22627,
-3.45024
],
[
-2.58462,
2.98443,
-4.51835
],
[
-3.67814,
2.19244,
-4.1965
],
[
-4.05895,
1.95277,
-2.88111
],
[
-3.35577,
2.26967,
-1.684
],
[
-2.1749,
3.12735,
-2.04941
],
[
-1.51113,
3.75924,
-1.28763
],
[
-2.33693,
3.35855,
-5.63609
],
[
-3.64958,
1.67923,
-0.28345
],
[
-0.949279,
3.84103,
-3.56013
],
[
-4.33525,
1.95116,
-5.04278
],
[
-4.98165,
1.42815,
-2.8694
],
[
-3.69436,
2.63708,
0.415635
],
[
-2.79616,
1.12555,
0.0449868
],
[
-4.61954,
1.19312,
-0.209615
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16856"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4465201279149651030167207
|
4465201279149651030167207144830344152050999282566081733565059829276978001415592207895666637043821836272717555061512972973465577745145181782382834540638876
| 2025-04-16T21:51:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.903918
|
[
[
-0.22191319986505179,
-0.8682664431704079,
0.4352194923879138
],
[
-0.8894237894635073,
-0.6078042895018847,
-2.0517248755422774
],
[
-0.3482310999633238,
2.4740652290717153,
1.0224952151032578
],
[
4.132490691466782,
0.993350200871669,
-0.40484120304139226
],
[
-1.2559762233248317,
3.3915369209381265,
-1.021424121736913
],
[
-1.322214892032988,
0.8253533259503809,
0.5459974322123692
],
[
1.2775715470673272,
-3.9716315480475317,
1.9945449681389553
],
[
-4.01249354315306,
-3.4132580005819335,
1.5874687791825266
],
[
-0.33547988521135436,
-0.6457131891317833,
-0.2821017087969972
],
[
3.5858471341062943,
-0.14664655836583113,
1.530332235883105
],
[
0.6686831549679275,
-0.1792776129099885,
0.5738545325581103
],
[
-1.143567793193714,
0.8123224127282527,
-1.1889093002321742
],
[
1.556441762841652,
2.0935408809336193,
-1.3173797944480719
],
[
-1.6865384109538217,
-0.8380546719828645,
-1.068508865752177
],
[
0.2503505119209828,
-0.07187643585627228,
-0.3273686295767484
],
[
-1.296569360986177,
-1.5053154843428527,
0.7224936714981738
],
[
-0.7754759336439184,
2.600987624778362,
-1.767239008312826
],
[
-4.430206946796305,
0.2813957411854955,
-0.48360949593058583
],
[
1.650359739069557,
-0.8512893964933256,
0.9329440041381426
],
[
-0.03902869088492361,
0.3362795192872813,
-2.3561885854387326
],
[
0.6188317811238057,
1.2954288850535916,
0.1885163352460099
],
[
0.5235478356230321,
-0.1891000160845119,
-0.2296094610253291
],
[
1.5172926498401966,
-1.6541497617504688,
1.1190930929522191
],
[
1.221046437632904,
1.5356660206628778,
3.810308408716545
],
[
0.18437376240038622,
1.1529431124570222,
-0.30250235147703125
],
[
2.6041228494903748,
0.1010817261922828,
-0.2342624293738627
],
[
-0.40302207888276237,
-0.4515547503272673,
1.0223824684331162
],
[
-0.8069062361510686,
-0.41594371456306106,
-1.0893019535725117
],
[
-0.35794379195497866,
-1.6170734529154616,
-0.27787544323084534
],
[
-0.4938043967576152,
-0.4112473821106269,
-1.0274647414102658
],
[
0.013741564156851186,
1.4071955264469804,
-0.2457231283937505
],
[
-1.4273034614256854,
0.5150831625416363,
1.130545552792366
],
[
-1.09941446260213,
0.7971579855942151,
-1.3587534859796278
],
[
-0.19384014628188573,
-0.11322367528444892,
2.473171928531363
],
[
0.18283823948126623,
-1.0472647912512767,
0.11319765682210854
],
[
-0.3303507790019922,
-0.3737213875181705,
-1.452411277584129
],
[
0.5911438007832768,
0.050119364006227636,
-0.5250092059244821
],
[
-0.04150352365863437,
-0.5917335525963249,
0.8695977211601561
],
[
1.7018979765554119,
-0.2829147857451333,
-1.5546985258648482
],
[
-0.5860962190892479,
1.576688462952839,
-0.6479724589450043
],
[
1.6242328664694496,
-1.5828374928859432,
0.08610636655125194
],
[
0.032370956648961634,
-0.13682068606299572,
0.36184569402395406
],
[
-1.1209404037783843,
1.0055008227846152,
-0.1783765068309342
],
[
0.8632882440426198,
-1.0577892592679505,
1.209138654701801
],
[
-0.2554336521802103,
-0.20517899216981283,
-0.48635878011788336
],
[
0.2324701909596512,
-0.8239223105216612,
-0.6729458463813559
],
[
-0.6595073105825621,
-1.217403852905254,
2.265661682135854
],
[
-0.09172115072430075,
-0.6993025487321365,
0.6334628297798658
],
[
-0.8683444985574289,
0.07577009874550654,
-0.5447875737135427
],
[
0.7021559067687955,
0.02025654376277241,
-0.3223904304489603
],
[
-0.6202758057836955,
-0.9991653272047385,
1.573024196173239
],
[
-0.5903372284507259,
0.8816225871717905,
-0.025532307371526383
],
[
1.492453691125937,
1.3099601962706804,
-2.6156056642032515
],
[
0.14737724351655615,
1.73975917567102,
-1.7491475041654985
],
[
0.0465062668692302,
0.441815172591194,
0.035942164061591085
],
[
-0.01789406738226809,
0.632964142585009,
0.49801505124636286
],
[
-0.23080587665194643,
-0.2893964183551549,
-0.08858939514059991
],
[
0.14565221946339055,
0.9937144593444341,
0.8257826305789967
],
[
0.0469663600116155,
-1.2361371457903105,
-0.1782971505207961
],
[
0.33850843422777177,
-0.8465280178850405,
0.5157509697417054
]
] |
[] | null | null | null | null | null | null | 5.501863
| 1.909545
| null |
CO_1359269847759338419573423
|
1359269847759338419573423721293484547334210224371222815576381764573928918188548889909091966689883471033156837762627555737813363466223894022655804591856514
|
12004571653866085331487818644081736295570451710053201523557118551839642088474415510730335523639442099238781102795051727546562852592861708286688193542671301
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.62221,
-3.21114,
-5.46979
],
[
-2.57991,
-4.01911,
-5.02828
],
[
-2.58177,
-5.37482,
-4.95463
],
[
-3.8661,
-5.79198,
-5.05506
],
[
-4.9592,
-5.17642,
-5.5358
],
[
-4.82419,
-3.76608,
-5.7667
],
[
-4.19425,
-7.03715,
-4.84998
],
[
-5.4906,
-7.13348,
-5.15943
],
[
-6.03439,
-6.0043,
-5.56583
],
[
-5.96544,
-2.98877,
-6.07131
],
[
-1.66344,
-3.44977,
-5.0869
],
[
-3.57774,
-7.68877,
-4.27992
],
[
-6.13629,
-8.07648,
-4.77161
],
[
-6.62072,
-3.44142,
-6.62483
],
[
-5.87634,
-1.97236,
-6.09614
],
[
-2.52674,
-0.844886,
-6.3509
],
[
-1.15844,
-0.848132,
-6.40805
],
[
-0.624303,
0.281664,
-7.07923
],
[
-1.50197,
1.23439,
-7.68622
],
[
-2.82671,
1.29855,
-7.37451
],
[
-3.47382,
0.10287,
-6.75336
],
[
-4.68936,
-0.0460027,
-6.57042
],
[
-0.469445,
-1.73426,
-5.98586
],
[
-3.58338,
2.40096,
-8.19201
],
[
-2.96607,
-1.79991,
-5.9587
],
[
0.326859,
0.357636,
-7.20442
],
[
-1.01319,
1.91184,
-8.44013
],
[
-3.81668,
2.13708,
-9.18642
],
[
-2.9767,
3.39242,
-8.18513
],
[
-4.38626,
2.72619,
-7.49248
],
[
-1.32845,
5.11992,
-4.88229
],
[
-0.584859,
5.43589,
-5.9888
],
[
-0.74067,
6.40086,
-6.8672
],
[
-1.85448,
7.14044,
-6.66542
],
[
-2.6116,
7.10087,
-5.44656
],
[
-2.31812,
6.00281,
-4.53472
],
[
-2.39682,
8.21392,
-7.31595
],
[
-3.35533,
8.75797,
-6.50421
],
[
-3.5851,
8.11518,
-5.34756
],
[
-3.20093,
5.76718,
-3.53481
],
[
0.227903,
4.83644,
-6.22601
],
[
-2.12067,
8.596,
-8.22361
],
[
-3.65564,
9.73184,
-6.77146
],
[
-3.98387,
6.46301,
-3.67186
],
[
-2.96576,
5.29272,
-2.65526
],
[
-0.96044,
2.67245,
-3.62607
],
[
-0.107135,
1.77452,
-4.23593
],
[
-0.129995,
0.498173,
-3.67775
],
[
-0.82058,
0.16512,
-2.51448
],
[
-1.83823,
0.952715,
-2.05604
],
[
-1.8535,
2.3371,
-2.64726
],
[
-2.57144,
3.18785,
-2.12533
],
[
0.718272,
2.01455,
-5.06107
],
[
-2.91453,
0.623209,
-1.02549
],
[
-1.0587,
3.61047,
-4.07921
],
[
0.323256,
-0.253938,
-4.22414
],
[
-0.512531,
-0.769963,
-2.0557
],
[
-2.94095,
1.39702,
-0.292462
],
[
-2.85023,
-0.276232,
-0.458808
],
[
-3.86883,
0.836321,
-1.58139
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10514"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4465150403715758518695049
|
4465150403715758518695049716501793943937883415208951536477995593589829091871836814398236495889461339208946439115283420997290521505569998010769485189360155
| 2025-04-16T20:11:56
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.685994
|
[
[
-0.9207803729940263,
0.3108117810664629,
-0.12861012663045737
],
[
-1.7372527304655656,
-1.4919029670063992,
1.4220650776744939
],
[
0.5772152506104063,
1.7978974297705455,
-0.8827890815667166
],
[
0.8212554181317748,
-0.24032776658643867,
0.16058768412883284
],
[
-2.769686998182839,
-0.7583384397824041,
0.36211628603229373
],
[
1.7929279034635373,
-0.20861950017328593,
0.7207721165733202
],
[
-0.24236501218768858,
-1.542109926502506,
-1.4962697322691891
],
[
-0.7625144029880312,
-0.8608121537098959,
-0.8299022204495532
],
[
1.591670760850494,
1.2725629930668088,
0.7292584717066662
],
[
1.704100873033562,
0.7457281583681115,
-2.0791093071555022
],
[
0.9455759676043854,
0.25083141983324037,
-0.4165347672992262
],
[
-0.2922367671606438,
0.2778199371778526,
1.7354748022056414
],
[
0.525733386459622,
0.7963774317240044,
-0.161840473090521
],
[
-1.8303554615401394,
-0.9957699178693221,
0.04616412408945453
],
[
0.34601085784361346,
0.6141614671337118,
0.5180449308380468
],
[
0.29276711015134804,
0.8631191240374074,
-0.6702095714252284
],
[
0.5957750870798602,
-1.1231129453838042,
0.494953545510981
],
[
1.0341167949486167,
0.8663844410611221,
0.22921181219256062
],
[
-1.5811723112961604,
-0.3925487805086911,
0.06813454733069008
],
[
1.7166504447023938,
1.292245959827288,
1.2195590488691137
],
[
-0.6249851474672997,
-0.9457320783784277,
0.19145035051592404
],
[
1.3170025267441365,
0.8662673579805906,
-0.30925674430058764
],
[
-0.4602752716216766,
0.22423187850061652,
0.19659853693100246
],
[
-0.22571406357193877,
0.05794745204236272,
-0.8433581018899071
],
[
-0.7433995059886498,
-0.20312483456804176,
-0.6569791833251575
],
[
-0.9636544625205428,
-0.4868271124400098,
0.03644900370798122
],
[
-0.14697395735028063,
-0.2649347273448303,
-0.08867655698944009
],
[
0.06922168541547796,
-0.8842634610993367,
1.0559376120313952
],
[
0.596117663500675,
-0.3092905683016301,
-0.4514897041714164
],
[
-0.6844156518630627,
0.5691538636952861,
-0.17951264635312975
],
[
0.08130422568530023,
0.13613640050344436,
1.291964093151934
],
[
0.5919417002950477,
0.46907384830310694,
-1.2856416068032277
],
[
-1.2576500777353947,
-0.09393749007466005,
0.1141143739785671
],
[
3.6394451665274277,
-0.45315922217158927,
1.02630258342573
],
[
0.3091609096309673,
-0.7400604699883039,
-0.41093039051111346
],
[
-2.3649481344266525,
1.3890736674269226,
0.5444623429342883
],
[
-1.3224056940901505,
-0.16911740336607953,
-0.6343257754474876
],
[
1.6054475366597125,
-2.3187783730036906,
1.2354389837175108
],
[
-2.5102829286494908,
1.1477480928097312,
-1.451973300134733
],
[
1.4787593071141294,
-1.8437549696454225,
0.06926504951937855
],
[
0.4995978410387345,
-0.7868156468139237,
0.029021860176511018
],
[
-1.133476966216046,
0.11702583991445292,
-0.6839690015928868
],
[
0.5823365512810663,
1.545912958414588,
0.3975443252780394
],
[
-0.05129279665777768,
1.0987249733501105,
-0.09442533624354174
],
[
-0.3798084067826968,
0.530564147634148,
0.09452160455420106
],
[
0.4134021444334473,
0.535516328299596,
0.19431931962998727
],
[
0.8222961566253889,
-2.336830849457508,
0.12655770359284232
],
[
1.560604716816109,
-2.2169984847386086,
0.07679219067444351
],
[
0.5753462577322908,
-0.6809291779094551,
-0.07152908938402852
],
[
0.364471824156174,
1.3992078585084913,
0.18594571116678274
],
[
-2.2674959837308495,
-2.3373165274211947,
-0.1290363957718002
],
[
0.8651529005103453,
2.7839581247765244,
-0.24788743081942913
],
[
-1.9152276856943806,
1.2112938506656605,
-0.6389657345648511
],
[
-0.21586260644780197,
-2.553217727921468,
-1.594363671702721
],
[
0.5159894723131587,
0.622947034583972,
0.14203435227496403
],
[
-0.2694918610237437,
1.3799888876597484,
0.3416800847870612
],
[
-0.734210652372114,
-0.16414874434114954,
-0.5291591506677689
],
[
0.054940151436856585,
0.05578661874499616,
0.6923989833911621
],
[
-0.4348595703255389,
-0.04281663208884823,
0.5324634953849942
],
[
0.9564820397353846,
2.21711123140875,
0.685157178039763
]
] |
[] | null | null | null | null | null | null | 3.808439
| 1.644038
| null |
CO_1167955344993424707270478
|
1167955344993424707270478529466478773518884007605318526449533586094971802693530564469704858327615107332610692138323411129962272118581455353223360216122613
|
4386766982420441634637776064936033652588148583395373409196916730553264174558979265573180270104510471450159122872138779765774137986486507555496013898161681
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.135758,
-1.95151,
-4.23502
],
[
-0.669119,
-2.13678,
-3.02897
],
[
-0.372208,
-1.60366,
-1.83265
],
[
0.556904,
-0.614232,
-2.0318
],
[
1.33248,
-0.369693,
-3.20418
],
[
0.778035,
-0.991325,
-4.36602
],
[
1.09064,
0.300572,
-1.1263
],
[
2.13782,
0.943365,
-1.72947
],
[
2.25026,
0.583338,
-3.01344
],
[
1.28517,
-0.749683,
-5.56388
],
[
-1.54972,
-2.83454,
-2.96004
],
[
0.754934,
0.360445,
-0.208968
],
[
2.79318,
1.49493,
-1.0921
],
[
2.1942,
-0.195147,
-5.63613
],
[
0.944658,
-1.31469,
-6.36851
],
[
-1.96365,
-2.92051,
-6.33953
],
[
-3.09724,
-3.48774,
-5.82886
],
[
-4.01645,
-3.92735,
-6.78297
],
[
-3.90275,
-3.64908,
-8.1176
],
[
-2.88372,
-2.99443,
-8.66532
],
[
-1.8072,
-2.5754,
-7.71229
],
[
-0.787331,
-2.03427,
-8.08024
],
[
-3.22151,
-3.76205,
-4.63995
],
[
-2.75308,
-2.74205,
-10.1237
],
[
-1.20311,
-2.61659,
-5.62816
],
[
-4.79842,
-4.36022,
-6.35138
],
[
-4.75851,
-3.93716,
-8.72042
],
[
-2.51529,
-1.70878,
-10.5332
],
[
-3.7802,
-2.94076,
-10.5019
],
[
-1.98019,
-3.46317,
-10.5099
],
[
-4.86618,
3.42773,
-6.04193
],
[
-6.07361,
4.02528,
-6.19374
],
[
-7.04333,
3.6514,
-7.03109
],
[
-6.84906,
2.43561,
-7.54357
],
[
-5.67599,
1.64455,
-7.28008
],
[
-4.61659,
2.17213,
-6.51354
],
[
-7.47076,
1.68803,
-8.46242
],
[
-6.81493,
0.519623,
-8.69265
],
[
-5.66332,
0.416186,
-7.92827
],
[
-3.55986,
1.45899,
-6.18098
],
[
-6.2464,
5.03617,
-5.74832
],
[
-8.37797,
1.92135,
-8.78076
],
[
-7.27577,
-0.387357,
-9.20651
],
[
-3.58425,
0.439977,
-6.39022
],
[
-2.86456,
1.72249,
-5.47985
],
[
-3.53131,
4.80816,
-3.94114
],
[
-3.7956,
6.19214,
-3.73453
],
[
-2.76964,
6.90318,
-3.13759
],
[
-1.54699,
6.29774,
-2.85835
],
[
-1.28187,
4.96291,
-3.14262
],
[
-2.35518,
4.12527,
-3.60453
],
[
-2.40566,
2.83619,
-3.64612
],
[
-4.86154,
6.66983,
-3.98355
],
[
0.0614075,
4.32597,
-3.17832
],
[
-4.22605,
4.21381,
-4.49485
],
[
-2.93662,
7.85397,
-2.95113
],
[
-0.747605,
6.90625,
-2.37191
],
[
0.760546,
4.46491,
-2.36889
],
[
0.621036,
4.61117,
-4.11273
],
[
-0.209431,
3.16313,
-3.35257
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_3065"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4465130448634310038811546
|
4465130448634310038811546119813127894736052571649597539403455872545856525922670757632004044153602605203873135046664236835748116675115241900532642456733767
| 2025-04-16T16:08:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.732732
|
[
[
-0.15528295329867328,
-0.6326692666784849,
0.7870107852814763
],
[
1.1591051516212967,
1.5728333941160764,
-0.9719413427759461
],
[
-1.4717213130510631,
0.3329283413378435,
-0.9378701663412501
],
[
-0.014631135384267953,
-1.1478521666590926,
2.383130703192171
],
[
2.091966763962028,
1.7764148526981913,
-2.0003947857551454
],
[
-1.4737030525993202,
0.08169927267183465,
2.3154350005929554
],
[
-0.018117565973771746,
0.11176057041884288,
0.5295971281171649
],
[
1.39181861520383,
-2.382536614968733,
3.02776846254722
],
[
-1.3686751929520835,
1.512266750198118,
-1.8163965564945381
],
[
0.5377452432400863,
-0.8416755746585641,
-1.0040394524831653
],
[
0.11760344977840882,
-1.344079073219667,
0.4031994380677158
],
[
-0.001036397746813788,
-0.43949085662212223,
-0.9285685660545727
],
[
-0.5148836876636936,
1.7547848376725754,
-0.5301782071094329
],
[
-0.10650961107752006,
-1.0014115877867893,
-0.5007816810752207
],
[
-0.20849027514366214,
0.5959832347785831,
-0.7753545141529968
],
[
0.42294918554820193,
-1.020032134001704,
1.0426248321339133
],
[
-0.38491279545283563,
1.6679352103804674,
-0.8357693837073034
],
[
-0.7092459377565424,
1.816071325715284,
1.358987652140691
],
[
-0.15024491170750234,
-3.1350252371349474,
-2.13376108730142
],
[
-1.4639071015281762,
-0.08650097989674733,
1.4078763428782197
],
[
-1.6660618810919616,
3.9932919179458786,
-0.7183437267548869
],
[
1.1673573405935793,
-3.355020009043437,
-0.747003063022789
],
[
0.552770905241642,
-0.779751634288517,
0.4749366751504671
],
[
0.26715019941311163,
0.30813491493267925,
-0.04800493030003471
],
[
0.3080525231352682,
0.5178064282665936,
0.2569596349964722
],
[
0.5321512738369097,
-0.4326150443076442,
0.07191849903705584
],
[
0.7259237721167108,
0.08621174132373037,
-0.3125931784546993
],
[
-0.04880586529907867,
-0.39879581331661057,
0.7882423258322532
],
[
-0.14032797478647568,
0.19413719039360483,
-0.7163142866923391
],
[
0.7312922481796041,
0.598311887158045,
0.09239502889891596
],
[
1.05337045708048,
0.30060777377761433,
0.9134691850763863
],
[
0.0006825509953953373,
0.7065486904939254,
-0.32837250858204714
],
[
-1.145389085557539,
-1.077558954236231,
-0.13428518690792804
],
[
0.9230006151137367,
1.6763998834618634,
0.8395377243362648
],
[
0.5700081365421277,
-0.5832255154110285,
1.2372516032605556
],
[
-0.1328879954802509,
2.6472484508195144,
-3.463941965220947
],
[
-0.5699083991031564,
-0.00787058485795767,
0.33528301217964573
],
[
1.098603553859189,
-0.06924596931366228,
0.44956000154784004
],
[
-1.2088828064887875,
-1.310016569605751,
2.2411002536865583
],
[
-1.2170005667389785,
-2.2681117540062377,
-1.223028177181161
],
[
0.46067422137756203,
-0.37218759916320654,
-0.6446290865342685
],
[
0.6767315326518777,
1.2292682717324563,
-0.6786005255299932
],
[
-0.4351240913593325,
-0.01661179082992755,
-1.8993607600771534
],
[
-0.22141711451642898,
-0.6467235727526672,
-0.2695842265650519
],
[
0.1795013716861156,
0.02370091117149263,
2.721041146427154
],
[
-1.061319097325459,
1.5363728555564575,
-2.4294002020541043
],
[
1.8921363003673144,
2.3340382011663094,
-0.6925767762171544
],
[
0.7389243304661085,
-1.4662184082660779,
2.585359201732588
],
[
0.31158149391069845,
-0.5156035317884434,
-0.3492952550730444
],
[
1.4461581738016638,
0.8076564351485488,
-1.6112236352992717
],
[
-1.9901738664657758,
-3.3401374485847533,
2.665483056509714
],
[
1.800577331391602,
1.113087164561987,
-0.6396769058688209
],
[
-1.0764878608698865,
-1.1903142971985534,
0.09925219464871676
],
[
-1.4209983207185393,
-0.4268181308982129,
1.6720981643549244
],
[
0.1302497233989388,
-0.35171974212212653,
0.7842571646837887
],
[
-0.7042330473456339,
0.11233341023136972,
-0.08652179466661962
],
[
-1.316724996479173,
0.5263014562207198,
-0.6875508765750756
],
[
0.6736960453788362,
0.8881618940400001,
-0.04625345414348975
],
[
0.8222614653422686,
-0.12609977865565206,
-0.706505326390025
],
[
-0.38694050095122734,
-0.05638070696843429,
-0.6156531923078922
]
] |
[] | null | null | null | null | null | null | 4.714033
| 1.851338
| null |
CO_6872559314511438290254524
|
68725593145114382902545247705077120925642388420289901417169376126198227487176237032219022045590424201823188090791143990282042996324309323505463219563792
|
12243415763013506639284301143541096025004207214955297450005535726934824539432973576608667141173061614077473220204293325346157142626016899293644283219175235
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0860905,
-1.6786,
-4.98583
],
[
-0.0618974,
-1.12249,
-3.74081
],
[
0.133038,
-1.73967,
-2.57037
],
[
-0.112635,
-3.04659,
-2.76245
],
[
-0.278285,
-3.8522,
-3.87433
],
[
-0.0904709,
-3.03804,
-5.08597
],
[
-0.221616,
-3.95544,
-1.70754
],
[
-0.347017,
-5.2024,
-2.29529
],
[
-0.217087,
-5.22554,
-3.57422
],
[
-0.214186,
-3.62207,
-6.24464
],
[
-0.104815,
0.0178668,
-3.80121
],
[
-0.224032,
-3.6873,
-0.70504
],
[
-0.234174,
-6.19131,
-1.7094
],
[
-0.487479,
-4.57281,
-6.14452
],
[
-0.418539,
-3.12673,
-7.0914
],
[
-1.29173,
-0.0917884,
-6.96971
],
[
-1.78266,
1.02524,
-6.37176
],
[
-2.82073,
1.58746,
-7.12695
],
[
-3.58529,
0.956797,
-8.01133
],
[
-3.09858,
-0.221329,
-8.61225
],
[
-1.9072,
-0.851966,
-7.96604
],
[
-1.4176,
-1.88539,
-8.29889
],
[
-1.38183,
1.66529,
-5.40747
],
[
-3.89167,
-1.20416,
-9.47144
],
[
-0.697128,
-0.724526,
-6.36714
],
[
-3.21889,
2.45934,
-6.74657
],
[
-4.62823,
1.29892,
-8.14526
],
[
-4.00994,
-2.16003,
-8.97648
],
[
-3.2138,
-1.51796,
-10.2664
],
[
-4.91731,
-0.976192,
-9.83804
],
[
-5.43762,
3.95902,
-5.36973
],
[
-4.82305,
4.95044,
-6.03402
],
[
-4.56679,
5.07203,
-7.35655
],
[
-5.26449,
4.075,
-8.03861
],
[
-6.01989,
3.06309,
-7.46719
],
[
-5.89818,
2.90012,
-6.00551
],
[
-5.55546,
4.00119,
-9.39239
],
[
-6.56976,
3.09236,
-9.51986
],
[
-6.77551,
2.44125,
-8.43503
],
[
-6.42495,
1.88809,
-5.4088
],
[
-4.63403,
5.82492,
-5.37219
],
[
-5.4412,
4.69158,
-10.0861
],
[
-7.21158,
2.93609,
-10.3258
],
[
-7.05192,
1.34885,
-5.97379
],
[
-6.43651,
1.70983,
-4.46367
],
[
-2.64581,
3.83328,
-3.20931
],
[
-1.40487,
4.18589,
-3.65244
],
[
-0.382875,
3.5413,
-3.02986
],
[
-0.594239,
2.84105,
-1.80452
],
[
-1.86453,
2.56347,
-1.32109
],
[
-2.98974,
3.09806,
-2.14931
],
[
-4.18122,
2.73004,
-1.90185
],
[
-1.14055,
5.12431,
-4.42948
],
[
-2.08621,
1.6176,
-0.209052
],
[
-3.38353,
4.19024,
-3.85136
],
[
0.584905,
3.7834,
-3.27172
],
[
0.358339,
2.43792,
-1.31537
],
[
-2.49443,
0.602499,
-0.51756
],
[
-2.92155,
1.97919,
0.480777
],
[
-1.19047,
1.49435,
0.448562
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5759"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4466490223115479240231089
|
4466490223115479240231089185608309038572202877465902644029928384364005141551554311720641865993930395916235312723702778153265976038167192796019865368040232
| 2025-04-16T21:43:16
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.246688
|
[
[
-1.2307079599819561,
-0.8893804253596067,
0.02219869188416828
],
[
-4.3661148012312285,
0.04252982190564971,
-1.0891371699776895
],
[
-0.41842414130617506,
0.47096018682278273,
-1.2138046322815048
],
[
2.185954122756174,
-0.1688910427437184,
2.2621795445926365
],
[
1.3168334067389242,
2.4135506220784375,
0.27441281953438296
],
[
0.4906258079417018,
0.5455507819421932,
-1.934641795010676
],
[
-1.0175777257209306,
1.5281683670984654,
-1.9475599615626626
],
[
-0.8500101554282582,
-3.0175085155643395,
0.6953824337395229
],
[
0.8979578451111441,
0.4673826482509838,
-0.7673755190352878
],
[
1.7447330383884179,
0.20137205748837975,
-0.09226103381786313
],
[
1.3001338903268058,
-0.4256442646056238,
0.7991050338593518
],
[
0.7275672716545432,
-1.424046817222751,
0.5379317088868588
],
[
0.20027537930073375,
1.4603338993667674,
0.5851378723930448
],
[
0.9070382884679283,
0.7022079436934762,
1.0861363739877683
],
[
-1.7566755126026414,
-1.7292737353478567,
0.98026291431447
],
[
-0.9705883827342477,
-1.1752582803242677,
-0.29490842960195934
],
[
1.4484391256668347,
0.4697936924278568,
-0.1507769892623626
],
[
1.0441859398743345,
1.0903643741180762,
1.974701554194044
],
[
-0.006555178130237075,
1.0117495901566909,
-0.570827718105849
],
[
-0.46100378856720653,
1.751324382181308,
-0.5173597779964174
],
[
-0.430334092442473,
-0.34038479900355045,
-1.3660560010764877
],
[
-0.37991681704244823,
-0.12776756209166884,
0.05561966694497888
],
[
-0.26242654757522005,
-1.5549326920259112,
1.1541399617246786
],
[
1.694951047110537,
-1.388960920756781,
-1.4591587321510613
],
[
-0.32487042355103524,
-0.0878140449628573,
-0.2364618567237008
],
[
-0.3731095200121332,
0.3079206962594104,
-1.1784845696544717
],
[
-0.31770190353522815,
-1.122601248957777,
0.1903350257636008
],
[
0.13883017863774919,
0.5757582167193463,
1.1837099441744932
],
[
-0.5907795423105119,
-0.3827276782572847,
0.11017344421608116
],
[
-0.7873143340087804,
0.4031872961186236,
0.49960651385951466
],
[
-1.1264953454880504,
1.587061156605861,
0.25074859439479025
],
[
1.2755247613632192,
-2.0339022288391337,
-0.7222941966202311
],
[
-0.44763897174504375,
1.4653814810607961,
-0.14383309530476066
],
[
-1.0691680001314663,
-0.6027306893455153,
-1.261830377351412
],
[
0.7162665861780484,
-0.28061388639216783,
0.13119939727436178
],
[
1.1914591095415292,
-1.1700545878561963,
2.537155663836688
],
[
0.8707381970927417,
-0.03648751103224495,
1.5433067757701624
],
[
-0.7669288687651117,
0.3071431778764727,
2.6349287089013558
],
[
0.511254112167214,
0.027924358070890908,
-2.8769914732848574
],
[
-2.7028585776616354,
2.167060382686685,
-2.6220148787597592
],
[
-0.07686764421523055,
0.41071964096615665,
-0.5541195288729504
],
[
0.0680846786112044,
-0.08096902116214866,
0.2990540379348561
],
[
-0.09947465250172682,
-0.15723563889731698,
-0.43853250992591913
],
[
1.113082828151597,
-0.9442576988458073,
-0.21441858178791226
],
[
0.5598435905878286,
-0.3506135238316224,
1.363380435865821
],
[
0.46345386043759007,
-1.303516290431052,
0.3914213138072756
],
[
1.864248845148843,
-0.7657450287286254,
0.9560614079275489
],
[
-2.5765129245368668,
2.1488127677653157,
2.32530467064073
],
[
1.2507421759840303,
-0.42645604063064296,
-0.6979842799735584
],
[
-0.7547348827482647,
2.3364362361120126,
0.0763745943538808
],
[
0.030039659059161842,
-1.3960249332821877,
1.2401613346322855
],
[
-0.1649175899033071,
0.5848646785384709,
-0.5602078490605936
],
[
-0.32856851433167783,
0.26260911045264146,
-0.8574687812991603
],
[
-0.37617319395271004,
-1.8477878313081777,
-1.1355584432032746
],
[
-0.30943193528034607,
1.257090680795077,
-0.8395507335674349
],
[
1.080919672288527,
-1.8562568407999636,
-1.4921458059882426
],
[
-0.3851764492045512,
0.6075787961616017,
-0.26114253645872343
],
[
0.926396024449153,
1.0172915226351866,
0.1642111886507664
],
[
-0.4033416723285097,
-0.0653219515516976,
1.0828753933744435
],
[
0.11282212368232941,
-0.4689567652225753,
0.08970992358539123
]
] |
[] | null | null | null | null | null | null | 4.50011
| 1.795766
| null |
CO_3808284299344840879362895
|
3808284299344840879362895873459199116844364889059362728151022226527632156954878782689157063577113264834765005792840379567742100726305504607943132633868637
|
12734908734266237617147041359040655967513066306372351192350581613970377741455962476269534315418644420651712801960793137796732298108006362042037760396545267
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.05732,
-3.43303,
-6.76824
],
[
-3.30293,
-4.29831,
-5.98553
],
[
-3.78594,
-5.48896,
-5.55778
],
[
-5.0465,
-5.77885,
-6.09797
],
[
-5.94048,
-5.03731,
-6.85327
],
[
-5.35359,
-3.75152,
-7.18332
],
[
-5.69864,
-6.96751,
-5.82462
],
[
-6.83823,
-6.89235,
-6.63487
],
[
-7.11196,
-5.73026,
-7.13945
],
[
-5.95031,
-2.88203,
-8.12734
],
[
-2.4144,
-3.78397,
-5.71857
],
[
-5.21748,
-7.79954,
-5.63108
],
[
-7.36201,
-7.87441,
-6.88029
],
[
-6.61768,
-3.33003,
-8.80872
],
[
-5.25439,
-2.09941,
-8.51622
],
[
-3.26214,
-0.729056,
-6.4464
],
[
-2.44944,
-0.498091,
-5.41457
],
[
-1.85643,
0.726232,
-5.45531
],
[
-2.1429,
1.71616,
-6.32035
],
[
-3.01056,
1.46983,
-7.3343
],
[
-3.54379,
0.150183,
-7.45806
],
[
-4.16442,
-0.244081,
-8.46303
],
[
-2.0499,
-1.29079,
-4.58484
],
[
-3.41905,
2.54648,
-8.34029
],
[
-3.54829,
-1.73018,
-6.57053
],
[
-1.18528,
0.81891,
-4.66434
],
[
-1.65203,
2.71804,
-6.23331
],
[
-3.37162,
2.07245,
-9.38966
],
[
-2.69809,
3.39968,
-8.3227
],
[
-4.44517,
2.85026,
-8.28676
],
[
-0.862105,
4.84831,
-4.62857
],
[
-0.442539,
4.55389,
-5.82479
],
[
-0.860448,
4.97827,
-7.01348
],
[
-1.76092,
5.97245,
-6.83617
],
[
-2.38409,
6.42195,
-5.63371
],
[
-1.83655,
5.82293,
-4.48101
],
[
-2.47452,
6.65122,
-7.86957
],
[
-3.29976,
7.52034,
-7.21714
],
[
-3.32717,
7.40126,
-5.83763
],
[
-2.01444,
5.96735,
-3.10455
],
[
0.286418,
3.71724,
-5.78094
],
[
-2.2896,
6.63048,
-8.87204
],
[
-3.8734,
8.31433,
-7.6763
],
[
-2.68407,
6.68623,
-2.74419
],
[
-1.24389,
5.59595,
-2.60399
],
[
-0.29579,
2.86478,
-2.75394
],
[
0.322714,
1.74773,
-3.27594
],
[
0.830765,
0.842691,
-2.33341
],
[
0.428724,
0.889735,
-0.974677
],
[
-0.104277,
2.0134,
-0.486816
],
[
-0.345339,
3.1768,
-1.41517
],
[
-0.621124,
4.28248,
-0.965126
],
[
0.588433,
1.58274,
-4.45714
],
[
-0.471213,
2.33506,
0.943782
],
[
-0.523545,
3.56503,
-3.44753
],
[
1.32662,
0.0455031,
-2.55458
],
[
0.752222,
0.0039771,
-0.382859
],
[
-0.0709277,
3.236,
1.33077
],
[
-0.0622672,
1.45864,
1.43957
],
[
-1.56183,
2.47481,
1.0449
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11244"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4461274111018468018648405
|
4461274111018468018648405550284547673473307487976058185204193887710446578342409895518219914869076141427317669233903626102777185165412489965644867922144275
| 2025-04-16T18:07:18
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.397957
|
[
[
-0.0432752942158048,
1.38084749691698,
-1.5617842204422052
],
[
-0.12255346223866154,
-2.662568988727594,
-4.359393365126636
],
[
-0.06916748028560223,
1.1469111656044497,
2.3454256148506056
],
[
0.8288181178520382,
2.7463614466947104,
-1.2060207756313484
],
[
0.7098400259799806,
-0.806945263844579,
1.3639181507541884
],
[
-2.3251572326874683,
-1.4387776033177826,
0.07374759693958287
],
[
-2.6799926856748524,
-2.230558440028324,
-3.4364231048856304
],
[
2.4411735562631156,
1.5633323189514563,
1.762937289205887
],
[
-0.2333899436033828,
-0.6542645904209804,
0.7176542375028675
],
[
0.733629573379846,
1.527257720916553,
1.1995118236358693
],
[
0.5011416031375956,
0.453363033459922,
2.096138390757265
],
[
0.36602512635789325,
0.7841921185279377,
0.6203668704018865
],
[
-0.6133028578764801,
-0.8676723549469698,
-0.23704120115181274
],
[
0.8204488457992237,
0.1262866779434636,
1.5340268575354357
],
[
-0.3048310038564931,
-0.8998398472204299,
-0.8998702020931603
],
[
-0.9327055015666895,
-0.5672284974820997,
0.5080668505305204
],
[
-1.2268875824283136,
-0.7240851341113255,
0.8109911347385044
],
[
-1.00438202890398,
-1.3848977042212955,
1.6187559801468048
],
[
1.664032441029414,
1.9758507029474095,
-0.061906594728486884
],
[
-0.9881074807100874,
-0.9411311469545747,
0.9313091774210904
],
[
-2.3235614336639263,
-0.5095282208319704,
-0.7888971238011522
],
[
1.2117231552942764,
0.16050702689557772,
1.9947834707104086
],
[
0.9156503995025862,
1.1957087917237874,
-2.82160683978302
],
[
-0.5160545184690095,
2.3091775604000997,
-0.9531646857869892
],
[
0.05060807745718731,
-0.35031908156613734,
-0.1258977019314753
],
[
0.8317105035822078,
0.22047307797451307,
0.5521984990701541
],
[
-0.003978604495954747,
-0.10312417548600074,
-0.36140034467689497
],
[
2.2533549494488656,
-1.3172063380324694,
-1.0157390877155452
],
[
0.1377391377836103,
-0.08475730927890449,
0.03329786436983681
],
[
-0.24332899621739873,
-0.178072090821552,
-0.4616238952529851
],
[
0.4156128464502996,
-1.4821200251664253,
-2.339315612611012
],
[
0.7806969717535499,
-1.4593495342082237,
1.2917949731467218
],
[
1.3558264089663377,
-2.66081707893001,
-1.677566377856789
],
[
-0.6726162791917113,
4.492044158958551,
3.149647612970227
],
[
0.35012437673962366,
-2.135374231966522,
0.11970183876615853
],
[
-1.5634233835696478,
3.011723744104,
-0.11017127601088615
],
[
-0.18292019763763834,
-0.8144645994609419,
-0.5021563231688695
],
[
-1.6334390657275455,
0.3028163075892715,
-0.6835830610681713
],
[
0.29038295171889345,
1.6554420120467066,
-0.3886100189514002
],
[
-0.8397588812661579,
-0.886847961691812,
-1.1874652755722845
],
[
-0.5061805120108446,
0.5232746417684584,
0.29676137776163164
],
[
0.9301903835404551,
-0.3511824608747981,
0.9042933406910209
],
[
0.3420764326967126,
-0.09674401487910646,
0.30578891691165716
],
[
-0.29232132716325,
0.2862286705652166,
0.0009202253124640986
],
[
1.2827015205587673,
-0.5271253741948311,
1.15641657717946
],
[
-1.1332905005692735,
2.0615121537926417,
-2.7194583566347825
],
[
0.06234240397268785,
-0.18958656133027657,
1.3152332713049923
],
[
-0.3080720369820234,
0.2148170979027587,
1.5990036308200843
],
[
0.8962796542901912,
-0.21022093653033483,
-0.6402016115260181
],
[
-0.3945721495966928,
-0.3556888585521478,
-0.5971193743007787
],
[
1.5064602966858285,
3.7269365825572645,
-0.8318752871770301
],
[
-1.7354140924601804,
-3.279510094921334,
0.48229122717200773
],
[
0.12785429029947004,
-0.5356030565073971,
-0.41205395444317794
],
[
-1.7481761482381248,
2.0631990174343744,
3.528289958999037
],
[
1.2991235067059221,
-0.12949995804249756,
1.457168319782024
],
[
-0.2297729436970343,
-1.8060932454077576,
-0.042423189574158145
],
[
-0.26484583093183406,
0.4384934822324086,
-1.0871424211982623
],
[
0.6324481097485919,
-0.8798750137845969,
-0.045165015135584866
],
[
0.618853463175756,
0.02792761037868345,
-0.9349560985591303
],
[
0.7786241675871016,
-0.8736435920540814,
-1.2803945502312557
]
] |
[] | null | null | null | null | null | null | 5.52731
| 2.038326
| null |
CO_1784603844825187394486580
|
1784603844825187394486580817477041952737419426615060432997434233738649742709105523165707071360775514556187546408579891810259557462421626075175590439382491
|
3716956803013414136952174555481097533064823247900138527773485349546298455659237972230433181094232891057600228245465641989289970195848680061037755184199955
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.24542,
-3.29003,
-6.68935
],
[
-5.40251,
-4.11103,
-5.64206
],
[
-5.71707,
-5.44543,
-5.79183
],
[
-6.26903,
-5.75479,
-6.94488
],
[
-6.35793,
-4.84984,
-8.09601
],
[
-5.60112,
-3.63733,
-7.9869
],
[
-6.93825,
-6.84051,
-7.29981
],
[
-7.51542,
-6.57591,
-8.63547
],
[
-7.11117,
-5.39984,
-9.11157
],
[
-5.51734,
-2.8816,
-9.12649
],
[
-5.18007,
-3.68592,
-4.72512
],
[
-7.05881,
-7.79801,
-6.95207
],
[
-8.05965,
-7.28342,
-9.20167
],
[
-6.08976,
-3.1077,
-9.98093
],
[
-5.17662,
-1.89146,
-8.9146
],
[
-3.87115,
-0.527856,
-6.3699
],
[
-3.28228,
-0.302198,
-5.11399
],
[
-2.18907,
0.515892,
-5.30706
],
[
-1.60099,
0.665031,
-6.49055
],
[
-2.19112,
0.509696,
-7.68415
],
[
-3.44755,
-0.150227,
-7.65346
],
[
-4.18824,
-0.369512,
-8.67794
],
[
-3.69186,
-0.749377,
-3.99767
],
[
-1.70937,
0.895047,
-8.96809
],
[
-4.71243,
-1.11181,
-6.33797
],
[
-1.70015,
0.736393,
-4.45786
],
[
-0.62926,
1.15515,
-6.36504
],
[
-0.881608,
0.3398,
-9.21957
],
[
-1.4562,
1.96798,
-9.01392
],
[
-2.49822,
0.730355,
-9.68777
],
[
-0.547187,
4.46825,
-4.48438
],
[
-0.761365,
4.11438,
-5.83616
],
[
-1.47888,
4.69246,
-6.78155
],
[
-2.07352,
5.76805,
-6.44013
],
[
-1.83179,
6.34769,
-5.13241
],
[
-0.967675,
5.66742,
-4.18603
],
[
-2.82407,
6.80356,
-7.05025
],
[
-3.02388,
7.75622,
-6.06808
],
[
-2.52725,
7.46216,
-4.89097
],
[
-0.639733,
6.34724,
-3.04695
],
[
-0.202999,
3.19864,
-6.13575
],
[
-3.38267,
6.83208,
-7.93486
],
[
-3.71968,
8.57106,
-6.31171
],
[
-0.720889,
7.34713,
-3.03545
],
[
0.00278969,
5.902,
-2.4466
],
[
0.354894,
2.87933,
-2.24125
],
[
0.246165,
1.56744,
-2.47013
],
[
0.74619,
0.831108,
-1.4054
],
[
0.856798,
1.36149,
-0.0828309
],
[
1.05085,
2.70007,
0.0450575
],
[
0.95056,
3.49009,
-1.17004
],
[
1.39131,
4.71578,
-1.28897
],
[
-0.264735,
1.0861,
-3.47124
],
[
1.29676,
3.46731,
1.23846
],
[
-0.073946,
3.43444,
-3.14826
],
[
0.398837,
-0.0863655,
-1.45385
],
[
0.98642,
0.657974,
0.785082
],
[
1.71458,
4.47944,
1.03602
],
[
1.66749,
2.9648,
2.16384
],
[
0.322757,
3.8881,
1.76785
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12089"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4466453731452770649692570
|
4466453731452770649692570027189263398312927850988631062136478830997943482363936268759914637337861196740310895724730859202387218460221086302148394952927405
| 2025-04-16T18:04:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.985963
|
[
[
0.5074901079486425,
1.2428325634325619,
-2.464117503636919
],
[
-2.2951622820194277,
-1.0276555434674284,
0.7734768484541011
],
[
0.414029623016889,
-0.32493546970688614,
0.6724731776488394
],
[
2.5825752262621693,
1.837063888413561,
0.35742992732375667
],
[
-1.2748699633943201,
-2.1990067180302524,
1.4316095169430145
],
[
0.5347748021228957,
-0.6632973332634738,
1.2946873588768912
],
[
-0.586109228320418,
0.26388618331251396,
0.17927197557648145
],
[
1.882375040579291,
1.3313213538521125,
-1.7766880465527652
],
[
-1.7483973051680182,
-0.47302431816845103,
-0.5209546622097767
],
[
1.6322205344079388,
2.231282620563464,
0.771789984812368
],
[
0.2648983014975538,
-0.1056501345382103,
-0.1622441928978355
],
[
0.4211287604664551,
0.17937084573337478,
0.10773681521790683
],
[
-0.8909502059208082,
-0.5359976698528924,
-0.24423053593749208
],
[
-0.8533535278389938,
-0.3332999717082715,
-0.1919282229409086
],
[
-0.38627876472570427,
-1.1980981538487099,
0.00198098067643885
],
[
-1.699512950840879,
-0.8869737175931238,
0.04025684903559621
],
[
3.36331122570923,
1.262697659429424,
0.020834587267767317
],
[
-1.6662396739179541,
-0.6227692417579795,
0.1235816251421446
],
[
0.9754755172438445,
0.7776744937116785,
1.7814754436233908
],
[
1.1729946741006565,
0.2614703690842119,
1.086912591447589
],
[
2.485513352501472,
2.5897996859720083,
2.3349792022209526
],
[
-2.946716615946621,
-3.03872223519251,
-3.7223443239541916
],
[
-0.7923358972404692,
-0.11097524649720314,
1.941658107021792
],
[
-2.2896723864656128,
1.0169446098039818,
-1.3441874834794185
],
[
0.7639454184167508,
0.4768446957220932,
-1.2731917725733672
],
[
0.13987612082383152,
0.11326790667042749,
-0.9461743922382135
],
[
-1.2121134322293816,
-0.940276874107733,
-0.4216760154576806
],
[
-0.7430612659782251,
0.051715596670808474,
0.10502525780100276
],
[
1.358987652140691,
0.46668014976779426,
0.21312763241479157
],
[
0.9226363566409717,
-1.5446857542742014,
-0.06703353273265403
],
[
0.3928870205191157,
0.02576599652744668,
-1.873984086474526
],
[
-0.4372706145024119,
0.650218719527055,
-2.1473687431054262
],
[
-3.1372194607923176,
-2.457291993682966,
-0.42085339840668623
],
[
0.6596981126397247,
-0.020661651221411753,
2.1165542108736646
],
[
-1.547643186160222,
-1.6873233012344226,
0.4417327807937829
],
[
2.3797786579606552,
2.1017453693916117,
-2.6643772718602485
],
[
0.9294228389014145,
2.4706568105051283,
1.961184963008229
],
[
0.3032247974480151,
-1.442476561380503,
-1.441440159297279
],
[
1.3173451031649512,
2.012705854852524,
-0.7044021673508462
],
[
-0.9315867076860542,
-0.8743764454100015,
2.3175728509152544
],
[
0.6675209969833916,
-0.14628316717514417,
2.087946911530443
],
[
-0.0061728368261455445,
-0.1453070411963418,
0.00768932290365319
],
[
-0.15840950518990607,
-0.10307430676651505,
0.35425914404654524
],
[
-0.37777636487391497,
-0.12477196979421588,
-0.3462944590831233
],
[
-0.3434293927384111,
-0.3040860085514809,
0.26345427683766404
],
[
2.391604049094347,
1.4158856928686594,
-1.1926472859884054
],
[
-1.523459025414861,
-0.7582820664473333,
2.066945676011386
],
[
0.2702993006383727,
-1.8745825111083543,
-1.4411149285180247
],
[
1.135818627826678,
3.9693809510550913,
1.669808539668973
],
[
-0.5842532446734725,
-0.7313269394627245,
-0.6938733629237822
],
[
-1.3715112053471823,
-0.007674102103184081,
-0.5915427505391623
],
[
1.7859029186316413,
0.3863832722161047,
-0.5714998617163081
],
[
-0.3836864585945268,
-0.026425477819566903,
0.047216570891121926
],
[
1.129327021472759,
-3.2645321334340682,
0.2794048951754193
],
[
-1.078278798360981,
-0.6142568681622931,
0.6996494615633412
],
[
1.1786797081220244,
1.0822075861743745,
-0.46272534349206007
],
[
-1.5008533180514816,
-1.6433347542376608,
-0.10676199016222152
],
[
-1.1408922279830473,
0.25461970794999617,
-0.11919014234013153
],
[
0.30403180342160513,
0.6473219973864954,
0.51535635639621
],
[
-0.36055908106122353,
1.1116908404163879,
-0.154240046599864
]
] |
[] | null | null | null | null | null | null | 5.636738
| 2.018867
| null |
CO_8862498908717259384223512
|
8862498908717259384223512617551012500439683747093306161324330954839839444696824160064682418075463454761590326781595895419897987070466846110981378225209968
|
7252694329578078613132644054815216820356040955690996983508362494165756789798874047325874730665574585703317061837557843319059636669022571330739115695709717
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.67357,
-3.46409,
-6.97703
],
[
-5.48343,
-3.79631,
-5.72092
],
[
-6.26326,
-4.68515,
-5.05875
],
[
-7.29022,
-5.1776,
-5.77384
],
[
-7.5801,
-4.77262,
-7.10776
],
[
-6.64895,
-3.98702,
-7.80332
],
[
-8.21047,
-6.09151,
-5.36197
],
[
-9.13374,
-6.16442,
-6.36642
],
[
-8.73042,
-5.45866,
-7.43696
],
[
-6.57736,
-3.86162,
-9.14799
],
[
-4.7633,
-3.23881,
-5.12083
],
[
-8.37536,
-6.45676,
-4.43054
],
[
-10.0025,
-6.75659,
-6.25249
],
[
-7.2369,
-4.24949,
-9.7801
],
[
-5.98936,
-3.03447,
-9.44853
],
[
-3.86625,
-1.19334,
-7.81915
],
[
-3.10795,
-0.522012,
-6.99306
],
[
-2.08742,
0.304721,
-7.56897
],
[
-1.935,
0.359611,
-8.9436
],
[
-2.70764,
-0.378525,
-9.80878
],
[
-3.74428,
-1.24259,
-9.22777
],
[
-4.47115,
-2.00597,
-9.73731
],
[
-3.0617,
-0.697981,
-5.78591
],
[
-2.21834,
-0.293253,
-11.2101
],
[
-4.56293,
-1.88631,
-7.32928
],
[
-1.57167,
0.811871,
-6.82231
],
[
-1.04853,
1.0374,
-9.17544
],
[
-2.64441,
-1.0241,
-11.9054
],
[
-1.19151,
-0.544269,
-11.3229
],
[
-2.52578,
0.767824,
-11.5623
],
[
0.9046,
5.04276,
-3.34164
],
[
1.50068,
5.44652,
-4.52138
],
[
2.60564,
6.28381,
-4.78833
],
[
2.9749,
6.75563,
-3.63817
],
[
2.48689,
6.44941,
-2.35681
],
[
1.46161,
5.46292,
-2.1938
],
[
3.99949,
7.57853,
-3.37657
],
[
3.95042,
7.89173,
-1.95992
],
[
3.09357,
7.08014,
-1.32437
],
[
1.2313,
5.02451,
-0.995634
],
[
0.974305,
5.19386,
-5.53359
],
[
4.47344,
8.16483,
-4.05966
],
[
4.67528,
8.60999,
-1.5879
],
[
1.74643,
5.47982,
-0.233034
],
[
0.336163,
4.60288,
-0.800254
],
[
-1.52361,
3.31426,
-3.29372
],
[
-1.55343,
2.43306,
-4.40229
],
[
-2.56981,
1.4808,
-4.17064
],
[
-3.43131,
1.4132,
-3.12947
],
[
-3.46184,
2.44809,
-2.20565
],
[
-2.3818,
3.40218,
-2.18531
],
[
-2.39876,
4.23891,
-1.26757
],
[
-0.783793,
2.44483,
-5.36055
],
[
-4.46775,
2.66586,
-1.11271
],
[
-0.676388,
3.99376,
-3.41869
],
[
-2.75697,
0.597628,
-4.74202
],
[
-3.98917,
0.546454,
-3.04873
],
[
-3.83329,
2.40635,
-0.212293
],
[
-5.28129,
1.90971,
-1.27293
],
[
-4.81871,
3.65742,
-0.986377
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_14811"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4466016811814644764323566
|
4466016811814644764323566806937834409681679536347594150271106577149031917826066731720936101612490950257169034418697285466015061538041812328896915672317941
| 2025-04-16T17:36:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.805515
|
[
[
-0.9139591994504629,
0.2420688353580475,
2.1066845408258894
],
[
0.40473452734579674,
-1.9447152763467839,
-4.369540565439376
],
[
-1.8394228956657535,
0.0870170127331644,
-0.4240861923524755
],
[
1.6992614390382557,
-0.516670288744398,
1.7950787630170066
],
[
1.6577576551949982,
0.8010607549452685,
-0.5979866563787904
],
[
-0.9714686740434296,
0.7698169180848912,
2.4851274119767566
],
[
-0.4168266077184771,
0.2832447865758168,
-1.062567983517796
],
[
-1.2169181749415674,
-0.6055970566133446,
1.173324241290301
],
[
0.7142848466297915,
0.6502707564517357,
-0.5555505443016698
],
[
-0.4274365030198354,
-0.28871907105222766,
-1.6386947951202973
],
[
0.1029381434802672,
0.16666429600842297,
0.30295160359344137
],
[
0.304971503553131,
-0.18449171276299586,
-0.7157071892377309
],
[
0.07587373895382896,
0.2636923457680783,
0.7787716055403636
],
[
0.5851942457281155,
0.1631275196942906,
0.9812342702418433
],
[
0.23450917112505712,
-0.41410551019871494,
-0.4506831318388654
],
[
1.725947708578681,
0.9710697242875442,
0.9856877637124342
],
[
-0.792756529048305,
-0.11050257776468667,
-2.0633377825668564
],
[
-0.7798947358313889,
1.5215163135601146,
0.3581350276531802
],
[
0.22221718223339493,
-1.3358442298889444,
-0.18122379389304713
],
[
-0.97734017371157,
-0.8243646243814474,
1.7359518073485478
],
[
0.6119932619386821,
-1.5145390292425087,
-1.259957048062906
],
[
0.3210990474348006,
1.6588937947171938,
0.19028255519788106
],
[
-0.05172773861990064,
-0.40258410143336637,
2.0937490286323426
],
[
0.01345605489676968,
1.5609516296473138,
0.30402486516498106
],
[
-0.5278061906260704,
0.8734354443553586,
0.02950948952487319
],
[
0.24093182855377396,
-1.2757762731658429,
-0.7240330971866448
],
[
0.06987214697398685,
-0.2034869248356117,
-0.28024876063732485
],
[
-0.32189434510033754,
-0.40885585178050915,
-0.9965461353291427
],
[
-0.04258220574316163,
0.36269736502456174,
-0.18619592204628915
],
[
0.4282586864297906,
-0.5586033772162717,
0.24406401777851383
],
[
1.8561917946441127,
2.282352525727193,
-2.353309208939733
],
[
-0.87938499941052,
-4.8151500971218715,
2.2705965171597415
],
[
0.5193501903654547,
2.8596631773661807,
0.5986501271684694
],
[
-0.2164623320047472,
-1.0581535177407155,
-1.2244765382514409
],
[
1.3628210389255033,
0.8368795047671584,
-0.6085241336266346
],
[
-2.6796587820748177,
-2.6616540061352914,
-0.8219102161006738
],
[
-0.16723713582094982,
-0.47466348129589336,
1.1484289092409703
],
[
0.7434732249652808,
1.569021689383214,
-1.5615066901772414
],
[
-0.37417280783977563,
0.23392202115824307,
0.9152254312843603
],
[
0.10814400415353342,
0.33162004632316255,
2.2580773003636403
],
[
-0.036376152013428226,
1.4860488129798193,
-0.46535754459882617
],
[
-0.2804699175672178,
-0.02216061820094356,
0.12211418386614852
],
[
-0.07090464628785997,
-0.7272680593376291,
0.11990218092617928
],
[
0.3429185635944621,
0.8188270283133415,
-0.035195694377046276
],
[
-0.10420480895520352,
-0.6121060086088237,
-0.9652372523129145
],
[
1.050798965719175,
1.6873666653383232,
0.8180811657262513
],
[
-0.5317436512602443,
-2.014900078509894,
0.5866816344919058
],
[
-0.18917980603568899,
0.3375656986089729,
0.3808131530700735
],
[
0.26964450266947376,
0.2365221328281226,
-4.326653466681688
],
[
0.9578003084939627,
1.2917169177597008,
2.7592362491427966
],
[
-0.48598151241394827,
0.15689696524585334,
2.371062473076636
],
[
-0.053891173763501235,
-1.152197249869932,
-2.3436737050530216
],
[
-0.012368873447877907,
0.0023010641365602985,
-0.42482121391359057
],
[
-2.551973178139521,
1.3834580159717957,
-2.8447762804971064
],
[
-0.6168283595235982,
-0.28624601620677687,
0.5546919350444381
],
[
-0.12851732744811012,
0.44539704757338305,
1.1251900859606427
],
[
-0.3154677849022696,
-0.8738777582151447,
0.0924860935171072
],
[
2.886639986402739,
-0.20558184469504936,
1.0124694342814407
],
[
-0.28871907105222766,
-0.2368790194032245,
0.5399004392039459
],
[
-0.24751146403861093,
-0.6053412084003311,
0.2436251730470398
]
] |
[] | null | null | null | null | null | null | 5.395794
| 1.806593
| null |
CO_2455554881084328933506635
|
2455554881084328933506635627820194700025062258818023569622250798593641443001332473812877603147381515927524364452180143714724453627036771614956609264821228
|
3450739396484937414474331237349127893160208341195892926919944512775373316537018494506635583496918169098703066251272122637171542326575326711973751275794554
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.26003,
-3.17164,
-6.74824
],
[
-5.73521,
-2.86831,
-5.38305
],
[
-6.90491,
-3.23259,
-4.94246
],
[
-7.74688,
-3.80905,
-5.90638
],
[
-7.37345,
-4.25957,
-7.17017
],
[
-6.05343,
-3.83391,
-7.64174
],
[
-8.99695,
-4.35851,
-5.67672
],
[
-9.33347,
-4.9668,
-6.91608
],
[
-8.3696,
-4.98223,
-7.77819
],
[
-5.58015,
-3.96834,
-8.87298
],
[
-4.99024,
-2.36659,
-4.78633
],
[
-9.57339,
-4.18552,
-4.83884
],
[
-10.2842,
-5.44366,
-7.18928
],
[
-6.20711,
-4.23096,
-9.66032
],
[
-4.78466,
-3.35381,
-9.09618
],
[
-3.19076,
-1.68703,
-7.78454
],
[
-2.7235,
-0.785761,
-6.81018
],
[
-1.81163,
0.170748,
-7.21378
],
[
-1.62316,
0.457077,
-8.55941
],
[
-1.96468,
-0.453675,
-9.54615
],
[
-2.8109,
-1.61839,
-9.09615
],
[
-3.15232,
-2.60484,
-9.81999
],
[
-3.24514,
-0.761924,
-5.71305
],
[
-1.59726,
-0.331172,
-10.9697
],
[
-3.67244,
-2.56323,
-7.42705
],
[
-1.75128,
1.0017,
-6.49024
],
[
-1.09655,
1.40259,
-8.71635
],
[
-1.0707,
0.655627,
-10.9447
],
[
-2.49213,
-0.361999,
-11.5992
],
[
-0.930946,
-1.0712,
-11.3908
],
[
0.25442,
4.8444,
-3.22387
],
[
0.590262,
4.96668,
-4.60486
],
[
1.17136,
5.85289,
-5.33778
],
[
1.33279,
6.99728,
-4.54724
],
[
0.995095,
7.08744,
-3.19116
],
[
0.616901,
5.96269,
-2.48793
],
[
1.80697,
8.24561,
-4.91149
],
[
1.77069,
8.9813,
-3.70973
],
[
1.31326,
8.32601,
-2.70074
],
[
0.29605,
5.92489,
-1.21262
],
[
0.445211,
3.90288,
-4.99649
],
[
2.32083,
8.47331,
-5.76072
],
[
2.05135,
10.0547,
-3.72444
],
[
0.428124,
6.71292,
-0.61148
],
[
-0.0482203,
5.1254,
-0.680121
],
[
-1.18075,
2.52874,
-3.00107
],
[
-1.54813,
1.68205,
-3.98682
],
[
-2.01437,
0.42444,
-3.54691
],
[
-2.17927,
0.119075,
-2.12794
],
[
-1.80018,
1.00025,
-1.2344
],
[
-1.27136,
2.32496,
-1.63771
],
[
-1.00518,
3.17688,
-0.720604
],
[
-1.44087,
1.99851,
-5.17942
],
[
-1.76752,
0.684852,
0.297041
],
[
-0.625148,
3.41817,
-3.26185
],
[
-2.34927,
-0.179607,
-4.369
],
[
-2.58478,
-0.839876,
-1.91589
],
[
-0.781039,
0.722155,
0.557139
],
[
-2.21662,
-0.287962,
0.433952
],
[
-2.23584,
1.55904,
0.783414
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_14246"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4461864515652349401236107
|
4461864515652349401236107370949923288154715294345010086007641613994281894526258545833465314935570325255788782994303397261396827826808269007544905158004884
| 2025-04-16T17:54:59
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.21338
|
[
[
-0.07718420217370488,
-0.9961515219836474,
-0.7162405677157081
],
[
0.1742538814731048,
-2.0236552910874237,
1.3172410293155898
],
[
-0.11000605877502488,
-1.4151615123335193,
0.7070733961511226
],
[
-0.9335250831304106,
3.761033777454301,
-1.6912824439205467
],
[
1.0721774689421675,
1.1114436650241546,
-0.27162017124318477
],
[
-0.6571960038446605,
0.33803056180278723,
1.7415544495725046
],
[
0.30412460260395247,
1.0264803762517223,
2.2303416195088213
],
[
-0.7118217655282376,
-0.6352494308605703,
-1.0933998613911178
],
[
-0.12174515534195449,
0.3211610581033785,
1.2610584963019813
],
[
0.3469332123335791,
-3.1080397552776082,
-1.8220945997470763
],
[
-0.23476675390222662,
0.17007748462643865,
-0.6775771326779393
],
[
0.9107112280683086,
-0.6349545549540462,
-1.6614956409512291
],
[
-0.31991997744974354,
-1.2805072969013973,
0.4781629644806713
],
[
0.13195263175911512,
2.7020780237914246,
0.9718329325161947
],
[
0.3471647766484082,
0.4950619557707324,
-0.5824536343615979
],
[
-0.4895026776506764,
0.02385303244797591,
2.8588782870855796
],
[
1.3073626864470347,
-1.3926381967675514,
-2.0130917953772394
],
[
-0.7075894289875398,
0.07527965073039082,
1.1747899480021413
],
[
2.0784111450827023,
-2.071282086401445,
-1.6033010135166332
],
[
-2.762479884114561,
2.413351147200495,
1.0021617867842696
],
[
0.32985599457648646,
-0.5175852713367006,
-1.5869961104500103
],
[
-0.8531106888571506,
1.3042794986597026,
0.6075441048784812
],
[
0.4888695617337277,
0.20902495454475645,
0.06350889836761381
],
[
1.7409733705802364,
-0.7547739104417753,
0.842464801349555
],
[
-0.21501744006277945,
-0.7581216192629011,
-0.15949187322326486
],
[
0.10481884466643593,
0.37311342278148424,
-0.5247707033530288
],
[
-0.3389824038834053,
0.9145576240842911,
0.049423803779662115
],
[
-1.3026099806595297,
-0.1212208833257963,
-0.5650212645935595
],
[
-0.3119370795626833,
0.31622795764364703,
-0.20647861436371365
],
[
0.830695783550934,
0.1658399443932727,
-0.18359320853017558
],
[
-0.6425736280093804,
-2.4408873531773714,
-0.5058379355900299
],
[
-0.08588737782655394,
2.799777349879461,
0.3884677846906063
],
[
1.2274469793686316,
-3.377434914349653,
2.5149749246915345
],
[
-2.4391311069693975,
1.7566755126026414,
-0.6899402386999984
],
[
1.0882785607204575,
1.6392108279567144,
-0.30145077195744185
],
[
0.6724948597007898,
0.21071095090441155,
-1.5993115159577787
],
[
1.6188036806610953,
1.0763490957374047,
0.19863838437848635
],
[
-1.4019701519269587,
0.5906711320507604,
-0.8476815030487962
],
[
-0.49286773211336243,
-0.7470594363578598,
0.9199000816848443
],
[
0.18312270800285413,
0.6155014179442401,
2.257496221371373
],
[
0.009987230133449524,
-0.86403410662971,
-0.16288077794309622
],
[
-0.11997893539008331,
-0.6259695126258433,
-0.6229426981735818
],
[
0.819885112448516,
-0.3307640389121649,
0.7976479999682918
],
[
-0.04839303902994501,
-1.3704834760847382,
0.1653369207880258
],
[
-0.2999798615531337,
1.2200880909367007,
-2.4316204441738143
],
[
-0.19614885117355332,
0.5243760900075334,
-0.8491602189918066
],
[
0.822664751508544,
2.8048726320877804,
-0.2132182633919438
],
[
-1.694899010185856,
0.7383215694218902,
1.3682632339650278
],
[
0.16966639292146105,
0.8238485915450302,
1.196771212269352
],
[
-1.2802948127922844,
0.16243109218564705,
2.811763188197585
],
[
1.3702579827444552,
-1.1992429661916857,
-1.6362794145330344
],
[
-0.06455527419473513,
0.9481561317864707,
0.22183297627283569
],
[
-0.0537714888367356,
-2.262747614353734,
-0.17105968157978707
],
[
3.431371186781211,
-0.3939091124480527,
1.2421083828974222
],
[
-0.9793652773637278,
-0.29127798682340167,
1.1762166270204706
],
[
0.31510829648093364,
-1.369447074001514,
-0.556352780223831
],
[
1.0414193100454765,
0.09772014085790882,
-2.14546939535458
],
[
-0.1828794353799718,
-0.38591624081709536,
-2.395675938450613
],
[
-2.4468152261805827,
0.3856833755791491,
-0.5728961858619072
],
[
-0.3619055364873368,
-0.7467558876305557,
0.4952354121863349
]
] |
[] | null | null | null | null | null | null | 4.386205
| 1.960141
| null |
CO_4628770187081257371491771
|
4628770187081257371491771277561726743660782186003505558130057927983361847313409426113983366056748374023322903288245198950703886197764275939574831487082985
|
11448066926155536258062502198987508831332428698629259510650381141494881124571066852653790073466661050986166099247001703441091972508384994300336280423798006
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.78472,
-1.20619,
-6.33466
],
[
-0.282315,
-1.60933,
-7.52929
],
[
0.360788,
-0.942302,
-8.49408
],
[
0.5201,
0.263348,
-8.02286
],
[
-0.118803,
0.906979,
-6.92866
],
[
-0.809884,
0.0879533,
-6.03863
],
[
0.977401,
1.35529,
-8.78175
],
[
0.842358,
2.52482,
-8.01208
],
[
0.119941,
2.27401,
-6.95569
],
[
-1.45827,
0.486937,
-4.88133
],
[
-0.266545,
-2.70926,
-7.54919
],
[
1.41768,
1.40182,
-9.65128
],
[
1.1708,
3.54274,
-8.38117
],
[
-1.33174,
1.40285,
-4.63296
],
[
-1.89109,
-0.206024,
-4.24259
],
[
-0.552423,
-3.36048,
-3.80046
],
[
0.323795,
-4.39235,
-3.58052
],
[
0.126164,
-5.25334,
-2.50154
],
[
-0.841382,
-5.07638,
-1.49725
],
[
-1.61017,
-4.02042,
-1.62344
],
[
-1.42994,
-3.03808,
-2.70838
],
[
-2.06412,
-2.01237,
-2.81742
],
[
1.18561,
-4.68766,
-4.40393
],
[
-2.61954,
-3.60746,
-0.527435
],
[
-0.306777,
-2.55374,
-4.40934
],
[
0.734883,
-6.06449,
-2.41401
],
[
-0.862167,
-5.95398,
-0.81819
],
[
-2.00564,
-2.87703,
0.0945872
],
[
-2.67026,
-4.49499,
0.145225
],
[
-3.65491,
-3.30184,
-0.788752
],
[
-3.85857,
3.11059,
-6.53562
],
[
-4.06929,
1.92045,
-7.25431
],
[
-4.5508,
1.84403,
-8.51465
],
[
-4.63053,
2.98595,
-9.08301
],
[
-4.48964,
4.24101,
-8.50601
],
[
-4.19378,
4.28348,
-7.09701
],
[
-5.31513,
3.21213,
-10.28
],
[
-5.14348,
4.56462,
-10.5222
],
[
-4.68004,
5.24933,
-9.49979
],
[
-4.14419,
5.35351,
-6.30317
],
[
-3.83793,
1.07753,
-6.63179
],
[
-5.48509,
2.51346,
-10.9678
],
[
-5.61431,
5.01492,
-11.4394
],
[
-4.22737,
6.34432,
-6.61575
],
[
-4.03581,
5.09487,
-5.2014
],
[
-4.07668,
2.94109,
-3.3707
],
[
-4.47113,
1.64361,
-2.96832
],
[
-5.01521,
1.7331,
-1.69444
],
[
-5.64972,
2.88162,
-1.21574
],
[
-5.48924,
4.11747,
-1.80541
],
[
-4.65436,
4.17066,
-2.94145
],
[
-4.36148,
5.1673,
-3.60505
],
[
-4.24175,
0.716495,
-3.67906
],
[
-5.96497,
5.43009,
-1.10252
],
[
-3.61677,
3.00617,
-4.35085
],
[
-5.286,
0.990052,
-1.07922
],
[
-6.19783,
2.7686,
-0.177304
],
[
-5.88027,
5.44711,
0.0871814
],
[
-6.89311,
5.77475,
-1.39512
],
[
-5.28262,
6.24886,
-1.48968
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_829"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4461322476050134056287990
|
4461322476050134056287990608342921938557820279165115518925546097793457883296457059593686656488615218646709292914265535120818482645888462364505263457877
| 2025-04-16T21:28:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.315842
|
[
[
-0.1088222187385387,
-0.748182566648885,
-0.5619294039854471
],
[
-0.48722172578550516,
-1.392035435723333,
-1.9741334844329461
],
[
0.12310418635819906,
3.2241037793675456,
0.203217633750389
],
[
0.6172316456898738,
-3.357110158851445,
-0.7877696570997367
],
[
-0.7612004706398432,
1.5543429402128635,
1.655259882810324
],
[
0.6751574156802861,
-1.3439056168040646,
0.5106730331749461
],
[
-0.6846584908449062,
0.25622287887120115,
1.8315306287558453
],
[
0.9668200421052862,
-0.45302912985988747,
-1.379238688662268
],
[
-0.8269924890778233,
0.08165460764481704,
0.6297898901794856
],
[
0.11234641946253991,
3.971887396260546,
0.5243023710309024
],
[
0.1691425545463419,
-0.6586573741461104,
0.7843569021227601
],
[
0.027968979733804616,
0.35859035074413653,
-0.1420252458131449
],
[
-0.06485535379372721,
0.007683902390665616,
-0.019178208591076357
],
[
0.6054799735328129,
-0.5130710681206488,
-0.6569575012732072
],
[
-0.6198248191031293,
-1.0420871172455457,
-0.748100174851474
],
[
0.5396229089389821,
-1.2095853049719771,
-1.821925479741864
],
[
-2.3118921533042767,
1.3835100528964763,
1.1135468240633333
],
[
1.306365312057321,
0.5828395748863133,
-0.33117209512986945
],
[
-1.8771496660592695,
-1.0472908097136169,
0.004530508119118377
],
[
2.028052411222944,
-0.38430179522887625,
-2.593945294304905
],
[
-2.044105802486943,
0.3993478383592651,
-0.7917201269650808
],
[
1.1371889335099368,
-0.22615984656003688,
0.04729636084229902
],
[
1.240577630029731,
0.036228323783231105,
0.6311775415043045
],
[
-2.4123320907588304,
-1.7783445553217676,
-1.2499009123683587
],
[
0.19569743085194813,
0.04143730667197816,
0.8791464968390666
],
[
0.29369336741066476,
0.265058315040947,
1.7603614614341918
],
[
0.43070702373601805,
0.15715107889471083,
0.2232110874947965
],
[
1.4525760611789513,
1.4277197568231312,
0.05811743932965305
],
[
1.205921038192377,
-0.7238379587190921,
1.6706021027703537
],
[
-0.9426315449495352,
1.178592979914223,
0.5768466557272512
],
[
-0.315133881302235,
-1.198982781568282,
-0.45350613500279396
],
[
4.161774470830853,
5.745180033477894,
0.41105658005346424
],
[
-1.3071935664418226,
-0.5904976756351581,
1.1246133433787646
],
[
-0.8544072755637783,
0.9792698763351464,
0.6683362421367228
],
[
1.7453965091780972,
-0.3506386750118847,
-1.4903722141387084
],
[
-0.2939717649577065,
-0.01444310862975498,
0.5567864212628368
],
[
-0.9570631187276526,
-1.2131845255957263,
0.587869810938782
],
[
1.8244536069992685,
2.244226805577791,
-0.16765039573112245
],
[
-1.1581554777458736,
-0.9949720183575512,
0.2768229964291779
],
[
-0.56140036191786,
-2.569821843305005,
-1.8365652012187046
],
[
-2.021396021274203,
-3.2826539924541267,
-0.8868002611775214
],
[
-0.012716219920121657,
-0.47957663426783065,
-0.3928172043118357
],
[
-1.0892195617751006,
-0.5418821787522029,
0.06798710937742806
],
[
1.0384618781594561,
2.051443008866924,
1.2553821351013936
],
[
-0.13729639028278523,
0.2539189440309626,
0.10854121934526283
],
[
-0.7705064073369106,
0.533911856455274,
1.1414082608194647
],
[
0.6589349044110742,
1.6811222343766379,
-0.6585576367071391
],
[
-0.8657469887337834,
-0.743269413676948,
-0.8909892336143188
],
[
-0.21866436120081933,
0.20419506065230839,
0.9414260228610988
],
[
0.5254255013219278,
0.429606009137982,
2.514697394426571
],
[
-0.018454244876455955,
-1.436487978631831,
-0.6530157042286433
],
[
0.06732320494670999,
0.7382782053179896,
-0.8337616256967059
],
[
-0.7184261185522981,
-0.4447639316564344,
0.37190356428265764
],
[
1.3927292613857425,
-0.06857122385696907,
-0.29103731604675337
],
[
-0.09306543794521913,
-0.3316165771948505,
0.3224307590655879
],
[
0.38828825730045785,
-0.3416358534010826,
-0.27384605069640217
],
[
0.7628960071023564,
-0.2188759780278542,
-0.6188317811238057
],
[
-1.4018487324360374,
0.021767262414461277,
-0.544813592175883
],
[
0.5154170661416709,
0.33244483157935184,
-0.1555331641781797
],
[
-0.2723929195746933,
-0.44226182286137017,
-0.24712031982142763
]
] |
[] | null | null | null | null | null | null | 7.106084
| 1.782871
| null |
CO_9779232842084104862797411
|
9779232842084104862797411862014320108029557054158370659765392017461845232258152032339319010033628403609237712948588233958370078498360414019175431802076987
|
5092125744121226415085527599256676025463989427347847838931376299068568810430568209838463296091544172235033320567276429639120269358654620766039786476175919
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.37977,
-2.07745,
-7.20692
],
[
-6.66527,
-2.21539,
-5.86345
],
[
-6.87081,
-3.43537,
-5.25037
],
[
-6.55112,
-4.39639,
-6.06952
],
[
-6.08799,
-4.45073,
-7.40715
],
[
-6.18351,
-3.1814,
-8.00943
],
[
-6.55399,
-5.77204,
-5.77039
],
[
-6.09986,
-6.46218,
-6.81807
],
[
-5.75313,
-5.7055,
-7.86463
],
[
-5.98708,
-3.28292,
-9.34866
],
[
-6.87448,
-1.21533,
-5.45842
],
[
-6.81255,
-6.2164,
-4.88733
],
[
-5.95652,
-7.53888,
-6.77513
],
[
-5.84898,
-4.23172,
-9.62328
],
[
-5.49931,
-2.41112,
-9.70074
],
[
-4.78325,
0.0160311,
-7.92895
],
[
-4.18828,
0.57406,
-6.87404
],
[
-3.00808,
1.18973,
-7.13641
],
[
-2.4338,
1.34816,
-8.36878
],
[
-3.05242,
0.734029,
-9.40352
],
[
-4.20667,
-0.0827705,
-9.18366
],
[
-4.90838,
-0.644618,
-10.0613
],
[
-4.88937,
0.736841,
-5.84559
],
[
-2.39583,
0.797882,
-10.8023
],
[
-5.66497,
-0.557078,
-7.86783
],
[
-2.55228,
1.74026,
-6.43412
],
[
-1.59528,
2.0114,
-8.48115
],
[
-1.65567,
1.53252,
-10.8038
],
[
-3.1546,
1.09648,
-11.663
],
[
-1.88161,
-0.184911,
-11.1341
],
[
0.969786,
3.01409,
-2.58147
],
[
1.48945,
2.07818,
-3.42924
],
[
2.71118,
2.24683,
-4.10659
],
[
3.398,
3.29623,
-3.63914
],
[
2.96245,
4.22947,
-2.60237
],
[
1.64159,
4.10399,
-2.17708
],
[
4.67713,
3.77737,
-3.98534
],
[
4.98499,
4.70565,
-3.05007
],
[
4.01583,
5.12147,
-2.28248
],
[
1.05813,
5.02878,
-1.33552
],
[
0.957816,
1.23911,
-3.5293
],
[
5.40234,
3.32059,
-4.51041
],
[
6.00653,
5.18837,
-3.0681
],
[
1.70214,
5.72711,
-1.15967
],
[
0.281017,
4.73734,
-0.753726
],
[
-1.82681,
3.37238,
-3.00056
],
[
-2.42194,
2.67654,
-4.01803
],
[
-3.80226,
2.80004,
-4.04452
],
[
-4.54883,
3.58755,
-3.21815
],
[
-3.96282,
4.27599,
-2.21505
],
[
-2.54297,
3.97705,
-1.89309
],
[
-2.03988,
4.02522,
-0.76519
],
[
-1.72173,
2.19642,
-4.93437
],
[
-4.67116,
4.91226,
-1.00416
],
[
-0.786456,
3.3053,
-2.92869
],
[
-4.33648,
2.20768,
-4.70007
],
[
-5.6616,
3.56401,
-3.23057
],
[
-5.6109,
5.37347,
-1.16453
],
[
-4.07465,
5.7348,
-0.613529
],
[
-4.68292,
4.26164,
-0.12093
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15985"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4467508818787876990382964
|
4467508818787876990382964725551526287926122702706367712207652674270256080579494962479462809597901852335333277361241078496171639758717384533879589800929983
| 2025-04-16T15:43:53
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.16964
|
[
[
1.2191123985989376,
-0.9698815478406679,
0.44191491003016536
],
[
-1.4764957008905184,
2.3808063872230996,
-1.7330290667456476
],
[
-1.1583722982653766,
-2.528838428708555,
0.5325068594888948
],
[
-0.6336189405539079,
-0.03094952468720409,
-0.15063692320676372
],
[
0.6223356007189735,
-0.21136271338603743,
0.8035325088676024
],
[
0.579973207618484,
-1.3231515566772405,
1.0743023100332965
],
[
1.1680294842040388,
-1.76753388421935,
-0.05840364241539696
],
[
2.3230454008275094,
-1.5765930619242579,
1.5400544679776178
],
[
-0.49236037209772554,
2.110305443501589,
-1.5959507979054826
],
[
-1.0778321480908046,
-2.793077595826819,
0.7952846563057095
],
[
0.027380572207977464,
0.8932571762483198,
0.045458156477952864
],
[
-2.056213060295989,
1.1322454256652692,
-0.13102767542291546
],
[
-0.26400196546992855,
2.0986274903211593,
-0.8213291371084058
],
[
0.9250127095347241,
2.0902148541644445,
-0.43912226173896723
],
[
0.1863208106655229,
0.7479050363839213,
-0.21723768218248982
],
[
0.6602661824008225,
-0.7882596714738134,
0.6312599333017156
],
[
3.431861201155288,
1.329109784553182,
0.9079142433667203
],
[
-1.520844169949655,
-1.6544489740673831,
0.7101175562449443
],
[
-1.263304756884032,
-1.6605112757926856,
0.5486599881918657
],
[
0.6886089607102501,
0.21400098546734955,
-0.13919140162324115
],
[
1.0480410087110972,
2.6935916686580783,
0.31237332244792326
],
[
-1.9662585631645986,
-1.7948966337806243,
-0.06922905731314107
],
[
-2.1610891455795738,
-0.40768588825727115,
-1.2553864715117835
],
[
-0.808766556208404,
0.4059487222550134,
0.255118395144853
],
[
-0.2560715381485881,
-0.39789340631443915,
-0.27449694589595014
],
[
0.6677074626301642,
0.9997941067112972,
-0.5110069367749807
],
[
0.15495945708357484,
1.4984813015681193,
-0.8663193949052712
],
[
0.17442820517078517,
-0.8563456510081349,
-0.21143339687539542
],
[
0.7139032425154662,
0.20110320004419607,
0.3812082000566079
],
[
0.570463459633084,
0.0052601091672458584,
-0.44179349053924377
],
[
1.5308742871818624,
0.011929291526637593,
-0.29736197060065495
],
[
-0.9210232119758697,
-1.0248759044074003,
1.2920681670012955
],
[
-1.100797777516559,
1.003128806301253,
-0.17903737577437925
],
[
-1.3086072362289818,
-1.0775112537219405,
-0.6029865375585289
],
[
0.329456611179562,
2.1154657718657597,
-3.136087657680512
],
[
1.9024439478644855,
-0.8766183695816622,
2.4271409322408832
],
[
3.5157403873302053,
-0.40431346189692197,
1.7548585566492068
],
[
0.3388514442896255,
-0.8858809421748288,
1.3422881357285725
],
[
-1.815269089793123,
0.4945979598589961,
-1.7350585068081956
],
[
-0.7140897081622388,
0.07446440557705968,
-2.0346914555301248
],
[
-0.6255748992803479,
0.3433999051477587,
0.13428128413857698
],
[
-0.48247769281878033,
-0.47694009675067456,
0.6872386550269914
],
[
-0.8308215394522456,
0.2756660421371101,
0.07302428368652097
],
[
0.8459989758174533,
-0.30498104365598916,
1.0275211147453365
],
[
-0.6594422644267112,
0.6188621359965361,
-0.5536251780884835
],
[
-0.3016970800675972,
-0.5009985015947237,
-0.030856508684337317
],
[
-0.9354461129332069,
1.628356792750396,
-0.5579138879642523
],
[
2.4132644189926937,
-2.0606231896626794,
-0.13794208178986506
],
[
-0.36872757731297817,
0.8142217604790984,
0.3684348696116492
],
[
-0.9790053553013528,
0.8305049814937714,
-1.367174794957123
],
[
0.6193998508849033,
-0.4636229804428023,
0.9651938882090139
],
[
1.2090866177771205,
0.28563718418801254,
-0.24148992457097457
],
[
-0.5960612901656042,
-0.32669475140213317,
-0.26757039757990836
],
[
4.393694371312006,
-0.7811913225380167,
-2.050883611926606
],
[
-0.08828454549017874,
-0.4736053971607189,
0.3336334416672671
],
[
-1.0618611486242164,
0.7883117083984941,
0.3305272709048676
],
[
-0.4969873219839188,
-0.7076327930914404,
0.14981213795057444
],
[
-0.27643575498134565,
-0.1962065254317411,
-0.8127950814607691
],
[
-2.2266383250357102,
1.0073784884835109,
2.2884235002732756
],
[
-1.335800865785044,
0.23055870125971303,
0.7669288687651117
]
] |
[] | null | null | null | null | null | null | 4.911307
| 1.84504
| null |
CO_1334890954102684196020470
|
13348909541026841960204701052560796250839214037990779963644694691075263754993697370712502381060605979243652116968649510624884143350205304548039973750761820
|
11861726424274055610048897223111139995732089648182819914942231720560724028204905422781207786578729943879909850924100993143380545403058790498827428953072522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.677421,
-2.57135,
-4.47925
],
[
0.627735,
-2.8549,
-4.00183
],
[
1.16215,
-3.87407,
-3.42617
],
[
0.195629,
-4.85618,
-3.31829
],
[
-1.15327,
-4.82285,
-3.79079
],
[
-1.57638,
-3.57719,
-4.45602
],
[
0.346941,
-6.08305,
-2.7247
],
[
-0.89023,
-6.78131,
-2.87855
],
[
-1.8043,
-6.06665,
-3.42138
],
[
-2.8055,
-3.5223,
-4.99535
],
[
1.34258,
-2.09301,
-4.26351
],
[
1.30407,
-6.56135,
-2.57072
],
[
-0.930714,
-7.8754,
-2.46794
],
[
-3.35211,
-4.44084,
-4.84525
],
[
-3.26015,
-2.75602,
-5.46491
],
[
-1.29047,
-0.166001,
-5.8917
],
[
-0.188887,
0.577761,
-5.98535
],
[
-0.164613,
1.54751,
-6.99216
],
[
-1.3221,
1.84868,
-7.65427
],
[
-2.51095,
1.13644,
-7.47597
],
[
-2.46354,
-0.0809104,
-6.63618
],
[
-3.36749,
-0.824157,
-6.36955
],
[
0.844104,
0.519626,
-5.22135
],
[
-3.85932,
1.66019,
-7.90416
],
[
-1.16447,
-0.923469,
-5.17529
],
[
0.721934,
1.9948,
-6.98779
],
[
-1.29347,
2.60122,
-8.37969
],
[
-4.19583,
2.46431,
-7.18488
],
[
-4.66917,
0.894438,
-7.98394
],
[
-3.91577,
2.19902,
-8.85086
],
[
-4.026,
4.90968,
-6.28573
],
[
-3.47962,
5.29101,
-7.4902
],
[
-4.17205,
5.71419,
-8.54614
],
[
-5.49381,
5.81982,
-8.25928
],
[
-6.16198,
5.26511,
-7.08177
],
[
-5.35019,
4.88929,
-6.04863
],
[
-6.63124,
6.1299,
-9.17668
],
[
-7.73308,
5.76477,
-8.47884
],
[
-7.49429,
5.25931,
-7.23712
],
[
-5.81158,
4.49535,
-4.78071
],
[
-2.3917,
5.09446,
-7.61419
],
[
-6.47956,
6.59005,
-10.0899
],
[
-8.6624,
5.69869,
-9.00122
],
[
-6.83982,
4.3916,
-4.94613
],
[
-5.29514,
3.7124,
-4.27285
],
[
-2.48585,
3.22592,
-3.7806
],
[
-1.06905,
3.19328,
-3.63873
],
[
-0.623074,
2.00652,
-3.21485
],
[
-1.35052,
0.91654,
-2.80704
],
[
-2.7053,
0.961368,
-2.7248
],
[
-3.37978,
2.17142,
-3.39221
],
[
-4.62237,
2.24217,
-3.49173
],
[
-0.324913,
4.14587,
-3.87254
],
[
-3.59113,
-0.119298,
-2.10785
],
[
-2.83546,
4.03776,
-4.33276
],
[
0.365702,
1.74631,
-3.47767
],
[
-0.644305,
0.165886,
-2.47044
],
[
-4.00753,
-0.812153,
-2.8223
],
[
-4.36842,
0.372946,
-1.67681
],
[
-2.79412,
-0.717013,
-1.59323
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6935"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4442938834432376707403687
|
4442938834432376707403687226850110181949982957749227661671968090012776923593701944066856507608423104478466422706312758886071685511730846036529865515550800
| 2025-04-16T18:30:57
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.175536
|
[
[
1.31870239961704,
0.25979347918637596,
1.6989708995421222
],
[
-2.3394326956915434,
0.6228299515034403,
-0.891583321837757
],
[
0.46320234863496657,
-0.550359861064769,
-0.36182054284369175
],
[
0.48221317178498674,
1.3426263757389973,
0.4420406659314771
],
[
0.33688228033149953,
1.4457245327626573,
0.2669949559211475
],
[
-1.693780216305221,
-0.5787633491196574,
-3.7603659702542314
],
[
-0.28344989878726656,
1.9235839485160247,
-2.9488501298585303
],
[
-2.7287209292279493,
-0.37107140712880526,
0.3090850224491413
],
[
2.0378613715252576,
-0.21885733146317699,
-0.06870695350217791
],
[
-0.8582493351693707,
-3.1292794933681183,
1.1965500553394588
],
[
0.9436983019054899,
-0.5160024815443289,
0.9494223636203682
],
[
0.33983971221752,
-1.832827215462473,
1.462796980468321
],
[
1.1785799706830529,
0.09113746988579877,
0.9109844219228823
],
[
0.3233869375565959,
0.08449452280926688,
1.1185987421677526
],
[
0.055160441084671594,
0.8225043043241119,
-0.5120867029621052
],
[
0.19492598344355658,
-1.70322058172438,
0.6173400559496253
],
[
0.27875963730937847,
-0.4403017653650633,
1.1123803296684074
],
[
1.0094512926499595,
0.7876785924815455,
-0.8354094616449285
],
[
1.6953499968664225,
0.7716989201941767,
1.5554877525558388
],
[
-1.503151615558213,
0.1600746867796888,
-0.4156917691193987
],
[
-0.3406948523464397,
1.194273439884678,
-1.01315458712307
],
[
1.1677346082975146,
-0.045801166539806565,
1.2832522446783048
],
[
-1.7080730249508564,
1.9119970599537863,
-2.206651809547927
],
[
0.6041963960573554,
-0.16568990459377664,
2.3229066356950274
],
[
0.6021366011220772,
0.09094233141824609,
0.03298117631905079
],
[
-1.1026754432154546,
-0.8428247234119298,
-0.008959327414589864
],
[
-0.19448453686584855,
-0.9473799143266501,
-0.08753521377477648
],
[
0.19593029608989432,
-0.4288189506521862,
-1.7065119172104348
],
[
0.6684880165003749,
0.5680871067393314,
-0.01726164529098184
],
[
-0.9297047055767683,
-0.2646264085660971,
-0.20442575768505958
],
[
-1.5569057587533885,
0.6315548092082397,
-1.1809259687040752
],
[
0.6429378864821454,
-0.8607904716579456,
-0.3455780840866855
],
[
-1.3497814528825949,
1.1910775054272038,
1.944077824019445
],
[
-0.13138499563905634,
0.2833917908880398,
-3.203657604378416
],
[
1.2421994475156133,
-0.96857628831326,
0.580484904044511
],
[
0.28272355004693167,
-0.38061628003836484,
3.0277207620329287
],
[
0.7303816019976916,
-0.8541037268364743,
1.3247690377527328
],
[
-1.1556663781819796,
0.1319313833482038,
0.814629383055764
],
[
-1.4242593013318638,
0.7671153344118842,
-2.7131402066964654
],
[
-0.5436254157290068,
1.542018861884315,
-2.895889549764736
],
[
0.5003480400362148,
-0.2223455399809407,
0.4624608224582665
],
[
0.12456078660822,
0.22774350363448656,
0.6524519708779356
],
[
0.8138748476478938,
0.018887148725695576,
0.43311416514354
],
[
1.4422250495778794,
-1.5543602858544237,
0.26323832360023913
],
[
0.4370537939829089,
-0.07537201627169911,
0.975367106984093
],
[
0.11995204964566496,
-1.425946164973597,
3.2143902200938133
],
[
-0.6052111160886293,
-0.6352841221436907,
-0.5490199102542406
],
[
0.011383250730321324,
-2.1665313406190982,
-2.6357916545689775
],
[
0.4279759524723587,
-2.293670556845248,
2.5292330420540496
],
[
0.4612639731906101,
2.4223752172222084,
-0.4965796994072532
],
[
-1.3257707485528365,
-0.6204839534824182,
-0.7935110644561753
],
[
0.8300539948132052,
-0.24106799184002184,
-0.14003006339267862
],
[
0.020065264700466896,
0.41763274640998915,
-0.3490580534247081
],
[
2.1435050014478834,
0.5148836876636936,
-0.8920126264663727
],
[
-0.125145768369839,
1.6393886207827066,
-1.8084435798391694
],
[
0.6254751618413765,
2.207974414716895,
0.5947950583317069
],
[
-0.49322331776534734,
0.21689640668479218,
-0.2937449706943065
],
[
-0.5980170112515208,
0.01204394621735076,
0.05022300421455005
],
[
-0.5207768693837842,
-1.0064461602496482,
0.33158882416835417
],
[
-1.2402654084816467,
1.039051629972504,
0.8580541967018182
]
] |
[] | null | null | null | null | null | null | 4.164638
| 1.894693
| null |
CO_1203697001340646718938383
|
12036970013406467189383835266502929753957931803606917643071262540948604622043785693276610195451912043284812262158552116493460387322776124300550258884250957
|
782184155234243403708821254288851979666745633770565020906723452009931408675782508114909022941353230453800701933667909030092300483410407671171637245748137
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.29901,
-3.57759,
-6.42357
],
[
-3.95577,
-4.50358,
-5.47792
],
[
-4.57805,
-5.66806,
-5.25506
],
[
-5.52745,
-5.97253,
-6.18541
],
[
-6.00262,
-5.06385,
-7.16309
],
[
-5.31094,
-3.77352,
-7.21664
],
[
-6.24051,
-7.13112,
-6.403
],
[
-6.98501,
-6.8653,
-7.56975
],
[
-7.02975,
-5.60124,
-7.93609
],
[
-5.47212,
-2.82092,
-8.25807
],
[
-3.25266,
-4.05185,
-4.81885
],
[
-6.37585,
-7.96692,
-5.93367
],
[
-7.77571,
-7.53036,
-8.02953
],
[
-6.10113,
-2.98892,
-9.06407
],
[
-5.19649,
-1.87781,
-8.00976
],
[
-3.30467,
-0.70949,
-6.45343
],
[
-2.11943,
-0.454965,
-5.68369
],
[
-1.75881,
0.887512,
-5.85609
],
[
-2.28725,
1.7005,
-6.89688
],
[
-3.19256,
1.29211,
-7.78428
],
[
-3.82478,
-0.00412117,
-7.51572
],
[
-4.84591,
-0.319557,
-8.18476
],
[
-1.55604,
-1.25694,
-4.87917
],
[
-4.02459,
2.21189,
-8.68615
],
[
-3.75637,
-1.65344,
-6.31181
],
[
-0.842561,
1.24363,
-5.46081
],
[
-1.89968,
2.75406,
-6.87028
],
[
-3.96382,
2.02898,
-9.71442
],
[
-3.89199,
3.26051,
-8.46224
],
[
-5.0275,
2.02962,
-8.346
],
[
-0.288362,
4.98331,
-4.65868
],
[
0.040899,
4.85119,
-5.97876
],
[
-0.578829,
5.18216,
-7.13416
],
[
-1.6738,
5.92864,
-6.76691
],
[
-2.13758,
6.27683,
-5.51844
],
[
-1.486,
5.63981,
-4.463
],
[
-2.60453,
6.56721,
-7.6579
],
[
-3.50249,
7.18353,
-6.81987
],
[
-3.24294,
7.03585,
-5.4852
],
[
-2.11327,
5.66474,
-3.19784
],
[
0.948589,
4.30626,
-6.20265
],
[
-2.69618,
6.40145,
-8.66963
],
[
-4.44323,
7.60554,
-7.23815
],
[
-2.86283,
6.43247,
-3.16042
],
[
-1.54266,
5.44103,
-2.40671
],
[
0.457721,
3.08923,
-2.47454
],
[
0.573166,
1.77945,
-2.88086
],
[
0.338619,
0.841446,
-1.88028
],
[
0.225565,
1.16764,
-0.602054
],
[
0.142494,
2.38903,
-0.115126
],
[
0.109624,
3.488,
-1.12879
],
[
-0.384941,
4.60444,
-0.923455
],
[
0.75755,
1.40532,
-4.03654
],
[
0.0216011,
2.88813,
1.28197
],
[
0.401835,
3.77968,
-3.16985
],
[
0.160851,
-0.170555,
-2.2216
],
[
0.343048,
0.321271,
0.10293
],
[
0.931592,
3.52344,
1.44043
],
[
0.0323529,
2.23445,
2.12571
],
[
-0.804968,
3.53534,
1.1755
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11392"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4446385321357283378177171
|
4446385321357283378177171453285464809465514342856858346873022131272526711888349601019275812985327267156161181197775128192247695442108054267198069506807823
| 2025-04-16T17:13:10
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.129267
|
[
[
0.6772475654882948,
1.080919672288527,
0.7335775364551653
],
[
-0.9946077598847862,
-0.05859444447255958,
-1.7270274747658059
],
[
0.07736936689736043,
-0.6458389450330951,
0.7288551855403907
],
[
0.7213271771032478,
-0.4034999513077469,
-1.0982219497448638
],
[
-1.261240625538364,
-1.7737132690251844,
0.7630260994140583
],
[
0.12417527972454372,
0.5604073239385363,
2.488648577213485
],
[
0.026870220069171384,
2.3401828946890237,
0.68421184057473
],
[
0.8396201161336762,
-0.765645291289654,
-1.9429937214219302
],
[
-0.5485645871632844,
1.0371739642736086,
1.295684733266605
],
[
0.24880935166835572,
-0.33753881286455456,
1.3139150025464144
],
[
0.2952852636648555,
0.6036066442443073,
0.3166915199143443
],
[
0.1160739978338349,
-0.5016272811012823,
-0.2179740046667219
],
[
-0.1962438185610956,
-0.6249851474672997,
0.15909639259569144
],
[
-0.07572933648783998,
-1.4538379566024586,
-2.6574997249816144
],
[
-0.02205116720269846,
1.2361198001487501,
-0.9963986973758807
],
[
-0.28015032412147045,
0.1600365263682563,
0.6237319248645726
],
[
0.16813910918208216,
-1.0729320043500377,
-3.873190695782795
],
[
-1.0741635449008147,
-0.3237416559265028,
0.6464070147941928
],
[
-0.4906474899936521,
-0.21846835545118867,
2.1266493742617225
],
[
0.051660524258854715,
1.0613060880942886,
0.38924877220185594
],
[
1.69809928105372,
0.23471905338793597,
-0.05713220688903156
],
[
-0.4788220988599603,
0.17713889530561128,
0.8524949185817621
],
[
-0.44740480558398044,
0.22201163638090615,
1.631426971306558
],
[
1.4930521157597647,
0.1420035637611946,
-1.6538288673816042
],
[
-0.6521007216363408,
-0.10595108141928042,
0.6100115223904249
],
[
0.45507157915360535,
-0.10054531222703247,
-1.3910554069751797
],
[
1.0555083074027793,
0.46922562266675905,
-0.7076197838602704
],
[
-0.028384277756860598,
0.36540241782588073,
0.22516507401655728
],
[
-0.3464449325236584,
0.8753998382620556,
-0.6993892769399376
],
[
-0.9227360940799431,
-2.0924697875672753,
1.678784909176396
],
[
0.6784530875767313,
1.3220978089524562,
0.27112451953560096
],
[
-1.5367327776188324,
-2.6433673635204116,
0.398974473424681
],
[
-1.1660260626038312,
-0.5253431095245167,
-0.6153149522974676
],
[
-1.6889581279514752,
1.174846321337212,
0.5783253716702615
],
[
0.7125806373464981,
-0.21138439543798773,
-0.05548307001769202
],
[
-0.9944689947523043,
-0.10690942811548353,
-1.0121485399125763
],
[
0.04198482184782705,
-2.5973016759468113,
0.41997440802062125
],
[
0.30268057794406267,
3.0716529356946203,
0.5742838371867263
],
[
0.7318776635822621,
-1.032677106699117,
-0.5967117517241131
],
[
-1.470099495565181,
-2.261056414301611,
0.8068758812783381
],
[
2.1150104487748034,
1.6896736356658346,
-0.1269380067840505
],
[
0.7752851315867559,
0.685816312419052,
-0.14577450623639018
],
[
0.5263968572493011,
-0.09531646857869892,
-0.48437704056962627
],
[
0.7395097458687664,
0.9997160513242761,
-0.0074461370089786635
],
[
0.2411100550208054,
0.7715861735240352,
0.06563113761250883
],
[
-1.2230325135915512,
-0.839481351001194,
-2.7540542387266753
],
[
-1.3913676285232641,
-1.9868174848238698,
2.9243103834611843
],
[
0.5101613367489191,
0.561252923964598,
-2.4893684213382348
],
[
0.1382005318491126,
-2.4028093335422605,
-2.448398015972954
],
[
-0.47044415398636563,
1.4355816688603087,
1.775361104973407
],
[
0.45405685912233157,
0.9967326009759153,
1.2702560227392972
],
[
-1.2224210797265527,
-0.9079315890082805,
-0.7222638417475006
],
[
0.07007075456985157,
0.8003148923581784,
-0.8009696903270772
],
[
-0.48171882100051994,
-0.6181813195652968,
-1.2757545911138923
],
[
2.2621058256160054,
0.41248412635387177,
0.48643249909451436
],
[
-0.06021539467636375,
0.19078557880312794,
0.9960778030070163
],
[
0.7958917537603178,
1.188449640730828,
1.1878165248138792
],
[
0.2133982244231313,
0.4064409048342851,
0.8541601001715449
],
[
-0.18108546240160428,
-0.3270863292603555,
0.4541522601509128
],
[
0.34877531946727625,
0.7619810245100539,
0.2259347868607928
]
] |
[] | null | null | null | null | null | null | 4.022569
| 1.750265
| null |
CO_7832135135178093241981885
|
7832135135178093241981885596019810390354646506637656157906114694471200881857445427949097955378399326405188902269093582511721027779499660565476352394016465
|
1322050332360342135016697355895076349375049558791791540579387657870558473111185639870391579143932469449950803815211089386872113417185952885241846650174263
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.13338,
-2.60501,
-7.14421
],
[
-6.3485,
-2.8158,
-5.8221
],
[
-6.70705,
-3.96637,
-5.27422
],
[
-6.56565,
-4.97336,
-6.12809
],
[
-6.0299,
-4.90728,
-7.46413
],
[
-5.96502,
-3.6157,
-8.01916
],
[
-6.85376,
-6.32756,
-5.9051
],
[
-6.51535,
-6.96011,
-7.03504
],
[
-6.00195,
-6.21868,
-8.02143
],
[
-5.75514,
-3.33829,
-9.29195
],
[
-6.49157,
-1.94327,
-5.21188
],
[
-7.30988,
-6.60315,
-5.0406
],
[
-6.59848,
-8.01942,
-7.16298
],
[
-5.96999,
-4.14727,
-9.77105
],
[
-5.61664,
-2.40316,
-9.58303
],
[
-4.94612,
0.361326,
-8.09193
],
[
-4.37345,
1.05638,
-6.93141
],
[
-3.09185,
1.49014,
-7.20191
],
[
-2.51063,
1.24612,
-8.46227
],
[
-3.10619,
0.660833,
-9.53429
],
[
-4.47004,
0.138359,
-9.38354
],
[
-5.01342,
-0.553241,
-10.2574
],
[
-5.0181,
1.20527,
-5.925
],
[
-2.27222,
0.420815,
-10.7352
],
[
-5.72217,
-0.25994,
-7.90115
],
[
-2.63609,
1.79631,
-6.27577
],
[
-1.46237,
1.37039,
-8.33373
],
[
-2.799,
-0.221428,
-11.4689
],
[
-1.41574,
-0.231013,
-10.3716
],
[
-1.85981,
1.38718,
-11.3561
],
[
1.06908,
3.22638,
-2.53707
],
[
1.79886,
2.23486,
-3.04428
],
[
3.0981,
2.19661,
-3.42997
],
[
3.63854,
3.39859,
-3.31763
],
[
3.04659,
4.5161,
-2.66595
],
[
1.71132,
4.43462,
-2.32549
],
[
4.7526,
3.91682,
-3.91549
],
[
4.90438,
5.14143,
-3.40262
],
[
3.87623,
5.61709,
-2.696
],
[
0.944828,
5.52006,
-2.07781
],
[
1.09084,
1.26346,
-3.11466
],
[
5.32761,
3.21736,
-4.37636
],
[
5.7562,
5.78446,
-3.53206
],
[
1.19058,
6.46429,
-2.2092
],
[
-0.0263454,
5.26215,
-1.81552
],
[
-1.88334,
3.59852,
-2.85161
],
[
-2.45392,
2.86478,
-3.89782
],
[
-3.78518,
2.49304,
-3.57419
],
[
-4.57343,
3.15937,
-2.63667
],
[
-3.96487,
3.99206,
-1.79203
],
[
-2.53577,
4.30858,
-1.89895
],
[
-1.87379,
5.10668,
-1.17626
],
[
-1.806,
2.25382,
-4.7482
],
[
-4.72745,
4.60707,
-0.647591
],
[
-0.936039,
3.73545,
-3.07944
],
[
-4.22111,
2.019,
-4.41853
],
[
-5.61111,
2.72982,
-2.80796
],
[
-4.0959,
4.58491,
0.215545
],
[
-5.62546,
4.00724,
-0.518119
],
[
-5.13096,
5.5763,
-0.916586
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15774"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4446181373568373630697847
|
4446181373568373630697847586911653242614745837708154145870803486775175172354580292802776585786374659087598179318778099473978558804146750135863257088527118
| 2025-04-16T21:28:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.621738
|
[
[
-0.6166028661833152,
0.9751979869788807,
0.14734385315655266
],
[
0.9399906710219891,
-2.4910639578007476,
-1.4845917790887593
],
[
-0.44282555621207786,
0.04534757801300635,
-0.14747481275033247
],
[
-0.4647070830403172,
0.8219622530253543,
1.9730667274769915
],
[
0.09657316030973812,
1.1075018679795905,
-1.9615362122498237
],
[
0.8151844435856918,
0.3628053416432742,
1.3799064958623373
],
[
0.5667688379807534,
0.49830125433210676,
-1.7823513985221826
],
[
0.44744383327749104,
0.8374649201698166,
1.2637860984373286
],
[
-0.7267129988077015,
-1.7497546016201064,
1.2021787160257558
],
[
0.8785350629740684,
1.4852422406472683,
-1.5175441616428198
],
[
-0.13965409661186046,
0.1644895861978082,
0.9535592991324847
],
[
-0.1813838074364403,
0.184942699443562,
-0.36808752313940546
],
[
-0.09798206004546842,
-0.5395188350896206,
-0.35320843180903394
],
[
0.08311641158730602,
0.2855704034680056,
0.5418214690067421
],
[
-0.8349151108604617,
-1.3628730758501841,
0.42015740453908174
],
[
0.4480465943217093,
-0.10401617510323594,
1.473390831051236
],
[
-0.6784314055247809,
0.6893244684246099,
2.003378236103506
],
[
-1.650229646757855,
-1.568132725253252,
1.6439028239987588
],
[
0.7564954653666288,
0.6073879941044391,
-0.7451210609135033
],
[
-0.05902374910117545,
0.7397265663882694,
3.726051954837693
],
[
-1.5710381202145918,
-1.4066448023274432,
-2.7829911052595415
],
[
0.5434085952095038,
0.2661597632800221,
1.0745234669631896
],
[
0.6603876018917441,
-0.33840826314776146,
-2.0468377410326806
],
[
1.2460631891731562,
2.578299525617571,
-1.9809850128492401
],
[
0.777123769592141,
0.8200585688641184,
-0.5948991321810683
],
[
-0.13605574327018924,
0.14928569772922123,
-0.9122679993983399
],
[
-0.21259728942408734,
-0.7267173352180916,
-0.2911040967667603
],
[
-0.6731409848489085,
-0.7424151408301062,
0.07862605862839961
],
[
-0.5188992036848885,
0.24753184516744425,
0.1374498992105933
],
[
0.47073469348249963,
-1.7722475623133442,
-1.175158542885296
],
[
0.7786154947663215,
-0.6887954263570227,
0.7372634852867157
],
[
2.4722612823494505,
4.183655997659093,
0.7569984889718757
],
[
-1.0937207557599822,
-0.48065640045495533,
0.48104667739006074
],
[
-0.2393950047115369,
0.30953123907827834,
-0.32419090804291295
],
[
-1.5856127955355812,
0.239108801625793,
0.9400123530739394
],
[
1.6209285217522242,
-0.12916258531415092,
0.3946697188304691
],
[
0.10862924847618106,
-1.1750111049320342,
-1.5428948167831067
],
[
-0.6626338624737949,
1.3322016451612944,
-0.49213487875744244
],
[
1.0319789446263175,
-0.6881102735153933,
0.06511033472466271
],
[
-2.279304029222981,
-0.6181379554613962,
0.004375568175881558
],
[
-1.6272813629736613,
-2.9177580673618047,
-1.2787380414622531
],
[
0.31702065346294983,
0.051274583734139435,
0.577861375758525
],
[
-1.2859321462993616,
-0.38300000482978047,
0.41550183434431404
],
[
1.291153184408993,
1.4850644478212758,
0.5375934688764343
],
[
0.7061063766341396,
-0.4264872627854513,
-1.021788380209678
],
[
1.2300011250883764,
-0.6672781580015484,
-3.192348246081141
],
[
2.102738407370935,
-0.6580849679746227,
1.049485033370987
],
[
-0.241591830215141,
0.5061978576524048,
0.45030152772454013
],
[
-0.2902441865864116,
1.040495654632394,
1.7583016664989137
],
[
-0.9951975116978343,
-0.7098963993150513,
-2.3257036203966157
],
[
0.6411296033494907,
1.9724032566873122,
1.4492847256928962
],
[
-0.3258413458373695,
-1.5626731845721673,
-1.3394261048711333
],
[
0.520104725773325,
0.747510423038426,
-0.09772360998622086
],
[
-0.9023809837090045,
-1.7774122270879051,
2.8293603415604456
],
[
-1.2998520236514521,
-0.892394230580698,
0.15194044817001554
],
[
0.6604439752268149,
0.321780731148118,
0.30325081591035546
],
[
0.02738503871067923,
0.366810016638494,
0.11648335497465649
],
[
-0.6716492596747282,
0.6367194739828004,
-0.9604238367799486
],
[
0.7430612659782251,
0.455114943257506,
-0.2988680059291225
],
[
-0.47658451109868966,
0.06219019596799676,
-0.019600444870756434
]
] |
[] | null | null | null | null | null | null | 4.91814
| 1.756867
| null |
CO_8583879087978819823795022
|
8583879087978819823795022046029014434060792153558694728616826577313763344673834724186403449374178411005655915239092696896305993801028014955059251927789791
|
1999762561736763409914834175600189236051299318728484600651014418325848993271087880522703435423335887371727627977124152645947828237207546014317011763865920
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.0553,
-2.83576,
-7.28031
],
[
-6.28441,
-2.96029,
-5.9428
],
[
-6.4779,
-4.14325,
-5.31362
],
[
-6.59603,
-5.20875,
-6.17686
],
[
-6.53377,
-5.11646,
-7.53796
],
[
-6.28494,
-3.86101,
-8.13725
],
[
-6.95636,
-6.54414,
-5.92206
],
[
-7.0188,
-7.12625,
-7.23801
],
[
-6.75685,
-6.26947,
-8.22209
],
[
-6.15932,
-3.64609,
-9.44177
],
[
-6.11295,
-2.02425,
-5.44162
],
[
-6.88165,
-7.03379,
-5.02707
],
[
-7.24202,
-8.17139,
-7.29324
],
[
-6.23091,
-4.40803,
-10.1232
],
[
-5.67804,
-2.72379,
-9.73235
],
[
-4.48636,
-0.42032,
-7.67671
],
[
-3.94906,
0.323651,
-6.64391
],
[
-2.89545,
1.20898,
-6.94053
],
[
-2.50553,
1.40703,
-8.20158
],
[
-2.97374,
0.669574,
-9.27165
],
[
-3.98249,
-0.301802,
-8.956
],
[
-4.53119,
-0.970529,
-9.89003
],
[
-4.42881,
0.314629,
-5.44592
],
[
-2.64875,
1.10418,
-10.5731
],
[
-5.20415,
-1.24173,
-7.46337
],
[
-2.47181,
1.64365,
-6.0329
],
[
-1.82338,
2.28426,
-8.29205
],
[
-1.72736,
1.76548,
-10.5829
],
[
-3.40907,
1.73847,
-11.0382
],
[
-2.53729,
0.367221,
-11.3014
],
[
0.882359,
4.05629,
-3.58645
],
[
1.64609,
2.92471,
-3.81597
],
[
2.99222,
2.81809,
-3.68384
],
[
3.58097,
3.96019,
-3.28687
],
[
2.99542,
5.21722,
-3.21823
],
[
1.51649,
5.14259,
-3.09734
],
[
4.90364,
4.17536,
-2.88805
],
[
5.08621,
5.52563,
-2.76996
],
[
3.91539,
6.20244,
-2.87612
],
[
0.874929,
6.02105,
-2.31679
],
[
1.11713,
2.17413,
-4.22901
],
[
5.58288,
3.55521,
-3.33208
],
[
6.12293,
5.97074,
-2.78385
],
[
1.3643,
6.78347,
-1.96066
],
[
-0.0529367,
5.88132,
-1.83112
],
[
-1.89408,
3.61582,
-2.88171
],
[
-2.52414,
2.80802,
-3.90494
],
[
-3.75084,
2.28558,
-3.65295
],
[
-4.39193,
2.73781,
-2.54659
],
[
-3.8591,
3.68543,
-1.63637
],
[
-2.53237,
4.17529,
-1.83392
],
[
-2.00221,
5.0947,
-1.11565
],
[
-1.8627,
2.38886,
-4.87166
],
[
-4.68899,
4.48405,
-0.744141
],
[
-0.862635,
3.96169,
-3.14414
],
[
-4.1736,
1.56062,
-4.33258
],
[
-5.38568,
2.2945,
-2.41684
],
[
-5.5058,
5.04812,
-1.12209
],
[
-4.17294,
5.07567,
0.00140964
],
[
-5.15642,
3.74721,
-0.0591983
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15496"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4443481758435315521085230
|
4443481758435315521085230841590383472248760377915711909897267219799525843726544022966021295174095572451088580083097973590326095536594317553298136328468307
| 2025-04-16T21:13:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.180333
|
[
[
-1.3284853414570137,
1.3243527423552872,
-1.7298548143401244
],
[
0.2716210385252628,
-2.692776423504747,
1.3953397804405583
],
[
0.5461882342695319,
2.663969649283583,
1.058270600821247
],
[
-1.5082035336626323,
-3.0142431985406244,
-1.6100354588523953
],
[
1.2100839921668338,
0.5117788178244111,
1.286240031437056
],
[
-0.074853815230087,
-0.8951998881030664,
0.6168717236274989
],
[
0.779677915311886,
1.2520951360257286,
0.378072108062517
],
[
-0.8215893217318094,
-1.0965784502070313,
-2.02485647676547
],
[
-1.0172698405832363,
-0.8147161112635654,
2.4504404652666723
],
[
1.321772578173202,
0.3772954569616574,
-0.5665693631028107
],
[
-0.040213051290656616,
-0.0828067918854558,
-1.0049414258442975
],
[
-0.10909107618272235,
0.8265675208595974,
-0.687208300154261
],
[
1.4027246873348294,
1.469084775533907,
0.4817882035667609
],
[
0.18867287966109106,
0.4836875513176068,
-0.06617448983438327
],
[
-0.8315674020393359,
-0.04347468236553974,
0.09967976471317663
],
[
0.4313305995501086,
0.08882703042997515,
0.1614939939003552
],
[
0.516306030271633,
-0.4816711204862293,
1.7949183158325746
],
[
-1.4448312322223054,
-0.165131374935537,
-0.9416862074845023
],
[
-0.7754412423607981,
-0.9600292234344533,
-0.6374176360555999
],
[
-2.4577126254908017,
0.6819915984550197,
-0.8563326417769646
],
[
2.3920376901333533,
0.08632448799387192,
2.679528689763116
],
[
-1.2502261431476132,
-0.32452134251463544,
-3.059350539418022
],
[
0.9394226012608913,
0.4829763800136372,
-1.0079855859381193
],
[
-1.8250693772746571,
1.7758207644747532,
2.9432388148137933
],
[
0.06601144080371704,
0.0871050418640826,
-0.4387406576246419
],
[
0.2918573312515136,
0.2446988682596185,
0.45580876891991545
],
[
1.1867844591410452,
0.4852703411099785,
0.2880742468272259
],
[
2.6016597683888207,
-2.2330041754883174,
-1.378219632220604
],
[
0.5226024981579993,
0.3736784570553089,
0.3934429483311213
],
[
-1.1239715546410358,
-0.39275085723286784,
-0.44305972237314106
],
[
0.02427791393799392,
0.9923745085339056,
-0.5560318858549665
],
[
-0.8541557637611548,
0.6313163066367865,
-0.17909895280191807
],
[
1.2315448871872374,
-0.04805609994263741,
1.8417168567620945
],
[
-0.9965287896875825,
0.8827370446420358,
0.712866840432242
],
[
-0.7500689051685611,
-0.40632989272829956,
-0.25396057357070717
],
[
-1.5085591193146173,
0.04429946762172902,
-3.498060842169933
],
[
2.4432333511983937,
-1.3917665782791495,
1.2071048782288631
],
[
0.46374439993372407,
0.3069259237159308,
-0.33890087936807217
],
[
0.13183164590923244,
-1.0243251802878628,
-0.45003700669074653
],
[
0.1455928106410467,
-0.026080212824310375,
1.2506034108515485
],
[
0.12133406363697684,
-0.5414268556612467,
-0.2996038947723156
],
[
-0.20731380700483906,
0.7442017419108107,
0.7627745876114348
],
[
-0.7759009018621443,
0.2963750035958774,
-0.29172073432422674
],
[
0.7765036629063626,
-0.5394537889337696,
-0.024300940277165138
],
[
-0.125074217598403,
0.19883569105123408,
-0.05498828559218624
],
[
1.3499549092981973,
0.43866260223762094,
3.3870270541324645
],
[
0.2729831050287804,
0.7025418472935108,
-0.47273377867231703
],
[
0.23052097448931955,
1.0246157197839967,
1.3183598231962252
],
[
0.7917027813235206,
0.6172923554353346,
-0.9127796958243668
],
[
0.45743058640579765,
-1.21709596776756,
0.029840921370985422
],
[
-1.0384748873906264,
-3.9919519671353503,
-0.5309804430315939
],
[
-0.20099001973301556,
2.9071512075477193,
-1.063678104577651
],
[
-0.46381811891035507,
-0.3640416522454801,
-0.29020212340562795
],
[
-1.3404841890063077,
0.8526770478181447,
-1.1539144683843956
],
[
-0.7387118463569955,
1.1988570256669704,
-2.1764226927188237
],
[
-0.12180629872845432,
-0.9813166620392544,
0.06711679181214315
],
[
-0.2789547757769311,
-0.20272761937631234,
0.2978294356407033
],
[
-0.10299885322572803,
-0.25164016037098647,
0.6202064232174545
],
[
0.31388976516132705,
0.2885126579176609,
0.40759438999804093
],
[
0.6890772930323765,
-1.159803313694096,
0.6135890609622239
]
] |
[] | null | null | null | null | null | null | 4.158852
| 1.726646
| null |
CO_2736935088542154450519417
|
2736935088542154450519417558479892387616051428095901076025963121047290343097043749224320396278765090123563505306063540155831735150552854590911521357881153
|
4788184867018041226128726986024619565193111057419214324325305900647397273493543189298785105610613311568848622554280587359300661021326409247124081299405358
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.32382,
-3.28303,
-6.92705
],
[
-5.45853,
-4.00721,
-5.85235
],
[
-5.96579,
-5.31764,
-5.81134
],
[
-6.49009,
-5.60208,
-6.96197
],
[
-6.5654,
-4.93619,
-8.21507
],
[
-5.97784,
-3.64098,
-8.09886
],
[
-7.17686,
-6.85408,
-7.23135
],
[
-7.54606,
-6.78357,
-8.54041
],
[
-7.13531,
-5.69179,
-9.24984
],
[
-6.18081,
-2.75519,
-9.1044
],
[
-5.09167,
-3.64123,
-4.857
],
[
-7.23065,
-7.66182,
-6.5807
],
[
-8.22101,
-7.62797,
-8.96786
],
[
-6.54895,
-3.25969,
-9.91699
],
[
-5.37535,
-2.11647,
-9.2837
],
[
-3.91579,
-0.584701,
-6.631
],
[
-3.40018,
-0.382195,
-5.3891
],
[
-2.06973,
0.123508,
-5.37581
],
[
-1.4145,
0.497105,
-6.52815
],
[
-1.84247,
0.188748,
-7.79093
],
[
-3.31612,
-0.274551,
-7.86741
],
[
-3.99997,
-0.370869,
-8.8363
],
[
-4.02755,
-0.682353,
-4.35197
],
[
-1.29803,
0.721361,
-9.14378
],
[
-4.77416,
-1.15274,
-6.60609
],
[
-1.6484,
0.296364,
-4.47684
],
[
-0.522867,
1.04139,
-6.37735
],
[
-0.58808,
0.130593,
-9.54629
],
[
-0.901565,
1.72543,
-9.03712
],
[
-2.05653,
0.883616,
-9.87659
],
[
-0.507518,
4.62585,
-4.22081
],
[
-0.762365,
4.13394,
-5.47495
],
[
-1.51276,
4.62147,
-6.53385
],
[
-1.87355,
5.88109,
-6.23584
],
[
-1.53704,
6.59737,
-5.03798
],
[
-0.893391,
5.90742,
-3.92489
],
[
-2.82436,
6.72396,
-6.93879
],
[
-2.8546,
7.87432,
-6.15851
],
[
-2.15815,
7.85269,
-5.03523
],
[
-0.85597,
6.54517,
-2.76389
],
[
-0.359175,
3.14444,
-5.58813
],
[
-3.02511,
6.49167,
-7.92674
],
[
-3.21595,
8.812,
-6.52719
],
[
-1.50875,
7.34115,
-2.6598
],
[
-0.410234,
6.09313,
-1.95778
],
[
0.347968,
2.90185,
-2.21096
],
[
0.155833,
1.55184,
-2.33548
],
[
0.346898,
0.836475,
-1.18186
],
[
0.907527,
1.40357,
-0.0247472
],
[
1.28972,
2.72199,
0.0248112
],
[
0.873383,
3.61988,
-1.03712
],
[
0.946024,
4.80166,
-0.890887
],
[
-0.122348,
1.02777,
-3.40946
],
[
2.30551,
3.34713,
0.96557
],
[
0.230263,
3.49168,
-2.99114
],
[
-0.146492,
-0.027177,
-1.14659
],
[
1.28768,
0.691118,
0.697543
],
[
3.21445,
3.51163,
0.340689
],
[
2.45121,
2.69906,
1.82437
],
[
1.89036,
4.397,
1.12576
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12200"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4445149357409713371862098
|
4445149357409713371862098482864124539184108083357669367058978862908318067648997145649685734443447379126834933054224144879732788344610358725577189701353477
| 2025-04-16T21:21:56
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.69226
|
[
[
-2.5348920576130776,
1.7169323113777477,
-0.23191990048115269
],
[
3.460988869745316,
-2.4015561109395334,
0.3297341414445258
],
[
2.1136358066811547,
-1.0827930015770326,
0.6951829588615802
],
[
-1.3775127973270245,
1.4748261828903457,
0.3811795797480335
],
[
-1.5872216037902933,
-1.2598312921615944,
-0.41500488171361327
],
[
2.5131883236108306,
-1.3256189741891846,
1.183766317509564
],
[
-0.8511939954647444,
0.6757428310829442,
-0.17238705680018426
],
[
-0.0030139092949405906,
-0.45478971247825156,
-1.8997033364979679
],
[
-0.038046840844406384,
1.8001480267629861,
-0.3697106415484046
],
[
-1.8832163041949623,
3.3808043052227297,
0.18108763060679928
],
[
-2.6635013169614568,
1.7104884055381195,
-1.724560057253862
],
[
0.4931495987887162,
-0.1403735070955713,
0.032578237065606475
],
[
0.7015704913661375,
-0.9650291046141916,
1.7077738126339423
],
[
2.250215388326463,
-3.457810280929403,
1.0751349008281876
],
[
-0.5516651205921768,
0.3360310429719309,
-0.9848942006110534
],
[
0.003813343895989586,
1.5787005573738269,
1.3927466070273027
],
[
1.4722807099913806,
-1.3533980191479045,
-1.394385770154745
],
[
-2.5753941306562314,
1.6803199984544768,
1.3414208536505607
],
[
2.9184692386657747,
-0.643796495739377,
-3.035643383815568
],
[
-0.9908047279727042,
-0.23001534903783863,
0.2088948622330547
],
[
-1.5985873354226385,
0.6747541295140106,
-1.6835939882989714
],
[
0.06308306286730997,
-0.17737349510771347,
0.5319127712654566
],
[
0.0684723537000757,
-0.17613371537719552,
-0.13171499646973986
],
[
-1.644826479411841,
-0.9758180936646592,
2.655158063370983
],
[
-0.4044804136969393,
-0.35878418828857217,
-0.014332486800704569
],
[
1.5210349720068177,
-0.900433935443868,
0.5237386376801947
],
[
0.669298925243316,
-1.2177681113780192,
1.2971027394641546
],
[
0.24593387793870736,
1.627654294267206,
-0.03750227442762273
],
[
0.6459386824720664,
0.14813221256546547,
-0.1812506796374655
],
[
-0.4853614057281697,
0.43713618578032004,
-1.1833933862160189
],
[
2.3487559780301708,
0.7642229486817146,
0.9648383025570291
],
[
-3.7157399709301315,
-0.3017976847886466,
0.9091674659694475
],
[
-0.999707378503496,
0.4866840108971378,
-1.0783134896441011
],
[
2.040575964429435,
-0.737068346819163,
0.8770997111349589
],
[
-3.268066307901967,
-0.0527992656272843,
0.6367498288555308
],
[
-1.7334019980391928,
0.11296522522520136,
0.24126139574341846
],
[
0.8349194472708517,
0.2005780607459599,
-2.9574058675581174
],
[
0.7593314777617277,
-0.7103950865099083,
1.6921453895881686
],
[
1.2424943234221373,
0.8776591080752764,
-0.8948659845030318
],
[
1.6454986230223005,
-1.0148414507648031,
1.087645444803509
],
[
1.9384665089747084,
-0.22631639097511802,
-0.28360774412546474
],
[
-0.9282563445064885,
0.21219877330924086,
0.7032443457767004
],
[
0.09245660592645481,
-0.05731823889476511,
-0.20590534091014778
],
[
1.0777454198830034,
0.09805447809898239,
-0.759205721860416
],
[
-1.2458853963471637,
0.10168448723650104,
-1.101526294462089
],
[
0.4395125386740726,
-0.27337901929739283,
0.8501489205607401
],
[
2.424942372173123,
-0.24060226136412946,
0.16230446900225734
],
[
-1.4329494677535428,
0.03071041501829622,
-1.7620483250759247
],
[
1.0416231213338094,
0.6827201154005497,
2.3637859764421165
],
[
-1.079831233280622,
0.8862061729540833,
-1.144886061952292
],
[
-1.7418666711205886,
-0.5450174034642158,
0.4235870715165797
],
[
0.10194163637263157,
-0.10459378496719184,
0.2924128254224802
],
[
-0.08987947723164255,
-0.05972104389189698,
0.5567343843381561
],
[
-0.679970831213252,
-0.16559406992415632,
-0.7224849986773936
],
[
-1.3887657822892283,
0.31044101797811285,
-0.767466583653479
],
[
0.8326905323303613,
0.3330753456500665,
-0.5222512489164044
],
[
0.4901444663884052,
-0.2424278901383444,
-0.31941825476761365
],
[
0.9746862905528538,
1.1332731549277133,
0.36888195352286435
],
[
-0.8642595999699931,
-0.8513891339322971,
0.35690348710240344
],
[
0.9314522789639623,
-0.7675836667340106,
-0.044936486308028725
]
] |
[] | null | null | null | null | null | null | 4.263313
| 1.952981
| null |
CO_1256974369398165489894000
|
12569743693981654898940008424274469104971675268660694289996359281217113713770753101825768647086477218573966157296574472181492865672707851947398392272749193
|
5126994207590903710963497987062001342559940431895188852805809959067446139557358088401605981155813062447243155202354997082419310412379896631964693960763479
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0125008,
-1.09532,
-4.78819
],
[
-0.837342,
-0.559338,
-3.80506
],
[
-0.689903,
-0.725201,
-2.51019
],
[
0.456047,
-1.48967,
-2.25011
],
[
1.38948,
-2.06811,
-3.11065
],
[
0.984106,
-1.8797,
-4.51824
],
[
0.772517,
-1.91211,
-0.981066
],
[
1.77518,
-2.80484,
-1.12191
],
[
2.13765,
-3.04088,
-2.38094
],
[
1.67874,
-2.48284,
-5.52576
],
[
-1.74971,
-0.182035,
-4.02142
],
[
0.13628,
-1.72123,
-0.205091
],
[
2.21681,
-3.30652,
-0.332564
],
[
2.12197,
-3.29396,
-5.37178
],
[
1.45851,
-2.3028,
-6.48441
],
[
-1.19174,
-1.26049,
-7.49961
],
[
-2.34207,
-0.360812,
-7.45184
],
[
-2.77348,
-0.130285,
-8.77063
],
[
-2.12697,
-0.461742,
-9.89033
],
[
-0.873944,
-1.15039,
-9.91682
],
[
-0.293156,
-1.48512,
-8.56575
],
[
0.843505,
-1.92446,
-8.41299
],
[
-2.86072,
0.0920717,
-6.45262
],
[
-0.107471,
-1.77202,
-11.1615
],
[
-0.682371,
-1.19713,
-6.57403
],
[
-3.65609,
0.455272,
-8.89008
],
[
-2.57612,
0.0391865,
-10.8327
],
[
-0.0245853,
-2.91255,
-10.9778
],
[
0.855046,
-1.3169,
-11.2929
],
[
-0.744766,
-1.70255,
-12.0074
],
[
-5.39301,
3.24597,
-5.6705
],
[
-5.23946,
3.32327,
-7.00541
],
[
-6.2685,
3.38053,
-7.85487
],
[
-7.50317,
3.36626,
-7.26481
],
[
-7.67044,
3.24528,
-5.90212
],
[
-6.55903,
3.39172,
-5.06023
],
[
-8.75878,
3.39252,
-7.78635
],
[
-9.68145,
3.31219,
-6.79239
],
[
-9.09486,
3.16941,
-5.59575
],
[
-6.80062,
3.80654,
-3.76769
],
[
-4.30711,
3.42256,
-7.46161
],
[
-8.77682,
3.33105,
-8.81958
],
[
-10.758,
3.32625,
-6.93593
],
[
-7.75796,
3.64482,
-3.37701
],
[
-5.98314,
3.64745,
-3.08363
],
[
-2.92301,
2.68956,
-4.07322
],
[
-1.79394,
3.15248,
-4.62407
],
[
-0.734099,
3.15025,
-3.59939
],
[
-1.02237,
3.03208,
-2.30136
],
[
-2.19435,
2.7065,
-1.72157
],
[
-3.24717,
2.69573,
-2.71127
],
[
-4.45877,
2.72402,
-2.43515
],
[
-1.58747,
3.45486,
-5.79038
],
[
-2.56473,
2.92605,
-0.282196
],
[
-3.6841,
2.53898,
-4.70197
],
[
0.0926999,
3.65251,
-3.82457
],
[
-0.271474,
3.40091,
-1.59477
],
[
-1.77422,
3.36798,
0.271677
],
[
-2.60106,
1.97335,
0.213992
],
[
-3.5262,
3.51668,
-0.184824
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4538"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4445573123308665178788630
|
4445573123308665178788630954947432343970966343918682869380262688874715237424327608804069099656121687359342939500197946792194573520000274937789416990173750
| 2025-04-16T15:43:22
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.324405
|
[
[
0.34225899557413414,
-0.11706356668484642,
-1.6195495432481857
],
[
1.471114215596455,
0.25932861599256163,
1.1549552068780098
],
[
-1.5309263241065432,
0.7057594638029349,
-0.5901854540870737
],
[
0.8533882191221144,
-0.8407432464247014,
-0.13154284097725452
],
[
-0.07528875719220994,
-2.181795505192107,
0.0024403496382890038
],
[
0.28788908210357034,
0.6960979414538826,
2.594517700476393
],
[
0.42155676417195387,
-0.5677141754457863,
0.8544896673611894
],
[
-1.6519945657866093,
2.0670063857568466,
-0.28551099464566176
],
[
2.140495532637182,
-1.3859167606629594,
1.334651717031678
],
[
-2.580129490802176,
0.38682428515277373,
0.19394335284916914
],
[
0.07791228547819584,
-0.40839966140747497,
0.29381045049119636
],
[
-0.5613483249931792,
1.230178917914369,
-1.2613013352838247
],
[
-0.08611330480787603,
0.28962711538790614,
-1.9933264368193486
],
[
0.8132027040374346,
0.17208480899599712,
-0.39129338970076893
],
[
0.2522195047990984,
-0.04976074286696973,
-0.29485899452351266
],
[
-0.9209148017161181,
0.7395010730479864,
-1.191146887993445
],
[
-0.9255590972438718,
-0.1470537473014577,
-0.4338144954215346
],
[
-3.1616334512883513,
-2.479004400505993,
0.6122924742555962
],
[
1.3947326829859499,
1.9180767073206493,
0.6614413496165286
],
[
0.5380618011985606,
-1.8836369360027982,
0.778658858870222
],
[
-0.926248586495891,
-1.2653255241257995,
0.7025938842181916
],
[
-0.9078925613147699,
-1.0591248736680887,
0.8948443024510815
],
[
1.5434455409026444,
0.23512580868252353,
0.0017490911308304276
],
[
-0.4839780908137408,
0.72879447579493,
-1.8963252728041118
],
[
-0.24802532866983298,
0.8133891696842072,
0.32525376222951646
],
[
2.673193194183239,
1.6761180167865093,
-0.8682707795807979
],
[
0.49751636405150607,
0.06858856949852929,
-0.5702986760382617
],
[
-0.33972566462426146,
-0.30098374055843247,
0.685165850860543
],
[
1.0315322943561416,
-0.3394823920013791,
1.0729970505058886
],
[
0.06266069649531819,
1.066436061585729,
-0.5039776155326945
],
[
-1.383484034434136,
2.1121050538134636,
-2.4426522722061255
],
[
1.4703596801885845,
0.7378966012036644,
1.4463012753445355
],
[
-1.9426988455154062,
-3.083552045804943,
1.0249843146671518
],
[
1.674426816734386,
2.1562974120985583,
-1.1789919296701086
],
[
-1.3830157021120095,
-2.7490153298534263,
-0.2850751854014608
],
[
-1.831946924153291,
0.3450130498128608,
0.658332143366856
],
[
0.1903215828913916,
-1.2278719475868574,
0.3485251085877698
],
[
-2.132013513914226,
0.8591079444266025,
0.283114260623076
],
[
2.422444599788449,
-1.4580572839119863,
0.9386203653387303
],
[
2.5025337632824547,
2.432262232911543,
-0.2432379315992075
],
[
0.015919396182946778,
-0.05906581228195903,
-0.47039211706168493
],
[
0.9723793202253421,
0.28641340164783313,
0.1332895470823704
],
[
-0.5005822061972779,
0.3264926746779564,
-0.6509732549349252
],
[
-0.7423110669807448,
0.48293301590973653,
-0.30235838265208126
],
[
0.7736416320489234,
-1.2324338513171997,
0.5074597530759121
],
[
0.5602035126502036,
-0.13598505978083128,
-0.7148702620324494
],
[
1.5287147548076128,
1.1237937618150435,
0.553724915527455
],
[
-1.0574206643847956,
-0.16849079206471596,
0.7487116087164724
],
[
1.9971121230898705,
0.7920019936404346,
-1.4817470938728803
],
[
0.26477428016039806,
-0.4249222522756789,
0.2546864886700031
],
[
-2.4574784593297383,
2.699324403193737,
-0.7795087953066737
],
[
1.7330594216183783,
-1.2003444144307607,
0.04278701440588413
],
[
-1.5485798508044748,
-0.66667106054694,
-0.42713902526707725
],
[
-1.355340731002651,
-1.055183076623525,
3.738879056771488
],
[
0.41812926539965095,
-0.6276390306260161,
0.7422069931313835
],
[
0.02478293229202023,
0.06677161354509444,
-0.22559307772205614
],
[
-0.5486426425503054,
-0.5149574066403246,
0.38779867656742006
],
[
-0.0038877697075141745,
-0.6696718565368611,
-1.130701663566408
],
[
-0.258481715043383,
0.33129871831325913,
-1.9158824836632793
],
[
0.5956666768201088,
0.4952310757759448,
0.30731186424064605
]
] |
[] | null | null | null | null | null | null | 4.114557
| 1.850083
| null |
CO_1099179229871292324235335
|
10991792298712923242353356379634893923690029782839367661374746202369311170819139671962712459790266691768482173571807305550699349232387839206143675609461834
|
835483523132905528753207386175736511894553681808417248972289124772940651587133974176776567165978250110901679633347820223207383216926111419667667044545264
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.44571,
-3.40965,
-5.8297
],
[
-1.35875,
-4.08364,
-5.48932
],
[
-1.08926,
-4.71043,
-4.3081
],
[
-2.17908,
-4.54775,
-3.48937
],
[
-3.39874,
-3.84267,
-3.71455
],
[
-3.54496,
-3.44225,
-5.10268
],
[
-2.34396,
-5.2147,
-2.27993
],
[
-3.59787,
-4.94474,
-1.81368
],
[
-4.32665,
-4.10646,
-2.68003
],
[
-4.65833,
-2.94378,
-5.59297
],
[
-0.549553,
-3.97145,
-6.22416
],
[
-1.7173,
-5.8864,
-1.75159
],
[
-3.83697,
-5.19613,
-0.713354
],
[
-5.50622,
-3.00533,
-5.00053
],
[
-4.65593,
-2.19422,
-6.29823
],
[
-2.06922,
-0.908477,
-7.36982
],
[
-0.842131,
-0.378344,
-7.68677
],
[
-0.910928,
0.719116,
-8.59101
],
[
-2.09659,
1.11667,
-9.23834
],
[
-3.30827,
0.77971,
-8.79396
],
[
-3.25043,
-0.266289,
-7.79321
],
[
-4.33135,
-0.626985,
-7.33494
],
[
0.158913,
-0.870659,
-7.22631
],
[
-4.64865,
1.32002,
-9.08337
],
[
-2.10838,
-1.90657,
-7.007
],
[
-0.0636908,
1.14755,
-8.67907
],
[
-2.02025,
1.99489,
-9.86469
],
[
-5.1848,
1.58481,
-8.18975
],
[
-5.37436,
0.861069,
-9.83672
],
[
-4.45316,
2.26452,
-9.55483
],
[
-2.0846,
4.88418,
-4.40079
],
[
-1.01694,
5.71669,
-4.6208
],
[
-0.852565,
7.03691,
-5.05495
],
[
-2.11133,
7.47197,
-5.29067
],
[
-3.33414,
6.85128,
-5.33746
],
[
-3.26559,
5.39267,
-4.96815
],
[
-2.35769,
8.76517,
-5.77991
],
[
-3.64795,
8.79737,
-6.10107
],
[
-4.38834,
7.72596,
-5.88357
],
[
-4.46367,
4.64116,
-5.07044
],
[
-0.102925,
5.3032,
-4.16974
],
[
-1.78729,
9.5735,
-5.8931
],
[
-4.06215,
9.77552,
-6.26705
],
[
-5.04725,
4.96977,
-5.80748
],
[
-4.69025,
3.74954,
-4.68904
],
[
-1.84891,
1.8802,
-4.23256
],
[
-0.624509,
1.24024,
-4.03704
],
[
-0.740857,
-0.0953723,
-3.64995
],
[
-1.94671,
-0.654099,
-3.14531
],
[
-3.10699,
-0.0119935,
-3.37697
],
[
-3.0538,
1.29228,
-3.94058
],
[
-4.12042,
1.98834,
-4.08696
],
[
0.487444,
1.80477,
-4.07059
],
[
-4.41791,
-0.382141,
-2.86946
],
[
-1.91007,
2.87747,
-4.58639
],
[
0.130594,
-0.497673,
-3.31437
],
[
-1.7374,
-1.61261,
-2.70895
],
[
-4.85836,
0.526185,
-2.34925
],
[
-4.27139,
-1.02316,
-1.89128
],
[
-5.16289,
-0.884181,
-3.53546
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9520"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4445475364334953166432066
|
4445475364334953166432066750721610946387530025345053937739511017353986070070166448098307554667796169276104737124229972429160030533678950121078990997136288
| 2025-04-16T21:27:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.12437
|
[
[
-3.0166282242551574,
1.294006542445652,
-0.7673321549313871
],
[
4.0548732818951105,
0.8946578368043089,
0.6616625065464216
],
[
-2.068962106842763,
-0.033576392009190326,
-0.2141592644465867
],
[
-0.5775925183143414,
-1.5694726760637803,
1.2947090409288415
],
[
1.8482344815783538,
1.7630283538240783,
-2.0007547078175203
],
[
-2.1827061513740196,
-0.6353708503514918,
0.1977103925550137
],
[
2.2430516383620853,
-2.9793134128486973,
2.3242769413782858
],
[
-2.128214818412534,
-0.4310179443609854,
0.6129689542764455
],
[
-0.3933505827898131,
1.0498102641502414,
0.5759663644180693
],
[
4.477126907216747,
1.6148618836165316,
-0.2012502043564191
],
[
0.08870040724658541,
-0.511982629112744,
-0.3819254423351238
],
[
-0.7017309385505698,
1.7303751835869317,
-1.0812535758885615
],
[
1.358467282893884,
0.3720366920816325,
-1.4963564604769901
],
[
-2.676636304032946,
-0.9860303401332489,
-0.09343880287980325
],
[
-0.2602262529433039,
-1.1162397349155602,
0.41815224837471837
],
[
-0.7146057409986558,
-1.4974709179472354,
0.05521464621454733
],
[
-1.3331556554471078,
2.704146491547483,
-0.18657535795541935
],
[
0.793341944450963,
-1.3981541107837068,
-0.22635541866862854
],
[
-0.9972356245811622,
0.734787394953992,
0.18494486764875703
],
[
0.02930914736485245,
-2.2041497007528625,
0.399268482049127
],
[
0.9185514580535359,
1.3368199222267076,
0.27322074031815563
],
[
1.0666962462091325,
0.5128412383699756,
-0.6729675284333062
],
[
0.3281595908318952,
-1.1638535209984116,
0.20851239083665146
],
[
0.10458337758225571,
0.37789258067236864,
-2.993007796860504
],
[
1.3520667411581564,
0.8612197762865614,
-0.12000061744203361
],
[
-1.9020233160566498,
0.1680398053841498,
0.3267962234052606
],
[
0.5112324301152636,
-0.7445616639731857,
-0.21868691053484765
],
[
-0.3590755950667842,
-1.3740306597838068,
1.6237124972226422
],
[
0.27067266557295677,
1.4220780869056642,
1.684365869348402
],
[
-0.17834485103508677,
-0.15765063337164567,
-0.15074923623586625
],
[
0.5588765710708454,
0.007858009267826498,
-0.15022539786074707
],
[
0.23869163894626932,
-1.301603933449036,
1.3238193638773097
],
[
-1.2574939669613525,
2.0719412207807344,
-1.4533045781244815
],
[
3.0540731279733198,
-0.9696820729627252,
-0.7532128027013539
],
[
-3.0778149748588945,
1.293633611152107,
1.962403494327836
],
[
1.5997581662279547,
0.9612781096267904,
-3.319235950504668
],
[
0.6561596017614362,
-0.8191088949886954,
-0.1863940960011149
],
[
-0.7599038839332155,
-0.44021070074687213,
1.1263002070204977
],
[
-0.5141898620012841,
-0.3137913286454727,
0.6757948680076249
],
[
-0.3500341794035105,
1.3551586017662685,
0.31972744082842486
],
[
-0.09813470169119848,
-0.8397111807518672,
0.3084865978153131
],
[
0.6576903546291273,
0.74269267109507,
-0.887134164777556
],
[
0.0926244250085501,
-0.7838235236447827,
-0.002887004244875504
],
[
-0.48161041074076844,
-1.1333598831355145,
0.9516426057400784
],
[
-0.5172340220951057,
-0.05707973632331185,
0.050464108632237346
],
[
-1.5750623090565672,
-1.2123389255696648,
1.625455734199446
],
[
-0.040287420728846134,
3.459570863547767,
-1.4067358669456342
],
[
4.381725878635442,
-0.5223423135345956,
-1.0273780132024646
],
[
-2.834724481212949,
-1.84941832161484,
0.8610723383332994
],
[
1.0183539431807511,
-0.11498165605657894,
-0.0519957287820063
],
[
-1.0404349448869332,
0.8537134499013689,
-0.6515456611064132
],
[
1.9479415656769878,
-0.39722256362709707,
-0.2640882600366907
],
[
-0.38848599761424446,
-1.1599897793408687,
0.8416192013234934
],
[
-1.108490569548524,
1.1847767011304478,
0.5710315293941818
],
[
0.4968789117241673,
0.4743122320542986,
-0.2724961261419767
],
[
-1.7021191334853052,
0.4519840549558832,
0.3070547151045155
],
[
-0.20372542740706495,
-0.08221140273890065,
0.4017757945366593
],
[
0.7246488674620332,
-0.3094015804076156,
-1.3329995446730654
],
[
0.6716492596747282,
0.1646266167661341,
-0.3311482448727241
],
[
-0.10388391458633914,
-0.7490021482126065,
0.727489216267522
]
] |
[] | null | null | null | null | null | null | 4.763711
| 1.994606
| null |
CO_7580357300174877503707970
|
7580357300174877503707970880475594161067794597509029037644378061762937861689212709844585557455339283077851269932811575720739939897845658657473620055365204
|
9672706370142110361510782888880560874750962416597536917249917795917909461099245614052890530140338782365235986474411628730495920509809621366298746285413428
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.87873,
-3.67093,
-5.57057
],
[
-1.94289,
-4.46209,
-5.14764
],
[
-1.91833,
-5.54464,
-4.38168
],
[
-3.23493,
-5.80988,
-4.17416
],
[
-4.4501,
-5.23632,
-4.60619
],
[
-4.17054,
-3.99582,
-5.33725
],
[
-3.72301,
-6.75857,
-3.30388
],
[
-5.06627,
-6.74876,
-3.27743
],
[
-5.56016,
-5.88541,
-4.14535
],
[
-5.25038,
-3.19152,
-5.67741
],
[
-0.954747,
-3.98816,
-5.28611
],
[
-3.17563,
-7.51494,
-2.77174
],
[
-5.73468,
-7.26075,
-2.48617
],
[
-6.08319,
-3.66303,
-5.72527
],
[
-5.08526,
-2.25528,
-6.1337
],
[
-2.11993,
-0.79477,
-6.9168
],
[
-0.726467,
-0.626713,
-7.09465
],
[
-0.405534,
0.777151,
-7.31444
],
[
-1.36565,
1.73901,
-7.44674
],
[
-2.7301,
1.52997,
-7.38306
],
[
-3.2073,
0.11816,
-7.02693
],
[
-4.34955,
-0.271834,
-6.7048
],
[
0.15855,
-1.43846,
-7.03831
],
[
-3.70469,
2.65041,
-7.44924
],
[
-2.54003,
-1.75268,
-6.67012
],
[
0.64185,
0.917118,
-7.44495
],
[
-1.0943,
2.81459,
-7.4856
],
[
-3.58567,
3.29961,
-8.44048
],
[
-3.50976,
3.33166,
-6.68642
],
[
-4.7337,
2.31306,
-7.34648
],
[
-1.88129,
5.05351,
-5.26149
],
[
-0.98519,
5.58049,
-6.17979
],
[
-0.880926,
6.76945,
-6.67351
],
[
-1.98118,
7.54499,
-6.35879
],
[
-2.83267,
7.17966,
-5.39222
],
[
-2.80613,
5.87692,
-4.72964
],
[
-2.26193,
8.83295,
-6.73502
],
[
-3.30036,
9.25862,
-5.99011
],
[
-3.68661,
8.29519,
-5.16422
],
[
-3.71473,
5.53399,
-3.8429
],
[
-0.134322,
4.97615,
-6.48182
],
[
-1.73467,
9.3264,
-7.40698
],
[
-3.69163,
10.294,
-6.03975
],
[
-4.20441,
6.42391,
-3.64815
],
[
-3.59423,
4.69691,
-3.2708
],
[
-1.60204,
2.38147,
-4.18681
],
[
-0.37116,
1.7567,
-4.27594
],
[
-0.345479,
0.552879,
-3.66999
],
[
-1.42004,
-0.158799,
-3.38271
],
[
-2.66892,
0.391737,
-3.20343
],
[
-2.73194,
1.83212,
-3.48084
],
[
-3.78789,
2.50359,
-3.29502
],
[
0.566411,
2.31885,
-4.88252
],
[
-4.00224,
-0.248192,
-2.93483
],
[
-1.76663,
3.32331,
-4.5838
],
[
0.608579,
0.0972169,
-3.813
],
[
-1.23502,
-1.23336,
-3.3815
],
[
-4.4624,
0.133967,
-1.94198
],
[
-4.1527,
-1.33915,
-2.90964
],
[
-4.62023,
0.227009,
-3.74986
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10059"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4445908744430752419962542
|
4445908744430752419962542965370330706060891717718717803643171260914629188634407733100326726137514975837861536187258566686703816321730419934207148486178983
| 2025-04-16T20:37:32
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.742326
|
[
[
0.9325970913069379,
-0.6498848159270204,
-1.8375408935564674
],
[
1.9048029551166779,
0.8493250025866288,
-0.7056857448263038
],
[
-0.2826238126079603,
0.9145359420323408,
0.9073331643744523
],
[
-1.2735039941214517,
-0.8466190825032317,
0.07323893600082891
],
[
2.000620279095428,
-0.11442616188561233,
-1.046649020975888
],
[
-1.9678890534712608,
1.9155919441671452,
2.4060963326179254
],
[
-0.1287801139177477,
-3.3666676073511366,
-0.17854215770783446
],
[
-2.5181795319697886,
-0.9346742318837763,
2.439959361353899
],
[
-0.4021435221377363,
0.0033466724190425725,
0.4620358542400407
],
[
1.4402389736192325,
-2.4708562853830713,
-1.6644574092476396
],
[
-0.8067371161458561,
-0.18549082171686554,
0.25685772935230583
],
[
0.8327599148966022,
0.18194970899234308,
-1.1132606209775895
],
[
0.6175135123652276,
1.6082185028989602,
-0.2502490399178554
],
[
-0.5327193435980077,
2.6403275398369797,
0.7197877514147767
],
[
0.3247607123681667,
0.31806659564903217,
-0.3798578418611434
],
[
0.19429286752660793,
2.1811190251712578,
0.06136671163492449
],
[
0.3201914367401612,
-1.7096558147432284,
-0.9657446123285515
],
[
-1.6400824464451162,
2.496085521032436,
-0.18146489831073445
],
[
2.308687546026023,
-4.406226597339277,
1.3975426769187083
],
[
-1.2397320300036694,
2.1208732756221633,
-0.6655175753831843
],
[
0.3932265614526574,
0.05949251506434086,
0.09569070079536104
],
[
0.877264494729781,
-1.23905121357243,
-0.22954875127986824
],
[
-0.9574924233562685,
0.8278164070519345,
1.2615745291383984
],
[
0.5593015392890712,
-0.4147637772959259,
0.6567146622913639
],
[
-0.5712656955552449,
-0.7874617719620425,
-0.11873958930060437
],
[
-0.11522232683322725,
-0.11137116076581556,
-0.21352398032444303
],
[
-0.366082366975042,
1.2621859630033967,
-0.19324172164805756
],
[
-0.06091876044163137,
0.11212439525056886,
-0.38892310778156247
],
[
-0.10650093825673994,
0.049488416294474,
-0.44367982905891956
],
[
0.2462938000010823,
-0.30146985216315814,
-0.17997447405967107
],
[
0.4063919033968774,
2.2589966193663327,
-1.2922069321337775
],
[
-0.07634770860946244,
-0.9928775321391525,
-0.17901482644035094
],
[
-0.09992086913086393,
1.6703939550716311,
-2.027276193763123
],
[
-0.4509259708207087,
-1.2022827898751172,
1.3764070126775594
],
[
0.7455807204148495,
-2.210944855834086,
-2.0278182450618805
],
[
0.24218721936169613,
-0.38678742566445823,
2.3611407661041803
],
[
0.5235651812645924,
0.8746756577269156,
2.5727445839079053
],
[
1.419138000661204,
-0.5071085038343173,
2.116762358572387
],
[
-1.252632850914096,
0.5714001242773368,
-1.2347017939512006
],
[
-0.262788204201751,
0.9666595949208538,
0.5701165468018793
],
[
-0.20290801404853878,
0.29128058866963574,
0.5890970150791688
],
[
-0.43778664733882894,
-1.0120271204216547,
-1.2938287496196597
],
[
-0.8799270507092773,
1.0245897013216565,
-1.940279128517753
],
[
0.16091074670289227,
-0.8550967648157978,
-0.22963157671831835
],
[
0.22318550267349518,
-0.39771301164221273,
0.7410144802741171
],
[
-0.8029687755168946,
1.6682344226973815,
1.452268176041257
],
[
0.9745301797788115,
-0.1692544339344054,
-0.12093337931693537
],
[
0.22606661373665057,
0.4520968016260246,
-0.40447174087615917
],
[
-0.007672627723651462,
0.5207031504071532,
0.21777539707085716
],
[
1.113503459959433,
-2.6363467150989055,
-1.8323632195507367
],
[
-0.5727227294463049,
2.020654495097503,
0.4227787646198727
],
[
0.08102192536890737,
-2.342979879390612,
0.34971632052191914
],
[
0.2952653161770612,
-1.000219074929523,
-1.542257364455768
],
[
-1.9851349575925268,
1.2389861674165794,
-0.9977082933136787
],
[
-0.11736624813007257,
-0.7398696679311415,
-0.1067025813398777
],
[
-0.08691250524276396,
-0.0816810597481964,
0.5320775548602787
],
[
-0.5415482751521684,
-0.271858240173599,
0.8105574936994984
],
[
0.4948711537135699,
-0.08950004132251237,
-0.07448999039836103
],
[
1.2251096541683897,
0.7620937711801955,
1.5113300855538652
],
[
-0.33642739088158236,
0.5738458597373303,
-0.30170011555487025
]
] |
[] | null | null | null | null | null | null | 5.16701
| 1.765784
| null |
CO_1075180065947912809225620
|
1075180065947912809225620913682230778228986187397350612173607031100758164053611482162284649225098995127267542433248952538333990813685622161428303209378237
|
10368351136323334916585751025963521958661116197142923402677372189459148555287056136973990874864212307332902291195218336848572904719526884517373349173925902
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.850215,
-1.33192,
-6.15642
],
[
-0.274229,
-1.77561,
-7.29989
],
[
0.364217,
-1.05142,
-8.27719
],
[
0.407004,
0.296296,
-7.99139
],
[
-0.259996,
0.944198,
-6.92022
],
[
-0.888029,
-0.0084422,
-6.0214
],
[
1.02828,
1.31638,
-8.71345
],
[
0.90765,
2.46451,
-8.07087
],
[
0.120078,
2.3197,
-6.98679
],
[
-1.66041,
0.415466,
-4.93764
],
[
-0.0176515,
-2.83131,
-7.42733
],
[
1.51202,
1.05294,
-9.5343
],
[
1.24999,
3.35063,
-8.4993
],
[
-1.71851,
1.37093,
-4.86386
],
[
-2.15613,
-0.242094,
-4.31876
],
[
-0.544694,
-3.5324,
-3.81549
],
[
0.500681,
-4.44738,
-3.6386
],
[
0.234988,
-5.35605,
-2.57679
],
[
-0.875992,
-5.02623,
-1.74169
],
[
-1.77564,
-4.06485,
-1.79585
],
[
-1.59333,
-3.09716,
-2.89799
],
[
-2.21776,
-2.03348,
-3.02331
],
[
1.43228,
-4.6251,
-4.4395
],
[
-2.82969,
-3.73474,
-0.74842
],
[
-0.254084,
-2.72973,
-4.4239
],
[
1.01752,
-5.85318,
-2.16169
],
[
-0.911882,
-5.88572,
-1.00275
],
[
-2.34977,
-3.18267,
0.0890363
],
[
-3.21383,
-4.63397,
-0.232386
],
[
-3.65015,
-3.09989,
-1.1189
],
[
-3.94923,
3.02701,
-6.38557
],
[
-3.98764,
1.92875,
-7.14657
],
[
-4.29356,
1.7774,
-8.43046
],
[
-4.55557,
2.98925,
-9.06441
],
[
-4.57073,
4.23386,
-8.38759
],
[
-4.10942,
4.23302,
-7.09942
],
[
-5.02413,
3.26947,
-10.3492
],
[
-5.30623,
4.62319,
-10.3457
],
[
-4.94685,
5.23151,
-9.21054
],
[
-3.84449,
5.43381,
-6.55163
],
[
-3.70964,
0.963697,
-6.70682
],
[
-5.20697,
2.58092,
-11.0207
],
[
-5.93368,
5.05995,
-11.0352
],
[
-4.16797,
6.28925,
-7.02932
],
[
-3.90423,
5.56556,
-5.54781
],
[
-4.18204,
3.04167,
-3.59941
],
[
-4.53727,
1.84623,
-2.98386
],
[
-5.03346,
1.89468,
-1.6994
],
[
-5.38621,
3.04459,
-1.10002
],
[
-5.20142,
4.27257,
-1.64447
],
[
-4.5339,
4.29066,
-3.01101
],
[
-4.38332,
5.41512,
-3.58598
],
[
-4.34135,
0.730042,
-3.41312
],
[
-6.06388,
5.3372,
-1.20222
],
[
-3.91189,
3.11887,
-4.62091
],
[
-5.2644,
0.958616,
-1.40252
],
[
-5.87652,
2.97031,
-0.15848
],
[
-6.72953,
5.06669,
-0.358578
],
[
-6.81513,
5.43437,
-2.10706
],
[
-5.50442,
6.23734,
-0.949685
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_867"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4450162999856802094393807
|
4450162999856802094393807169888397259981233930418800513673563245548687662596859004733218574162463221137106504747674447194166882571635258397711464386345950
| 2025-04-16T17:03:28
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.923236
|
[
[
1.0788381953012984,
0.9842133841798141,
1.1138330271490773
],
[
-1.3296518358519396,
-1.630555352818156,
0.18720153561574393
],
[
0.24456487317856568,
1.0136229194451964,
1.2830917974938727
],
[
2.474863128583486,
0.5229927750931046,
-2.8485836488195786
],
[
-1.5685230021883574,
-0.7863039503878967,
1.2133406363697685
],
[
-2.201808039142231,
-0.45394411245218996,
-0.8288094450312581
],
[
0.3210309657916767,
1.0190347596119904,
1.3579122223639561
],
[
-0.7821626784653899,
-1.251175817023036,
-0.8700660534822825
],
[
0.707827931558993,
0.0025803029472177786,
0.5130754045310388
],
[
1.747859590279651,
1.608396295724953,
0.013737010925941623
],
[
0.3686568938236202,
0.15085331008522765,
-0.6064600022809664
],
[
-0.6555004673821473,
-0.6563243853562585,
-0.28877197525898635
],
[
0.14780437993997697,
0.5056731519952076,
0.12889806428035733
],
[
-0.8419921326170383,
-1.4254908418826406,
-0.15710337838042016
],
[
0.554531487860006,
0.3814137459090967,
-0.1256440219236568
],
[
1.302332450394566,
-0.785523396517686,
-0.45748262333047834
],
[
-2.789187835706936,
0.651242112379109,
0.2677555623035639
],
[
-0.8070753561562808,
0.7690146821627301,
0.6864190734632702
],
[
1.5799234251038234,
-1.1221025617629203,
-0.12003270687892005
],
[
1.5152111728529682,
-0.982530856948471,
-1.7428597090999123
],
[
-0.054319177469000085,
0.7079276689979644,
0.8695673662874257
],
[
0.11343269026524974,
-0.25827443462673816,
-0.3772902532691893
],
[
1.5738958146616409,
-0.37501103596817414,
-0.2760866739449459
],
[
0.5735119561372957,
-1.440421102855615,
-1.0132890158451617
],
[
-1.3269155608958123,
0.18159585790451424,
0.5288512655300747
],
[
0.013922349106012756,
0.3468451832026609,
0.06744115530931959
],
[
-1.2797137338000164,
-0.39014120546013015,
-0.1602268947843799
],
[
-0.28944758799775766,
0.521344939144882,
1.263296084063252
],
[
-0.9043323683845312,
1.4828008415976648,
-0.48353577695395483
],
[
0.29260969845418894,
0.31141714395691517,
0.4133427356111035
],
[
-1.0034106729766066,
-0.15044612114960113,
-0.6036673539897681
],
[
2.564908690333068,
-1.0531015996362965,
1.7198290335183075
],
[
-0.16215486284380026,
1.1617720440111832,
0.1802103747848903
],
[
0.49987103489330825,
-0.9763948362465371,
-0.6273875188233927
],
[
1.9597062470652187,
0.8422653264716123,
-0.0259060625830456
],
[
-0.18265654388592273,
1.625585826511148,
-1.9886040859045742
],
[
0.1403153991963445,
-0.7382651960868194,
0.5636552953206908
],
[
-1.1082954310809714,
0.5973448676410616,
0.8664798420897035
],
[
0.7558146489353896,
-0.7014143805920954,
-1.4546922294493003
],
[
-3.303108840264036,
-1.1040761037714437,
1.8905361649333827
],
[
-1.5729114495030974,
0.17131336158760554,
-1.1434984106274733
],
[
-0.7631822101881003,
-0.3977199498988368,
0.5434259408510641
],
[
-0.27409322608863557,
0.44675434402547165,
-0.4035454836168425
],
[
0.989911427432352,
-0.30715141705621385,
0.8027259365350513
],
[
1.3980717189862955,
0.6967180481396611,
-0.4278645067253342
],
[
0.5347314380189953,
2.284845961701477,
0.8260818428959109
],
[
0.08064075489562117,
-0.9106678639644079,
-1.1489492784877777
],
[
1.4218829484381115,
-0.02249846793443308,
1.8850766242522978
],
[
-0.15726382556485238,
-0.7112623685879201,
-3.827272446162457
],
[
-0.9488109297553697,
0.6804348271249884,
2.0567507751843563
],
[
-0.19336921211352529,
-2.25435232383858,
-1.9091567111482974
],
[
0.5749299623348451,
0.5812307666316011,
0.4946803516564072
],
[
-0.950731959558166,
0.5699387539758868,
2.1541292069035283
],
[
1.1908216572141903,
-1.452185784243846,
0.09865854006631765
],
[
-0.2804005350009769,
-0.6626295260634048,
-0.3302258903827585
],
[
-0.8870084088762442,
-0.17276649270931443,
-1.0156263410454038
],
[
1.2727537951239714,
0.9319206112860887,
0.590861934107923
],
[
0.1253291985293385,
0.7635421322504753,
-0.1342483274196125
],
[
-1.8090246588314376,
0.6401148833182168,
0.16157551841568837
],
[
0.30653738134498143,
0.01797277323084767,
0.6544510560677529
]
] |
[] | null | null | null | null | null | null | 3.962782
| 1.698522
| null |
CO_8732373607406615850119902
|
8732373607406615850119902239656456017926320770145892712578588902431285021589029251587320727303554729017384284880238586580691447513281747791801505520565150
|
6831248019760908569782912089348986244208319119369131112122863736910536298308381170486159772966765771335294249210384690208506417180439183853339585206807513
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-7.0215,
-0.600142,
-8.10432
],
[
-7.6628,
-0.298772,
-6.95728
],
[
-8.72084,
-0.987785,
-6.43585
],
[
-9.13618,
-2.03622,
-7.11918
],
[
-8.52664,
-2.37549,
-8.38026
],
[
-7.38861,
-1.67318,
-8.79912
],
[
-10.0829,
-2.99091,
-6.90241
],
[
-10.0214,
-3.84333,
-7.96551
],
[
-9.18658,
-3.48309,
-8.91629
],
[
-6.87718,
-1.93466,
-10.0119
],
[
-7.34846,
0.505035,
-6.28537
],
[
-10.3953,
-3.05038,
-5.93614
],
[
-10.6488,
-4.74644,
-8.03508
],
[
-6.97733,
-2.75208,
-10.5488
],
[
-5.96425,
-1.52627,
-10.1561
],
[
-3.96258,
-0.0786702,
-7.84778
],
[
-3.42033,
0.253619,
-6.62516
],
[
-2.06121,
0.354571,
-6.58261
],
[
-1.32966,
0.163144,
-7.69173
],
[
-1.84192,
-0.575333,
-8.71433
],
[
-3.26486,
-0.731799,
-8.88121
],
[
-3.88787,
-1.26927,
-9.79344
],
[
-4.23698,
0.541372,
-5.69989
],
[
-0.902203,
-1.34224,
-9.6313
],
[
-4.9551,
-0.178844,
-7.98412
],
[
-1.70673,
0.953233,
-5.80105
],
[
-0.226891,
0.419107,
-7.59928
],
[
-1.34401,
-1.80672,
-10.5734
],
[
-0.354016,
-2.23869,
-9.11859
],
[
-0.125731,
-0.726384,
-10.0989
],
[
1.3363,
3.57859,
-2.9278
],
[
1.65695,
3.89343,
-4.20316
],
[
2.9101,
3.95008,
-4.69878
],
[
3.82882,
3.83235,
-3.72636
],
[
3.58698,
3.36179,
-2.42459
],
[
2.27388,
3.26878,
-1.99994
],
[
5.22964,
3.92573,
-3.83465
],
[
5.73055,
3.45372,
-2.60957
],
[
4.76594,
3.23841,
-1.69583
],
[
1.94329,
3.1903,
-0.744327
],
[
0.883106,
4.09109,
-4.86937
],
[
5.81062,
4.24652,
-4.63033
],
[
6.78567,
3.27455,
-2.36487
],
[
2.63963,
3.06379,
-0.058461
],
[
0.92553,
2.98495,
-0.479674
],
[
-1.20554,
2.48374,
-2.6528
],
[
-1.96361,
2.26946,
-3.76398
],
[
-3.33403,
1.99639,
-3.54774
],
[
-3.81766,
1.80342,
-2.19651
],
[
-3.03968,
2.17745,
-1.18583
],
[
-1.72972,
2.78102,
-1.3567
],
[
-1.02461,
3.21038,
-0.460687
],
[
-1.4127,
2.18689,
-4.9197
],
[
-3.52061,
2.11181,
0.227185
],
[
-0.239143,
2.99134,
-2.76545
],
[
-3.66443,
1.3438,
-4.25746
],
[
-4.81642,
1.25095,
-2.22912
],
[
-3.55119,
1.0535,
0.607874
],
[
-4.46908,
2.53469,
0.344145
],
[
-2.82696,
2.70992,
0.798727
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_17544"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4450284431655397544850260
|
4450284431655397544850260392168485790276070336365838715031988289827511121968666692010712372592336672280636658934673893498565932875533880956433808549233205
| 2025-04-16T21:52:07
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.075203
|
[
[
1.398479341562961,
-2.405562954139948,
0.07079320054083545
],
[
0.3353359163864044,
-1.0128597112165458,
-0.42744821132788846
],
[
-1.099561900555392,
0.08784049706623667,
0.8220142899500351
],
[
1.5617495291590848,
0.46622049026644796,
-1.3784537983816672
],
[
-1.2519086703789561,
-1.020895079669326,
2.8623777702703572
],
[
-1.5027266473399874,
1.5759642824176991,
-0.08920126264663727
],
[
1.319149049887216,
-0.7625100665776411,
-1.2555946192105065
],
[
-0.970393244266695,
-0.32090781173659905,
0.9085690413356193
],
[
-0.09961645312148176,
2.043420649645314,
-1.591159064424467
],
[
-1.1813943010262016,
0.287355269984554,
-0.08473519358591518
],
[
-0.1811028080431645,
0.4653185169053155,
0.43408768927610836
],
[
-0.9358537355098725,
0.586842081676338,
0.6616364880840812
],
[
0.2660734687132599,
-0.16178843616584027,
0.20774311163345494
],
[
1.0219791822668407,
0.10272435844803726,
-0.40315520668173715
],
[
1.164530001019261,
-0.08330157631096155,
-0.41566835250329237
],
[
-2.047232354378176,
0.7351733354787071,
-0.35029046125756297
],
[
-1.237954101743745,
1.0058347263846499,
1.2941973445028148
],
[
1.4486516097759476,
-0.8326601774576308,
-0.5264879218674924
],
[
-1.8166350590659919,
4.585840715695534,
-2.3267660409421804
],
[
2.8262641445419434,
-2.083688556527405,
0.6575038889823547
],
[
-1.2321736666937961,
-0.8662586851598105,
1.3006672688047831
],
[
0.7979732307475463,
0.8831967041433822,
-0.6188014262510751
],
[
0.7290286419559932,
-0.1919802598655893,
-0.47584732133237956
],
[
-1.086552669385214,
-0.2965389199086217,
-1.678728535841325
],
[
0.6857686119047613,
0.14249531269942733,
-0.8921167003157342
],
[
0.21538733586905148,
-0.943997514222404,
0.49147574437815345
],
[
-0.3363493354945613,
-2.2999106513965426,
1.923822451087478
],
[
0.36474718621594276,
0.10698358073315353,
0.2926062293258768
],
[
0.14143852948736987,
0.2281381169799819,
0.3770912120322856
],
[
0.6684403159860843,
0.08620393578502827,
0.27305725764645045
],
[
0.6889168458479443,
-3.721776254193094,
0.8692985088432421
],
[
-0.35709212095437104,
2.7373026853898765,
0.08579891505459672
],
[
-0.10947484850224262,
0.6425259274950897,
0.7658014020636962
],
[
0.20644695856786618,
-2.642049094761833,
-2.195871493318239
],
[
0.5655026061468561,
1.5928112367830796,
-0.16467475092146372
],
[
-1.2855592150058166,
2.2163393503593194,
0.23794664364125712
],
[
0.2579110434360512,
-1.2997609590332608,
1.045391461962771
],
[
-0.6931448459782522,
1.7123010250811646,
-2.982301199607448
],
[
-0.011422972249494266,
-0.18736371736433213,
0.6528856119169415
],
[
0.4101572085385659,
-0.319590410260099,
-1.0218707720070892
],
[
0.05012153221142266,
-0.36424416261069587,
0.3948726628367239
],
[
-0.29731730557363734,
0.9293014194104928,
0.7107810270346234
],
[
0.6577684100161483,
-0.15972560574328903,
1.9872381166317052
],
[
-0.38423588179094736,
-0.945107635282259,
0.5234871258775713
],
[
0.45599957097707805,
-0.149560626147951,
-0.8622561783697856
],
[
0.45316789499236937,
-0.9844735688032177,
-0.17030904894126783
],
[
0.1544390878367677,
-0.9574273772004177,
0.7048097899275118
],
[
-0.04894463043156056,
-1.3700064709418316,
-3.2868082736078033
],
[
1.3754616752125264,
-0.4292165994849547,
-1.7526860150437868
],
[
-0.6123965481049576,
2.863440190815922,
0.9385379735413192
],
[
0.10440385019210725,
0.7625100665776411,
-1.0205351576069508
],
[
-0.31626351620884546,
0.7989272410333593,
0.706284169460132
],
[
-0.008841420416084152,
0.6019111077817941,
1.3101119706343325
],
[
-2.3270045435136337,
-0.30376251233638246,
-1.0471260261187947
],
[
-0.24464813225805482,
-0.44392266804076286,
-0.3426835301513209
],
[
-0.25292590605163906,
0.7866638724502715,
0.20343662247508704
],
[
-0.9868629309281403,
-0.397661408358571,
3.499439820673972
],
[
0.7931641516249706,
-0.2010394548114622,
-1.240417182845299
],
[
1.4620554542916209,
-1.1603713834551939,
1.3136851727957413
],
[
0.3350713953526108,
0.28635225826133326,
0.07454593009239278
]
] |
[] | null | null | null | null | null | null | 5.4538
| 1.803659
| null |
CO_1144533338700413607356017
|
11445333387004136073560177206410541661387493186926018784998741365704510542083924141360310791297098130658472248122907057482933960153263255089379151099921488
|
2310087073779738698398880708960584034870235842450610615963405005134715370409126921966330614228645482233055198862081123773072434370176316877095747762957813
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.171899,
-1.60362,
-6.17404
],
[
0.889689,
-1.72862,
-7.01037
],
[
1.42987,
-0.831539,
-7.85093
],
[
0.651849,
0.271704,
-7.76505
],
[
-0.497768,
0.501973,
-7.06968
],
[
-0.884754,
-0.520891,
-6.12427
],
[
0.88668,
1.46819,
-8.41916
],
[
-0.124064,
2.32616,
-8.09503
],
[
-0.952784,
1.75538,
-7.19145
],
[
-1.89691,
-0.431865,
-5.18991
],
[
1.34172,
-2.73955,
-7.08396
],
[
1.65696,
1.47887,
-9.12384
],
[
-0.283149,
3.3063,
-8.54922
],
[
-2.60525,
0.320779,
-5.203
],
[
-2.41793,
-1.2589,
-4.83254
],
[
-0.713948,
-3.9459,
-4.02244
],
[
0.325462,
-4.75365,
-3.66152
],
[
-0.109268,
-5.6248,
-2.66205
],
[
-1.35918,
-5.9164,
-2.22603
],
[
-2.43042,
-5.04366,
-2.58594
],
[
-2.07959,
-4.06036,
-3.63541
],
[
-3.00684,
-3.40845,
-4.12181
],
[
1.48795,
-4.62977,
-3.97035
],
[
-3.78029,
-5.27584,
-1.97688
],
[
-0.587994,
-3.10095,
-4.57742
],
[
0.719412,
-6.0582,
-2.3036
],
[
-1.46456,
-6.76818,
-1.68125
],
[
-4.07404,
-4.62115,
-1.15388
],
[
-3.88174,
-6.33907,
-1.70352
],
[
-4.6083,
-5.1345,
-2.72704
],
[
-4.55595,
3.93051,
-6.23325
],
[
-4.50404,
2.52784,
-6.5358
],
[
-4.37849,
1.99975,
-7.74082
],
[
-4.34472,
3.00186,
-8.62793
],
[
-4.36067,
4.36367,
-8.51871
],
[
-4.34403,
4.82972,
-7.16465
],
[
-4.34665,
2.73275,
-10.0243
],
[
-4.37333,
3.92873,
-10.6117
],
[
-4.37775,
4.96399,
-9.79205
],
[
-4.41367,
6.14534,
-6.67612
],
[
-4.63736,
1.90578,
-5.67203
],
[
-4.21073,
1.81121,
-10.4905
],
[
-4.56798,
4.03231,
-11.7553
],
[
-4.11783,
6.96244,
-7.24275
],
[
-4.59813,
6.26467,
-5.65882
],
[
-4.32968,
3.9674,
-3.33406
],
[
-4.20351,
2.70592,
-2.8551
],
[
-4.27225,
2.67246,
-1.37195
],
[
-4.84161,
3.72762,
-0.724427
],
[
-4.88752,
4.9526,
-1.24775
],
[
-4.47865,
5.11943,
-2.61535
],
[
-4.3034,
6.15221,
-3.2755
],
[
-4.04874,
1.70788,
-3.57301
],
[
-5.2326,
6.26956,
-0.473789
],
[
-4.20153,
4.13662,
-4.35248
],
[
-4.26744,
1.69189,
-1.05106
],
[
-5.06773,
3.49423,
0.227857
],
[
-5.77378,
6.14655,
0.529558
],
[
-5.95982,
6.91605,
-1.16342
],
[
-4.32774,
6.84715,
-0.332843
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_1167"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4450469915103549999067545
|
4450469915103549999067545998361514191437092677240042275814885792562395488102117741814325172962131563777868412650800177096361121974730725022142861011161082
| 2025-04-16T21:37:17
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.260179
|
[
[
-1.8359797858160463,
-0.831797231790009,
-0.09027322329505993
],
[
-3.1199865659022215,
-1.2689204083391588,
-0.285596421930346
],
[
0.6477036015008206,
1.6435906024506741,
-0.2105106087443908
],
[
1.7238055218459916,
1.1357709273123875,
0.5740886987191735
],
[
-0.1580040508184355,
-4.477647276463555,
0.3859968980503505
],
[
3.5563855619162315,
3.6888455536909834,
-0.27484949606066195
],
[
1.9292212820231018,
0.02865638750883682,
-0.08852044621539795
],
[
-1.896776259484678,
1.4894962592399164,
0.4831281543772892
],
[
-1.3085161716107907,
-1.404385532514222,
-0.1735791360164116
],
[
-2.4919876132138303,
0.31519979474016396,
-1.312483987117695
],
[
1.802411632986597,
0.44730940455539925,
0.25991316411314164
],
[
0.010123176599177884,
-1.18203175335354,
0.20265910409214938
],
[
-1.1331994359510822,
-0.6173877564639157,
-0.6401842658844578
],
[
1.7336795283041566,
0.6406742802585345,
1.2348015313901723
],
[
0.5390765212298345,
0.281430866109655,
-0.10265757772803036
],
[
-0.35537880520925863,
1.5208528427704353,
-1.079969998413104
],
[
-1.1287155876077608,
-0.9153121594921615,
1.0111294834709121
],
[
-0.4164905359132476,
1.3377435776397903,
0.4819573235719732
],
[
-0.3659991078955529,
-2.117599285777669,
0.08295683168495184
],
[
1.60893401061332,
1.2510413883009441,
-1.0949306142588087
],
[
-0.07256549146725269,
-0.7102649941982065,
0.8563456510081349
],
[
0.5456852106642849,
-0.15424178116402001,
-0.1996626445126184
],
[
0.8150239964012594,
0.0029127061492573857,
-0.3663299760083144
],
[
-1.6625797435487442,
1.1420327039156328,
0.483696224138387
],
[
-0.25600735927481516,
-0.1446947400492654,
0.21047418289711428
],
[
0.15553750058856977,
-0.017119584486603494,
0.05859921452398864
],
[
0.12656204000323237,
0.5702162842408506,
-0.40566035096407443
],
[
0.4765888475090797,
-0.14020915714178805,
0.42477784980968997
],
[
-0.19864272078887643,
-0.9748770926100163,
0.9169990231338946
],
[
0.8449929286069595,
-0.3894543180543448,
-1.0804253215040602
],
[
3.1747424198975,
-1.4851338303875166,
-1.890705284938595
],
[
-1.9211382130560313,
-3.3871354643922165,
3.7505483371311374
],
[
-0.6291350922105866,
3.8713000208527295,
-2.8165245668058696
],
[
-1.8054384474388585,
1.2967514902225596,
-1.3000428257086145
],
[
2.952848300238165,
0.45259982523127157,
-0.9643569610037325
],
[
-0.03402234845370403,
-0.12955980050588037,
0.6529203032000619
],
[
2.599686701661344,
-0.6551578909613325,
-0.8955294552927108
],
[
-1.7329553477690167,
-0.46356660710773157,
1.7344470729431973
],
[
-1.3546729238025819,
0.637933668892017,
-0.4032276247352512
],
[
-1.758913100363912,
-0.43128203175373997,
2.9518335802068907
],
[
-0.10914007762013003,
0.5845611298111668,
0.2763091317979559
],
[
0.039285406380015125,
-0.662794309658227,
0.5641843373882781
],
[
0.6675296698041718,
-0.48329727438250153,
0.052951473631975374
],
[
0.36730480106399976,
-0.17937127937441383,
0.05412837541183747
],
[
-0.4154719131126226,
0.875438865955566,
-1.7966225251158678
],
[
2.607769770628414,
-3.3440879184500973,
1.0979444194798997
],
[
1.3160528528687137,
0.7273764695973807,
-0.4784491675664152
],
[
-0.21885906602733302,
0.3944845541068136,
-1.2903509484868319
],
[
0.9961862132667679,
-0.5923406500509333,
-0.4985787845970706
],
[
-1.2154871595128478,
0.6238143166619838,
-0.6335105302941564
],
[
-1.2559805597352218,
1.4456334681444662,
-0.504532676062622
],
[
-0.2764691453413491,
0.6241091925685078,
0.4621399280894021
],
[
-2.064005589766926,
-1.1286808963246402,
1.0714142607135169
],
[
-1.8024593335008876,
0.1401085524207387,
-0.21841761944962498
],
[
-0.35513423166325925,
1.183831363665415,
-0.05229710930411542
],
[
-0.41300579652379593,
0.7796215419768152,
0.43587862676720285
],
[
0.20384034228240153,
-0.8122226752892813,
0.47353601459447797
],
[
-0.21823765841843748,
-0.746200827100628,
0.027008074555471367
],
[
0.7345749108448789,
0.6462595768409308,
-0.05161022189833003
],
[
1.8058027059116233,
0.0671350047357814,
-0.07236601658930997
]
] |
[] | null | null | null | null | null | null | 5.406484
| 1.903665
| null |
CO_8602559076159669553230611
|
8602559076159669553230611643557913637723947946222308249254778333204314480237096198079663834362533248866726866827334651403350401968229354351330446861310932
|
7474645815428411907559488255301738048534840815240669181844047789339536624834118250492461560696855960957210205257765366656441486110199848452434906070988163
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.37692,
-3.41889,
-5.60239
],
[
-2.52296,
-4.42057,
-5.27093
],
[
-2.84153,
-5.74842,
-5.06025
],
[
-4.14483,
-5.94857,
-5.27038
],
[
-5.11133,
-5.01896,
-5.66259
],
[
-4.76946,
-3.75472,
-5.79564
],
[
-4.77448,
-7.12874,
-5.1441
],
[
-6.00701,
-6.96231,
-5.61106
],
[
-6.28213,
-5.67178,
-5.87216
],
[
-5.6827,
-2.8691,
-6.15533
],
[
-1.51746,
-4.14799,
-5.24089
],
[
-4.19837,
-7.92383,
-4.98472
],
[
-6.69462,
-7.71674,
-5.31926
],
[
-6.5688,
-3.26751,
-6.61968
],
[
-5.48796,
-1.89671,
-6.39729
],
[
-2.57089,
-0.990105,
-6.7405
],
[
-1.21468,
-0.681309,
-6.6692
],
[
-0.814942,
0.433889,
-7.37603
],
[
-1.74098,
1.48771,
-7.55632
],
[
-3.09493,
1.24068,
-7.54328
],
[
-3.57683,
-0.0679394,
-7.16434
],
[
-4.79263,
-0.322879,
-7.06551
],
[
-0.496294,
-1.34899,
-5.93102
],
[
-3.98638,
2.33041,
-8.05877
],
[
-2.83876,
-1.89847,
-6.28505
],
[
0.133899,
0.720354,
-7.15128
],
[
-1.29071,
2.45167,
-7.67543
],
[
-4.75921,
1.95865,
-8.7776
],
[
-3.47087,
3.17536,
-8.62285
],
[
-4.62189,
2.77812,
-7.20291
],
[
-1.52583,
4.99553,
-4.89472
],
[
-0.551796,
5.17167,
-5.91151
],
[
-0.529598,
6.14896,
-6.69412
],
[
-1.60024,
6.97505,
-6.50867
],
[
-2.74737,
6.86306,
-5.63863
],
[
-2.53559,
5.81121,
-4.72627
],
[
-1.98671,
8.14478,
-7.26779
],
[
-3.09012,
8.67721,
-6.75308
],
[
-3.54498,
7.9445,
-5.72278
],
[
-3.24095,
5.58177,
-3.63776
],
[
0.14734,
4.31523,
-6.01409
],
[
-1.49089,
8.60702,
-8.04656
],
[
-3.63541,
9.57215,
-7.10944
],
[
-4.07689,
6.14986,
-3.48061
],
[
-2.93187,
4.92185,
-2.82646
],
[
-1.21799,
2.64319,
-3.50397
],
[
-0.110562,
1.87603,
-3.94064
],
[
0.0481587,
0.640768,
-3.23466
],
[
-0.617393,
0.373091,
-2.06234
],
[
-1.23369,
1.31339,
-1.33917
],
[
-1.58503,
2.4908,
-2.14097
],
[
-2.3684,
3.34304,
-1.70643
],
[
0.742045,
2.26822,
-4.78836
],
[
-1.95118,
1.16289,
-0.0225659
],
[
-1.35123,
3.51624,
-4.04241
],
[
0.528209,
-0.122212,
-3.75384
],
[
-0.557428,
-0.650507,
-1.77056
],
[
-1.58237,
1.96595,
0.657948
],
[
-1.96423,
0.125325,
0.389272
],
[
-3.10123,
1.35694,
-0.138374
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10646"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4447248389241611951275427
|
4447248389241611951275427040801946719656961267591606417649828159841269162026826861621507093502581498846501619039919813563151857354445071620942606610672439
| 2025-04-16T17:34:29
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.845657
|
[
[
0.2017046601652973,
0.3348632476538879,
-1.045846785053727
],
[
0.9538324929870584,
-0.34929482143200535,
1.4551822438233768
],
[
-1.2998086595475513,
0.72660025213756,
0.37259131897052106
],
[
-0.6860981790944057,
0.719076580110807,
3.279336638505731
],
[
-0.23180368468269907,
0.02767449410421569,
-2.4693385417465508
],
[
-0.5665997179755411,
-1.894954967120853,
0.31871879177169704
],
[
-1.3770141101321676,
0.2715312748301886,
-0.2962444776431366
],
[
0.54166102182231,
0.8166891779910423,
1.1733459233422514
],
[
-0.36534734541392694,
-0.2201673610420139,
-0.3713823277537725
],
[
1.9362939673692887,
0.47833642089627365,
0.7467211963474352
],
[
-0.2446177773853244,
0.15701404832638496,
-1.6130449276630965
],
[
0.4947930983265488,
-0.7832467810629049,
-0.6821346999978916
],
[
1.8383171110162881,
-0.19212769781885133,
-0.006131771019751683
],
[
-1.0101190998500285,
-0.13354669621850093,
-0.8215242755759584
],
[
-0.05499479020777134,
-0.15935570993701698,
0.010298801219975288
],
[
-0.958034474655026,
0.780918128683443,
-0.8627028286399618
],
[
-0.7305984225171945,
0.45623807354853135,
1.3106973860369904
],
[
2.4919702675722704,
-0.5106470147126058,
1.4844183226731567
],
[
-0.9389672781699351,
-0.0015811593020649902,
-1.7213684592067784
],
[
0.9921229967312823,
-0.21240995649523678,
0.3376381166624869
],
[
0.6132161296686789,
-0.7191199442147076,
-0.22517418047837637
],
[
0.37767576015286564,
0.10371175909385377,
-1.1557357607482204
],
[
0.5052698658289321,
0.1681070197451957,
1.151971756529649
],
[
-1.2301485630416384,
3.7759813840688357,
0.8617054542502481
],
[
-0.835665309857942,
0.1454293279693415,
0.05387339448090199
],
[
-0.47949857888080955,
-0.4348378882735886,
-0.1500653843173539
],
[
-0.13399638197595007,
0.2743802964564575,
0.5062759130394259
],
[
0.37223573331853615,
-0.6272791085636412,
-0.9231480530669987
],
[
0.5884725719830003,
-1.547287600508237,
-0.6029041457611177
],
[
-0.43953422072602283,
-1.3273622111659884,
0.031396261685588
],
[
0.08751309808178719,
-0.996932075853858,
-1.9313287774726706
],
[
0.054951859744909744,
-1.8962255353651405,
0.2927042322006922
],
[
-0.023083623152467685,
2.5730394598144297,
-0.17869653391772058
],
[
0.5374893950270729,
-2.028230204048936,
-0.13739612772175658
],
[
1.4074513746599941,
0.44316813263289256,
0.1900362470877257
],
[
-2.4047997459112977,
3.244350479478733,
4.223277779393064
],
[
0.4119706953636888,
-1.0610155485981547,
-1.3183988508897357
],
[
-1.328155774267369,
2.076685253747459,
2.4682978032529364
],
[
0.8199935227082676,
0.046433415174677216,
-2.3692802084063214
],
[
3.6284046656743367,
2.3755766762926878,
-2.092378722949084
],
[
-0.2606481856742567,
-0.7406285397494018,
-0.3246575058008834
],
[
-0.019317537456908965,
0.24107709830184096,
-0.31719064075024017
],
[
-0.6560511915016848,
-1.6457024343106332,
0.7338940944136396
],
[
-0.7645395066401889,
-2.178122565591727,
0.5916771792612541
],
[
-1.515419320551691,
-0.4716019755605116,
0.24226484110767818
],
[
-0.5922279033807917,
0.4531939134547097,
-0.07220600304591678
],
[
1.2478714723058109,
-0.37038842249237086,
2.199197520087415
],
[
0.3246687804678975,
-0.6900182940870194,
-1.22293277615258
],
[
-2.8093304619687616,
1.1724656320330695,
1.0354003724240741
],
[
-1.8483472282484952,
-3.5007017160974794,
-1.646495997412014
],
[
1.9762713347552454,
0.5050356996678689,
-1.6615736963382504
],
[
-0.018018001991215987,
-0.2249929185240719,
0.27602379599429
],
[
-0.2877628925612196,
-0.12522208919270403,
-1.134873290361645
],
[
-0.25888543485069754,
-2.4068205131530656,
-0.2377085747108429
],
[
-0.9751069223606895,
0.06409171192403777,
0.16265701916696915
],
[
0.2385654494039186,
0.6409518105234981,
0.2392913645032145
],
[
2.2960339005078296,
0.7197183688485358,
0.48001027530683654
],
[
-0.40598818358956296,
1.0641984738244583,
-0.07285212819403561
],
[
1.5119675378812036,
1.1663166020999651,
0.12183101626767764
],
[
-0.7001871764517085,
1.4269522121840907,
1.3139757122918752
]
] |
[] | null | null | null | null | null | null | 5.843368
| 1.851273
| null |
CO_1313445922265755658358497
|
1313445922265755658358497224544167694716821708710965020181628424050250229999933826045986732414983796450277109948149900132316166652394806292827494121692324
|
7908202081326142408388659793579084464392272372975331622823336574932712373531781366414620381017481427701973263398143537999329289726242597288082740924539853
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.48231,
0.460087,
-7.87647
],
[
-6.96936,
0.826647,
-6.68235
],
[
-8.17436,
1.25422,
-6.41846
],
[
-9.0115,
1.19745,
-7.48062
],
[
-8.71832,
0.701482,
-8.68185
],
[
-7.33319,
0.533902,
-8.94708
],
[
-10.3709,
1.40797,
-7.43962
],
[
-10.8847,
0.965274,
-8.69882
],
[
-9.87739,
0.567993,
-9.46103
],
[
-6.96756,
0.147237,
-10.1774
],
[
-6.34838,
0.681648,
-5.72917
],
[
-10.8717,
1.94592,
-6.70159
],
[
-12.0123,
1.01837,
-8.89459
],
[
-7.65759,
-0.0874513,
-10.8398
],
[
-6.01688,
-0.207151,
-10.312
],
[
-4.17485,
-1.33728,
-7.89423
],
[
-3.72044,
-1.6844,
-6.70209
],
[
-2.47078,
-2.20444,
-6.71616
],
[
-1.7853,
-2.51394,
-7.85588
],
[
-2.38902,
-2.34469,
-9.07923
],
[
-3.70873,
-1.6865,
-9.1179
],
[
-4.43341,
-1.45287,
-10.0837
],
[
-4.40342,
-1.49561,
-5.69735
],
[
-1.67084,
-2.69677,
-10.3769
],
[
-4.9846,
-0.699635,
-7.8971
],
[
-1.90272,
-2.058,
-5.87064
],
[
-0.799176,
-2.98819,
-7.82435
],
[
-2.3904,
-2.15629,
-11.0196
],
[
-1.69953,
-3.73067,
-10.5419
],
[
-0.732192,
-2.06991,
-10.4567
],
[
2.02277,
1.99434,
-2.32622
],
[
2.71746,
1.74616,
-3.46625
],
[
3.82579,
2.2761,
-3.92836
],
[
4.0072,
3.51753,
-3.33458
],
[
3.32227,
3.99187,
-2.22782
],
[
2.36995,
3.08094,
-1.72882
],
[
5.00478,
4.41521,
-3.57296
],
[
4.90682,
5.40939,
-2.69033
],
[
3.90385,
5.18818,
-1.74946
],
[
1.63638,
3.48333,
-0.553739
],
[
2.35773,
0.896206,
-4.00927
],
[
5.79827,
4.20197,
-4.16511
],
[
5.45271,
6.4046,
-2.86881
],
[
1.78527,
4.55558,
-0.526318
],
[
0.711161,
3.13348,
-0.484918
],
[
-0.703182,
1.12811,
-2.21058
],
[
-1.06746,
0.454989,
-3.39309
],
[
-2.40462,
0.0848172,
-3.42797
],
[
-3.24355,
0.433398,
-2.45205
],
[
-2.95384,
1.32655,
-1.39847
],
[
-1.59616,
1.65147,
-1.16824
],
[
-1.13254,
2.36809,
-0.280449
],
[
-0.195337,
0.0555899,
-4.15134
],
[
-3.98489,
1.32836,
-0.310319
],
[
0.355698,
1.3356,
-2.17993
],
[
-2.73537,
-0.605069,
-4.12843
],
[
-4.35207,
0.0451596,
-2.618
],
[
-3.58219,
0.608182,
0.463765
],
[
-5.0013,
0.84373,
-0.602272
],
[
-4.03581,
2.3284,
-0.00360103
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18871"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4452221146642137892063648
|
4452221146642137892063648186999824225329280279864810190642307877573679346430908958158908869958024695465881911936534712701502636161426760356675525408360312
| 2025-04-16T17:12:12
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.299023
|
[
[
-2.4033860761241383,
-0.6529463216624024,
-0.2439690503909715
],
[
1.9539735125295603,
-0.8213768376226965,
0.9306543794521914
],
[
-3.3837400550567995,
0.1919525068390929,
-0.4183543250988951
],
[
-0.8779756660337508,
0.14548873679168528,
0.0945471893755024
],
[
3.2806722529058696,
-0.7026719396052126,
-0.04135422104890463
],
[
1.7848274888549065,
-0.8521046416466567,
0.528790555784614
],
[
1.9471653482171674,
-1.6527968017087704,
0.5674800092847231
],
[
-0.20937793835050728,
4.260644627724206,
-0.3280255957508424
],
[
-0.5040079704054249,
1.7420834916400918,
0.30552613044201965
],
[
-1.849708861110974,
1.1043276155740671,
0.31934887220137265
],
[
0.02319398479689469,
-1.1706573489004144,
-0.7065226720315853
],
[
-1.4458416158431893,
1.2145851861517154,
-0.8760502998205645
],
[
0.20320288995506283,
-2.7953065107673094,
0.4300166672019206
],
[
0.7948510152667035,
0.912350391195751,
-0.16101655511640972
],
[
0.85671858230168,
-1.2629188163593168,
-0.4866146283308969
],
[
-2.773615785996233,
0.9641184584322792,
-1.025300872625626
],
[
1.8199871042975075,
1.0107652249981474,
-0.008201322878407495
],
[
-0.4796286711925113,
-0.389988997455439,
0.06025442236987428
],
[
2.322741852100205,
0.08995102800307853,
-0.19866353555874872
],
[
1.4951335927469935,
1.6059679059065197,
0.5850294621332932
],
[
0.5776575644701923,
-1.849331593407039,
-0.0844156001401678
],
[
1.0004055405762957,
-1.0761452844490718,
1.2757285726515522
],
[
-1.8346528442366883,
-0.6126393870868009,
-0.9867545206683888
],
[
-2.690716628569469,
0.23447014343154654,
0.6071928556368864
],
[
-0.14638030276788147,
0.7247789597737349,
0.08454178968251853
],
[
0.33968230052036086,
0.15179778026818258,
0.1352114441672447
],
[
-0.5063886597095675,
-0.774782107981509,
0.7975569353501005
],
[
0.1589702030533407,
0.790419203848063,
-0.5812351030419913
],
[
0.9505281482698332,
-0.10514494272776839,
-0.3560990829750475
],
[
-0.10685739119080281,
-0.7975612717604906,
-0.5972754850748208
],
[
-0.3945118734922709,
-0.06002329169608411,
0.9106548547332378
],
[
-1.3867927155617514,
0.972361974583782,
0.9823313820705282
],
[
1.188089718668453,
0.42769148395077083,
-1.0801261091871461
],
[
-1.8102561993822144,
-0.02227869865586487,
-1.0278723639869314
],
[
-1.3728381469265405,
-0.9779732896285187,
0.851970212924565
],
[
2.16373001950712,
-0.5330098830941415,
0.14829959800652176
],
[
2.3875885330731523,
0.15022322965555207,
1.15423536275326
],
[
0.24207490633259357,
-0.30476422313648616,
0.47357504228798847
],
[
-0.5297922665847176,
1.6258286654929914,
-2.012792583060325
],
[
-1.297857274872025,
-0.8979058081864633,
-0.576820637264911
],
[
-0.008326428318160706,
-0.6571699853823201,
-0.34909838204133564
],
[
-0.8369879150269101,
-0.6390307807207019,
0.10125821809515821
],
[
0.16661356000685928,
-0.8086711551798226,
0.8853345544656814
],
[
-0.05607629095905212,
1.390144760793267,
-0.5435950608562764
],
[
1.6335648216288572,
0.616438082588493,
0.15077568833924562
],
[
1.733983077031461,
0.9574056951484673,
-0.503509283210568
],
[
-1.6177759513986512,
-1.1436111572976146,
0.13883321412502223
],
[
1.0457904117186565,
1.180262497914396,
0.389473398260061
],
[
0.5914430131001909,
0.6831320743876051,
0.09932634726638678
],
[
-0.3559429722010053,
0.10256087577633204,
-0.4030012641128901
],
[
1.3347384452394795,
-1.3517285011477318,
0.17570007433818957
],
[
-1.9053927069297256,
0.4659646420534344,
-0.08330764728550764
],
[
-0.44354106392643766,
-0.09426879182846061,
0.051471023124809126
],
[
2.852282606882299,
1.4293285650778433,
4.346731046787663
],
[
0.09794129778780183,
0.40350905776956597,
-0.09510181626439099
],
[
-1.6203387699391765,
-0.3908168181989014,
0.22823221708544622
],
[
-0.2854945162861796,
-0.6264898818726504,
-0.06702399262979589
],
[
-1.3601454737148369,
-0.7789580711871362,
-1.4736596884954198
],
[
0.9090070187850152,
-1.1901018130894407,
-1.867600890380359
],
[
-1.3622226142916753,
0.44464684857590275,
-0.626685020340203
]
] |
[] | null | null | null | null | null | null | 5.391898
| 1.826252
| null |
CO_4262014722022234584373174
|
4262014722022234584373174844144099617989558933023568427396480466745942319194297403028484243171920679083543584069860935939242958466894867790578694665034823
|
11729333610867074897942594932894158503123333537955311393348593082276826210905894798053433956568734597297689137153781451574201523837020412872362988233496646
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.00736,
-2.62052,
-4.01793
],
[
0.172806,
-2.68102,
-3.4379
],
[
0.940104,
-3.8102,
-3.0953
],
[
0.0774952,
-4.88957,
-3.26538
],
[
-1.35022,
-4.97392,
-3.73238
],
[
-1.85787,
-3.72018,
-4.17652
],
[
0.349183,
-6.20148,
-2.94966
],
[
-0.696432,
-7.03437,
-3.33645
],
[
-1.7088,
-6.35552,
-3.83106
],
[
-3.05812,
-3.65481,
-4.76993
],
[
0.590095,
-1.67043,
-3.13374
],
[
1.23282,
-6.61696,
-2.51173
],
[
-0.752912,
-8.02483,
-3.10654
],
[
-3.66906,
-4.49619,
-4.66678
],
[
-3.56973,
-2.72822,
-4.7568
],
[
-1.11673,
-0.598225,
-6.04111
],
[
-0.271564,
0.46969,
-5.98638
],
[
-0.737322,
1.62038,
-6.69551
],
[
-2.01551,
1.87111,
-7.22324
],
[
-2.93505,
0.889568,
-7.1172
],
[
-2.54374,
-0.345209,
-6.53293
],
[
-3.41009,
-1.22169,
-6.60451
],
[
0.865623,
0.523891,
-5.43652
],
[
-4.31063,
1.06009,
-7.47447
],
[
-0.946029,
-1.48928,
-5.51008
],
[
-0.0636452,
2.36824,
-6.73841
],
[
-2.03445,
2.81729,
-7.82533
],
[
-4.51369,
1.90552,
-8.09835
],
[
-5.02315,
1.20817,
-6.60069
],
[
-4.73965,
0.193638,
-7.93512
],
[
-4.0647,
4.31929,
-6.47253
],
[
-3.32541,
5.35342,
-6.92857
],
[
-3.82362,
6.4823,
-7.46809
],
[
-5.1049,
6.4071,
-7.74861
],
[
-5.9685,
5.43408,
-7.25716
],
[
-5.45124,
4.39961,
-6.45414
],
[
-5.98024,
7.18222,
-8.59267
],
[
-7.24889,
6.66644,
-8.45814
],
[
-7.28602,
5.61041,
-7.59865
],
[
-6.16309,
3.54909,
-5.64885
],
[
-2.27883,
5.4646,
-6.60982
],
[
-5.5999,
8.03975,
-9.03309
],
[
-8.02272,
7.16035,
-9.09418
],
[
-7.03097,
3.08189,
-5.94869
],
[
-5.78834,
2.82474,
-5.0435
],
[
-2.23692,
3.34628,
-3.86675
],
[
-0.795662,
3.26283,
-3.95201
],
[
-0.391216,
1.98312,
-3.55935
],
[
-1.2321,
0.991588,
-3.06299
],
[
-2.58509,
1.12223,
-3.00353
],
[
-3.14382,
2.38392,
-3.49425
],
[
-4.33352,
2.57048,
-3.61051
],
[
-0.0389608,
4.12725,
-4.36595
],
[
-3.60591,
0.0430517,
-2.62644
],
[
-2.69215,
4.10212,
-4.36983
],
[
0.655797,
1.87338,
-3.67113
],
[
-0.634944,
0.181143,
-2.66874
],
[
-3.88662,
-0.490679,
-3.47485
],
[
-4.37066,
0.522042,
-1.86878
],
[
-2.9142,
-0.656585,
-2.01241
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7131"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4452457665730653452728389
|
4452457665730653452728389784813579959868443739675254049790287610471186522996920418485220951879155159782386636196648808045449080805226798525281864999291259
| 2025-04-16T21:37:17
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.232598
|
[
[
1.0481407461500687,
-1.1975474297291724,
-1.113369031237341
],
[
1.341607319297333,
-0.2769422477149046,
0.20725916823392432
],
[
-0.9844562231616575,
0.2757618768067304,
1.1325142831094528
],
[
0.4329541516001468,
0.6922732274898503,
-2.081745844672658
],
[
-0.5627576583699485,
-1.3542045914804555,
-0.7691491108848219
],
[
-0.6998142451581635,
0.1098178585640963,
0.0551964332909091
],
[
1.3795725922623026,
-0.20315432215869417,
2.696358298486936
],
[
-2.4186892683906573,
0.5486166240879652,
-1.0276555434674284
],
[
0.9137206968790098,
0.03794706004133112,
-1.037403794024282
],
[
0.37640866103689025,
0.6093437151903558,
0.3875194117383003
],
[
-0.4728465253424586,
0.3584459482781475,
0.1257602377221104
],
[
-1.0344029980343608,
0.4857950467671757,
0.48058268147832434
],
[
1.3574785813249504,
-0.5520900888104027,
0.0858782713647348
],
[
-0.17140919625722587,
0.06301628214730307,
0.442183767474349
],
[
-0.2037848362294088,
0.34213020418554935,
0.40239590122243774
],
[
0.4438836403472523,
-0.3652120494097571,
0.42547471095937256
],
[
1.521260465347101,
-1.39691389741215,
0.4583759238708306
],
[
0.1418643649876737,
-0.1148177397438347,
-1.7869740119979856
],
[
-1.2268875824283136,
1.6516606621865748,
1.2096980516421187
],
[
1.3453106137704438,
-0.5558671022601444,
-0.20160275452113094
],
[
-0.12629621804632174,
0.32821683144904396,
-0.47121169862540624
],
[
-0.7462962281292094,
0.2968394331486528,
-0.5284523157741893
],
[
-1.0352182431876917,
0.9079489346498407,
-0.4241824606631348
],
[
-2.979695016963022,
-1.0506471913555229,
-2.219192708395979
],
[
-0.0025866254335664847,
0.16023079755373096,
0.28232503393208525
],
[
0.2747853171868891,
-0.7467558876305557,
-0.0890937196689638
],
[
0.14827921687768844,
0.2865248473948577,
-0.043331147181628775
],
[
-1.100346790835993,
-0.6094694710916676,
1.5760033101112099
],
[
1.0738383141215602,
2.215506759564428,
1.1697033386146014
],
[
2.156644324929763,
-0.9193146662821862,
0.9036819068260225
],
[
0.15802313102415175,
0.7683165200899306,
-0.5450390855161661
],
[
2.214466021070814,
1.700198103682509,
-0.9256935259659635
],
[
-3.135892519212959,
-2.8916832316863785,
0.7052694494288582
],
[
-0.2619178866364661,
2.8748406137313878,
1.3907648674790458
],
[
-0.2912432955402812,
-0.9680082185521623,
0.1303433898633641
],
[
2.3072955582908143,
-0.18178839452583287,
-0.534579663655343
],
[
0.5918983361911472,
0.15238753208123065,
-0.26206532458972803
],
[
0.4951183291058032,
0.03434072770454218,
-0.45103871749085017
],
[
-0.4042826733831526,
1.7662199518711619,
1.0328548995251097
],
[
-1.1211051873732067,
-4.786920065482585,
-1.723142051056313
],
[
-0.5840277513331895,
-1.0274343865375353,
0.035269326625469485
],
[
-0.15347553744809653,
-0.10620302686294286,
0.2194570570201222
],
[
-0.8288788275974991,
-1.2950993178639472,
-0.2839451168538114
],
[
0.5721676689163772,
2.128206145591754,
1.357456899273
],
[
0.4029791484199008,
1.9744543788018103,
-0.06119021973204908
],
[
0.15304016184493457,
0.17857771627303295,
0.2119091010951849
],
[
-0.932605764127718,
1.8353379970783175,
0.3841547909166532
],
[
-2.408052053703842,
-0.6132204660790688,
-0.8983264399942992
],
[
0.46263861528425887,
-1.9899223546631521,
-1.152184240638762
],
[
-0.9844952508551679,
2.299988706783564,
1.8575751095585418
],
[
-0.3174174350136403,
-1.4357030883512305,
-0.5242199792334914
],
[
0.48574300984249497,
0.2850669462217197,
0.2573152206484571
],
[
1.623686478760302,
-1.119669835534097,
-0.636546017567198
],
[
2.979135620022705,
1.0525422026959788,
-2.16666576934119
],
[
0.9151213574349989,
0.22666980842190784,
0.15180862129415773
],
[
0.1927404326069667,
1.3885836530528461,
1.2665093641622858
],
[
-0.5901204079312229,
-0.318568318331162,
-0.3098391242159726
],
[
0.3537548195181814,
-0.7662437159234823,
2.5641454821044176
],
[
-1.9110040219744626,
0.11337978605849104,
-1.3112784650292584
],
[
-0.17352753273276986,
-1.3058059151170036,
-0.02662928910789969
]
] |
[] | null | null | null | null | null | null | 5.209674
| 1.756327
| null |
CO_1297773400801769726187839
|
129777340080176972618783940293828562751261624866768458020224470592049959705596954143592927817967893642790354124166271050914464263936062316225252152631106
|
10359438230379216821303509344221759899464289736893344235068995409960609633579653374663343209494966079638367809815436726426376846164723215785414285728176806
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.67552,
0.356015,
-7.93831
],
[
-7.05928,
0.768224,
-6.73165
],
[
-8.21863,
1.26457,
-6.37581
],
[
-9.0642,
1.29439,
-7.39757
],
[
-8.75382,
0.943435,
-8.73047
],
[
-7.50583,
0.310549,
-8.99582
],
[
-10.3594,
1.76554,
-7.51942
],
[
-10.7988,
1.53536,
-8.75664
],
[
-9.89381,
1.01509,
-9.525
],
[
-7.21176,
-0.404532,
-10.1404
],
[
-6.25401,
0.612974,
-5.99141
],
[
-10.8292,
1.98257,
-6.67018
],
[
-11.8618,
1.83493,
-9.02209
],
[
-7.72984,
-0.205915,
-10.9962
],
[
-6.2442,
-0.71219,
-10.3199
],
[
-4.19222,
-1.09278,
-7.91508
],
[
-3.6462,
-1.43958,
-6.70732
],
[
-2.55431,
-2.35683,
-6.78359
],
[
-1.98485,
-2.86123,
-8.01668
],
[
-2.44388,
-2.32447,
-9.19125
],
[
-3.54295,
-1.3755,
-9.13086
],
[
-3.93483,
-0.816804,
-10.1498
],
[
-3.92018,
-1.11246,
-5.5485
],
[
-1.78038,
-2.62449,
-10.5479
],
[
-5.07617,
-0.515811,
-7.98933
],
[
-1.97694,
-2.17078,
-5.96198
],
[
-1.24435,
-3.65462,
-7.90573
],
[
-1.74782,
-1.83485,
-11.3945
],
[
-2.27793,
-3.61368,
-11.0763
],
[
-0.754156,
-2.77959,
-10.5193
],
[
1.97907,
2.02289,
-2.57526
],
[
2.88293,
1.66296,
-3.50081
],
[
4.09703,
2.32967,
-4.00459
],
[
4.2044,
3.41711,
-3.32263
],
[
3.26746,
3.99122,
-2.39258
],
[
2.06586,
3.29939,
-2.02245
],
[
5.2298,
4.36048,
-3.33606
],
[
4.93146,
5.36447,
-2.41411
],
[
3.78069,
5.11494,
-1.85059
],
[
1.15946,
3.74081,
-1.12923
],
[
2.77048,
0.770706,
-4.07107
],
[
6.01988,
4.34864,
-3.98008
],
[
5.60007,
6.26181,
-2.21673
],
[
1.28568,
4.5305,
-0.596367
],
[
0.540673,
2.90629,
-0.793689
],
[
-0.692579,
0.54587,
-1.9313
],
[
-1.12908,
-0.318545,
-2.93543
],
[
-2.48467,
-0.358823,
-3.01859
],
[
-3.31394,
0.512629,
-2.30624
],
[
-2.88086,
1.24392,
-1.28614
],
[
-1.45915,
1.40093,
-1.09177
],
[
-0.939293,
2.1703,
-0.291402
],
[
-0.453925,
-0.827245,
-3.79452
],
[
-3.92991,
2.05808,
-0.42383
],
[
0.274896,
0.818626,
-2.0667
],
[
-2.8436,
-0.964021,
-3.83573
],
[
-4.35022,
0.52915,
-2.57659
],
[
-4.0551,
1.60595,
0.495443
],
[
-4.86731,
1.88979,
-0.842391
],
[
-3.69906,
3.16917,
-0.34077
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18987"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4463213189873413804311901
|
4463213189873413804311901340747682493134130125815524900020551215742516233234091750920411465892206418406316514880110715939092561191384253886266889983932342
| 2025-04-16T21:51:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.889958
|
[
[
-0.49956748616600416,
-0.7388506114894775,
-1.4804244887039124
],
[
0.703868788872869,
1.366437605190813,
-2.431056710823107
],
[
-0.7344578277643474,
-1.362365715834547,
0.47926874913013634
],
[
2.4046436351372553,
2.0666074360009614,
0.7619463332269335
],
[
1.050087794415205,
1.0008088267425712,
-1.2249448705735673
],
[
-1.0292686881325304,
-0.4325742820499776,
2.700490897588663
],
[
-0.653878649896265,
-0.4001197194086956,
-2.6766232948017765
],
[
-1.172786526401934,
-0.29340586340180375,
2.5490894652301317
],
[
1.6601600265510907,
-0.07366737334736677,
0.3347717493946577
],
[
-1.3825040056859828,
-1.0159992723389488,
-0.38799858508640184
],
[
-0.041661325632728625,
-0.1742248275234914,
1.5567669936209068
],
[
-0.2656237829558107,
-0.221636536882166,
0.2218295071445236
],
[
-1.4379753673956215,
-0.5569685504992193,
-0.7044238494027965
],
[
0.8169059985105452,
0.40367080587711524,
0.9076193674601962
],
[
0.6141788127752719,
0.5283135506417073,
-0.5702076114200704
],
[
-1.6935287045025973,
-1.6780607286412559,
1.5093917101095085
],
[
-0.5660576666767837,
0.3237221420797475,
-0.28172010468267195
],
[
1.0405216730947344,
1.2233577443708057,
1.50073623497095
],
[
0.660448311637205,
-1.0946314019418946,
-2.842972333774842
],
[
-1.5929933660194624,
0.1853707031490609,
1.651174984222888
],
[
1.9657381939177914,
1.5755479870202536,
0.30143125811068655
],
[
-0.9510615267478105,
-1.1807134845949623,
-1.4548396674025623
],
[
0.4900273833078736,
-0.09113313347540869,
0.03698528758091986
],
[
0.994516695266595,
0.7598778654708751,
-1.522001991523801
],
[
-0.09052950514911245,
0.1710978419912196,
-0.9033913673298885
],
[
-0.11400813192401064,
0.026911112419149646,
0.10595541782967047
],
[
0.08322785733433057,
0.6210693688850762,
1.0147503861466118
],
[
-0.8687391119029243,
-1.2684173847339117,
0.3309002021984127
],
[
0.011035036975999557,
0.22040109356203805,
0.8203100806667418
],
[
0.6028087447325364,
0.03870979126483865,
-0.3566927375574465
],
[
2.323032391596339,
0.47556979106741587,
4.33844850294265
],
[
-2.1900867218579005,
-1.7552791884570422,
-5.663568789936978
],
[
0.17525559227320847,
0.18177408437154569,
1.0213027022459913
],
[
-0.20079791675273592,
-1.1841088939303785,
-0.32887596582833306
],
[
0.37748712630089803,
-0.1906888768514296,
-0.23306427918308933
],
[
-0.5431874382796107,
-0.4532286047378302,
1.5595639783224948
],
[
-0.0044237890594190175,
-0.5840320877435796,
0.7479700825397723
],
[
1.2876840560969456,
0.8058047879119935,
-0.2062266689200512
],
[
-0.24476261349235234,
0.43700609346861824,
0.2794061960985363
],
[
-0.06361037037074119,
1.7442516968351214,
0.25221386746559127
],
[
-0.09284818378467717,
1.2659803220946986,
-0.0544007019843332
],
[
-0.11121938640216347,
0.011759954700905777,
-0.10245940377320464
],
[
-0.5144066825207871,
-0.13903919361855005,
0.05151135174143668
],
[
0.03830555108827732,
-0.9182349000950615,
-0.7372374668243755
],
[
-0.3391675686070608,
0.23577843844622742,
-0.6340222267201834
],
[
-1.3459524025081726,
-0.4471619666021372,
-2.4599198583793416
],
[
0.18680258585985843,
0.9632425035334872,
1.4326632646677988
],
[
-0.7874140714477519,
-2.239630210564328,
2.280843454911452
],
[
2.147837075427552,
-0.09144882415180502,
-2.351544289910979
],
[
-2.012068402525185,
-0.3658967686103475,
-0.9806315091976251
],
[
-0.16803546897375973,
0.24092228845091582,
-0.07608925855021491
],
[
0.17666145652166573,
-0.05045413488834021,
0.4734536227970669
],
[
0.4362428852399678,
0.7380136842841959,
-0.45816777617210774
],
[
0.7243670007866794,
-1.2759107018879345,
-0.8349844934267026
],
[
0.7994259282282161,
-0.7791879009378092,
0.7506933482647296
],
[
0.6827417974524999,
1.0936687188353014,
0.5437294895783682
],
[
-0.8134021789153774,
0.770753582729144,
0.01866148192899689
],
[
-0.6558343709821819,
-0.1601765924238552,
0.7049919191638944
],
[
0.8304572809794806,
1.524764284942269,
0.005112280937048736
],
[
-0.10261768275244182,
0.21604777117145751,
0.7145363584324149
]
] |
[] | null | null | null | null | null | null | 6.320878
| 1.692773
| null |
CO_8213462313328299355285578
|
8213462313328299355285578109121588438022859798412464109726684748155523198851391861975673677933637349751455507998602454034563937014398348281155298142784021
|
13075613698459853065699594568853105789881588084058936434261538704772461481281560481754769719884305159846660763250244330018564416793330302409253437246653123
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.79791,
-3.37679,
-6.95021
],
[
-6.44149,
-3.95851,
-5.88099
],
[
-7.63915,
-4.4949,
-5.82702
],
[
-8.22173,
-4.69138,
-7.03617
],
[
-7.65187,
-4.19043,
-8.21823
],
[
-6.38833,
-3.49284,
-8.21963
],
[
-9.43089,
-5.14511,
-7.35909
],
[
-9.49267,
-4.97646,
-8.80972
],
[
-8.50911,
-4.3406,
-9.31298
],
[
-5.84134,
-2.89341,
-9.28645
],
[
-5.78707,
-3.83775,
-5.05449
],
[
-10.0995,
-5.5947,
-6.76117
],
[
-10.3363,
-5.29297,
-9.33625
],
[
-6.29411,
-3.12898,
-10.1966
],
[
-4.86284,
-2.64499,
-9.16066
],
[
-3.06833,
-1.60889,
-6.90569
],
[
-2.64742,
-1.01232,
-5.74
],
[
-1.68019,
-0.100975,
-5.99498
],
[
-1.11433,
0.109173,
-7.19231
],
[
-1.4799,
-0.562922,
-8.33525
],
[
-2.69533,
-1.40441,
-8.19988
],
[
-3.30619,
-1.83356,
-9.15243
],
[
-3.17871,
-1.21572,
-4.64709
],
[
-0.743672,
-0.568605,
-9.59385
],
[
-3.84161,
-2.26698,
-6.66029
],
[
-1.31045,
0.445549,
-5.19958
],
[
-0.216063,
0.691184,
-7.36795
],
[
0.010278,
0.297078,
-9.71074
],
[
-1.34933,
-0.601603,
-10.5374
],
[
-0.242057,
-1.54473,
-9.58734
],
[
-0.032361,
4.87292,
-3.90557
],
[
-0.562582,
4.70015,
-5.02092
],
[
-0.894936,
5.62737,
-5.97856
],
[
-0.688727,
6.86974,
-5.47704
],
[
-0.156779,
7.18557,
-4.2003
],
[
0.328775,
6.09723,
-3.43892
],
[
-1.02215,
8.08391,
-6.04961
],
[
-0.77937,
9.02443,
-5.07318
],
[
-0.190932,
8.53834,
-3.99861
],
[
0.953501,
6.0814,
-2.2212
],
[
-0.732077,
3.60364,
-5.27033
],
[
-1.46082,
8.21225,
-6.94968
],
[
-0.74713,
10.0922,
-5.29988
],
[
1.00379,
6.98559,
-1.70265
],
[
1.07178,
5.23601,
-1.60835
],
[
0.279859,
2.68769,
-2.24248
],
[
-0.320598,
1.59527,
-2.94119
],
[
-0.678126,
0.572295,
-2.13761
],
[
-0.494321,
0.537034,
-0.690922
],
[
0.245785,
1.5319,
-0.0791032
],
[
0.534398,
2.74272,
-0.888065
],
[
0.954421,
3.81374,
-0.422723
],
[
-0.586742,
1.56192,
-4.14123
],
[
0.293223,
1.57834,
1.41637
],
[
0.128875,
3.63811,
-2.90042
],
[
-1.20364,
-0.224186,
-2.58934
],
[
-0.501072,
-0.498363,
-0.28537
],
[
1.37028,
1.74819,
1.64745
],
[
-0.156258,
0.582747,
1.78235
],
[
-0.308277,
2.44459,
1.66992
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13602"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4463539995849533041483796
|
4463539995849533041483796842568177323731502050490072234114023784238470411878961469291936965244976350183918235538593006516625762563517673126398223908722327
| 2025-04-16T21:30:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.846956
|
[
[
-1.4688245909105033,
-0.08462938517239772,
-0.21582010962597944
],
[
0.7904495587207935,
0.41682140402600915,
1.2616959486293202
],
[
-0.05591020644111285,
0.1878060312241182,
-1.2083060639069099
],
[
0.5288425927092946,
-0.38955579005747215,
0.5733515089528635
],
[
0.23890455669642122,
-2.4058231387633513,
2.6541780346228294
],
[
-2.0502418231888773,
0.48251238410190084,
-1.3312996718001622
],
[
1.2502478251995635,
-0.3593943212304535,
0.41751132691906756
],
[
-1.4334958554626902,
-1.1101210598551865,
0.6713760658201545
],
[
1.2015152452360767,
1.5959681435470428,
-1.1843734149641723
],
[
2.688500722860149,
1.6026635611892945,
0.019971294687314307
],
[
0.056961785960702234,
-0.3581935691934461,
0.00215276757404105
],
[
-0.7628352973568956,
1.2969032645862115,
-0.8030901950078162
],
[
0.048759899348944036,
0.604682074021042,
-0.9494397092619284
],
[
-1.2558678130650802,
-1.3606571701408638,
0.17429681193596638
],
[
-0.05065794617667299,
-0.14607632039953833,
-0.11689141119236109
],
[
0.9193970580795974,
-0.2140040209546226,
0.19976845292613585
],
[
1.2301659086831989,
-1.4014974831944425,
2.691380099359148
],
[
-0.2504962153100888,
2.8189703022658636,
0.11784325327297909
],
[
0.8082722054239372,
-3.991388233784642,
0.458623099263064
],
[
0.3580574059071982,
0.882823772849837,
0.6900920130636504
],
[
0.5818465369069896,
0.2549310622160025,
0.018097488393665775
],
[
0.5420122710639047,
0.6737437458931268,
0.4148687184273654
],
[
-3.1016175314899304,
-0.6966443291630301,
-2.18125779030374
],
[
-1.306213537693669,
-0.3929039325196369,
-2.858245171168631
],
[
0.19478548374691868,
0.7871755688762986,
-0.5049012709457771
],
[
-0.40265001487129526,
-0.2840916875249954,
-0.8294902614624974
],
[
0.269078167472532,
1.4155387800374544,
-0.1486256960678542
],
[
-0.5457372475889657,
-0.336987221462939,
0.7335385087616548
],
[
0.44281688339129777,
1.378792038392092,
1.3039716135220083
],
[
0.3148099514460976,
-0.663162904541382,
0.1266587419549307
],
[
-0.6002806174751318,
1.064684151788145,
-1.0072874238653198
],
[
0.13507961729138687,
-1.3626128912267805,
-0.8228598899760967
],
[
-0.9431389049651722,
-0.11752582803242675,
1.5972257025601602
],
[
2.2224927167028135,
0.7434558793237206,
-1.4964605343263515
],
[
-0.7471982014903416,
-1.0568265761613573,
2.9616468769195956
],
[
-0.5170735749106735,
-1.0180807493261774,
-1.2890066612659137
],
[
-0.8094386998188631,
-1.1011403539373736,
0.8550837555846275
],
[
0.5229667566307642,
-0.0545026076284996,
-1.1263002070204977
],
[
-0.07005167436413531,
0.25675885919541247,
1.5928632737077604
],
[
1.5271970111710922,
3.1403199942212097,
1.9881314171720579
],
[
-0.7617772132217211,
-0.04840388005592016,
0.07597044090552728
],
[
0.4248038682720303,
0.9345788308551951,
-0.5251566438777442
],
[
-0.2565346667782464,
0.41983000555463224,
-0.4949882367941014
],
[
0.00834208275966882,
-0.03192283199925291,
-0.945029579895238
],
[
-0.18236253526147672,
-1.666378439050436,
-1.845832110222261
],
[
1.2227679925577575,
-1.852852758643767,
-0.15584451844418595
],
[
-1.4115319368370398,
-1.6472115051263738,
0.3371719525455555
],
[
-0.5421076720924861,
3.7646416708988304,
-1.230417420485822
],
[
-0.23246758911341717,
-1.4674846400999753,
0.8936604624145953
],
[
-1.5753528485527009,
-0.788593575073848,
0.5906190951260796
],
[
-0.24851274119767566,
2.8054493746696587,
1.22220425920705
],
[
0.036904717075872555,
-0.2821728259273941,
-0.31124021841300076
],
[
0.38224807126814414,
0.027791837369370694,
0.28238400911339007
],
[
-1.1993990769657277,
0.16889841464138153,
0.8841984149434858
],
[
0.004482764240723824,
0.11815677574418039,
-0.17644420236112376
],
[
1.491885621364839,
-0.7950808450173767,
-0.6860027780658245
],
[
0.3017612589413701,
0.09970795138071199,
0.13629598040579854
],
[
1.457250711579435,
-0.6436143665029946,
-0.29191847463801346
],
[
0.876674742916733,
0.3531247390885057,
-0.31066954680566894
],
[
-0.2985132875592157,
-0.16719593992224424,
-0.8996447087528773
]
] |
[] | null | null | null | null | null | null | 4.098148
| 1.732816
| null |
CO_3812087678861412184786466
|
3812087678861412184786466580467470026250712213604262613063536324297089635860454874599077959125316654839318688165543315317550431586581653280617504474245852
|
3339910055644696024866122979105040900115550880828878839237944902081272949476649219210669286373873696155121388292780878304976170649310528930866348076914036
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0746501,
-2.58138,
-5.00065
],
[
1.28696,
-2.7334,
-4.49538
],
[
1.63936,
-3.50746,
-3.43452
],
[
0.594044,
-4.20885,
-3.00261
],
[
-0.749872,
-4.117,
-3.41444
],
[
-0.970811,
-3.26417,
-4.46407
],
[
0.62521,
-5.14097,
-1.96369
],
[
-0.65154,
-5.52975,
-1.75993
],
[
-1.56469,
-5.02552,
-2.56222
],
[
-2.29184,
-3.11826,
-4.94203
],
[
2.03498,
-2.03371,
-4.89152
],
[
1.41702,
-5.67626,
-1.51966
],
[
-0.870724,
-6.2417,
-0.916763
],
[
-2.75919,
-3.97643,
-4.88958
],
[
-2.39794,
-2.60913,
-5.82695
],
[
-0.766405,
-0.399347,
-6.59883
],
[
0.165777,
0.672117,
-6.52839
],
[
-0.171083,
1.74783,
-7.27283
],
[
-1.36534,
1.92242,
-7.98737
],
[
-2.11709,
0.77795,
-8.20607
],
[
-1.88529,
-0.470907,
-7.46402
],
[
-2.57773,
-1.49917,
-7.57486
],
[
1.19363,
0.742168,
-5.73344
],
[
-3.22387,
0.859217,
-9.14229
],
[
-0.517382,
-1.28517,
-6.02159
],
[
0.321024,
2.56217,
-6.84753
],
[
-1.57616,
2.74268,
-8.61779
],
[
-4.21502,
0.906297,
-8.71441
],
[
-3.30588,
-0.0229882,
-9.91518
],
[
-3.20701,
1.82281,
-9.71879
],
[
-4.98322,
5.09299,
-5.18833
],
[
-4.54707,
5.92235,
-6.21759
],
[
-4.9215,
5.9294,
-7.53379
],
[
-5.90861,
4.99014,
-7.75962
],
[
-6.26756,
4.00056,
-6.89404
],
[
-5.9713,
4.20047,
-5.4692
],
[
-6.34127,
4.51483,
-9.00833
],
[
-6.96271,
3.29885,
-8.7427
],
[
-6.918,
2.94063,
-7.5063
],
[
-6.63036,
3.53381,
-4.45948
],
[
-3.61114,
6.48488,
-6.00701
],
[
-6.37789,
4.87713,
-9.93456
],
[
-7.26884,
2.57817,
-9.4931
],
[
-7.16053,
2.67995,
-4.37512
],
[
-6.4101,
4.03327,
-3.51367
],
[
-2.89446,
3.88694,
-3.62478
],
[
-1.65888,
3.49342,
-4.16392
],
[
-1.31199,
2.08673,
-3.75915
],
[
-2.15855,
1.24437,
-3.18741
],
[
-3.31827,
1.66442,
-2.65086
],
[
-3.75169,
2.97794,
-2.93042
],
[
-4.77924,
3.47324,
-2.43324
],
[
-0.995671,
4.1123,
-4.97212
],
[
-4.2649,
0.913034,
-1.742
],
[
-3.3935,
4.71273,
-3.97329
],
[
-0.429914,
1.82945,
-4.10499
],
[
-1.87336,
0.190638,
-3.13127
],
[
-5.32849,
0.745941,
-2.13031
],
[
-4.6512,
1.56372,
-0.917654
],
[
-3.80613,
0.0887906,
-1.15635
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6277"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4463184035001696481095218
|
4463184035001696481095218316196476242010975085977923667492966324624355360648197216270961301975029507889308843888384159902682878053165765855281036965296911
| 2025-04-16T18:35:01
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.310515
|
[
[
2.7023772361083385,
1.1132866394399297,
2.3428627963100803
],
[
-0.4666237764327234,
0.876605360350492,
-0.4636663445467029
],
[
-0.9455542855524351,
0.8533058273247034,
-0.30070967942178073
],
[
1.1157410477207035,
0.3861751245173819,
-0.28127562261769085
],
[
-1.624705535201966,
-1.0548751914858308,
-0.04638398009623053
],
[
0.08203534447706425,
-0.3951436884861026,
-2.3004006657706193
],
[
-0.4837395882422876,
-0.41091781492098234,
0.12371692114631445
],
[
-0.07621501445152662,
1.9392167079721885,
-1.8278013158203945
],
[
-0.9938488880665258,
0.7994606195113366,
-0.045684517100313966
],
[
0.6722693663605066,
-1.2883865545801352,
1.0074738895120923
],
[
0.2275305858843346,
1.0675591918767544,
-0.6827808251460105
],
[
2.5450652763881565,
-0.9553068725196787,
2.081338222095993
],
[
-0.5257507321011823,
-3.897578667816489,
1.6183093298766282
],
[
-1.1377266483983042,
-1.424493467492927,
-0.1069081271923665
],
[
-1.4067055120729035,
2.587150139223682,
-1.2832956087822054
],
[
1.6212407433003087,
0.4073008150146339,
-1.2431404485702562
],
[
-1.899282704690132,
1.7413376290530014,
-0.648978506155498
],
[
0.6398286802324729,
-2.3638293405460176,
2.4591739957922516
],
[
-0.45175422520521,
3.0841244519764306,
-3.504743250581015
],
[
-2.1603779742756037,
-1.2501437513502018,
0.8715534422460729
],
[
-0.4673739754302037,
-0.8805168025223254,
0.28589650152933804
],
[
0.17909721823776206,
-0.4280891327835392,
0.8427249859729585
],
[
2.073155415689951,
-0.9729083622929294,
1.140419559250531
],
[
-1.014685339990761,
-0.6129993091491759,
0.800076389786725
],
[
-0.36563571670486594,
-0.4193018307691231,
0.36067399593656
],
[
1.2673549641883475,
1.0150192435907954,
-0.6194302057576339
],
[
0.41302054031912216,
0.3853486046970366,
0.7053214863535389
],
[
0.31267123384172035,
0.15244607362149645,
0.276242351077949
],
[
0.9213310971135639,
-0.46256489630762787,
-1.4810445953896907
],
[
-0.777483691654516,
0.5137735666038383,
0.023997478278068786
],
[
-0.9631904666088065,
0.986975677598282,
-1.1241666931085885
],
[
1.9030553817294837,
-2.169454081221998,
1.1962118153290342
],
[
-0.22409137880397859,
0.6972123989241278,
-0.18920972726738036
],
[
-2.650808643749753,
-1.9424343244816122,
-0.8126086158139965
],
[
2.5275938789266075,
0.7798903994209989,
2.152494380186476
],
[
-0.47175808633455363,
0.2416299906265735,
-1.6259153937007926
],
[
0.4186817240833446,
0.43904420635194613,
0.4004800751121096
],
[
0.7872492878529296,
1.157830246966619,
-0.3844076036423937
],
[
-1.6982120277238617,
-1.4942446286170314,
-0.046929066882260985
],
[
3.1874784572131043,
0.5169738374717022,
1.9740077285316346
],
[
0.24857431822521453,
0.5183788344380814,
0.45402216783921107
],
[
-0.13520970960308867,
-0.011517072354958554,
-0.21459594097286566
],
[
-0.3808335341989068,
0.3663555608296157,
-0.49322331776534734
],
[
-1.3646726861620588,
-0.11406797438739345,
-0.2649763568845749
],
[
-1.4580442746808162,
-0.3053210182305698,
-1.1085816341667154
],
[
1.3542522919947462,
-0.5600777567488919,
2.422947623393696
],
[
0.07596220172578616,
2.5403906259876723,
-2.972587640333715
],
[
0.3838846325493525,
1.2992709446591841,
-2.4924299270736165
],
[
0.02105799913106317,
-0.20095966486028513,
0.8069799551276996
],
[
-0.1371979537669309,
0.43120267544360186,
0.3008250279381563
],
[
0.802196894467464,
0.13134813615074084,
0.05710055109318413
],
[
0.4731197191970323,
-0.09193190026925764,
0.5204733206564801
],
[
-0.8045732473612165,
-2.2092276373196222,
2.014123861050073
],
[
0.45778617205778255,
-1.4394887746217522,
-0.8030078032104052
],
[
0.08376036853022985,
0.0968632661648331,
-0.2265696373418975
],
[
-0.6733057684437308,
-0.29946729784502873,
0.6175482036483481
],
[
-0.30704170587334534,
-0.6461555029915694,
-0.1949077705199183
],
[
-1.32236232998625,
1.430395322033798,
0.3724373764016739
],
[
-0.8074135961667054,
-0.8294165424858664,
-0.5416827038742602
],
[
0.6988168707684499,
0.5749342987452352,
0.1026090099316617
]
] |
[] | null | null | null | null | null | null | 4.690323
| 1.846475
| null |
CO_2600543126938770880857761
|
2600543126938770880857761376514353822577879637057097117942940459893480806349486395923884569251895756739374732486880558904634021646483031233754626366371414
|
6971886470765970347035501691264612580981980833189097589270692822094840235622204940141304721494449278921122599108116093134535544140930439168603901971195266
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.722118,
-3.16751,
-4.50607
],
[
0.486585,
-3.28289,
-3.79865
],
[
1.03753,
-4.28374,
-3.10174
],
[
0.137435,
-5.26379,
-3.08819
],
[
-1.03801,
-5.34604,
-3.76108
],
[
-1.52399,
-4.20561,
-4.36294
],
[
0.256335,
-6.43123,
-2.47415
],
[
-0.82804,
-7.16839,
-2.73661
],
[
-1.62727,
-6.58981,
-3.58549
],
[
-2.6273,
-4.23134,
-5.10135
],
[
1.11143,
-2.42108,
-3.73338
],
[
0.988731,
-6.63303,
-1.90224
],
[
-0.97399,
-8.07068,
-2.35065
],
[
-3.04103,
-5.10459,
-5.23922
],
[
-3.06116,
-3.42673,
-5.38612
],
[
-1.94822,
-0.619251,
-5.72593
],
[
-0.792577,
0.013552,
-6.26699
],
[
-1.074,
1.1488,
-7.1001
],
[
-2.22767,
1.18587,
-7.7129
],
[
-3.24795,
0.412053,
-7.49589
],
[
-3.09027,
-0.663118,
-6.56031
],
[
-3.86935,
-1.61914,
-6.55339
],
[
0.344731,
-0.298393,
-6.12306
],
[
-4.56208,
0.430566,
-8.18746
],
[
-1.59259,
-1.50416,
-5.32698
],
[
-0.316718,
1.7529,
-7.23006
],
[
-2.33757,
1.80222,
-8.63017
],
[
-4.69492,
1.08865,
-9.05784
],
[
-5.35898,
0.662618,
-7.36785
],
[
-4.64939,
-0.628823,
-8.51925
],
[
-3.8892,
5.37177,
-5.59792
],
[
-3.18698,
6.4985,
-5.94029
],
[
-3.40013,
7.50733,
-6.75046
],
[
-4.57183,
7.35414,
-7.33621
],
[
-5.44574,
6.16863,
-7.25162
],
[
-5.07388,
5.2017,
-6.24334
],
[
-5.28284,
8.15687,
-8.20056
],
[
-6.47534,
7.51241,
-8.50223
],
[
-6.55284,
6.34613,
-7.97021
],
[
-5.74811,
4.03245,
-6.0212
],
[
-2.17235,
6.37836,
-5.57151
],
[
-5.01812,
9.11718,
-8.39235
],
[
-7.23339,
7.96553,
-9.09993
],
[
-6.69643,
3.89471,
-6.23403
],
[
-5.28212,
3.60123,
-5.17564
],
[
-2.67281,
2.85533,
-4.56013
],
[
-1.43983,
3.39338,
-4.07944
],
[
-0.867518,
2.9023,
-2.90442
],
[
-1.36197,
1.76604,
-2.36333
],
[
-2.50546,
1.16205,
-2.77652
],
[
-3.3558,
1.80332,
-3.87916
],
[
-4.50536,
1.51701,
-4.21473
],
[
-0.905183,
4.32933,
-4.76653
],
[
-2.97143,
-0.0171391,
-1.97609
],
[
-3.20566,
3.57081,
-5.08051
],
[
0.13407,
3.1701,
-2.92109
],
[
-0.797069,
1.51787,
-1.45647
],
[
-2.44317,
-1.00073,
-2.34094
],
[
-4.04458,
-0.00505683,
-2.05469
],
[
-2.85558,
-0.0174134,
-0.888274
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7394"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4463623036540903510765488
|
4463623036540903510765488665160124411727497464526628423186691384513743764049410384619198719120145913736226208287432612962254671028644436637192455418477852
| 2025-04-16T17:30:38
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.863045
|
[
[
1.1029399642492481,
1.2823892990106833,
-0.1322804643846036
],
[
-1.4443498906690087,
-2.0188895760687484,
0.16892963679618997
],
[
0.7244493925840905,
0.28379030700288627,
-1.5821306579923635
],
[
0.21034452422645153,
1.5696417960689928,
1.8216306038353403
],
[
1.4523765863010085,
1.0147894138401221,
-1.5047474145817548
],
[
-1.6523805063113244,
-1.940556658782717,
-0.402922341443791
],
[
-1.1593046264992393,
-0.4449503973032069,
1.6533952263425984
],
[
0.33919705619771323,
1.5187583565520368,
-1.1570583659171885
],
[
-1.0398018289699844,
-1.7112863050498905,
1.121942114578488
],
[
0.4508218969713473,
-0.4033551152007189,
0.19294164204906547
],
[
0.23150577328890204,
0.03452385431531439,
0.7686460872795752
],
[
0.7459146240148841,
0.22767628927344058,
-1.5378992720137583
],
[
0.27010242760666403,
-0.7415175038793639,
-0.008325821220706096
],
[
-0.3291170702460204,
0.32725848475284086,
0.7413397110533715
],
[
-0.06824859492394865,
1.0911319187571167,
0.19518790263111618
],
[
0.3984029345352712,
-0.2029461744599713,
0.4260653300544986
],
[
-0.6548283237716881,
0.7118174291178476,
2.119195084801211
],
[
-0.22875952458887744,
1.2290687968545138,
-1.4228239494927544
],
[
1.0657032082298088,
-3.340102757301633,
-0.17364548309537947
],
[
-0.6602228182969219,
5.1608487334174,
0.043530622059571505
],
[
-1.6701814709625182,
0.9554499740625506,
-2.016920845751662
],
[
2.0145444928579086,
-2.7191851627802084,
0.5434996598276951
],
[
0.361912474743961,
-0.1361689235813698,
-0.7656322820584838
],
[
-0.40382474844596233,
-1.12280072383572,
-1.2290514512129533
],
[
-0.416304937548553,
-0.2092244294226992,
0.20494525964978863
],
[
-0.45881390132022665,
0.4509910169765596,
0.25241941331808004
],
[
0.11701933529886782,
-0.5702292934720208,
1.1557400971586107
],
[
0.9296353230105274,
-0.0698461285116465,
-0.13761771829268862
],
[
0.4704745088590961,
0.26333415826985945,
0.7761784321271081
],
[
-0.7423674403158156,
-0.5051354371068403,
-0.08580672059329884
],
[
1.2865609258059203,
0.7483343410125373,
-0.01545912958414588
],
[
-1.2232926982149548,
-2.526470748635582,
-1.1327007487562253
],
[
0.6517407995739659,
0.7410404987364574,
1.0931700316404445
],
[
0.44690178197873365,
0.9172375257053478,
-0.5717296914669813
],
[
0.06543209637560511,
-3.0049112433812173,
0.6731583304904688
],
[
-1.4900513197698442,
0.9630300194243742,
-0.7328099918161249
],
[
0.4176873851809039,
-0.2152346942233214,
2.0972658574586807
],
[
-1.7125828917565182,
-0.22606401189041656,
-2.1115153020004156
],
[
0.5769897572701231,
1.0710109745472416,
-0.13965886666328955
],
[
0.4371752134738306,
0.09364434873229205,
0.504818879148366
],
[
-0.08401621674324335,
0.29354679673948075,
-0.445982462976041
],
[
0.043950386585329244,
0.3519495718727996,
-0.4982405445866459
],
[
0.6757645131348945,
-0.19500794159992874,
0.781863466148476
],
[
-0.029532949505083412,
0.33929852820084067,
-0.011993513764514373
],
[
0.08763538485478685,
0.355044467968185,
0.5705328421993249
],
[
0.5844917472449258,
-0.5119696198815737,
-0.4662465087287882
],
[
0.18758140516591312,
-3.3205065187489544,
-1.3861379175928523
],
[
2.026447939378622,
-2.673388332650792,
-2.5849559155663124
],
[
2.3701995274090146,
4.685448062355197,
-3.316079043740704
],
[
-0.03717548254062786,
-0.2214400974914963,
-0.9502202631321391
],
[
0.029511961278795525,
1.1163221267129713,
-0.8113033562865886
],
[
-0.7486552353814016,
-0.5148446599701831,
1.6740061849265502
],
[
-1.1576611269614068,
1.9062383069557873,
1.0979661015318503
],
[
-1.8280224727502874,
-0.5398614115104353,
0.0937345460684053
],
[
-0.10574596920783061,
0.7345488923825386,
0.4052791804907882
],
[
-0.0024505402027056437,
-0.5090468792786738,
0.38641232616571813
],
[
-3.449250206819426,
-0.7329834482317272,
5.28872947582025
],
[
1.0922160213546317,
0.8416929203001244,
0.9519635001089429
],
[
0.3620560099278719,
0.2750294570918494,
-0.43130024467737826
],
[
0.5692796195965978,
-0.22694170135336453,
-0.04129229710853458
]
] |
[] | null | null | null | null | null | null | 6.356513
| 1.82756
| null |
CO_6597103546837014514803781
|
6597103546837014514803781524195808121057991739260442071702753923433208446970420803941548398247583853449623038286301120093580051867223580787848343103115735
|
558448393510005935253286925573428217963174255673214656313996408831820242735916335492401440508383073180282079271887152636867800028904396056964030795467351
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.568936,
-1.29701,
-6.4381
],
[
-0.140277,
-1.54992,
-7.67931
],
[
0.302644,
-0.748418,
-8.61446
],
[
0.348515,
0.499521,
-8.22977
],
[
-0.0325345,
0.999895,
-6.93366
],
[
-0.428637,
0.0338075,
-6.01494
],
[
0.864544,
1.59083,
-8.90284
],
[
0.770169,
2.66038,
-8.0322
],
[
0.271621,
2.39895,
-6.87415
],
[
-0.943932,
0.234397,
-4.80318
],
[
-0.331137,
-2.55949,
-8.09471
],
[
1.32694,
1.48874,
-9.75953
],
[
0.952643,
3.70854,
-8.34429
],
[
-0.992486,
1.18209,
-4.49228
],
[
-1.32267,
-0.598349,
-4.31912
],
[
-0.543326,
-3.1779,
-3.45982
],
[
0.115119,
-4.42956,
-3.65556
],
[
0.101675,
-5.20082,
-2.44631
],
[
-0.681627,
-4.80336,
-1.38409
],
[
-1.44818,
-3.75343,
-1.24955
],
[
-1.29016,
-2.70288,
-2.3015
],
[
-1.90897,
-1.58732,
-2.39188
],
[
0.6452,
-4.79829,
-4.66797
],
[
-2.17215,
-3.25189,
0.0204809
],
[
-0.389432,
-2.53859,
-4.25914
],
[
0.590373,
-6.1024,
-2.50406
],
[
-0.77144,
-5.61337,
-0.700451
],
[
-2.41226,
-2.17855,
0.0569315
],
[
-1.69991,
-3.68674,
0.882078
],
[
-3.16852,
-3.6694,
0.0365839
],
[
-4.34784,
3.11045,
-6.47676
],
[
-4.42301,
1.98869,
-7.14719
],
[
-4.75204,
1.76738,
-8.46789
],
[
-4.82812,
2.94672,
-9.10635
],
[
-4.56311,
4.25951,
-8.5804
],
[
-4.2609,
4.25341,
-7.19021
],
[
-5.07829,
3.18623,
-10.4731
],
[
-4.94392,
4.55992,
-10.6271
],
[
-4.70219,
5.20978,
-9.52605
],
[
-4.13735,
5.40753,
-6.5505
],
[
-4.32075,
1.07539,
-6.52225
],
[
-5.36735,
2.41991,
-11.0686
],
[
-5.30879,
5.01039,
-11.584
],
[
-4.14123,
6.26038,
-7.07914
],
[
-4.10339,
5.35779,
-5.53769
],
[
-4.37205,
2.78004,
-3.64054
],
[
-4.53355,
1.55051,
-3.11567
],
[
-5.46947,
1.48655,
-2.05978
],
[
-5.74059,
2.53757,
-1.3725
],
[
-5.35024,
3.81936,
-1.73314
],
[
-4.6574,
3.98272,
-3.03155
],
[
-4.33625,
5.01074,
-3.69361
],
[
-4.02188,
0.511277,
-3.62054
],
[
-5.77498,
4.94105,
-0.848531
],
[
-4.0499,
2.75133,
-4.64897
],
[
-5.81024,
0.564247,
-1.86511
],
[
-6.23243,
2.39996,
-0.558294
],
[
-5.1679,
4.89972,
0.020815
],
[
-6.77011,
4.65694,
-0.405942
],
[
-5.9304,
5.93516,
-1.29071
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_745"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4469627284675043028809092
|
4469627284675043028809092408681685713035764125019454363509406272704430619962578791486001531980804996771023321927781519934101053802790058118875979301968928
| 2025-04-16T21:43:25
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.690061
|
[
[
-1.4928179495987015,
1.1431428249754882,
-4.577037802603714
],
[
0.3909516805620323,
-0.6442214639576029,
3.124171201928629
],
[
0.4724172207138427,
0.33344827694361157,
-0.6804912004600592
],
[
-2.515959289850078,
-1.7321704574884162,
2.764535342639449
],
[
1.9965353805079926,
2.6031037930487106,
-4.518626354649615
],
[
0.5128759296530961,
-0.265714847574002,
1.6053044351168406
],
[
1.809297852686011,
1.1601849178084214,
-1.6521029760463608
],
[
-1.7620136337928045,
-0.5929564203263216,
-0.32854986776700057
],
[
-0.04986785220360419,
-1.6041075858491842,
2.7936239835359666
],
[
-1.1873135012086324,
-1.5475651307732008,
-0.1505909572566291
],
[
0.07055209612314815,
-0.2532255520095921,
0.7314787138263766
],
[
-0.25902766911149155,
-0.36250352748012604,
0.26108182671326263
],
[
1.1217426397005454,
1.197079097407046,
-0.3362999004161146
],
[
1.1657485323388674,
0.6290483640027854,
0.8683098072743086
],
[
-0.40434381676965236,
-0.38844003166410984,
0.4066173967371605
],
[
1.2923890613701599,
0.919514141160129,
-0.9400080166635493
],
[
1.8456022804715877,
-0.3401497655604092,
1.608101419818429
],
[
-1.5563723802754112,
-0.19623861486862754,
1.494296665541712
],
[
0.5192374436953132,
0.8503137041555623,
1.8454288240559855
],
[
0.9723402925318315,
-0.580046926595115,
-2.3107863686548114
],
[
-1.9513586570643546,
-0.7015921734180878,
-2.136310896610775
],
[
1.0297977302001176,
0.6961586511993434,
1.6505201862539893
],
[
-0.33325097027086387,
0.40132090508674206,
0.4514810313506363
],
[
-2.547445965692299,
-1.3661687477466293,
-1.3593692562550161
],
[
-0.9328616123407316,
-0.4613073372945107,
-1.0315409671769213
],
[
-0.04400979540767306,
0.07199135073160884,
0.38201477238915893
],
[
-0.4244808056979709,
-0.19504957113967328,
-1.091942827500058
],
[
1.0025130360258643,
0.4473440958385197,
-0.44631636657607554
],
[
0.39822427442720076,
0.4486233369035872,
0.9198567175809436
],
[
0.838379902762119,
0.39216674275332686,
0.7226844735553364
],
[
1.0312287456288372,
0.499198891282849,
0.4855565441957225
],
[
0.3602455585900222,
-1.2444240260457138,
1.2389384669022887
],
[
-0.4412817941132167,
2.0387893633487306,
-2.1042604874178465
],
[
-1.0214414673784733,
-1.644384165552055,
-0.5214273309422931
],
[
0.15562466243740997,
2.875313282463904,
-0.1926979357851441
],
[
0.1566454534432299,
-2.4551758254126166,
0.22532161843163842
],
[
0.224635164666892,
0.9110104403852227,
2.4674045027125846
],
[
1.250070032373571,
-0.31287504513005315,
-0.7938102767730894
],
[
-0.6097079736631208,
-1.5447681460716123,
-0.9198567175809436
],
[
-1.2772159614153422,
0.48772474939075205,
-2.019566056089598
],
[
0.16467344999834674,
0.8989595559112478,
0.9593050428993133
],
[
0.06443342106277446,
-0.06342694021124168,
0.07240200879554745
],
[
-0.3282853467332069,
-0.41192256120835913,
0.09042543129975102
],
[
0.20399255028709262,
0.13376308309696486,
0.38971406903670924
],
[
0.3285446640745325,
-0.33819404447449253,
0.911040795257953
],
[
0.2728031439975929,
-0.24151030569980786,
-1.0680361970196608
],
[
-0.35678683766291086,
-2.6492301903677715,
-0.9219121761058318
],
[
1.1465859348251952,
0.9167908754351717,
-0.7664735456741554
],
[
-2.1097764014340017,
0.5974879691839335,
1.6861437976083264
],
[
0.22649548472422745,
-0.5794875296547973,
-0.5795092117067476
],
[
-1.6024901047736921,
-1.4027550422075599,
-1.6296620522778038
],
[
1.8175240231959537,
2.2274492337786516,
1.001606726254342
],
[
0.6835743882473914,
1.7445856004351559,
2.412353772810781
],
[
-0.053248951384733456,
2.3168616796112844,
-0.17625773671435122
],
[
-0.49368297726669363,
-0.4521748570130458,
1.1922266541805697
],
[
-0.11090629757200121,
-0.27108896097040247,
-0.220906719013519
],
[
0.4207441208648568,
-0.820106269378409,
-0.3654592248019905
],
[
0.5439593193290414,
-0.8319143148705406,
-0.40422716733015984
],
[
0.003698207863723122,
0.0912428446582772,
-0.5400435407468178
],
[
-0.6281333814104829,
-0.5377278975985261,
0.022159620826553844
]
] |
[] | null | null | null | null | null | null | 5.583931
| 1.88146
| null |
CO_8092424494893046347887380
|
8092424494893046347887380052584197998273751836511041529933153909832910441863598162926253278934805811526386001255656982084359853933392811942691368304256516
|
11409505709982668513199586557869295224077965359649767446121441472018083429397870989403129318466996647586324828824302296453787980267961637913359174241156968
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.52523,
-3.29307,
-7.177
],
[
-6.11585,
-3.7781,
-6.13389
],
[
-7.24178,
-4.46847,
-5.91487
],
[
-7.82925,
-4.61821,
-7.1046
],
[
-7.5382,
-4.05908,
-8.27759
],
[
-6.31478,
-3.27203,
-8.37961
],
[
-9.02737,
-5.33605,
-7.30599
],
[
-9.28731,
-5.16059,
-8.6631
],
[
-8.47348,
-4.33642,
-9.34791
],
[
-5.97936,
-2.49916,
-9.46499
],
[
-5.52316,
-3.54595,
-5.25709
],
[
-9.62086,
-5.70769,
-6.59012
],
[
-10.1821,
-5.78399,
-8.99236
],
[
-6.61282,
-2.75042,
-10.2735
],
[
-5.00125,
-2.18591,
-9.63809
],
[
-3.16422,
-1.96074,
-6.86317
],
[
-2.99272,
-1.22425,
-5.75217
],
[
-1.71134,
-0.602855,
-5.7009
],
[
-0.991251,
-0.2902,
-6.78775
],
[
-1.45839,
-0.640002,
-7.98089
],
[
-2.53436,
-1.6046,
-8.06201
],
[
-3.00297,
-2.05862,
-9.16475
],
[
-3.73302,
-1.28956,
-4.78403
],
[
-0.757832,
-0.114482,
-9.21145
],
[
-3.99361,
-2.55613,
-6.81087
],
[
-1.5203,
-0.0711751,
-4.85418
],
[
-0.10049,
0.295595,
-6.45682
],
[
-0.318741,
0.815515,
-8.91271
],
[
-1.55123,
0.0585157,
-10.0099
],
[
-0.234066,
-0.892576,
-9.8025
],
[
-0.196787,
4.92659,
-4.1326
],
[
-0.669368,
4.72114,
-5.38277
],
[
-1.08235,
5.64888,
-6.17875
],
[
-0.987141,
6.91465,
-5.70704
],
[
-0.609504,
7.23711,
-4.40502
],
[
-0.0318237,
6.22832,
-3.64059
],
[
-1.41401,
8.05044,
-6.36504
],
[
-1.3462,
9.06197,
-5.3354
],
[
-0.770981,
8.66819,
-4.20881
],
[
0.694549,
6.31802,
-2.47512
],
[
-0.744549,
3.67098,
-5.80386
],
[
-1.93373,
8.08386,
-7.23613
],
[
-1.46393,
10.1239,
-5.59154
],
[
0.635312,
7.16123,
-1.93514
],
[
1.02514,
5.43275,
-2.14478
],
[
0.0895948,
2.74428,
-2.07672
],
[
-0.654892,
1.70415,
-2.55362
],
[
-0.924515,
0.752237,
-1.5057
],
[
-0.0683141,
0.634773,
-0.439022
],
[
0.736858,
1.613,
0.0715953
],
[
0.887291,
2.77095,
-0.808657
],
[
1.56234,
3.74395,
-0.705272
],
[
-1.00135,
1.37911,
-3.73846
],
[
1.38074,
1.4463,
1.44524
],
[
0.347562,
3.4393,
-2.86995
],
[
-1.50962,
-0.0277206,
-1.76058
],
[
-0.462507,
-0.0335262,
0.330359
],
[
2.45571,
1.62916,
1.43493
],
[
1.09033,
0.587762,
2.07046
],
[
1.17683,
2.39593,
2.00608
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13389"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4464860208510311850339764
|
4464860208510311850339764052193688108255073915209397244855381243663065287611218107469417483354837739052692998232270563969612181977310324824414566875238616
| 2025-04-16T21:27:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.149254
|
[
[
-1.4815085913014272,
1.6301954307557813,
0.7314006584393555
],
[
-0.1847640393354916,
-1.8693224453052122,
0.5034702555170576
],
[
1.217533945216956,
0.5856105411255612,
-1.4209289381522985
],
[
-1.805689959241482,
-0.02621169278733698,
2.7004778883574927
],
[
-0.3982225398630447,
-3.7460297975046957,
1.395591292243182
],
[
3.395552436959321,
0.8655214953935003,
-2.7905494685694148
],
[
0.2450726668352416,
-0.8131853583958745,
-1.7931533968038205
],
[
0.39479677565489785,
1.1126621963437613,
1.1632247414918528
],
[
-0.2991559435790225,
0.9316734358938553,
-1.530306217420765
],
[
-3.0331933119451846,
0.4394301468766614,
2.5467651492610597
],
[
0.4519406908519826,
0.7922665146742283,
-0.356360568521568
],
[
0.10751392372385779,
0.34018835961288074,
-0.6108961501099971
],
[
-0.10116888804112298,
-0.2828167828703179,
0.44837182510096374
],
[
0.4982839086905465,
0.3558709877885303,
-0.4624608224582665
],
[
0.8800311245586389,
-0.4459130804098001,
-0.5620334778348086
],
[
-0.13146565287231146,
-0.16136390158865346,
0.7614519824424667
],
[
-0.28370357879508507,
0.5851291995722645,
0.32655208350030024
],
[
2.148309744160069,
2.3616481261198174,
-0.1431136848210498
],
[
1.6540803791842278,
0.9496998938853319,
1.3258531403502476
],
[
-0.838748497645274,
1.1432685808768,
1.954749729989381
],
[
-1.1358576555201887,
-0.4030819213461452,
0.38208111946812684
],
[
0.5380531283777806,
-1.0271828747349119,
-1.1740224033631006
],
[
0.285235632585893,
-0.010242861525943522,
0.0021340169355144336
],
[
-1.7601316316835185,
1.0635436758555594,
-3.889981276813105
],
[
-0.1462857690213782,
0.012195633852795037,
0.13524483452724814
],
[
-0.7229533309995201,
-1.883333387275494,
-0.9425795080248545
],
[
-1.4085831777717994,
-0.9003472072360668,
-0.21401182649332468
],
[
-0.38871842921115163,
-0.9152210948739702,
0.8376427129958091
],
[
1.4920113772661505,
0.735012888294275,
0.4321657921912341
],
[
1.2864351699046086,
-1.170761422749776,
0.4890126632765997
],
[
-0.08878930365958164,
-0.4502364815686893,
1.3079611110808629
],
[
-1.4395841756503336,
0.2698795361126149,
0.6640865599544648
],
[
0.6638870850765219,
-0.5096713223748424,
1.023176031534497
],
[
-0.4978372584203704,
0.6068112515225612,
-0.430769468045635
],
[
0.3994323983618713,
-1.1590444418758357,
-0.40524752469494085
],
[
0.49196575875223014,
0.4222111284998139,
-1.2475549143473366
],
[
-2.3470387595157076,
1.1974607015213712,
0.5859010806216952
],
[
1.986990941239472,
-0.8616100532216668,
-0.9641618225361798
],
[
-1.8591795814028638,
0.32054398690487307,
-0.08574254171952596
],
[
0.5151135174143667,
0.26010613437549923,
-4.806824189172958
],
[
1.8700813171234727,
-0.41551614449860125,
1.4960225568769556
],
[
-0.08386053961024022,
0.18939229014480188,
0.006006708944102372
],
[
0.33935013148448234,
-0.11893125863984498,
0.1789168235655356
],
[
0.6478683850956428,
0.2160438684021065,
1.69371517014937
],
[
-0.7159326825780139,
0.15414594649439972,
0.9951584840043237
],
[
-1.0875370345437574,
-1.0609808573150343,
1.87645150398647
],
[
-0.5447398731992521,
0.003436045837181695,
-0.51973613089017
],
[
1.4397793141178863,
1.101018934446452,
-1.5858556345174246
],
[
-0.15877333002163202,
-1.5732193346407914,
2.9841008099193225
],
[
-1.1849935216499508,
-1.7300933169115777,
-1.9204790786767423
],
[
0.5026810288260667,
0.002843761560465833,
-0.5311018625225155
],
[
0.13464771081653698,
0.3273256991138868,
-0.18895648090060094
],
[
0.2569492276115361,
-0.06847061913591967,
-0.8129295101828609
],
[
-2.243281468112758,
-0.8005533949296316,
-0.8076390895069885
],
[
0.7882032981387427,
0.44690611838912364,
-0.2725754824521148
],
[
-0.5280750480702541,
0.3364495065745716,
0.7938406316458197
],
[
0.5334435241331476,
1.0669694400637062,
0.4893942673909249
],
[
-0.14685600698767098,
1.9986298667263913,
-0.3312089546181849
],
[
1.5557869648727531,
-0.7046927068469802,
0.6257440192855601
],
[
0.32558983403474606,
0.2839347094688752,
-0.05553250509613868
]
] |
[] | null | null | null | null | null | null | 4.841338
| 1.786218
| null |
CO_5784862218163536281589389
|
5784862218163536281589389086760010742799901663152510103053961372239178792881697166940233457914494509302476915262961265309351810774246251369360862332421811
|
11679528775543410392873607878484640836965925334380676252949123120286434147711367185926458371397605200505634567035714667686100239384261357720263687111994954
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.50169,
-1.81992,
-7.78008
],
[
-7.34023,
-1.27647,
-6.83914
],
[
-8.10254,
-1.96858,
-5.92768
],
[
-7.96203,
-3.27016,
-6.18304
],
[
-7.32412,
-3.88923,
-7.22836
],
[
-6.52723,
-3.14138,
-8.01589
],
[
-8.48666,
-4.28577,
-5.33963
],
[
-8.18923,
-5.48267,
-6.03999
],
[
-7.40439,
-5.30941,
-7.05429
],
[
-5.59193,
-3.57884,
-9.01762
],
[
-7.41277,
-0.219522,
-6.69416
],
[
-8.96404,
-4.22645,
-4.4348
],
[
-8.53656,
-6.45401,
-5.73611
],
[
-5.31476,
-4.54607,
-8.86198
],
[
-5.03015,
-2.7636,
-9.26356
],
[
-4.58205,
0.0631677,
-8.46448
],
[
-4.39036,
0.948567,
-7.45277
],
[
-3.38611,
1.82872,
-7.75011
],
[
-2.58588,
1.70475,
-8.90037
],
[
-2.60924,
0.639148,
-9.75121
],
[
-3.68805,
-0.267894,
-9.47166
],
[
-3.98282,
-1.295,
-10.071
],
[
-5.05321,
1.01334,
-6.40577
],
[
-1.95531,
0.554454,
-11.0192
],
[
-5.32271,
-0.672185,
-8.31213
],
[
-3.1128,
2.67489,
-7.10807
],
[
-1.73482,
2.47653,
-8.9235
],
[
-1.69553,
1.55359,
-11.5121
],
[
-2.81812,
0.0897269,
-11.6677
],
[
-1.13925,
-0.0689282,
-11.2568
],
[
1.39798,
3.83068,
-3.11513
],
[
2.08221,
3.72746,
-4.29685
],
[
3.37184,
3.39634,
-4.44232
],
[
4.01019,
3.27913,
-3.22037
],
[
3.44247,
3.64418,
-1.94132
],
[
2.01417,
3.64964,
-1.85626
],
[
5.35814,
2.9006,
-2.93256
],
[
5.47546,
3.17245,
-1.56349
],
[
4.43095,
3.57044,
-0.941818
],
[
1.27568,
3.46963,
-0.686591
],
[
1.35728,
3.92559,
-5.21217
],
[
6.06106,
2.54192,
-3.56941
],
[
6.43805,
3.04494,
-1.09524
],
[
1.72928,
3.5268,
0.172498
],
[
0.298394,
3.64033,
-0.905549
],
[
-1.87153,
3.96267,
-3.2854
],
[
-2.40197,
3.41178,
-4.4104
],
[
-3.42445,
2.45539,
-4.22281
],
[
-3.77993,
2.06849,
-3.01358
],
[
-3.19737,
2.54853,
-1.79648
],
[
-2.17583,
3.53285,
-1.92026
],
[
-1.50813,
3.9562,
-0.973861
],
[
-2.07418,
3.73785,
-5.54625
],
[
-3.5911,
1.8682,
-0.487575
],
[
-0.98841,
4.43743,
-3.35258
],
[
-3.67578,
1.93623,
-5.09527
],
[
-4.47301,
1.17304,
-3.05821
],
[
-3.4274,
0.70579,
-0.435168
],
[
-4.74238,
2.06495,
-0.506242
],
[
-3.20779,
2.31039,
0.427484
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16732"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4464571326178129559156122
|
4464571326178129559156122122108918321612952459780016869095581866589120242695359950312482214041421844404166250908098295062080410726285444275805772195140819
| 2025-04-16T21:13:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.682966
|
[
[
0.08645241210037867,
-2.539332541852498,
0.4134979791030676
],
[
1.5353060986005032,
1.4103480968005537,
1.3308183302468657
],
[
-0.796646289168188,
-0.40404547173481636,
-0.20491186928978522
],
[
0.1552365537074996,
0.009963076327576896,
2.2007542914174465
],
[
0.05156685779442943,
-1.1902622602738728,
-2.474251694718488
],
[
-0.4832755923305513,
-3.521533831611325,
-0.48989295458578175
],
[
-0.1882236275446809,
-1.353432710431025,
-1.7373524679045371
],
[
-0.36050661049550375,
2.0831334959974774,
-2.1081545839481195
],
[
-0.05776098639559018,
1.6961869240717038,
-1.3106626947538698
],
[
0.4852790139307586,
0.4476216261034835,
2.556071085958127
],
[
-0.5694574124225902,
0.6707819775967163,
0.0039350712720489425
],
[
0.32582573475996535,
1.4267223824334179,
2.006509124405129
],
[
0.10032415529713945,
-0.2489858435712311,
0.869740822703028
],
[
0.12129503594346631,
0.35463250898112936,
0.020521585165812838
],
[
-0.3462376521070135,
0.7693052216588641,
-0.6344775498111397
],
[
-1.0404783089908336,
0.7580956008005607,
-1.417108560598656
],
[
1.1920228428922368,
2.0602545947795243,
2.730117253373548
],
[
-0.4935745670069421,
0.04756218279920965,
-0.8583403997875622
],
[
2.959890630711621,
0.9893780489543746,
2.3385654136135314
],
[
-1.4271777055243735,
0.35619882041401885,
-2.0184776170816923
],
[
0.5812004117588708,
-1.845593607650808,
-1.148905914383877
],
[
-0.45543150121598025,
-0.16039774935374823,
1.0960277260874935
],
[
-0.8314546553691943,
-0.2915880401662909,
-2.607535604467351
],
[
1.2490249574695667,
-1.1830724918471545,
0.5288772839924151
],
[
0.13032777878595989,
-1.822740724895195,
1.3453669871055145
],
[
-0.2473818053679482,
-0.2960233207132436,
-0.07331308861849892
],
[
0.05619380768062273,
1.3121110558241496,
-0.4936786408563035
],
[
-1.4918942941856193,
-0.04104199950082036,
-0.7689713180588296
],
[
-0.2515278473418839,
0.3939941060916978,
0.6017289785454116
],
[
-0.11091106762343025,
0.161696070624532,
0.4501714354128383
],
[
-0.8122660393931819,
2.5351348965949208,
-0.06541995442651294
],
[
1.0142039984374644,
-2.2357317776236645,
-2.57747127123307
],
[
-0.3768670196151195,
-1.2896701320555926,
0.20113919225043358
],
[
0.07049485550599938,
-1.126894295243936,
2.2554927997711656
],
[
-0.6069803715277735,
1.1527262919375192,
0.34000492945338123
],
[
1.2179285585624513,
-2.001027901672094,
-0.5432611572562418
],
[
0.16188383719442156,
0.6972037261033478,
-0.8712672391603289
],
[
1.1102338065253279,
1.527461532204886,
-1.5600800111589121
],
[
-1.8680128493674144,
0.4732281294567838,
2.498808786757394
],
[
0.1547222554352386,
0.3994744615426548,
-1.317397140089632
],
[
0.05124683070764306,
0.7547262099274846,
0.5805152589172415
],
[
0.3703385537728852,
-1.0270701280647703,
-0.8714927325006121
],
[
0.03894421761052526,
-0.6217718673682658,
-0.18370638884135612
],
[
0.14859143842577274,
2.2637666707953983,
-1.1138243543282973
],
[
-0.7160627748897157,
-1.328719507618077,
3.1021292279159574
],
[
0.7844349575097812,
-0.9101258126656505,
0.9200041555342058
],
[
0.16707885684171264,
1.9362332576238277,
-1.3243007054306064
],
[
0.8769479367713067,
-0.6773429665168761,
0.4062782894446579
],
[
-0.7377534996607925,
-1.0230806305059157,
-2.620163231523204
],
[
-0.8206439842667763,
1.3542176007116256,
1.439774977707496
],
[
-1.650663287796861,
0.29124849923274926,
-0.722589072526755
],
[
0.346198624413503,
0.929973563020952,
0.06322789897433796
],
[
-0.20372542740706495,
-0.3644575140018868,
0.7367387796295185
],
[
-1.902196772472252,
1.8067957438909472,
-1.9402661192865829
],
[
-0.13603189301304391,
-0.31515643063626336,
-0.6666276964430395
],
[
-0.23140430128577463,
0.26732452311079197,
0.5794528383716769
],
[
1.3682935888377583,
-1.5058662084623904,
2.021027426391048
],
[
-0.3408392548124287,
0.018492405287888477,
0.026609038071378113
],
[
1.3861986273383133,
-1.8932767762998999,
2.2368809263770304
],
[
1.2576977782496852,
-0.1377491115275074,
-1.1769277983244404
]
] |
[] | null | null | null | null | null | null | 3.899835
| 1.928212
| null |
CO_1215744993964658395268089
|
12157449939646583952680898299023733764155149200949527699015900542549075433315335609317699461063231759407472370260086728981367339856133891492321774049316843
|
487109150538104868181652383119522854873166839928389921481716758098637145239169139559654742745369474965251889662240874664134981027809326856183642354298446
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.879876,
0.138523,
-5.12792
],
[
-0.864411,
-0.825761,
-6.13898
],
[
-0.703718,
-0.561532,
-7.43278
],
[
-0.837349,
0.739998,
-7.6605
],
[
-0.90263,
1.79228,
-6.64594
],
[
-0.823712,
1.4784,
-5.33113
],
[
-0.894793,
1.3806,
-8.84118
],
[
-1.01493,
2.69701,
-8.51776
],
[
-1.00987,
2.9781,
-7.23553
],
[
-0.742382,
2.25343,
-4.28651
],
[
-0.707475,
-1.88094,
-5.821
],
[
-1.04299,
0.855644,
-9.77623
],
[
-1.13236,
3.41305,
-9.36209
],
[
-0.903619,
3.24171,
-4.33419
],
[
-0.526866,
1.7608,
-3.39672
],
[
-0.48685,
-1.82757,
-2.74698
],
[
-1.10045,
-3.0955,
-3.00574
],
[
-1.14775,
-3.8936,
-1.85893
],
[
-0.613133,
-3.6134,
-0.671542
],
[
0.175418,
-2.44896,
-0.434295
],
[
0.119563,
-1.37104,
-1.52616
],
[
0.697682,
-0.285961,
-1.59925
],
[
-1.58934,
-3.50001,
-4.01102
],
[
0.948559,
-2.10986,
0.78386
],
[
-0.562725,
-1.00513,
-3.5454
],
[
-1.56218,
-4.7964,
-2.01928
],
[
-0.634196,
-4.50497,
0.0350677
],
[
2.08128,
-1.89694,
0.731457
],
[
0.947607,
-3.04725,
1.36679
],
[
0.50198,
-1.26593,
1.30048
],
[
-5.20509,
2.21924,
-7.16118
],
[
-4.64607,
1.37794,
-7.97402
],
[
-4.12763,
1.58529,
-9.22798
],
[
-4.14893,
2.8425,
-9.63268
],
[
-4.55113,
3.87876,
-8.79757
],
[
-5.26904,
3.54202,
-7.60762
],
[
-3.55722,
3.41761,
-10.6934
],
[
-3.64203,
4.75919,
-10.4913
],
[
-4.17774,
5.09608,
-9.39077
],
[
-6.04106,
4.36171,
-6.92749
],
[
-4.64497,
0.288199,
-7.75232
],
[
-3.20045,
3.05197,
-11.5372
],
[
-3.25162,
5.53753,
-11.1604
],
[
-6.11558,
5.29585,
-7.16457
],
[
-6.33743,
4.238,
-6.02907
],
[
-5.16798,
1.35391,
-4.45256
],
[
-4.73157,
0.0153104,
-4.49377
],
[
-4.03045,
-0.322158,
-3.35602
],
[
-3.63897,
0.607878,
-2.38476
],
[
-3.89247,
1.90599,
-2.46578
],
[
-4.73532,
2.328,
-3.54318
],
[
-5.25285,
3.43754,
-3.66632
],
[
-4.83677,
-0.679601,
-5.49819
],
[
-3.72268,
2.74235,
-1.18931
],
[
-5.56054,
1.77209,
-5.29668
],
[
-3.46607,
-1.16336,
-3.55061
],
[
-3.12672,
0.2809,
-1.56344
],
[
-2.98866,
3.55822,
-1.2884
],
[
-3.434,
2.09698,
-0.455956
],
[
-4.72369,
3.12722,
-0.749711
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_184"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4471405150128934454846766
|
4471405150128934454846766441287408707376227420246497277131520738301377573151821717074949066984459313491396230164151587644616181899236676083145867913577007
| 2025-04-16T16:25:26
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.920807
|
[
[
1.1064784751275365,
-0.750441836462106,
0.4992162369244093
],
[
0.9189547442198114,
2.9893868941848045,
-1.4885682674164435
],
[
-0.46179735166858743,
-1.9522042570904163,
0.6221187801994705
],
[
0.021679536832270377,
-1.5188711032221784,
0.40173329771483673
],
[
0.4550672427432153,
-1.7074312362131276,
2.1566183064674225
],
[
0.8223655391916301,
0.6816273399822547,
-1.4274162080958273
],
[
1.0454304896562816,
-0.8548712714755147,
0.8370659704139312
],
[
-0.2496497480019492,
-0.44843687125681464,
1.6555374130752878
],
[
-0.8569570848731332,
-0.6488787687165267,
-0.23859363607145398
],
[
-2.3382054915511565,
1.223240661290274,
-0.34055955634226986
],
[
-0.1500879336513822,
0.3035721439202589,
-0.14709624412328026
],
[
-0.6585012633720683,
1.1325749928549136,
-0.5758883090310482
],
[
0.45810273001625684,
1.1532683432362767,
-1.7308261702674979
],
[
0.807300849496564,
0.6176913051912201,
-0.10365104934839293
],
[
-1.0433793675417835,
-0.42619021867373225,
-0.18181528027025123
],
[
-0.8222181012383679,
1.562729557907238,
-1.1824263666990356
],
[
-0.8385837140504518,
0.028968478964609388,
-1.12646065420493
],
[
1.1466813358537766,
-1.4634127507437096,
1.6530353042802235
],
[
-0.025097755686338537,
0.5665736995132007,
-1.0995358820930516
],
[
0.6858596765229527,
-0.7880385145439204,
0.7725792115033588
],
[
-1.2283749711921044,
0.6847755739254376,
-0.5419255428561035
],
[
0.79313379675224,
-0.8660592102818678,
0.8589561700629506
],
[
0.43163761740572476,
0.08815488681951597,
0.2379965123607428
],
[
1.1526612457816685,
-0.4682152390458752,
-0.925359622365929
],
[
-0.29921491876032724,
-0.2695785892315449,
0.5178801472432246
],
[
1.1983843569344539,
0.8702915468225656,
-0.10696276596328125
],
[
-0.2887060618210575,
0.2819234823299657,
0.30262030183964084
],
[
-1.338658560232093,
-0.3610230769729598,
0.9836669964706666
],
[
-0.3913484621127227,
0.2398195392887237,
0.28694157643334234
],
[
-0.14884858756190322,
0.12724112187031564,
-0.4158274987646075
],
[
-0.24172929442450586,
-0.14002355877709352,
1.0435875152405063
],
[
1.9222483341158865,
0.5539807637404685,
0.9782681655350427
],
[
0.9141673471491858,
-0.026646417928940427,
0.001416956786235004
],
[
-1.3181603483182824,
-0.7668985138923812,
-2.0530127894281254
],
[
0.15736312936278474,
-1.2801300291974622,
-0.4615458398659639
],
[
2.30412564229568,
0.20095576209093408,
-4.193994000028994
],
[
0.04597852572475999,
-0.1904334622794551,
-0.22352677817119287
],
[
0.1332457493374308,
1.36987637863013,
-0.6571049392264692
],
[
-0.27119346846080294,
-0.22335852544805854,
0.7819024938419864
],
[
-4.108492996368194,
0.1123759070531923,
6.22509057134576
],
[
-1.6683515057779132,
0.06185542508588419,
-0.22114955799536232
],
[
-0.2123956463409496,
0.42170940581768396,
1.398683152851294
],
[
-0.11436501849911251,
-0.48705694219068296,
-0.13381989007307465
],
[
1.4047584638077673,
0.46488921227669966,
-1.5205015935288406
],
[
1.1399598997491849,
-0.1179898239441631,
-1.0372953837645302
],
[
0.26216983208012845,
0.21991628288042947,
-0.649052225132129
],
[
-1.8779822568541606,
-1.6005343836877752,
0.5227976366255518
],
[
-1.9223827628379784,
-0.26919958696345364,
-0.08670262297988508
],
[
0.0983250701073221,
0.5105559500944145,
0.7510576067374944
],
[
1.8033482976308497,
0.8668267549209082,
-0.30786042015498855
],
[
2.3970505805442612,
2.200775973469397,
0.28480069062377006
],
[
-3.28289683143597,
-0.5188471667602078,
-0.7154686866662775
],
[
1.0266494962569346,
0.2575836444516017,
-0.17635270410189352
],
[
3.66813052125767,
-1.0130895409672191,
0.35585494307008714
],
[
0.15791905717479035,
-0.7681170452119879,
0.8752654095399637
],
[
1.0228464643448525,
-0.6948230367992052,
0.2860825335350716
],
[
-0.17687350698973964,
0.864541466645347,
-0.7778739685896212
],
[
-0.3808170558394246,
-1.1632507599541932,
-0.14849517011511343
],
[
-1.7721001243600822,
1.0959106430069623,
0.270835280962584
],
[
-1.0146549851180304,
0.030439562825333114,
-0.5649735640792689
]
] |
[] | null | null | null | null | null | null | 7.459497
| 1.724375
| null |
CO_6293897997953805643532103
|
6293897997953805643532103612311449879784388374716223862772200038904415674632969915406079898603398546795111484740661204113613630722975858708919691651279395
|
9491077394108473131212707601940353324051830867906609814083840210559131958466287348262954733825298696030776264995895217136880090998483981148849525798651402
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.083162,
-2.59286,
-4.78741
],
[
1.09909,
-3.14764,
-4.40674
],
[
1.40601,
-4.11903,
-3.60628
],
[
0.264855,
-4.75697,
-3.30232
],
[
-1.03337,
-4.39625,
-3.66873
],
[
-1.18456,
-3.21538,
-4.31167
],
[
0.0850506,
-5.94952,
-2.61433
],
[
-1.27311,
-6.17338,
-2.50432
],
[
-1.96425,
-5.21388,
-3.07589
],
[
-2.3345,
-2.70483,
-4.63219
],
[
1.98414,
-2.64224,
-4.80797
],
[
0.799993,
-6.60625,
-2.21821
],
[
-1.6531,
-6.94356,
-1.72239
],
[
-3.22387,
-3.21814,
-4.5136
],
[
-2.23793,
-1.84678,
-5.18635
],
[
-0.566673,
-0.281604,
-6.42062
],
[
0.399661,
0.72804,
-6.5103
],
[
0.0116361,
1.78948,
-7.38983
],
[
-1.2162,
2.02553,
-7.86305
],
[
-2.23007,
1.19418,
-7.6301
],
[
-1.85836,
-0.112601,
-7.00863
],
[
-2.73503,
-0.982579,
-7.08189
],
[
1.4946,
0.672977,
-5.99132
],
[
-3.60696,
1.52102,
-8.07939
],
[
-0.234531,
-1.1862,
-6.04125
],
[
0.750776,
2.36525,
-7.68916
],
[
-1.25483,
2.84286,
-8.58598
],
[
-4.22269,
1.51712,
-7.22239
],
[
-3.91258,
0.803815,
-8.86185
],
[
-3.58715,
2.55327,
-8.4249
],
[
-4.40408,
5.25734,
-5.60938
],
[
-3.72847,
5.05481,
-6.75551
],
[
-4.2185,
4.80478,
-7.95462
],
[
-5.53017,
4.75108,
-7.87314
],
[
-6.40088,
5.05027,
-6.82422
],
[
-5.76907,
5.2074,
-5.56552
],
[
-6.33258,
4.18599,
-8.88005
],
[
-7.59957,
4.0898,
-8.32771
],
[
-7.68786,
4.66176,
-7.15235
],
[
-6.49146,
5.34194,
-4.5297
],
[
-2.57946,
5.06738,
-6.62822
],
[
-6.04143,
3.8657,
-9.83604
],
[
-8.47001,
3.87018,
-8.9278
],
[
-7.48899,
5.00558,
-4.40601
],
[
-6.23318,
5.53535,
-3.54709
],
[
-2.96329,
3.26199,
-3.90846
],
[
-1.57956,
3.43207,
-3.85023
],
[
-0.954329,
2.30609,
-3.23198
],
[
-1.70526,
1.22436,
-2.65662
],
[
-3.09511,
1.19493,
-2.6116
],
[
-3.75086,
2.12848,
-3.49375
],
[
-4.90415,
2.14971,
-3.78408
],
[
-1.03031,
4.41231,
-4.29926
],
[
-3.93973,
0.454431,
-1.61735
],
[
-3.44134,
4.01409,
-4.50405
],
[
0.00138868,
2.28489,
-3.51746
],
[
-1.13923,
0.481235,
-2.02545
],
[
-4.03098,
-0.55361,
-1.96036
],
[
-4.89196,
0.837973,
-1.46902
],
[
-3.307,
0.405653,
-0.677398
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6630"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4471844028898863913034030
|
4471844028898863913034030377892182783449685258775037100758340421124108789920016400819723224827692343972066805085264331942464848965304411084325403515489875
| 2025-04-16T17:17:43
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.387094
|
[
[
-1.2692673211703636,
2.821190544385574,
1.1189630006405173
],
[
0.08523127893453797,
0.8703479201576363,
0.9183649924067633
],
[
-0.3722101484972348,
1.5516153380775162,
-0.5651470204948713
],
[
-0.13693993734872237,
-3.3128440815897195,
1.4399787889958289
],
[
0.6286103865533894,
-1.9108956117147111,
0.2862061212311883
],
[
2.7034960299889734,
-1.0799483163611538,
-1.644440538887126
],
[
0.16078412351950253,
0.8277383516649135,
-2.1522818960773633
],
[
-0.7570591987173366,
0.4924471003055267,
2.1698140032843733
],
[
-0.7407109315468129,
0.9560657443379389,
-1.3436150773079307
],
[
-0.05106166598398753,
-0.7766901285531352,
-0.07442060783212007
],
[
0.2089243498237071,
-0.616446755409273,
-0.5703333673213822
],
[
0.16155427000477707,
0.1460026014229073,
-0.16539849781556465
],
[
0.6814712292082126,
0.10706423796640864,
-0.24535236530540044
],
[
-0.2387050818184785,
-0.08540430170910132,
0.1821912470510694
],
[
-1.219957998624999,
0.09429567757287897,
0.7972490502124064
],
[
-1.358124706473069,
0.5749863356699157,
1.0250536972333928
],
[
2.6706260392323244,
2.4320193939297003,
-1.273842234131876
],
[
-0.9335944656966515,
-1.7497849564928372,
-0.8321831723147243
],
[
-0.22894685751772798,
-1.1327788041432465,
-0.5334608697747077
],
[
0.6006839036414073,
1.3518585934594334,
-1.2243941464540298
],
[
-1.6645658195073916,
-2.2558830767062705,
2.114598489787748
],
[
0.5270646644493703,
0.8743721089996114,
-0.9092932218707592
],
[
-1.4578447998028732,
-1.6272163168178104,
0.3043696097909908
],
[
4.615848675594745,
-0.3846847002663185,
0.515937435388478
],
[
-0.1501234922165807,
-0.7020344872778738,
0.2343933889676425
],
[
0.3633950934563222,
1.5435366055208357,
1.499504694420173
],
[
0.7714040442876529,
0.6725468966254704,
-0.43226379506604934
],
[
-1.3490442631162851,
-0.6279772706364407,
-0.11293747219870498
],
[
-1.3788354024959926,
0.38809572067913917,
-0.6664889313105575
],
[
-0.671124554017531,
0.6583755074707566,
0.14919983680349808
],
[
0.7611224152528222,
-0.8267886777894904,
1.489327139234704
],
[
-0.6415242166949862,
0.7113230783333809,
0.5974706235423735
],
[
1.641444079307595,
-0.48207440665250473,
1.0545716427585266
],
[
-1.6218174858821863,
1.0096334218863416,
-0.4931495987887162
],
[
-0.020686672309362397,
0.06035936350131372,
-0.010886688376555632
],
[
-0.5250178787452623,
0.12057909458806752,
-1.1096700731746205
],
[
0.7427273623781906,
-0.8565191074237372,
0.6577944284784887
],
[
0.8083632700421284,
-0.7038427704105287,
-1.7651054944009168
],
[
-1.9374084248395338,
0.9315216615302032,
-0.2995115292310074
],
[
2.3259030952745583,
-0.45062242209340453,
-0.9941220819210996
],
[
0.3746706277525545,
-0.1638217789977391,
-0.26782884763915593
],
[
-0.26663850298708464,
0.32009473478846295,
-0.15291483958466187
],
[
-0.6352711129125205,
0.26333502555193744,
0.4099690083276374
],
[
-0.9193363483341365,
0.06939037177965127,
0.6931491823886423
],
[
-0.1422364289991408,
0.08186275534353989,
-0.010133237071282821
],
[
1.0360118062890726,
1.6944089958117796,
-0.9871794888866147
],
[
-0.2701267115048483,
0.3534248186874978,
-2.204175719215203
],
[
1.4803464333168912,
0.6666840697781102,
2.3745836383133643
],
[
0.4684667508484987,
-0.5253301002933466,
-2.2097480065664294
],
[
-2.3937505722374266,
0.24837050693688173,
1.6860050324758447
],
[
0.5256640038933811,
-0.48860504069993416,
1.547343973843308
],
[
-0.7503854631270354,
-0.2679992685674852,
-1.1324058728497015
],
[
-0.01739828558237261,
-0.7592490859643166,
1.1346824883044826
],
[
3.5902399178314246,
0.9861257411618303,
1.5224096141004666
],
[
-0.23940281025023905,
-0.6574345064161138,
-0.3010591940992195
],
[
-0.6261473054518356,
0.0707385617699207,
0.2682312665233534
],
[
-0.4966013814592035,
-0.017590995660106846,
0.17824164446780338
],
[
-0.96710624519103,
-0.6113037726866626,
-0.12774110998828953
],
[
0.5012586862181272,
-1.766159242125701,
-1.1856439832084598
],
[
-1.9863534889121333,
0.8895018448505284,
-0.3724911478905107
]
] |
[] | null | null | null | null | null | null | 4.660497
| 1.749403
| null |
CO_6275175657939445473698755
|
6275175657939445473698755723920435286447308185312929545742654526498219896653333130311196123568015095074952363269969735844469829314057585352724436334749809
|
8257627049432954605224435180133562745291832489327361580115634659656349921326068702211572180247130320142955005768023188910660542600708052044259687747727250
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.78986,
-1.78286,
-7.90981
],
[
-7.48779,
-1.3552,
-6.83639
],
[
-8.00307,
-2.08765,
-5.81906
],
[
-7.91054,
-3.35419,
-6.0991
],
[
-7.23924,
-3.93386,
-7.17037
],
[
-6.62659,
-3.07013,
-8.0718
],
[
-8.25599,
-4.50375,
-5.25511
],
[
-7.86122,
-5.62376,
-6.02516
],
[
-7.1103,
-5.34589,
-7.03817
],
[
-5.69313,
-3.42106,
-9.02409
],
[
-7.57529,
-0.260138,
-6.64056
],
[
-8.97566,
-4.52206,
-4.5335
],
[
-8.25782,
-6.59328,
-5.68475
],
[
-5.45827,
-4.40258,
-9.11934
],
[
-5.01454,
-2.78214,
-9.52231
],
[
-4.50581,
-0.0502914,
-8.38643
],
[
-4.27886,
0.903236,
-7.44081
],
[
-3.11252,
1.66548,
-7.8144
],
[
-2.50157,
1.56928,
-8.99466
],
[
-2.8156,
0.599478,
-9.91708
],
[
-3.8231,
-0.297166,
-9.6262
],
[
-4.14622,
-1.37626,
-10.1551
],
[
-4.80202,
1.35653,
-6.42417
],
[
-2.0963,
0.418678,
-11.1849
],
[
-5.42264,
-0.527721,
-8.3293
],
[
-2.86099,
2.4189,
-7.24298
],
[
-1.68398,
2.23594,
-9.11111
],
[
-1.1941,
1.14457,
-11.2186
],
[
-2.49445,
0.362872,
-12.1687
],
[
-1.51668,
-0.567232,
-11.1486
],
[
1.26507,
3.94321,
-2.92765
],
[
1.84461,
3.62962,
-4.10258
],
[
3.11054,
3.35979,
-4.3601
],
[
3.86989,
3.26325,
-3.19792
],
[
3.38083,
3.33433,
-1.86525
],
[
1.98402,
3.74394,
-1.74835
],
[
5.23158,
3.29046,
-3.07676
],
[
5.52285,
3.18845,
-1.69112
],
[
4.47979,
3.16021,
-0.931866
],
[
1.35261,
3.99482,
-0.563903
],
[
1.1291,
3.73196,
-4.92846
],
[
5.90514,
2.93253,
-3.7536
],
[
6.58617,
2.99054,
-1.46137
],
[
2.05825,
3.92318,
0.165381
],
[
0.33955,
4.09072,
-0.493593
],
[
-1.77492,
3.7883,
-3.23383
],
[
-2.43266,
3.4321,
-4.39605
],
[
-3.45196,
2.4805,
-4.29044
],
[
-3.77235,
2.077,
-2.97753
],
[
-3.11138,
2.50123,
-1.87976
],
[
-2.07486,
3.48603,
-1.94777
],
[
-1.4585,
3.95702,
-0.957288
],
[
-2.14877,
3.94226,
-5.50842
],
[
-3.71259,
2.21183,
-0.506512
],
[
-1.01744,
4.49914,
-3.3111
],
[
-3.7579,
2.02261,
-5.16451
],
[
-4.50109,
1.28099,
-2.94771
],
[
-4.47014,
1.46877,
-0.501159
],
[
-4.01029,
3.18577,
0.0894591
],
[
-2.76177,
1.748,
0.0480937
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16685"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4473148503200078565769159
|
4473148503200078565769159560065478542292237380677704397139839739134169008650154705789728505704681212650636689926460019632681862751572914578213430414275888
| 2025-04-16T16:30:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.388593
|
[
[
0.21561890018388066,
-2.201252978612303,
0.6011825908362641
],
[
1.649787332898069,
2.695595090258286,
0.40125672621296915
],
[
-0.37600537487061475,
-1.0717655099551118,
0.03895679320065643
],
[
-0.7828304856654591,
-0.3554481877754995,
-0.541739077209331
],
[
1.7449628681390914,
-0.000021800826230880335,
0.7182830170094262
],
[
-0.14051400679220927,
2.139996845442325,
-0.9514951677868164
],
[
3.3728556649777506,
0.3564026317023516,
0.4299615947899669
],
[
-1.7793202476595311,
-2.0803885482205695,
2.3021612483889835
],
[
0.39388482854986834,
-0.21837555626884136,
-0.1537344211483831
],
[
-2.4368761735665667,
-0.7087559233824658,
0.1245391045562697
],
[
0.06452795480927775,
-0.5730696422775096,
-0.19587782552417463
],
[
-2.7980688041857777,
0.5239944858932083,
-0.9446913398848134
],
[
0.3587824537244162,
1.6892703494995593,
-1.7694722596637065
],
[
-0.20807094425894343,
-0.5059290002082211,
0.16479530313030738
],
[
1.2879052130268387,
-0.2389019548501872,
0.46700104413665855
],
[
0.42691743469614524,
0.8792072065845274,
-0.7648647374194434
],
[
0.5947647034589765,
1.628209354797134,
-1.81359957179295
],
[
-0.6532108426961959,
-1.055985312545686,
1.0202836458043276
],
[
-1.7679978801310863,
-0.17957248881651255,
0.40327879437785386
],
[
2.0503935975525294,
0.47880908962879015,
0.38973661837073753
],
[
-0.5905887402533493,
1.4653164349049455,
-1.1675568154715221
],
[
-0.3506659943973422,
0.8725941807396871,
-0.550797838514165
],
[
-1.3422317623935018,
-0.7309106440652788,
0.8095427736682246
],
[
1.087285522741134,
0.8615233250138656,
-1.2225988725525452
],
[
0.2719497384328292,
-1.7401581254269054,
1.12791768809599
],
[
0.5208245698980749,
0.6537659032261235,
-0.402264941628658
],
[
0.6277561137065477,
-0.8078038731018108,
0.03610590691791973
],
[
-0.6960805958123224,
0.36265139907442706,
0.9256501618620628
],
[
-1.1760084793217478,
-1.2775065009114763,
-0.30186446550865353
],
[
0.39730235357827415,
-0.7314526953640362,
0.950215926721749
],
[
0.6455614147681313,
0.8716531796850443,
-0.22024715099319098
],
[
-1.0983130143630548,
-1.3223796756278103,
-1.653859222254335
],
[
-1.943852330679162,
1.2643931958919368,
-0.8835349441538068
],
[
2.745099551271203,
-2.158257469594865,
3.2294158820953682
],
[
-1.5154626846555916,
0.12995701569760984,
-1.2870335945384366
],
[
-0.5552253135224156,
-0.17359301252965975,
-0.13223276387031296
],
[
1.2801170199662921,
0.783992643649995,
0.4297898729385205
],
[
-0.13280256819556674,
-0.39174307545821807,
-0.4713591365786682
],
[
0.5412360536040841,
-0.9861604324449507,
1.17177180637066
],
[
-0.7028974329454957,
-1.6557455607740106,
1.1732678679552304
],
[
0.5680307334042607,
0.17085847213768834,
0.5948427588459974
],
[
0.30138225667327895,
1.18129022717684,
-0.3290711042958857
],
[
-1.0481884466643594,
0.8759592352023731,
-1.0737255674514186
],
[
0.8575815279693016,
-0.12398187582114709,
0.7700554206563444
],
[
0.43971634996240533,
1.4941882552819605,
-1.1869492427358674
],
[
1.214038798442568,
-1.9302273292335954,
1.2962484666173126
],
[
-3.1867802951403053,
-1.6440459255416304,
0.5531004724312863
],
[
-0.6020889006077866,
2.5800947995190557,
-1.2603950255123024
],
[
-0.8332716113226292,
-0.05783904178261125,
0.15398246382269448
],
[
1.502783020675058,
-0.26614978953612495,
-0.08894541443362378
],
[
-1.337218871982593,
1.6987627518433992,
-1.004607522244263
],
[
1.034728228813615,
-1.117757478552081,
0.43521081956713364
],
[
2.4510432263108903,
1.753813481745202,
-0.544080738819963
],
[
-0.9082958474810454,
0.6512117575063786,
-0.10638255425309132
],
[
-0.5574325464109556,
1.3237586541318491,
-0.5601558121359129
],
[
0.015515676375632255,
-0.994078717817199,
0.3768847988977188
],
[
0.07367387796295187,
-1.4785554958257967,
0.6039578934859021
],
[
-0.627270435742861,
0.4456789142487369,
-0.11980634625655895
],
[
0.8736739469268119,
0.0714839907159719,
-0.5881993781284266
],
[
0.5378753355517881,
-1.1266124285685821,
0.5917508982378852
]
] |
[] | null | null | null | null | null | null | 4.75634
| 1.792139
| null |
CO_6403091742849269757254650
|
6403091742849269757254650768309485605762539195484430233359566722355912995932216415428184306544464849316280175516083810702713726364655404765460758365942684
|
4885566566870212404715085669453167093169207870405915781673409051020057956989442538626372945047339077817802640543669799602692332520510516557834801205020717
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.19154,
-3.29514,
-4.74555
],
[
0.105652,
-3.4355,
-4.53646
],
[
0.814195,
-4.22228,
-3.72316
],
[
0.00987933,
-5.1819,
-3.23108
],
[
-1.39753,
-5.35819,
-3.50331
],
[
-1.97386,
-4.32239,
-4.24035
],
[
0.336773,
-6.27944,
-2.45362
],
[
-0.781948,
-7.02517,
-2.32475
],
[
-1.86762,
-6.49645,
-2.87773
],
[
-3.25295,
-4.10559,
-4.48178
],
[
0.674564,
-2.55661,
-4.91232
],
[
1.35844,
-6.50152,
-2.09739
],
[
-0.856492,
-7.92343,
-1.56344
],
[
-3.92536,
-4.69982,
-4.03135
],
[
-3.67241,
-3.38661,
-5.12415
],
[
-1.68814,
-1.04329,
-6.19958
],
[
-0.650686,
-0.349167,
-6.76919
],
[
-1.11977,
0.604736,
-7.72433
],
[
-2.43798,
0.800876,
-7.98586
],
[
-3.46238,
-0.032453,
-7.51326
],
[
-3.02753,
-1.15152,
-6.57771
],
[
-3.72943,
-2.05136,
-6.09878
],
[
0.578249,
-0.4095,
-6.6178
],
[
-4.88208,
0.373494,
-7.75834
],
[
-1.41107,
-1.71796,
-5.52165
],
[
-0.380823,
1.09304,
-8.17774
],
[
-2.76545,
1.74498,
-8.49004
],
[
-5.30485,
0.767423,
-6.86382
],
[
-5.41023,
-0.473961,
-8.08877
],
[
-4.99439,
1.15064,
-8.58602
],
[
-3.83201,
5.72097,
-5.15198
],
[
-2.90924,
6.75925,
-4.99887
],
[
-2.71089,
7.81789,
-5.76882
],
[
-3.78819,
7.99858,
-6.70173
],
[
-4.70974,
7.02456,
-6.94473
],
[
-4.68354,
5.83366,
-6.18736
],
[
-4.13719,
9.04542,
-7.44283
],
[
-5.23916,
8.71068,
-8.13428
],
[
-5.64553,
7.48887,
-7.93271
],
[
-5.56063,
4.8609,
-6.54886
],
[
-2.19439,
6.54231,
-4.2319
],
[
-3.64194,
9.89972,
-7.36056
],
[
-5.55855,
9.39242,
-8.85967
],
[
-6.30487,
5.09105,
-7.23843
],
[
-5.71369,
4.04157,
-5.86907
],
[
-2.52178,
2.82191,
-4.39016
],
[
-1.20319,
2.41768,
-4.03588
],
[
-1.1432,
1.11765,
-3.45087
],
[
-2.28663,
0.436827,
-3.22353
],
[
-3.58646,
0.876198,
-3.4036
],
[
-3.72669,
2.17961,
-4.00408
],
[
-4.80555,
2.76035,
-4.29099
],
[
-0.235368,
3.0774,
-4.18522
],
[
-4.74204,
-0.0686709,
-3.34008
],
[
-2.57032,
3.78809,
-4.61649
],
[
-0.16802,
0.917047,
-3.28291
],
[
-2.11303,
-0.553601,
-2.91837
],
[
-5.29183,
0.085308,
-4.26838
],
[
-5.48368,
0.00245457,
-2.49153
],
[
-4.42726,
-1.07067,
-3.52938
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8001"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4473559279391617947519004
|
4473559279391617947519004606932388642851825154237932673467816426661788516217142867194778599503747219667533804198264033438591748056468698008768092187773084
| 2025-04-16T15:43:19
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.496621
|
[
[
-1.5452408148041288,
-0.48729544476213615,
-1.6825402405741872
],
[
-1.2297929773896534,
-0.08930056644456964,
1.2753079408437165
],
[
-0.0702190598051916,
-0.24699673212531092,
-0.8086451367174823
],
[
1.0634049107230774,
-0.5185306088017335,
1.335887593992845
],
[
1.0827713195250823,
0.3063452783647018,
0.13776472260491163
],
[
-0.9658096584844023,
1.0621690337619105,
0.39266542994818365
],
[
-1.0141606343335638,
-1.6814257831039419,
1.1056675663845956
],
[
0.10747402874826924,
2.878916839498044,
-1.482805178008055
],
[
0.8429244608509012,
-0.9111752239800449,
0.25352736617274024
],
[
3.145957327728287,
0.7489240928255854,
1.3617889732526693
],
[
0.1602034781682736,
-0.5368606155205142,
-0.18327708421274022
],
[
-0.7412009459208897,
1.2606682193668761,
-1.8398131726008589
],
[
-0.2461823542540578,
-0.8450232834796899,
0.4497117759114921
],
[
-0.9505021298074928,
-1.4338254226523346,
-0.05389854566116434
],
[
-0.10209210981316662,
0.5092246721046662,
-0.2577323833279808
],
[
-1.4469474004926544,
1.3611341752837705,
0.0717394052879464
],
[
0.2917970551470918,
0.8708205888901529,
-1.9764014270669474
],
[
0.15431159737129999,
-0.4106333463993944,
0.8051326443015343
],
[
1.539174176668436,
0.09972312881707722,
2.0542053022853914
],
[
-2.001509243225391,
0.3978006071320919,
-1.9341431078158193
],
[
-0.07654328071805411,
-0.3936840527488086,
-0.4813285440654146
],
[
1.331499146678105,
0.08112166280787875,
0.5163450579651435
],
[
-0.016281052809477725,
-0.5971844204566295,
0.8262336172595629
],
[
1.0279330737323922,
-2.2297475312853825,
-0.6022363385610485
],
[
0.4226434686157028,
0.09489540312982417,
-0.09774312383297613
],
[
0.029468727267206632,
-0.8082505233719869,
0.041273910728480724
],
[
-0.33946331179566286,
0.5400478771572079,
-0.8001761272256964
],
[
0.3023020093170105,
0.5955279116876268,
0.049360058546928244
],
[
-1.100359800067163,
0.3932287296578524,
1.257819197740607
],
[
0.3179941775955182,
0.11989654359267218,
0.3952859227468965
],
[
3.202807667941965,
1.9832919831767513,
0.8984305138436605
],
[
-2.794807823572453,
0.3222369215211522,
-1.364334446151634
],
[
1.5262169824229386,
-2.231109164147862,
0.7344838462266877
],
[
-1.7633319025513825,
0.30445720528087,
-1.2444240260457138
],
[
-1.0780272865583573,
0.8365152462943936,
-1.856148430540212
],
[
-1.3359309580967456,
-2.026885916828018,
0.5975139876462741
],
[
0.5028848401143995,
-0.5508585482596257,
1.54021057875166
],
[
1.1727214802460828,
0.41715183849773163,
0.49513133833697337
],
[
-0.33906219383458236,
-0.7355896308761529,
0.08234366325579746
],
[
0.041421565502262246,
2.4346299129845157,
-0.9754971992957948
],
[
0.3962286583656954,
-0.21879792264083317,
0.4011569887739978
],
[
0.07523064929298315,
0.5316525866420531,
-0.33891562316339835
],
[
-0.16370556319928548,
-0.408548400283854,
0.35803702477836497
],
[
0.5182183872536492,
-0.1483989018044541,
0.3745435709281258
],
[
0.13377349048190104,
-0.7630564542867885,
0.32218271639127644
],
[
0.5020869406026286,
-0.4731327284282025,
0.8099677418864504
],
[
3.7794895400743935,
1.7924422254998507,
1.126035685986704
],
[
-1.7137190312787136,
-1.2849781360135486,
0.0954526318649468
],
[
0.0313525506688562,
-1.419307120666416,
-0.31312568965059856
],
[
0.015107186516888667,
0.38685073725615315,
-0.6994413138646184
],
[
-1.1330216431250897,
-0.4500630251530869,
0.41910712594260935
],
[
0.33134511790443283,
0.25746395952483614,
-0.4242752598454821
],
[
-1.6715517766457768,
-1.5593731762653325,
-0.053363432619031016
],
[
0.7702028586096062,
-0.11609177711643413,
0.3075772525565177
],
[
0.07903238028194817,
0.5253908100388074,
-0.23747310762666263
],
[
-0.8605389598553222,
0.8583794274810725,
-0.8992934595112824
],
[
0.12909103454271498,
0.9877692406996628,
-0.4185828539264512
],
[
-0.488084671453127,
0.8570221310289842,
-0.11149431482089325
],
[
0.5596224336579356,
-0.5309544245692535,
-0.06808597953432141
],
[
-0.398608914028799,
0.2913846625189972,
0.31331909355399523
]
] |
[] | null | null | null | null | null | null | 4.331899
| 1.56702
| null |
CO_6500798249418149932115624
|
6500798249418149932115624598871889282330257378039820110047911366285559328704868876734120161573270589571381371386843188050704189260021705118852460831824031
|
3236826940555520480900041508940490453505580357509902062095158262857018486169503726663761066567643855631875021650760298939653811819664929342784952094737473
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.673474,
-3.28215,
-4.5847
],
[
0.541346,
-3.2538,
-4.02339
],
[
1.00636,
-4.22305,
-3.21775
],
[
0.154414,
-5.26747,
-3.1959
],
[
-1.13815,
-5.46255,
-3.76781
],
[
-1.51173,
-4.38425,
-4.62187
],
[
0.385068,
-6.41018,
-2.41234
],
[
-0.789549,
-7.19526,
-2.51299
],
[
-1.72098,
-6.62511,
-3.30236
],
[
-2.75325,
-4.32508,
-5.28403
],
[
1.02181,
-2.25899,
-4.03714
],
[
1.0495,
-6.68453,
-1.61726
],
[
-0.871937,
-8.11135,
-1.98882
],
[
-3.22128,
-5.17445,
-5.39935
],
[
-3.13997,
-3.49078,
-5.70337
],
[
-1.76937,
-1.12715,
-6.123
],
[
-0.870321,
-0.0538803,
-6.10409
],
[
-1.12525,
0.941065,
-7.13781
],
[
-2.35701,
1.06874,
-7.73628
],
[
-3.36501,
0.281745,
-7.34764
],
[
-3.14531,
-0.924123,
-6.56499
],
[
-4.05956,
-1.75808,
-6.41893
],
[
0.162477,
0.0713904,
-5.47448
],
[
-4.68208,
0.624446,
-8.09967
],
[
-1.55162,
-1.918,
-5.46383
],
[
-0.571895,
1.80848,
-7.05976
],
[
-2.44591,
1.96856,
-8.29652
],
[
-4.57549,
1.45765,
-8.78081
],
[
-5.52726,
0.757851,
-7.48814
],
[
-4.99554,
-0.211865,
-8.77464
],
[
-4.01319,
5.14696,
-5.79785
],
[
-3.17119,
6.28941,
-5.7499
],
[
-3.43905,
7.5232,
-6.35064
],
[
-4.52655,
7.4264,
-7.09049
],
[
-5.50936,
6.42198,
-7.02011
],
[
-5.1913,
5.23132,
-6.38744
],
[
-4.98841,
8.25329,
-8.15088
],
[
-6.20814,
7.75609,
-8.59392
],
[
-6.54223,
6.67791,
-7.93844
],
[
-5.9924,
4.08734,
-6.31216
],
[
-2.23133,
6.19607,
-5.24162
],
[
-4.50732,
9.09717,
-8.39654
],
[
-6.69914,
8.26697,
-9.43196
],
[
-6.85588,
4.06187,
-6.86335
],
[
-5.58608,
3.28142,
-5.88367
],
[
-2.5209,
3.00365,
-4.57017
],
[
-1.30646,
3.47006,
-4.16888
],
[
-0.655829,
2.77592,
-3.03832
],
[
-1.33374,
1.73153,
-2.41171
],
[
-2.5271,
1.23014,
-2.85457
],
[
-3.18889,
1.94451,
-3.9467
],
[
-4.35477,
1.68062,
-4.28096
],
[
-0.665561,
4.46202,
-4.6015
],
[
-3.2575,
0.00650532,
-2.34943
],
[
-3.13107,
3.61802,
-5.14475
],
[
0.348445,
2.79602,
-2.7822
],
[
-0.843443,
1.10685,
-1.6241
],
[
-3.13704,
-0.893219,
-3.01177
],
[
-4.32386,
0.273128,
-2.16657
],
[
-2.73196,
-0.360569,
-1.45153
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7456"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4473210002758617763746788
|
4473210002758617763746788876510026286100649167626874197237673806123003334508676178676985880805755666381646056666890828477390450975848338782040633652291362
| 2025-04-16T16:57:14
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.191994
|
[
[
-0.7906967341130268,
-0.8592640552006447,
-0.41411201481430004
],
[
2.4590135486078193,
0.4365897980711725,
-0.31805488734097903
],
[
-1.5464289912510052,
0.8027562914077817,
-0.7142718373986212
],
[
-2.4515158950434066,
-1.9513543206539645,
0.180699955517928
],
[
1.0094946567538599,
0.6530287134598135,
-1.2374944422423988
],
[
-1.658191296234004,
-0.7356329949800534,
1.9356825335042902
],
[
1.6555677679480183,
-1.854457230488089,
1.6989882451836822
],
[
1.5045522761142023,
5.840147421020193,
-0.8398326002427889
],
[
-0.121930753706649,
-0.034522510028093464,
-0.7886326027673585
],
[
-0.6769093254778701,
0.6105882649723028,
-0.8648493517830411
],
[
-0.44951230103354933,
-0.4950185916668319,
0.7988144943632178
],
[
-0.8749748700438297,
-0.2840171012662864,
-1.0991802964410669
],
[
-0.1484791253966702,
-1.9304614953946586,
0.9544786181351773
],
[
0.9124718106866727,
0.7683598841938312,
-0.49961518668029475
],
[
1.3419759141804883,
-0.8462071235161761,
1.389338188460716
],
[
0.892472285967719,
-2.2051644207841363,
1.0162551205519625
],
[
-1.7473218753912831,
2.589695612122647,
-3.352830121796457
],
[
1.846560627167791,
1.9906075075047815,
1.9358603263302827
],
[
-0.7559187227847509,
-3.8820066181057857,
1.308195277241926
],
[
1.064753534354386,
-0.013407443736297113,
0.7840229985227254
],
[
-1.8220338900016153,
1.6521766950229917,
-1.5555007617870091
],
[
-0.6014731303323981,
-0.03474717945040245,
-0.6398069981805226
],
[
1.9886040859045742,
0.8500275010698184,
0.641446161307965
],
[
0.40655451878650467,
1.0475726763889708,
-1.1839657923875067
],
[
-0.6863887185905397,
-0.8359471765332959,
0.38438765615459947
],
[
-0.23501089380718695,
-0.9121118886242976,
-0.34582569311995787
],
[
-0.44593909887214045,
0.46868790777839164,
-0.35088411583996215
],
[
0.3656643370134403,
-0.1977199326578718,
0.08770346649791078
],
[
-0.846423944035679,
-0.28502444939989713,
0.8697625047549785
],
[
0.4527559360053137,
-0.18962428810067006,
0.31860170869116544
],
[
1.1052902986806603,
0.5472116271215858,
-0.029273155158614957
],
[
-2.2060360392725387,
0.48801962529727605,
-1.1729990105110468
],
[
-1.601375647303447,
-1.4480011482174389,
-0.17999095241915328
],
[
2.5793446005215754,
-0.473462295617847,
1.3915020572453558
],
[
-1.8615169066031056,
0.8952389157965769,
0.24015908022226537
],
[
4.859554939516078,
5.202868550097075,
-0.4225268191762102
],
[
-1.3790131953219849,
-1.2340123046991813,
-0.22259444993733007
],
[
0.7537765360520616,
-0.2872282131601253,
-0.45533610018739895
],
[
1.2465011666225523,
-0.3613734589324766,
0.8747580495243267
],
[
-5.554377976315283,
-3.5117161984882306,
-1.484075746252342
],
[
0.747367321495554,
0.4054123082897631,
0.182968765434007
],
[
0.08729064022877715,
-0.4754613808076643,
0.24352370104391238
],
[
-0.5198011770460209,
0.6324134184654714,
-0.1762668431761703
],
[
2.205624080285483,
-0.35705049141462647,
1.271860494583619
],
[
0.00254675647644028,
0.19469268456457142,
-0.020058109623323293
],
[
-3.693303383571964,
1.3845421185693105,
-2.161240919943226
],
[
1.4208985832795678,
2.3871548920341463,
-1.0951734532406519
],
[
1.3862203093902636,
-1.5150767441308761,
1.0177728641884833
],
[
2.263779680026569,
-0.1845268376871553,
1.7551621053765105
],
[
-1.359932989605724,
0.7985239548670838,
-1.3285980881271553
],
[
-0.3874010277346517,
-1.9356912063250704,
1.2815913994989123
],
[
0.6189835554874578,
0.2567016185782637,
0.2771634046447976
],
[
-1.1819927256600296,
-1.6003522544513928,
0.7145927317674856
],
[
0.5606024624060891,
0.3673199785003649,
2.2237546121263208
],
[
-0.13881847032969602,
0.024564984305815853,
-0.19122572445771896
],
[
1.7393558895047445,
-0.00650726079542692,
0.4583932695123908
],
[
-0.8159953523286329,
-0.16892096397540984,
-0.6007316041556979
],
[
-1.740361936715238,
-0.23602084378703178,
-1.17763463321802
],
[
0.26582629332102653,
-0.772141234053963,
-1.489687061297079
],
[
0.5556893094341518,
0.8193343883289785,
0.1748379959526458
]
] |
[] | null | null | null | null | null | null | 7.131875
| 2.091667
| null |
CO_2137045555973801859782907
|
2137045555973801859782907657164232999424200078468199865836827932692970314456107131869912985033390574030303692001891512678173890916015511666626213252707705
|
12169515985904652751857545625159265793739889137121341494484947616383207547428764718306104369939177164568855276995306928778039592152946199715952948755657169
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.870292,
-3.33705,
-4.81936
],
[
0.317389,
-3.27498,
-4.23105
],
[
0.986156,
-4.14527,
-3.40164
],
[
0.141602,
-5.15327,
-3.14796
],
[
-1.20467,
-5.39434,
-3.63617
],
[
-1.6439,
-4.44329,
-4.64236
],
[
0.319472,
-6.28896,
-2.40738
],
[
-0.779974,
-7.25179,
-2.56319
],
[
-1.71094,
-6.6372,
-3.25756
],
[
-2.90167,
-4.60362,
-5.16308
],
[
0.933163,
-2.42202,
-4.62752
],
[
1.09753,
-6.3482,
-1.70047
],
[
-0.747457,
-8.17263,
-2.10271
],
[
-3.48902,
-5.36797,
-4.76207
],
[
-3.39882,
-3.90843,
-5.82405
],
[
-1.7726,
-0.961006,
-6.059
],
[
-0.868415,
-0.0109005,
-5.97115
],
[
-1.13907,
0.934558,
-7.10241
],
[
-2.40103,
1.21568,
-7.65464
],
[
-3.37419,
0.203729,
-7.51948
],
[
-2.96499,
-1.03731,
-6.65059
],
[
-3.68591,
-2.00224,
-6.38177
],
[
-0.0260012,
0.015518,
-5.1245
],
[
-4.86345,
0.299219,
-7.72432
],
[
-1.41259,
-1.7909,
-5.54625
],
[
-0.597007,
1.81628,
-6.94748
],
[
-2.44389,
2.16471,
-8.1478
],
[
-5.17987,
1.28318,
-8.13297
],
[
-5.24054,
0.264476,
-6.72594
],
[
-5.36366,
-0.446253,
-8.36744
],
[
-4.15582,
5.13736,
-5.67483
],
[
-3.21973,
6.15127,
-5.68777
],
[
-3.28403,
7.35232,
-6.33977
],
[
-4.46614,
7.38816,
-7.09917
],
[
-5.35818,
6.31071,
-7.31639
],
[
-5.27196,
5.12822,
-6.46707
],
[
-4.9156,
8.49079,
-7.79156
],
[
-6.13361,
8.05585,
-8.34268
],
[
-6.44672,
6.79928,
-8.12449
],
[
-5.98618,
4.09217,
-6.44158
],
[
-2.38152,
5.9088,
-5.06004
],
[
-4.51708,
9.42523,
-7.89268
],
[
-6.62172,
8.63833,
-9.09359
],
[
-6.9339,
4.12358,
-6.97369
],
[
-5.7284,
3.2906,
-5.85624
],
[
-2.40005,
3.27048,
-4.26069
],
[
-1.12552,
3.53773,
-4.0295
],
[
-0.668616,
2.61691,
-3.19177
],
[
-1.34151,
1.48563,
-2.76891
],
[
-2.58912,
1.16863,
-3.06108
],
[
-3.18911,
2.15393,
-4.0619
],
[
-4.28504,
2.00458,
-4.6235
],
[
-0.452985,
4.4956,
-4.50641
],
[
-3.37737,
0.0324385,
-2.5106
],
[
-2.94785,
3.95951,
-4.8178
],
[
0.291446,
2.45327,
-3.34658
],
[
-0.667725,
0.954633,
-2.05165
],
[
-3.84021,
-0.50323,
-3.28686
],
[
-4.02465,
0.431863,
-1.64235
],
[
-2.8114,
-0.824587,
-2.08101
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7509"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4473178835130626564107499
|
4473178835130626564107499515523121832178664056210534233869963538597481203494763945923787671840341586034871026572628784322889926546429506636486992008544618
| 2025-04-16T18:52:57
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.083067
|
[
[
-0.017764148526981913,
0.48862672275188446,
-1.077190359353076
],
[
1.3868100612033114,
0.3329270404147264,
1.2509243052204129
],
[
-0.2938230260813275,
-0.5589329444059161,
2.1580753403584825
],
[
-2.0569632592934695,
-1.8216089217833897,
-0.5651903845987718
],
[
-0.5001572379790521,
0.5160415092378394,
-2.588381679774459
],
[
2.761261352794954,
1.5194218273417155,
0.38542969557133067
],
[
-0.29167910478448217,
0.38133525688103664,
0.9585591803122232
],
[
1.4005391364982394,
0.6519966477869793,
-0.7375540247828498
],
[
-2.582241322662135,
-1.4113411347798772,
-0.3911351107215318
],
[
1.0116585255384996,
-0.5431614198172705,
0.6597458131540153
],
[
0.021912662254839968,
-0.1633994126257473,
-0.8118063798918355
],
[
-0.29523712950952585,
0.2147060857967732,
-0.829529289156008
],
[
1.5138452035800993,
0.42073544804407664,
1.3106626947538698
],
[
-0.7582387023434326,
-0.16736896269680762,
-1.2571947546444384
],
[
-1.5466414753601183,
0.3751146761764965,
1.5591606921562193
],
[
-1.329734227649351,
-1.8835979083092877,
0.973172883326723
],
[
-0.39827934683915445,
0.6867312950113545,
1.3878204448241955
],
[
1.4326892831301392,
-0.4646030091909558,
-1.0040784801766758
],
[
-2.4701884781830024,
0.07214095689006589,
2.429764460526869
],
[
3.672137364458085,
1.5001855108514126,
1.7421138465128223
],
[
-5.219910642930008,
-2.9662955088577387,
-3.2137094036625733
],
[
1.8711524104898174,
0.6382588996712715,
1.1471886958694135
],
[
0.14287431496751854,
0.23842971975870972,
-1.2475072138330459
],
[
0.525221690033595,
2.1219053412949975,
-0.8540343442702332
],
[
1.2572077638756087,
0.9005553549347896,
0.028819956908749857
],
[
0.2325677601934275,
0.009054164709820461,
-1.0909020890064436
],
[
0.9184777390769047,
0.2829950093373494,
0.1626101859347565
],
[
-0.9786801245220984,
-0.9230656612695876,
-0.09845819790629691
],
[
0.3102762343832906,
-0.5630655435076427,
-0.6621958850243989
],
[
0.0668930330360161,
-0.26552231095268336,
-0.25439204640451807
],
[
-0.10897529402530778,
-1.739256152065773,
-2.477204790194118
],
[
-0.5863087031983607,
-0.26634319343952156,
1.4052441417714538
],
[
0.4758082936388691,
0.6663631754092458,
-0.7394533725336957
],
[
0.00851536571885559,
-2.217310706286693,
0.5076505551330747
],
[
0.39887386870363156,
1.1420977500714837,
-0.5924187054379543
],
[
-1.7225045987289738,
0.9236120489787351,
-0.22206887699805491
],
[
-0.2866493023730524,
3.7054886967680307,
-0.1161177955787745
],
[
1.00144627906991,
-2.317035136026887,
1.155328138171555
],
[
0.1944199243510367,
-0.31565858695943216,
-0.5114319049932065
],
[
0.07448782219316599,
0.3661920781579105,
-0.2306645096732305
],
[
0.42387197367920654,
0.12216491986771222,
1.0049414258442975
],
[
0.28517275463523717,
-0.07462918917188194,
0.058926179867399106
],
[
-0.9191802375600944,
-0.2780376249794335,
-0.36779698364327146
],
[
0.3441058727592604,
0.5261236633947274,
1.292679600866294
],
[
0.33697204402657377,
0.5986544635788597,
-0.44697550095536465
],
[
-0.9218211114876406,
-0.5779654496078865,
-1.753501260197118
],
[
0.8121055922087496,
2.460739439943063,
1.4325808728703875
],
[
1.3876686704605434,
0.13555228602390337,
1.9471610118067773
],
[
-0.6264768726414802,
0.8233499043501734,
-2.7337988657947085
],
[
-0.9444138096198497,
-0.9688928462717344,
1.3269285701269824
],
[
-0.32334964442724146,
-4.2295655744586504,
2.469520670982933
],
[
0.45258681600010137,
1.4576453249249308,
0.38187297176940405
],
[
-0.09198350355289933,
0.13214993843186282,
-0.7693355765315945
],
[
0.29113878804988075,
-1.607030326452084,
2.5239469577885676
],
[
0.022843255924546696,
-0.15688308873260515,
-1.3728208012849803
],
[
-0.9241757823294429,
-1.1063267007638844,
-0.701600846238868
],
[
1.016645397487068,
0.8913231372143533,
0.6090531756942218
],
[
-0.17384105520397114,
0.861258803980072,
-1.2110640209149874
],
[
0.06880929278738332,
1.5651709569568415,
-1.5360042606733026
],
[
0.24823694549686787,
-0.14213148786770136,
0.1956406238758384
]
] |
[] | null | null | null | null | null | null | 6.809868
| 1.930051
| null |
CO_1248460012658471982390295
|
12484600126584719823902958026280474879822797887089081800675354506213235743713485514050173631890071077477857251328990995863113150648744761971144647376923719
|
10775118638767831378592741693212128019325399975481775042323267158517841613391887982526133492002439733339487081217211367787100092828769393550264386725691962
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.76551,
-3.26836,
-6.77826
],
[
-6.47079,
-3.84243,
-5.79267
],
[
-7.49822,
-4.65725,
-5.90884
],
[
-7.98055,
-4.6534,
-7.11018
],
[
-7.54805,
-3.91298,
-8.13879
],
[
-6.30491,
-3.34806,
-8.04567
],
[
-9.05568,
-5.3975,
-7.62411
],
[
-9.32408,
-4.90999,
-8.90298
],
[
-8.31996,
-4.03463,
-9.25784
],
[
-5.69241,
-2.84246,
-9.16359
],
[
-6.1293,
-3.64037,
-4.74627
],
[
-9.54677,
-6.00082,
-6.95113
],
[
-10.1933,
-5.22974,
-9.58908
],
[
-6.26374,
-3.04266,
-9.94477
],
[
-4.63945,
-2.75757,
-9.4115
],
[
-3.35582,
-1.38897,
-6.89412
],
[
-2.80339,
-1.0528,
-5.68685
],
[
-1.84945,
-0.0583097,
-5.84571
],
[
-1.07376,
0.0128545,
-7.04553
],
[
-1.46323,
-0.679796,
-8.15257
],
[
-2.6447,
-1.3197,
-8.06354
],
[
-3.25028,
-1.80623,
-9.10496
],
[
-3.15786,
-1.43143,
-4.55115
],
[
-0.610127,
-0.601764,
-9.33704
],
[
-4.22794,
-2.06751,
-6.86925
],
[
-1.56821,
0.386927,
-4.92575
],
[
-0.357952,
0.803126,
-7.06546
],
[
0.406584,
-0.136071,
-9.10962
],
[
-1.11264,
0.206417,
-9.91648
],
[
-0.548581,
-1.51502,
-9.91199
],
[
0.0296546,
4.80831,
-3.8756
],
[
-0.49879,
4.59203,
-5.15333
],
[
-1.13132,
5.47995,
-5.8728
],
[
-0.948843,
6.73895,
-5.40312
],
[
-0.40551,
7.10323,
-4.16921
],
[
0.14886,
6.01774,
-3.3755
],
[
-1.2073,
7.81466,
-6.12346
],
[
-0.84391,
8.95751,
-5.31278
],
[
-0.363018,
8.51193,
-4.13556
],
[
0.563076,
6.16283,
-2.11484
],
[
-0.554577,
3.58679,
-5.61566
],
[
-1.7767,
7.83055,
-6.96849
],
[
-0.521545,
9.95829,
-5.62619
],
[
0.870182,
7.11229,
-2.03702
],
[
0.85513,
5.33924,
-1.5299
],
[
0.225937,
2.61915,
-2.41942
],
[
-0.523308,
1.5002,
-2.92472
],
[
-0.771415,
0.543736,
-2.01872
],
[
-0.305501,
0.587147,
-0.657877
],
[
0.47204,
1.65938,
-0.285319
],
[
0.72741,
2.85422,
-1.2161
],
[
1.32229,
3.84694,
-0.849586
],
[
-0.979745,
1.54958,
-4.0514
],
[
0.585212,
1.79789,
1.20143
],
[
0.180975,
3.54709,
-2.94782
],
[
-1.47421,
-0.116675,
-2.22091
],
[
-0.82605,
-0.266998,
-0.165582
],
[
1.56246,
1.68486,
1.76313
],
[
0.102626,
0.899155,
1.81137
],
[
0.0877392,
2.7339,
1.50679
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13514"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4472778277304958260623437
|
4472778277304958260623437308734708455863643804371658293893433361140535302118785566826314375015761164387753886888401121438682084805959112988313756189683317
| 2025-04-16T21:21:56
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.474636
|
[
[
-1.1642741528062472,
-2.560585289174179,
1.2607983116785777
],
[
-0.1612294728665616,
3.0732010342038714,
-2.7334606257842835
],
[
0.43582658984252215,
-1.0427722700871753,
0.6039492206651221
],
[
-1.2341120421381526,
-0.9038813817039651,
1.7450062322429918
],
[
-0.05891360427726793,
0.3863667938566225,
-1.1997373169761523
],
[
1.9467794076924518,
1.6044761807323396,
-0.0969942257586129
],
[
1.7471093912821702,
-2.2043448392204152,
0.13952183609496366
],
[
-0.2046950487702822,
1.0158041338713963,
0.04137850494708896
],
[
0.3651036391500056,
0.844884518347208,
-1.0142083348478543
],
[
-0.9789576547870621,
-0.6069716987069933,
1.2102531121720461
],
[
-0.07785938127143711,
-0.1843850370674004,
0.4327577122094771
],
[
-1.2008691200879578,
1.589676012071067,
-0.4074764396354313
],
[
-0.57528554798683,
-1.524625519809787,
1.4494972098020094
],
[
0.9486591553917176,
0.34229542142141056,
-1.3569061751534626
],
[
0.13066688607846252,
-1.1549552068780098,
0.21416490178009379
],
[
-1.7621610717460665,
0.2597804699552058,
-1.0564579812782025
],
[
-0.7839015790318038,
2.4074232741972836,
0.011256887731554994
],
[
0.14221214510095648,
0.14062501889819476,
-0.1082749637473132
],
[
-0.9293404471040034,
-1.329153148657083,
1.6742273418564435
],
[
2.22072779767406,
-0.5006992892778096,
-0.20132305605097212
],
[
2.987292407966406,
1.5791949081582934,
-1.6156597831283024
],
[
-2.5123904240990598,
-2.6325393467764333,
1.1797985020026598
],
[
2.461910270748379,
-1.181788914371697,
0.5261887095505783
],
[
-0.6741340228282322,
1.640789281338696,
3.0369573161637557
],
[
-0.6723734402098681,
0.8089616946759566,
0.30751914465729085
],
[
-0.9878299504451236,
-0.8278033978207644,
-0.5277454808806095
],
[
0.1990256258263187,
0.8206613299083367,
-0.5621245424529999
],
[
1.0751565828801382,
0.02283189452932474,
-1.8605542234965124
],
[
-0.846935640461706,
-1.0422345551988077,
-1.1979073517915473
],
[
0.16024814319529118,
0.9705190001680067,
-0.13097260301096172
],
[
0.9419117008247854,
-0.8165330672170001,
-0.12376418801956611
],
[
1.7715407274197645,
1.5186239278299447,
-1.495411123011957
],
[
-3.335202613560866,
-1.4956322799418502,
1.8270597896436944
],
[
3.199160746803925,
-0.3491287369140661,
-0.923616385389125
],
[
-1.9699401755857588,
1.2761015039450971,
-0.07628656522296261
],
[
-1.1264953454880504,
-0.5247576941218587,
0.3069259237159308
],
[
0.08767094341998533,
0.6376604750374433,
-0.12373296586475767
],
[
-2.4264297609369136,
-1.3651019907906747,
-0.3112337137974157
],
[
2.6032338853604124,
-0.20248391311239097,
0.2530612020558089
],
[
1.3259051772749284,
-0.08001978092776467,
-0.1605616656664925
],
[
-0.7893524468921083,
0.5688286329160316,
0.40724617624371917
],
[
0.21045813817867104,
0.3142167305047375,
-0.23272950830097675
],
[
0.6010871898076829,
-0.17723950002666067,
0.4725863407190549
],
[
-1.2975277076823803,
0.9632381671230972,
0.23922718562944162
],
[
0.2220914263320832,
-0.15928979649908806,
-0.1444597066061242
],
[
-0.4214409820145393,
-2.5847781227403197,
0.7534816601455376
],
[
1.6621547753305181,
0.7489197564151953,
-0.7090724813409403
],
[
0.0018324195928858074,
0.477191608553298,
0.9443140721808782
],
[
-0.578360062953382,
1.6883597033176467,
-2.13961957773839
],
[
-0.5922235669704017,
-0.4070679497766877,
0.98026291431447
],
[
0.19035497325139505,
0.9132393553257131,
0.5479011163736053
],
[
0.6870391801490487,
-0.9702761611861633,
-0.1395174996845736
],
[
-1.3172930662402706,
-1.5384716781852463,
0.9323889436082151
],
[
-0.626611301363572,
-1.5128218107280453,
-2.4986830308560823
],
[
0.5458673399006675,
0.8811282363873237,
-0.46789868108740085
],
[
-0.6336362861954682,
1.1311526502469742,
-0.09506105400672443
],
[
0.6987865158957194,
-0.38191113218083655,
0.12285050635038061
],
[
-0.4492130887166352,
0.8633272717361303,
0.9480780763994496
],
[
0.3094154569208638,
0.19581364665040174,
0.2840006229068041
],
[
0.5097493777618634,
0.576972411628563,
0.8588217413408588
]
] |
[] | null | null | null | null | null | null | 4.116111
| 1.849852
| null |
CO_7656021799606575369741461
|
7656021799606575369741461094645109286559040717110218590638329467244116298421957100047667731714876210267793051309171749236393551886145586835550050639561674
|
184249593738283062121392769089026640920746202753742440118643158018387443291121419362568377372339903987074102170940053097061054087509298727373065495641925
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.67314,
-3.28439,
-5.88361
],
[
-1.67205,
-4.21701,
-5.65312
],
[
-1.64288,
-5.21285,
-4.84414
],
[
-2.79797,
-5.27617,
-4.21458
],
[
-3.96823,
-4.4966,
-4.27239
],
[
-3.91757,
-3.43589,
-5.22815
],
[
-3.09238,
-6.19947,
-3.23175
],
[
-4.3784,
-6.01053,
-2.86631
],
[
-4.95456,
-4.97607,
-3.41899
],
[
-4.84146,
-2.44555,
-5.34446
],
[
-0.806795,
-4.0032,
-6.30678
],
[
-2.4607,
-7.02695,
-2.98511
],
[
-4.86935,
-6.45526,
-2.0699
],
[
-5.60989,
-2.53504,
-4.62329
],
[
-4.78663,
-1.59632,
-5.97795
],
[
-2.12602,
-1.09612,
-7.00864
],
[
-0.844943,
-0.680485,
-6.9264
],
[
-0.580819,
0.633972,
-7.38155
],
[
-1.6018,
1.47082,
-7.86938
],
[
-2.92651,
1.08878,
-7.76444
],
[
-3.22059,
-0.28331,
-7.32494
],
[
-4.37803,
-0.588151,
-7.48934
],
[
-0.0501218,
-1.36731,
-6.33341
],
[
-4.13335,
1.79029,
-8.19985
],
[
-2.25878,
-2.15835,
-6.71366
],
[
0.266727,
1.12081,
-6.97627
],
[
-1.27315,
2.4643,
-8.06251
],
[
-4.87175,
1.80571,
-7.27107
],
[
-4.62866,
1.38712,
-9.0305
],
[
-3.90467,
2.81031,
-8.43955
],
[
-2.21176,
4.85225,
-5.20611
],
[
-0.994393,
5.32622,
-5.46961
],
[
-0.628316,
6.64375,
-5.7947
],
[
-1.83307,
7.36912,
-5.6374
],
[
-3.14074,
6.96,
-5.52264
],
[
-3.31335,
5.59423,
-5.25972
],
[
-1.86493,
8.72233,
-5.78051
],
[
-3.16275,
9.1257,
-5.80255
],
[
-4.04583,
8.09317,
-5.67165
],
[
-4.50333,
4.93255,
-5.05948
],
[
-0.163618,
4.57346,
-5.58323
],
[
-1.03068,
9.28477,
-5.74494
],
[
-3.54976,
10.109,
-6.10964
],
[
-5.21158,
5.5065,
-4.68852
],
[
-4.41956,
4.04999,
-4.5354
],
[
-1.84706,
2.29204,
-4.3078
],
[
-0.6916,
1.57495,
-4.57614
],
[
-0.641711,
0.212796,
-4.10845
],
[
-1.53171,
-0.219952,
-3.10558
],
[
-2.64427,
0.533239,
-2.86781
],
[
-2.92707,
1.78109,
-3.57744
],
[
-3.96977,
2.47357,
-3.46614
],
[
0.256489,
2.15022,
-5.1919
],
[
-3.68389,
0.0405325,
-1.8891
],
[
-2.07378,
3.21119,
-4.73004
],
[
0.116484,
-0.447777,
-4.40248
],
[
-1.50854,
-1.22176,
-2.71415
],
[
-3.97978,
0.779646,
-1.1955
],
[
-3.40802,
-0.912582,
-1.42393
],
[
-4.576,
-0.260624,
-2.53829
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9862"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4470612935647919213235023
|
4470612935647919213235023733435224897890590914317737161028602723301819951304933518618710997149898923557350978850714419877824852988653205953755097763895413
| 2025-04-16T21:22:14
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.074603
|
[
[
-0.41030247828663297,
-0.296636489142398,
0.13550024909922265
],
[
-1.385738967836967,
0.23958277128142652,
-1.4666824041778141
],
[
1.9222960346301772,
-0.6789691204131484,
1.519382799648205
],
[
-1.7566841854234216,
0.129896305952149,
-1.1289454173584341
],
[
-0.019589733937092988,
-1.7116158722395347,
1.2170612764844395
],
[
-0.5968158255734745,
3.7805996611342487,
2.5951378071621716
],
[
1.628430511727027,
-0.19043519684361115,
-3.3554753321343926
],
[
-0.5271557290675615,
-0.8925676869963004,
-0.42834064458616267
],
[
-1.1466423081602661,
1.7152064200425043,
1.295983945583519
],
[
2.3888677741382196,
-2.2601804594028194,
-1.935101454512022
],
[
0.6721392740488048,
-0.11077490433718241,
1.008332498769324
],
[
-0.21322043159713885,
0.3857770420435744,
0.6268454675246352
],
[
0.5567040294654257,
-0.35341831407191276,
0.7007595826231964
],
[
-0.6497460507945385,
0.19245813229057382,
-0.8630410686503864
],
[
-0.55190362316363,
0.13116557327331935,
-0.09173893000689999
],
[
-0.3997272742683953,
0.8913448192663036,
-1.1721924381784958
],
[
0.6755216741530511,
0.785891991400841,
-1.8624752532993087
],
[
1.196476336362828,
-1.0572211895068526,
0.23470691143884378
],
[
2.4462991933441653,
-0.525724713638842,
0.3838633841384413
],
[
0.2858748194773878,
0.41125215216205596,
-0.5262797741687695
],
[
-1.4982644810486163,
-0.1569225500671547,
1.3158707236323313
],
[
0.19558598510492364,
-0.17861804488966052,
0.9169513226196039
],
[
-1.2259769362464015,
0.0969447906801662,
1.3452585768457632
],
[
2.608545988088235,
-0.9725267581786041,
-2.1954118338168933
],
[
0.3991635409176875,
-0.4233026029949918,
-0.120101655804122
],
[
-0.642612655702891,
-0.15471791902484855,
0.12403824915621786
],
[
-1.2922286141857275,
0.7575318674498531,
0.310086299608206
],
[
-0.4426998003107661,
1.826981734256673,
0.6245384971971237
],
[
-0.6576816818083471,
-0.8312811989535919,
1.9474819061756414
],
[
-1.7709769940690572,
-0.72587173519203,
-1.1864418827202305
],
[
0.0751820814966145,
1.1173108282819049,
0.5501256949037058
],
[
-1.5052374289558315,
-0.4497724856569529,
0.7579394900265187
],
[
2.163964185668183,
-1.3302415876649878,
-1.1863464816916491
],
[
-2.0425707132088626,
0.7553940171275537,
0.04057956469682443
],
[
0.3988773378319437,
-1.0371132545281476,
-1.0259513341841349
],
[
1.4069223325924067,
-0.16359888750369003,
-0.44396603214466346
],
[
0.9894474315206155,
-1.174174177726753,
0.05795265573483079
],
[
-0.16255944993319282,
3.3674655068629074,
0.8016721888102668
],
[
0.9402291735934425,
-0.7493187061710807,
0.3267159998130445
],
[
1.4707976576379804,
4.177342184131166,
-1.0839464867407884
],
[
0.24098473276053267,
1.2443849983522033,
0.05915254048976021
],
[
-0.44805960355287944,
-0.1421275850983503,
0.08050068884002225
],
[
-1.194585661432762,
-1.008987296738223,
-0.30624120451534037
],
[
0.8368751683567685,
-2.4692518135387496,
-0.3190574654231607
],
[
-3.1156198006394313,
-2.3707719335805026,
1.4952159845444044
],
[
0.7484080599891683,
-0.5218999996748096,
0.13790955871193963
],
[
-0.6539350232313358,
-1.8529481596723483,
-3.180613919565641
],
[
2.1402180023722184,
-0.026705870115388136,
0.890200006923328
],
[
1.5683452093623649,
0.033092361881451905,
1.8275671496593313
],
[
-0.07968023999422302,
-1.234294171374535,
-2.000429477038266
],
[
-0.44550545783313455,
1.529451944573923,
0.5024945631792942
],
[
-0.3196389780564676,
-1.0917650346740653,
-0.4192901224610699
],
[
0.0034978613672919908,
1.1348299262577446,
1.3615894983747265
],
[
-2.3382792105277876,
2.3849823504287264,
0.08219752622565248
],
[
-0.04376001816920564,
0.1821942825383424,
0.2103380196108664
],
[
-0.27003998329704715,
-0.015700624278768286,
-0.3204086909007032
],
[
-1.5623175989201827,
0.7738064156437456,
-0.13814719400131487
],
[
0.8829495287511487,
-0.3176381583024943,
2.2407186495722327
],
[
0.919219265253605,
-0.3764264403194895,
-1.0059041089508909
],
[
-0.39207134172474556,
-0.1913822688728001,
0.037876073003245844
]
] |
[] | null | null | null | null | null | null | 4.624269
| 1.902344
| null |
CO_8291802531944911944823086
|
8291802531944911944823086089905240838322003724201950837742178052412772823618175424907567210115717015692975104956507707147161905013918165633835905174827758
|
6807371523384963518662233120527133162984501827011859788443312599856118781031768108831710716400220923592357771271032279637492243092238059121875035912964106
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.66348,
0.122508,
-7.59304
],
[
-7.11398,
0.692548,
-6.4536
],
[
-8.29715,
1.34189,
-6.28822
],
[
-8.92832,
1.49134,
-7.41313
],
[
-8.52378,
1.0948,
-8.71478
],
[
-7.42755,
0.160276,
-8.73458
],
[
-10.2039,
2.0598,
-7.56659
],
[
-10.3709,
2.08687,
-8.98251
],
[
-9.43682,
1.40003,
-9.68503
],
[
-6.95954,
-0.287545,
-9.83912
],
[
-6.45957,
0.621041,
-5.62597
],
[
-10.8616,
2.38541,
-6.89227
],
[
-11.2436,
2.55247,
-9.49556
],
[
-7.54564,
-0.410282,
-10.6275
],
[
-5.97868,
-0.666491,
-9.89709
],
[
-4.23922,
-1.25733,
-7.77994
],
[
-3.5065,
-1.17035,
-6.60833
],
[
-2.16398,
-1.36938,
-6.80397
],
[
-1.71352,
-1.98837,
-7.93946
],
[
-2.39442,
-2.02679,
-9.08802
],
[
-3.66495,
-1.36641,
-9.11917
],
[
-4.29332,
-1.05457,
-10.1478
],
[
-3.94785,
-0.761372,
-5.55594
],
[
-1.98065,
-2.70745,
-10.3167
],
[
-5.19926,
-0.736374,
-7.68764
],
[
-1.51258,
-1.30914,
-6.00468
],
[
-0.672615,
-2.4594,
-7.92493
],
[
-1.22279,
-3.59369,
-10.2768
],
[
-1.69773,
-2.08389,
-11.2812
],
[
-2.81213,
-3.30593,
-10.537
],
[
1.81662,
2.11064,
-2.54117
],
[
2.79729,
1.52916,
-3.27111
],
[
3.91928,
2.08952,
-3.61643
],
[
4.19964,
3.26979,
-3.12033
],
[
3.28311,
4.06419,
-2.36147
],
[
2.02098,
3.4052,
-2.09427
],
[
5.30291,
4.0607,
-3.31324
],
[
5.11326,
5.14148,
-2.54593
],
[
3.86962,
5.28466,
-2.05236
],
[
1.12797,
4.033,
-1.31052
],
[
2.60658,
0.444392,
-3.5521
],
[
6.20877,
3.79615,
-3.70832
],
[
5.93676,
5.91731,
-2.39927
],
[
1.0279,
5.10472,
-1.22186
],
[
0.450973,
3.53501,
-0.88543
],
[
-0.922527,
-0.0223071,
-2.24071
],
[
-1.6759,
-0.817135,
-3.03748
],
[
-3.06472,
-0.637398,
-3.05742
],
[
-3.61522,
0.363089,
-2.34039
],
[
-2.8658,
1.08558,
-1.41669
],
[
-1.40385,
0.931305,
-1.37034
],
[
-0.680379,
1.69808,
-0.707173
],
[
-1.19631,
-1.63142,
-3.88677
],
[
-3.31298,
2.26587,
-0.745322
],
[
0.0857342,
-0.108906,
-2.38786
],
[
-3.49759,
-1.02874,
-3.89578
],
[
-4.66389,
0.334169,
-2.3847
],
[
-3.27834,
2.20574,
0.295783
],
[
-4.41548,
2.54401,
-0.778916
],
[
-2.67887,
3.13705,
-1.01609
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19154"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4470195713304969870562809
|
447019571330496987056280950899451318224508533488701732678981730331674152795925522116587610043509968357025948724157316898054403581121679120974513411159010
| 2025-04-16T15:23:14
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.401285
|
[
[
-1.4101703039745612,
-1.046354145069364,
-1.4211761135445318
],
[
0.8000243528620444,
-0.313740592643909,
-0.3748961210928376
],
[
-0.09874353370996282,
0.41560330634744147,
-2.3854073186469527
],
[
-0.4633411137674485,
-0.6178951164795528,
2.361270858415882
],
[
1.6816165851611047,
2.6814540559763023,
-1.146490533796614
],
[
0.7961389291525512,
0.6433585182899811,
-0.4389141140402444
],
[
-1.367851274977972,
-1.9201538478974878,
1.4641976410243103
],
[
0.8899745135830448,
0.8965571845551549,
-0.10905681854064089
],
[
-1.305983707942996,
-0.9404633397545056,
-0.28382976833743584
],
[
0.14387125571619316,
-0.3829080729295111,
2.6804696908177585
],
[
-0.27610835599689615,
0.04800102753068365,
0.6918612685027947
],
[
0.327267157573621,
0.16305293343558155,
-0.11215431648226026
],
[
0.052140131247995276,
0.042689531900315596,
-0.051568158717546456
],
[
-0.05234394253632806,
-0.1793266143473962,
-0.41488129401749657
],
[
-0.05407677212819577,
0.3759819582545084,
-0.8436789962587715
],
[
1.4593885619017346,
1.44663517894457,
0.49259453825878874
],
[
-1.391306918777803,
-1.57893905994528,
-0.2496644917972754
],
[
0.29086559419530705,
1.2533570314492357,
-3.5099903071529868
],
[
-0.2334359095535174,
-0.6807080209795621,
0.4669793620847083
],
[
0.9719760340590666,
0.619222058058911,
0.9518637626699716
],
[
-3.3056326311110507,
-0.709133191086401,
-4.058875788685136
],
[
1.871273829980739,
0.20139850959175912,
4.132946014557739
],
[
0.007906923977026368,
0.5865862334633245,
0.2867147821699423
],
[
1.2911401751778226,
-0.24478256098014664,
-1.0471867358642557
],
[
-0.18009545990955372,
-0.8308822491977064,
0.9894734499829559
],
[
-0.3916832329948352,
-0.7517861236830244,
1.653867895075115
],
[
0.42950366985277666,
0.33160009883536834,
-0.10049067345611772
],
[
-0.19679931273206222,
0.2634768261716924,
0.4202966033126027
],
[
-0.38753502281570446,
-0.13604403496213607,
0.15779373491451762
],
[
-0.017915836162426188,
0.453363033459922,
-0.037903565845118815
],
[
-2.3051577079685144,
-0.5832341882318087,
-0.9651808789778437
],
[
0.1338684578694433,
-0.5508542118492357,
0.6092743326241149
],
[
-0.006112083716580813,
1.2162547041518883,
0.9874830376139188
],
[
2.2553019977140023,
-0.3487137424397374,
-0.9707921940225805
],
[
-1.664769630795724,
-0.4238195031134869,
0.33981065826790663
],
[
2.610133114290997,
1.1062009448625727,
0.4278697104178023
],
[
-2.6098599204364232,
0.752267465236321,
1.4332053159665563
],
[
1.924412202900526,
0.21266884019552332,
-0.6633883978816651
],
[
-0.2048307784154911,
0.2919050317658043,
0.005633257281310463
],
[
2.4113520620106774,
0.5132011604323506,
0.9676439600793973
],
[
-0.8315500563977756,
-0.03268014270977287,
-0.27555676459528067
],
[
0.2947618589307754,
0.22322669857220073,
-0.03273851079362306
],
[
-0.2884853385322035,
-0.5302519260860639,
0.20242797341835922
],
[
-0.5411753438586232,
-1.2162677133830584,
-1.7536703802023303
],
[
-0.43729229655436214,
-0.2773797915232616,
-0.29161882868006034
],
[
-2.346314578980568,
-0.8200759145056786,
-0.6210476868331258
],
[
1.3355363447512503,
0.432457632610485,
-0.42853361484852037
],
[
-2.0272198204280527,
1.4631352204787456,
1.3243744244072375
],
[
-1.8194580622299203,
-1.9571781198078142,
0.6157616025676436
],
[
-1.9784698948230055,
-2.3406121993176394,
-0.10386526802166186
],
[
3.430681697529192,
1.436258148881158,
0.2669511581762079
],
[
-1.1393658115257463,
-1.2251183269891694,
-0.3533211784791754
],
[
0.4837916251669683,
0.9325537272030373,
0.42628735426646963
],
[
0.8917524418429692,
-0.49549559680973837,
0.25021478227577393
],
[
1.8039380494438981,
0.18866333955823292,
-0.7756190351867904
],
[
0.20346524278366143,
-0.043191167854237655,
0.1270173630941886
],
[
1.9217366376898593,
1.6244496869889526,
0.12104872783331096
],
[
-0.14860791678525495,
-0.530186879930213,
-1.0815050876911851
],
[
0.0721570016085091,
-0.23552779392568202,
0.3470060640281321
],
[
-1.3042794986597026,
1.128130172205103,
-0.2993311345587808
]
] |
[] | null | null | null | null | null | null | 5.282476
| 1.741228
| null |
CO_3313234590435585050260833
|
3313234590435585050260833974594023716743290493462337822149455924973722499597693093840344164812299357371784729058633459820304364252889736356782870596760900
|
8859222275464274198149577741409425721900991604016884137911839497711726917872703475800246136216531910050286537162938591613277225846886030963192493604436270
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.67869,
-2.96365,
-6.80651
],
[
-5.94518,
-3.32122,
-5.52457
],
[
-6.54291,
-4.43195,
-5.03612
],
[
-6.86738,
-5.19087,
-6.15455
],
[
-6.62941,
-5.06741,
-7.49633
],
[
-6.11498,
-3.7871,
-7.8468
],
[
-7.49151,
-6.39647,
-6.12713
],
[
-7.55254,
-6.94932,
-7.38292
],
[
-6.94586,
-6.13992,
-8.25432
],
[
-5.99053,
-3.37237,
-9.1566
],
[
-5.45173,
-2.61608,
-4.8646
],
[
-7.94507,
-6.8095,
-5.30888
],
[
-7.98673,
-7.92624,
-7.57082
],
[
-6.49478,
-3.88359,
-9.85473
],
[
-5.63423,
-2.42625,
-9.29991
],
[
-4.35582,
-0.665264,
-7.69033
],
[
-3.58013,
-0.111664,
-6.5803
],
[
-2.6502,
0.794324,
-6.94848
],
[
-2.49665,
1.14297,
-8.31812
],
[
-3.14324,
0.540235,
-9.35352
],
[
-4.13765,
-0.397165,
-8.9989
],
[
-4.91456,
-0.810436,
-10.0191
],
[
-3.8062,
-0.508195,
-5.43822
],
[
-2.81211,
0.694623,
-10.7802
],
[
-5.12943,
-1.29485,
-7.48438
],
[
-2.02607,
1.41121,
-6.418
],
[
-1.77446,
1.92455,
-8.46734
],
[
-3.20699,
1.52605,
-11.3749
],
[
-3.09242,
-0.201204,
-11.3392
],
[
-1.71287,
0.690982,
-10.8764
],
[
0.83026,
4.45563,
-3.39914
],
[
1.5309,
3.73614,
-4.29272
],
[
2.8482,
3.66565,
-4.41391
],
[
3.34215,
4.56347,
-3.52286
],
[
2.73215,
5.42715,
-2.59714
],
[
1.25616,
5.32407,
-2.51094
],
[
4.74126,
4.84171,
-3.46981
],
[
4.80868,
5.81436,
-2.45999
],
[
3.67015,
6.17963,
-1.94277
],
[
0.41715,
6.04981,
-1.69842
],
[
1.01356,
3.00856,
-4.89532
],
[
5.42088,
4.18588,
-3.83065
],
[
5.74423,
6.37601,
-2.29842
],
[
0.823716,
6.63982,
-0.904333
],
[
-0.597763,
5.96219,
-1.75068
],
[
-1.71534,
3.61079,
-3.1896
],
[
-2.01271,
2.4493,
-3.91807
],
[
-3.17228,
1.8629,
-3.55075
],
[
-3.99057,
2.5202,
-2.62103
],
[
-3.6982,
3.69315,
-1.9087
],
[
-2.61137,
4.38657,
-2.40582
],
[
-2.21681,
5.54302,
-2.06915
],
[
-1.33358,
1.9184,
-4.81808
],
[
-4.4734,
4.0928,
-0.669779
],
[
-0.845983,
4.11192,
-3.32191
],
[
-3.52823,
1.07127,
-4.11338
],
[
-4.96722,
1.857,
-2.46401
],
[
-3.94833,
4.72694,
0.103053
],
[
-4.79731,
3.16808,
-0.194015
],
[
-5.37908,
4.55337,
-0.948676
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15327"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4476819305017648653252552
|
4476819305017648653252552047386201307371748820969097859897183591526180392909352578087630602865009782686187739757017090010750469991509918541601904804710268
| 2025-04-16T20:41:25
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.836963
|
[
[
-3.266964859662892,
-1.3742301346617496,
1.0035711201610389
],
[
-2.3058168423478036,
-1.6859096314472632,
-0.7951458911732276
],
[
1.328359585555702,
0.6524346252363754,
-0.6450800732148347
],
[
0.44555315834742515,
-0.13982798666850182,
1.0266321506153744
],
[
1.623239828490126,
0.9151213574349989,
-0.6462855953032712
],
[
-0.8450232834796899,
-0.7270469024077361,
2.7672109078501155
],
[
-0.6295860788911527,
1.173541061809804,
-3.0582707732308974
],
[
2.330915985685467,
1.2010772677866808,
3.0982568134376343
],
[
-1.4889932356346696,
-2.0244878818823153,
0.9814944548652469
],
[
-1.0498276097918016,
1.0444070968042274,
-1.1653886102764925
],
[
1.169304388858716,
1.2492591236306299,
-0.25696570597101825
],
[
-0.32921854224914776,
-0.6121927368166248,
0.715572760515639
],
[
-0.6860287965281648,
-0.09057330289405205,
-1.9305829148855804
],
[
3.899634126341377,
0.36411060117068206,
0.29088033799063323
],
[
-0.3784511103306082,
0.3014551083678319,
-1.167981783689748
],
[
-0.08485921492307089,
-0.795020135271916,
2.383915593472772
],
[
-0.32399793778055525,
0.9275625188440791,
-0.5222078848125039
],
[
1.024199424386551,
0.422444861019838,
-2.6452406928089167
],
[
0.1032308511815962,
-0.9214525166044853,
0.9126756219750054
],
[
-0.9716551396902022,
1.5078826392937676,
2.976533773788669
],
[
1.330176541509137,
-1.2216795535498526,
-0.7487116087164724
],
[
-0.9590188398135694,
0.4769921336753553,
-1.1693954534769073
],
[
0.7073249079537461,
0.2827252846110877,
-0.03867826556130292
],
[
2.5411364885747627,
-1.8481130620874322,
0.5977568266281174
],
[
-0.23017969899162186,
-0.24649804493045407,
-1.256062951532633
],
[
-0.6804174814834281,
-0.13311262153845602,
0.12341814247043935
],
[
-0.43633394985815904,
-0.27163534867954997,
0.6214639822305716
],
[
-1.0350491231824794,
2.2022286709500665,
0.008065072863951831
],
[
-0.5739282515347413,
-0.5158290251287266,
-0.24900839290525945
],
[
-0.3392625359946031,
0.1320241825305511,
-1.1699938781107355
],
[
0.25594968501662735,
-0.15572613444053734,
2.230055416423077
],
[
-1.9331630790676657,
0.9472671676565086,
0.2375073652687441
],
[
1.0307994410002213,
-0.7896039586947318,
-1.821782378198992
],
[
-0.6837131533798732,
-0.007522544560051509,
0.34470039462373747
],
[
0.015090621429198639,
1.0498666374853123,
-0.2738378115166611
],
[
1.3887874643411786,
-0.8474950374020238,
-1.6730088105368368
],
[
1.1524487616725556,
0.4487794476776293,
1.5428731347311566
],
[
-2.5830088673011757,
-0.7680866903392574,
-2.6275871661109855
],
[
-1.82676057732678,
-0.30394594249588197,
0.808181140805746
],
[
-0.526678723924655,
0.21979009333807875,
-0.8136580271283909
],
[
2.3759192527135027,
-0.29691141756112777,
-1.5117116896681904
],
[
0.24431899870944926,
-0.13230388100070992,
0.7853152488189631
],
[
0.4965796994072532,
0.39171575607276066,
0.8487916241086514
],
[
0.7198267791082872,
-0.1323749981311069,
0.5112064116529234
],
[
0.10806378056131731,
0.20558965023375148,
1.1294224225013405
],
[
0.6247986818205272,
0.26017291509550616,
1.2479582005136123
],
[
1.7659597672477583,
0.4176574639492126,
-2.3829095462622782
],
[
-0.2432327279067394,
-0.370688935732402,
0.5449827121810954
],
[
2.029678565119216,
-1.4333614267405983,
-0.8447110619316057
],
[
-0.5643838122662208,
1.6513614498696607,
-0.8707945704278125
],
[
0.847737876383867,
-1.3438535798793838,
0.2696371307718106
],
[
-1.7592686860158968,
0.39477552724398657,
-0.13570579495171145
],
[
-0.5696525508901429,
-0.1441054218772564,
0.15731672977161112
],
[
0.07730301981839251,
0.07569768069199255,
2.575680333741975
],
[
-0.3184018001721838,
0.2501917993007066,
0.000684576099047495
],
[
-1.5181772775597686,
0.35806954785629036,
0.7392929253492635
],
[
-0.7456414301603104,
0.6968221219890225,
0.011910341413233032
],
[
1.2747528803137886,
-1.1002687354489717,
-0.864328982536234
],
[
-0.6337533692759998,
0.5042638186184384,
-0.27299221149059955
],
[
-0.3906676456814833,
-0.29142976118705377,
0.06507520980050323
]
] |
[] | null | null | null | null | null | null | 4.058935
| 1.856654
| null |
CO_8782307418638941520038986
|
8782307418638941520038986523017713769938752556032083080529569490839081096649517236394917149944300082124987728917073492341158059612838261950573031359306467
|
10591374748300931499940193716923815357811143289133822999686735201497426439888566164388732534671074228140182970828269984820502194898640533702877632663131665
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.305719,
-1.21048,
-4.29599
],
[
-1.02004,
-1.89689,
-3.34965
],
[
-0.712278,
-2.39362,
-2.13455
],
[
0.583319,
-2.08483,
-1.908
],
[
1.38688,
-1.30808,
-2.74344
],
[
0.917443,
-0.859839,
-3.99905
],
[
1.43639,
-2.39625,
-0.809293
],
[
2.63492,
-1.83187,
-1.17062
],
[
2.69026,
-1.05857,
-2.25347
],
[
1.50721,
-0.0304986,
-4.81363
],
[
-2.05106,
-2.31692,
-3.6253
],
[
1.30216,
-3.03029,
-0.0590853
],
[
3.38333,
-1.81849,
-0.278877
],
[
2.44969,
-0.0637861,
-4.7264
],
[
1.18226,
-0.204042,
-5.75788
],
[
-1.66862,
-0.476692,
-6.68073
],
[
-3.02468,
-0.737498,
-6.82062
],
[
-3.40819,
-0.280638,
-8.07814
],
[
-2.51991,
-0.175777,
-9.20297
],
[
-1.21179,
-0.607259,
-9.11622
],
[
-0.7264,
-0.565391,
-7.6673
],
[
0.480054,
-0.670179,
-7.30328
],
[
-3.82447,
-1.16467,
-5.99736
],
[
-0.231767,
-0.61735,
-10.1916
],
[
-1.25661,
-0.609602,
-5.66592
],
[
-4.35356,
0.0116538,
-8.24044
],
[
-2.8877,
0.19435,
-10.1768
],
[
0.261056,
-1.71437,
-10.2957
],
[
0.63351,
0.0567815,
-9.92972
],
[
-0.667464,
-0.297706,
-11.1061
],
[
-5.44919,
3.1118,
-5.9511
],
[
-5.35827,
2.60818,
-7.16199
],
[
-6.35684,
2.29667,
-7.97789
],
[
-7.52407,
2.36431,
-7.40284
],
[
-7.67359,
2.59763,
-6.02171
],
[
-6.61921,
3.06159,
-5.246
],
[
-8.82173,
2.26708,
-7.92683
],
[
-9.59978,
2.53093,
-6.77611
],
[
-8.96132,
2.71992,
-5.67604
],
[
-6.65186,
3.33886,
-3.93659
],
[
-4.38751,
2.66016,
-7.49434
],
[
-9.11212,
2.29417,
-8.91599
],
[
-10.6848,
2.43696,
-6.99863
],
[
-7.59716,
3.21085,
-3.56121
],
[
-5.75427,
3.04824,
-3.53764
],
[
-2.88522,
3.14949,
-4.95063
],
[
-1.71571,
3.44707,
-5.57586
],
[
-0.49434,
3.34556,
-4.86983
],
[
-0.512121,
2.95122,
-3.53666
],
[
-1.64906,
2.62583,
-2.90496
],
[
-2.92297,
2.87485,
-3.5965
],
[
-3.94604,
2.60993,
-2.97615
],
[
-1.63619,
3.75652,
-6.77062
],
[
-1.80657,
2.20868,
-1.53224
],
[
-3.81337,
3.194,
-5.44332
],
[
0.386622,
3.24234,
-5.44232
],
[
0.489717,
2.60617,
-3.16807
],
[
-2.49716,
2.93438,
-0.926193
],
[
-0.825275,
2.02121,
-1.01546
],
[
-2.3106,
1.24438,
-1.50141
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4047"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4476071433795975714594584
|
4476071433795975714594584850366825953361127802305027448782370364517591985530498538124914834315021739677286075617752578164470116364844572396325991777206622
| 2025-04-17T18:48:22
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.562146
|
[
[
-0.7996991220827899,
1.501976448342507,
-2.241156627021629
],
[
0.75512515968337,
-0.8473866271422722,
2.5032232525344744
],
[
-0.9585635167226132,
0.011632637691853636,
-2.3056563951633713
],
[
4.621009003958915,
-3.455351536238239,
4.0777261646507235
],
[
0.21998479816459238,
-0.42454194908447074,
-0.25436776250633375
],
[
0.9861257411618303,
-2.1207605289520224,
-0.9529738837298266
],
[
-4.229795404209324,
5.242243156438814,
-1.5732887172070327
],
[
1.1832763031354872,
-0.147662145679183,
-0.3113646733911955
],
[
-0.5201957903915163,
0.8450146106589097,
-0.4761595428804638
],
[
-0.41711497900941613,
0.4051352116658382,
-0.0379677880829956
],
[
0.2759427051199959,
0.09847901267616921,
0.13858473780967184
],
[
-0.2690564854205817,
-0.7077672218135324,
-0.1312653107122907
],
[
-0.3566949057626417,
-0.6462205491474203,
0.29289329969369876
],
[
0.2905989049563184,
0.06482369799787979,
0.6611291280684443
],
[
-0.5711052483708128,
0.28962538082375006,
0.643341172648421
],
[
1.7449758773702613,
-0.4313856719620624,
-0.7693138944796443
],
[
-1.779749552288147,
0.7944087014069176,
1.1712037366095622
],
[
1.686703194548644,
0.5098230967384944,
1.913896407704632
],
[
-0.25769378927550923,
0.018350387847614034,
-1.6295536420180523
],
[
0.8671996862144533,
1.6809791328337658,
0.8552658848210101
],
[
0.5857146149749226,
2.0594523588573637,
2.977531148178383
],
[
-2.495010091255702,
-2.3906587116293143,
-3.1169207237564494
],
[
0.9556711309924436,
-1.3336586790523544,
-1.8024376514489373
],
[
0.3761424054389406,
-2.9007723478639424,
0.5137648937830583
],
[
-0.43819426991549454,
-0.1724651121872053,
-0.12613186809253848
],
[
-0.7308412614990379,
0.44655920555791895,
-0.31257279732586596
],
[
0.45520167146530716,
-0.4892381566168828,
-0.19261294214149896
],
[
-0.1899031192887509,
0.6580849679746227,
1.1370154770943341
],
[
-1.0015633621504414,
-0.04328015099544167,
-0.11283036286207052
],
[
-0.04648285025312388,
1.5608388829771722,
-0.9578263269563031
],
[
0.4553230909562288,
0.280335055204087,
-1.4820809974729148
],
[
-2.0671408144789383,
-1.8252471701006494,
-0.09990178892514764
],
[
0.7616471209100193,
1.0751956105736487,
1.4227589033369035
],
[
-0.17633275661409922,
-1.763752534359218,
-2.4546467833450296
],
[
-0.06713804022305445,
3.0796015759395994,
0.3156251965994287
],
[
1.628070589664652,
-0.602197310867538,
-0.1334270112917353
],
[
1.0668436841623945,
-0.07551164868625901,
0.9197049432172916
],
[
-1.4996824872461658,
1.0800827450832455,
0.3563566657522169
],
[
0.9246614602931293,
-1.6535947012205412,
0.679307360423573
],
[
-3.562794776472739,
-1.1272932449998214,
-0.396706097149641
],
[
0.6075267592369209,
1.0118059634917616,
1.0382060299464426
],
[
0.0486480199608805,
-0.3451444430476796,
-1.0341081221278368
],
[
-1.0324602861796142,
-0.5762048669895224,
-0.181360390820334
],
[
1.1853707893538858,
0.5694487396018101,
1.6302214492181215
],
[
1.4610797619538576,
0.6375997652919824,
-0.42783718733987686
],
[
-1.1118599604216004,
-0.9330394051667241,
-0.22195266119960133
],
[
4.897585258636899,
2.2811600128699263,
1.6994348954538583
],
[
-3.754928111625097,
-0.5598522634086088,
-0.7785504486104706
],
[
1.3896417371880203,
1.2550785863740894,
2.92763207381997
],
[
-2.1408164270060466,
-0.46454663585588496,
-1.2006262811061146
],
[
-2.5536860602435945,
-1.824496971103169,
-3.4076770404099266
],
[
2.559267020415601,
1.712665283553929,
2.8413288342370095
],
[
-0.5041900996418073,
-0.9698685386094978,
-1.1288933804337533
],
[
3.0438261902216097,
1.59502280608201,
-0.009105594537046563
],
[
1.3458223101964708,
0.45544884685754056,
0.4676471692847774
],
[
-0.38920193896964334,
-0.3360171664586827,
-0.10400750228245582
],
[
0.3867796201257561,
-0.526826161877917,
-0.2774409349097614
],
[
0.19110473860783633,
-0.5454423716824417,
0.2518209886842519
],
[
-2.5969287446532663,
0.08139789214972552,
-0.48059135429910455
],
[
-0.43802081349989214,
-1.0620996511956695,
-0.3122861605990831
]
] |
[] | null | null | null | null | null | null | 7.065482
| 2.181734
| null |
CO_1216983734010466061827250
|
12169837340104660618272507583254373281157050937605687681180614456404778425232120034708422414390645012584239502967131213186696465902079104637643180226372320
|
12231012091061601966327294126317869439154313481177825538033869222247484947879352832772071156507590493631520981801838259694223051228373751452283864115030607
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-7.23199,
-1.6168,
-7.52416
],
[
-7.69313,
-0.981106,
-6.44823
],
[
-8.57729,
-0.0262706,
-6.21287
],
[
-9.20868,
0.259028,
-7.43323
],
[
-8.9273,
-0.295958,
-8.66317
],
[
-7.80526,
-1.15446,
-8.70192
],
[
-10.0658,
1.17131,
-7.55279
],
[
-10.3935,
1.24987,
-8.92595
],
[
-9.70029,
0.333221,
-9.60504
],
[
-7.29935,
-1.6426,
-9.8941
],
[
-7.26644,
-1.38844,
-5.52679
],
[
-10.1515,
1.96922,
-6.90735
],
[
-10.8279,
2.15188,
-9.3808
],
[
-7.79825,
-1.42999,
-10.7681
],
[
-6.39301,
-2.1264,
-10.0013
],
[
-4.08239,
-0.714724,
-7.8226
],
[
-3.47079,
-0.14124,
-6.75599
],
[
-2.17616,
-0.485304,
-6.66026
],
[
-1.40599,
-1.12966,
-7.56365
],
[
-1.90234,
-1.66179,
-8.73433
],
[
-3.35693,
-1.62413,
-8.78884
],
[
-4.04178,
-2.33005,
-9.42496
],
[
-4.07538,
0.598157,
-5.8836
],
[
-1.09991,
-2.24711,
-9.85949
],
[
-5.0951,
-0.733446,
-7.8396
],
[
-1.59257,
-0.1783,
-5.8057
],
[
-0.363918,
-1.02483,
-7.29593
],
[
0.0083899,
-2.25198,
-9.88316
],
[
-1.27466,
-1.89107,
-10.8734
],
[
-1.27955,
-3.39895,
-9.7435
],
[
1.71332,
2.65309,
-3.07537
],
[
2.47339,
2.53116,
-4.24882
],
[
3.67663,
2.95247,
-4.55247
],
[
4.19623,
3.66737,
-3.46947
],
[
3.59866,
3.825,
-2.25013
],
[
2.23015,
3.41309,
-2.10956
],
[
5.35853,
4.39128,
-3.47751
],
[
5.47044,
4.96963,
-2.22955
],
[
4.32479,
4.85626,
-1.55271
],
[
1.5945,
3.70741,
-0.973117
],
[
1.95902,
1.86418,
-5.03205
],
[
6.22984,
4.18368,
-3.93039
],
[
6.36192,
5.60124,
-1.96405
],
[
2.15883,
3.76162,
-0.181334
],
[
0.656741,
3.22683,
-0.773707
],
[
-0.966731,
1.16389,
-2.42929
],
[
-1.59769,
0.631402,
-3.59022
],
[
-2.87662,
0.593736,
-3.59484
],
[
-3.64143,
0.839723,
-2.49403
],
[
-3.00935,
1.15228,
-1.26107
],
[
-1.56854,
1.42131,
-1.19175
],
[
-1.0641,
1.85498,
-0.213352
],
[
-0.799964,
0.499292,
-4.54024
],
[
-3.89389,
1.51606,
-0.0766216
],
[
-0.0575986,
1.4762,
-2.72507
],
[
-3.33081,
0.619406,
-4.56243
],
[
-4.72642,
0.99412,
-2.59208
],
[
-3.81198,
0.902893,
0.809542
],
[
-4.85543,
1.52045,
-0.44307
],
[
-3.59814,
2.5687,
0.261642
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18482"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013282480653734169099168
|
1013282480653734169099168259922908848018906571112955432423296338976042748516322374702742031783814164638845543408120295364353524259871488827126661365948145
| 2025-04-16T16:10:44
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.58753
|
[
[
0.8546848058287421,
-1.9550099146127846,
-0.9650247682038017
],
[
-3.2745839327182265,
-1.0080159408108498,
0.5848343236657405
],
[
0.32054658875110714,
-0.7109371378086656,
0.7538242365663523
],
[
2.488436093104372,
2.3213368551338256,
-1.9962448410118587
],
[
-0.8554653596989528,
-1.3361911427201492,
0.28113512292105297
],
[
0.7648040276739826,
1.704317693553065,
0.5155861861468832
],
[
-0.8539259340104818,
0.4100457627915414,
0.9652545979544747
],
[
1.8162100908477659,
0.17055839253869623,
-1.4706675653262788
],
[
-1.731650088241609,
-0.9327792205433205,
1.4416352977648317
],
[
0.473462295617847,
3.559997791771151,
1.1862033801487775
],
[
0.1747161428206851,
0.23881912941173705,
-0.04050905466388206
],
[
-0.3067927959169559,
-0.25761833573472226,
0.3039684918299103
],
[
0.29895993782939184,
0.548603614856795,
-0.11420977500714838
],
[
-0.24656525929150003,
-0.9921403423728425,
-1.112922380967165
],
[
-0.43714485860110014,
-1.9790206189425432,
-0.10782094157947399
],
[
0.07239940694931343,
1.190643864388198,
0.6939687639523634
],
[
0.18964380194742533,
-2.9382172515821052,
-1.3720445838251596
],
[
1.632753912885916,
-1.1728515725577848,
-3.487297871581806
],
[
-0.3335219959202426,
-2.214995063138401,
0.982743341057584
],
[
-0.8175304416067137,
0.3440586058860087,
-0.9481301133241304
],
[
0.019011603703890278,
2.213538029247341,
-0.7693746042251051
],
[
0.24306534246568315,
-1.0466533573862782,
0.32095421132777263
],
[
-1.7693595129935649,
0.22370283643302927,
1.7028129591477146
],
[
1.531138808215656,
1.609558453709489,
0.39323957068382753
],
[
0.120175808421792,
-0.16061890628364126,
-0.3091925654268148
],
[
0.5368779611620745,
1.7198593883910376,
1.620464525840488
],
[
0.8632925804530099,
0.7819285123043268,
-0.8328856707979139
],
[
-0.2934683077114207,
-0.2967405629917594,
1.2574852941405723
],
[
-1.088070413021735,
-0.6576903546291273,
-0.05605460890710183
],
[
-0.6179731718665739,
0.45426067041066426,
0.5131274414557196
],
[
0.18163271739282974,
0.27965640697804267,
0.19482884785081928
],
[
-2.190945331115132,
-0.3684912429467199,
1.4137695245983104
],
[
2.665708549849997,
0.6975636481657227,
-2.949101641661154
],
[
0.901548392914113,
-0.37761895317675587,
-1.26387282664513
],
[
-0.2928568738464223,
-0.22681074175958477,
3.5190317228162606
],
[
0.428580881721772,
1.0914701587675413,
2.2022763714643574
],
[
0.2715924182166884,
-0.10065762525613499,
-3.0860064540857173
],
[
1.0720256945785154,
0.7862128857697054,
-0.2217926476562081
],
[
-1.8726528084847778,
-0.4580029925772855,
1.4468389902329029
],
[
1.276604527550344,
-0.11098175111278823,
1.0980615025604314
],
[
-0.717394052879464,
-0.19047812730647273,
-0.9381953971205046
],
[
0.1771141777663879,
-0.171270431124744,
0.7526403965298661
],
[
-0.6442735008822837,
-0.030212291556790102,
-0.06635618542972677
],
[
-2.308535771662371,
-0.6863453544866392,
-2.150725124747332
],
[
0.6476385553449697,
-0.2690413079842165,
-0.04882494550479493
],
[
2.868982123294418,
0.34093205399477594,
0.7642663127856152
],
[
-1.1292099383922276,
0.3609523934836018,
-1.854314128945217
],
[
-0.4139294519368785,
-0.19672039006296313,
-1.9811281143921118
],
[
3.506885437313704,
-1.0790246609480711,
2.960783931251973
],
[
1.1647424851283736,
0.19176474026920334,
-2.2321065385375753
],
[
-2.592709417343738,
-0.023042557346073824,
-0.4928417136510221
],
[
0.5974012409761325,
-0.21651523621150592,
0.9894300858790555
],
[
-1.290866981323249,
-0.2874571756287204,
2.244469644559634
],
[
-0.2880308827233252,
3.9023010187312632,
1.6698215489001431
],
[
-1.1089762475122107,
-0.1240781441318064,
-0.5855194765073699
],
[
1.7080686885404663,
0.7715818371136453,
0.3969853619787608
],
[
-2.2859170550678214,
-0.3763678987792237,
-0.0716596153367693
],
[
-0.3225513112744315,
-1.1004118369918436,
-0.261478174622914
],
[
1.281868929763876,
-1.547452384103059,
-0.859359456229226
],
[
-1.0656815261778585,
-0.3131929040116445,
-0.524779376173809
]
] |
[] | null | null | null | null | null | null | 4.714741
| 2.044022
| null |
CO_1149705505536383836301566
|
11497055055363838363015666963740941765898940583644726958517045905472610690597631384272150264737347204824031699972032266703345162037963596658128674706911210
|
7115932355763828106140418081625728133122664384866147145913214518266265044887760582009212170369221215559341584734266357643713335053934060365695444461934099
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.14948,
-1.61674,
-7.12431
],
[
-6.99769,
-1.09419,
-6.28301
],
[
-8.24753,
-1.59286,
-5.94242
],
[
-8.51843,
-2.84188,
-6.44716
],
[
-7.68761,
-3.36615,
-7.48425
],
[
-6.42985,
-2.84849,
-7.74356
],
[
-9.59848,
-3.6613,
-6.46574
],
[
-9.42607,
-4.6433,
-7.40591
],
[
-8.25718,
-4.46408,
-8.09509
],
[
-5.4853,
-3.40625,
-8.55124
],
[
-6.77176,
-0.134658,
-5.8293
],
[
-10.4691,
-3.39078,
-6.03389
],
[
-10.1244,
-5.48885,
-7.51036
],
[
-5.84752,
-4.13105,
-9.11187
],
[
-4.89036,
-2.54026,
-8.92967
],
[
-4.13101,
0.014123,
-7.76327
],
[
-4.03729,
1.32747,
-7.20751
],
[
-3.08319,
2.08622,
-7.73373
],
[
-2.29211,
1.66023,
-8.83462
],
[
-2.32267,
0.377331,
-9.37857
],
[
-3.47084,
-0.464871,
-8.88238
],
[
-3.97609,
-1.34506,
-9.58756
],
[
-4.78614,
1.72329,
-6.34877
],
[
-1.70373,
-0.145893,
-10.7375
],
[
-4.95375,
-0.582593,
-7.41802
],
[
-2.59812,
2.70012,
-7.14067
],
[
-1.54218,
2.38092,
-9.01072
],
[
-1.3601,
0.649929,
-11.4795
],
[
-2.40813,
-0.684049,
-11.3283
],
[
-0.81289,
-0.827688,
-10.6621
],
[
1.47041,
3.3465,
-2.92245
],
[
2.05232,
3.39,
-4.15526
],
[
3.28887,
3.48622,
-4.41948
],
[
4.13715,
3.50052,
-3.41022
],
[
3.75683,
3.36417,
-2.15215
],
[
2.34428,
3.45612,
-1.91807
],
[
5.51609,
3.54047,
-3.36797
],
[
5.90664,
3.31369,
-2.0892
],
[
4.88611,
3.29477,
-1.30053
],
[
1.97338,
3.88889,
-0.661295
],
[
1.35459,
3.39271,
-4.95566
],
[
6.03267,
3.61414,
-4.2558
],
[
6.97499,
3.28209,
-1.80619
],
[
2.7654,
4.07993,
0.0883272
],
[
0.980779,
4.06075,
-0.444396
],
[
-1.73723,
2.83244,
-3.0905
],
[
-2.31777,
2.88046,
-4.30256
],
[
-3.73368,
2.83692,
-4.14512
],
[
-4.40913,
2.50592,
-3.00763
],
[
-3.75784,
2.23499,
-1.77958
],
[
-2.26854,
2.59883,
-1.81703
],
[
-1.54358,
2.73891,
-0.854166
],
[
-1.71407,
3.00781,
-5.42201
],
[
-4.20117,
1.43051,
-0.581129
],
[
-0.678814,
2.99797,
-2.98609
],
[
-4.36673,
2.55699,
-4.98137
],
[
-5.38346,
2.23057,
-3.21255
],
[
-4.76594,
0.561425,
-0.806817
],
[
-4.92689,
2.15259,
0.0478038
],
[
-3.27428,
1.30891,
0.0594039
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_17080"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013314009605036440412846
|
10133140096050364404128460961739141083921031650109629080801565644746876107135011521224420236256770993045476974048163954359668127162342460354533862057732437
| 2025-04-16T19:00:55
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,082.007979
|
[
[
-0.7161018025832263,
-1.4889281894788187,
0.040914032030209706
],
[
-0.9071943992419705,
0.5990577497451351,
1.9244295485420861
],
[
0.03740158297836556,
0.43898349660648533,
-0.7166438538819837
],
[
0.23426373029697975,
-0.5543970591379143,
1.1100299952369952
],
[
-0.5123642332270691,
0.11036944996571185,
-1.1918450500662445
],
[
0.6008747056985699,
-0.33965411385282546,
-1.2230021587188207
],
[
-0.047588634902589015,
0.48783749606089366,
-0.28359516853533356
],
[
0.11021941016621581,
0.4255258806019752,
-1.9185840673362862
],
[
-0.3346186741078886,
-0.5897084489441673,
2.3650088441721135
],
[
0.575151119264738,
0.9277229660285112,
1.008913577761592
],
[
0.7976306543267315,
0.021374513725433607,
-0.6391738822635739
],
[
0.1625277941373454,
-0.5199312693577226,
0.06560511915016848
],
[
0.7590235926240334,
0.2632270489332249,
-0.1918202463221961
],
[
-0.5407894033339081,
-0.17756993449838315,
-0.1673321032084921
],
[
-0.4056434389635532,
-0.060896644748642065,
-0.2444664366627113
],
[
0.9178099318768356,
1.0909801443934646,
0.004773303736857799
],
[
-0.7786935501533425,
-1.1026711068050647,
-1.9941243363311194
],
[
-0.5917682438794454,
-0.6871952909230908,
0.5832948979772694
],
[
-0.06176956416016101,
-0.8969648071318205,
-1.3858040139928178
],
[
0.545754593230526,
1.1066909592366496,
0.20963812297391085
],
[
1.6862608806888582,
-1.2935859106378162,
-1.351104058051563
],
[
-0.5274592777948657,
0.262423945728986,
0.06068069151121711
],
[
-0.6323874000031311,
-0.035517195843365275,
2.950307163749591
],
[
-1.1615725691332404,
-1.4371818042942406,
1.851170231412424
],
[
0.16909528767309023,
1.5490785379993315,
0.16813910918208216
],
[
0.5917031977235946,
0.7582517115746029,
0.561842675777646
],
[
0.13945115260560567,
0.046980670165902697,
-0.7435729624042522
],
[
-0.9726264956175755,
0.9773488465323501,
-0.9887189145750858
],
[
0.7861391667930743,
0.6704177191239513,
0.4654702912689676
],
[
0.25885551361900616,
-0.3622563520878927,
0.11928554336871282
],
[
-0.9791397840234446,
-1.1835364877588908,
-0.6094217705773769
],
[
1.0806508148443432,
2.239157541831812,
1.564993164130849
],
[
-0.513747548141498,
-1.520041934027494,
-1.5232291956641877
],
[
-0.9950847650276927,
1.9407778157126099,
1.3486453133603995
],
[
-0.6399154084402741,
-0.9363307406527791,
0.66593820719102
],
[
1.4241031905578219,
0.4389878330168754,
-1.3231255382149003
],
[
0.25138084302966085,
-1.1610695455279934,
0.31446997687151695
],
[
1.8966591764041463,
1.3190016119339538,
-3.365696251423763
],
[
-1.3112134188734075,
-1.1917409762168831,
2.278354355347558
],
[
-0.7715861735240352,
0.05697089242252136,
1.145918127625126
],
[
0.14127027676423556,
-0.35254496101935484,
-0.033392007839405005
],
[
-0.06090314936422716,
0.507017439216126,
0.34967816011048664
],
[
-0.08446113244926343,
-0.05525974488260395,
0.09417425808195731
],
[
0.041959583939356906,
-0.816884316458595,
-0.4089759703483138
],
[
0.5951549803940818,
1.2504733185398464,
-0.47861395116123745
],
[
-2.336561992013324,
-1.7329249928962867,
1.2398707951361514
],
[
1.95834461420274,
3.330475926235701,
-1.886243118647224
],
[
-0.4878244868297234,
-1.3310091323040283,
-1.0134321173880338
],
[
-1.5301457702363326,
-1.858845677802829,
3.4119614138753063
],
[
-0.4056325979375781,
0.8643550009985744,
-1.5681977714091029
],
[
0.3159113996851727,
-1.8806448128336573,
-2.87719528457319
],
[
0.163305746161322,
-0.27417128147565667,
0.39453008641590914
],
[
-0.3647085921634712,
-0.7073379171849163,
1.4120306240318965
],
[
-1.4564571484780544,
0.2506744417771202,
0.7046927068469802
],
[
0.5883641617232488,
0.4484195256152544,
-0.10388564915049515
],
[
0.192911720817374,
0.28390088546783276,
-0.04404058392144248
],
[
1.3045223376415458,
2.1033368320047634,
0.15755566598410337
],
[
1.7490217482641865,
0.4162052001095817,
1.2055481068988319
],
[
-0.24321494862414017,
-0.6983485384463234,
-0.8158869420688815
],
[
0.2954530827469508,
0.061116067114379065,
-0.6867443042425248
]
] |
[] | null | null | null | null | null | null | 4.29943
| 1.628456
| null |
CO_4118229294090812246955822
|
4118229294090812246955822864531402981439274486617393356806074923435735654583024188845828454154828013582618512681028514312700083523748556306412168924535144
|
13310960470794633040406086404122822941772191691165163821602452192206551108212618132656321109865986589282286759119918308702065737967961823023715732160257269
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.19928,
-3.23869,
-6.9486
],
[
-5.39968,
-3.13559,
-5.64053
],
[
-6.46618,
-3.53258,
-4.90585
],
[
-7.4495,
-3.98051,
-5.69484
],
[
-7.36805,
-4.26637,
-7.04481
],
[
-6.12527,
-3.96525,
-7.65122
],
[
-8.68565,
-4.45176,
-5.26998
],
[
-9.31642,
-4.91965,
-6.40176
],
[
-8.57322,
-4.79978,
-7.54492
],
[
-5.69362,
-4.4312,
-8.87032
],
[
-4.73662,
-2.57273,
-4.9861
],
[
-9.18226,
-4.00321,
-4.49742
],
[
-10.363,
-5.28749,
-6.35126
],
[
-6.32483,
-4.66425,
-9.61219
],
[
-4.78536,
-4.03097,
-9.16009
],
[
-3.44395,
-1.60138,
-7.98372
],
[
-3.03345,
-0.583745,
-7.11113
],
[
-2.28127,
0.433955,
-7.63261
],
[
-1.68476,
0.398776,
-8.84077
],
[
-2.05581,
-0.559351,
-9.77218
],
[
-3.09915,
-1.53809,
-9.31527
],
[
-3.43108,
-2.4784,
-10.0677
],
[
-3.37917,
-0.565051,
-5.9565
],
[
-1.44511,
-0.619553,
-11.2134
],
[
-4.01436,
-2.51656,
-7.63948
],
[
-2.10268,
1.14501,
-6.94779
],
[
-0.898938,
1.14695,
-8.88596
],
[
-2.14927,
-0.14859,
-11.8444
],
[
-1.51866,
-1.67844,
-11.5877
],
[
-0.50112,
-0.0827587,
-11.3089
],
[
0.40946,
4.86486,
-3.51463
],
[
0.853242,
4.96383,
-4.78825
],
[
1.69506,
5.96127,
-5.18434
],
[
1.95105,
6.85013,
-4.25419
],
[
1.41415,
6.87248,
-2.95087
],
[
0.623148,
5.75301,
-2.52964
],
[
2.46351,
8.16031,
-4.38348
],
[
2.2752,
8.78453,
-3.11478
],
[
1.65618,
8.05185,
-2.30207
],
[
0.194163,
5.52338,
-1.28556
],
[
0.440507,
4.28712,
-5.52653
],
[
3.02735,
8.38587,
-5.20191
],
[
2.65054,
9.79606,
-2.96692
],
[
0.224143,
6.3423,
-0.652349
],
[
-0.42748,
4.68374,
-1.01891
],
[
-1.06502,
2.68603,
-2.82742
],
[
-1.54399,
1.94059,
-3.92819
],
[
-2.31577,
0.886406,
-3.69139
],
[
-2.52948,
0.434094,
-2.46528
],
[
-2.19217,
1.12272,
-1.29068
],
[
-1.62368,
2.53016,
-1.45635
],
[
-1.58143,
3.45044,
-0.65061
],
[
-1.27509,
2.31409,
-5.11471
],
[
-2.52499,
0.696177,
0.0807969
],
[
-0.635004,
3.59496,
-3.10947
],
[
-2.68319,
0.343262,
-4.50342
],
[
-3.13253,
-0.58979,
-2.43439
],
[
-1.67256,
0.806084,
0.675296
],
[
-2.82312,
-0.319049,
0.309598
],
[
-3.29325,
1.30336,
0.626414
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_14380"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013474271146477053237845
|
10134742711464770532378450008538560297436662199856183514971219014973068605949684036641016760787226430503217336632906247131016405986401490941621294898117994
| 2025-04-16T21:30:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.611214
|
[
[
0.015828505021171137,
-0.794157189604294,
-1.6640931507748749
],
[
0.965055123076532,
-1.2044770135324874,
-0.32310116811189105
],
[
-0.8438307706224236,
0.9747990372229952,
1.063071007123043
],
[
1.470086486334011,
-1.980126403592008,
-0.8167455513261129
],
[
-1.6102349337303379,
1.7597456911588034,
-1.0870860478631914
],
[
2.24854587032629,
-0.0060260059703381354,
1.948904248783581
],
[
-0.9058414392002718,
0.908985336733065,
0.9719673612382866
],
[
-0.4300452875104951,
-0.3128754787710922,
-0.9884327114893418
],
[
0.6583494890084163,
-1.520982935082137,
2.095245090216913
],
[
0.9078925613147699,
-1.8668203365101483,
-0.8974244666331668
],
[
-1.4955715701963894,
1.698515576451166,
0.6242783125737201
],
[
0.4410953284664442,
-0.29346006853167955,
-1.0956981588978492
],
[
0.22930808050321994,
0.7932768982951119,
-1.0246287290151668
],
[
-0.9820842066782949,
1.2493762067111613,
1.5799147522830432
],
[
-0.6821780641017923,
0.7569030879432944,
-0.528790555784614
],
[
-1.3647984420633705,
1.0951127434951913,
1.0448147193808932
],
[
-0.5478404066281445,
-0.01910327541953613,
-4.150799016133613
],
[
-0.8920646633910534,
0.994737852196488,
-0.18680909047544358
],
[
2.0796947225581603,
-2.914943737018657,
0.05261887095505783
],
[
-1.2339342493121601,
2.5142247256940546,
-0.9855663442215126
],
[
-1.6175721401103185,
2.806425067007422,
-0.21508075165447432
],
[
3.2236744747389294,
-4.105032540876927,
-0.15137064384476176
],
[
0.05641192912324272,
0.38221468090814076,
2.0961644092196057
],
[
1.0422519008403681,
1.9352532288756743,
-0.41499664253387214
],
[
0.44920441589585514,
-0.5718684565994632,
0.5444970342174087
],
[
0.7947816327004625,
-0.7233696263969658,
0.7898641433181354
],
[
0.025452300599829787,
-0.27138253595380957,
0.19348282606574488
],
[
-0.4944505219057341,
-1.4827965051872747,
0.20137205748837975
],
[
-1.7035848401971452,
0.2598155948793653,
0.3135276748937571
],
[
0.22348081222105823,
-0.08089660310863467,
1.1012747826594655
],
[
0.9845689698317989,
0.8581322520888393,
2.136237177634144
],
[
-0.5459974322123692,
0.488596367879154,
-3.1198651464113003
],
[
1.87866740969579,
1.3416203285285033,
1.8239202285212914
],
[
0.6901917505026219,
0.019664016647074706,
0.3688104027514283
],
[
-1.2583872675017047,
0.4973949445605844,
-2.114715572868279
],
[
-0.5685944667549684,
-1.3672224954714136,
1.540006767463327
],
[
-2.0043626012620495,
-2.9785241861577068,
-0.045654162227583554
],
[
3.3148821944730478,
3.2097415881556697,
1.0330630472238322
],
[
-0.9980118420409829,
-1.2044249766078066,
0.1092250712637752
],
[
-1.7766316732176946,
-0.6324437733382019,
-0.674780147976351
],
[
0.1351828238586703,
-0.01068257353949554,
0.058920108892853026
],
[
-0.05229147197060834,
0.7487246179476424,
-0.7354378565125007
],
[
-2.3898347936552033,
-1.2136225030451224,
-1.091231656196088
],
[
1.5654528236321954,
0.17067677654234487,
0.07893047463778177
],
[
0.3591280656325039,
0.17368841355824105,
0.32885818654573373
],
[
-0.8180074467496204,
0.3809497499973604,
-0.8124525050399545
],
[
-0.8085714177408513,
2.3430015614425628,
-0.0248027930516067
],
[
0.9162488241364144,
-0.643423564445832,
-0.27713044792583313
],
[
-1.8425407747362061,
0.1768492230915553,
-0.3821522365985239
],
[
-0.5778093388338444,
-0.3172218629050486,
-0.707827931558993
],
[
4.6405228507141825,
2.1177944242452216,
0.8399540197337106
],
[
-3.5621790061973506,
-2.4683758586399573,
0.21176036221880587
],
[
0.6333891108032348,
-1.1271544798673394,
0.2893413459432012
],
[
-2.014318999517626,
1.5788306496855284,
1.8596956142392804
],
[
0.43504169956192135,
-0.5114102229412562,
-0.08891028950946431
],
[
0.6099724946969144,
0.9095794249565031,
-0.20221202018093426
],
[
0.9502289359529191,
0.28247767557781533,
0.311547236268617
],
[
2.50876084860258,
-2.556365961864651,
-1.230252636891
],
[
0.11558008069040714,
0.7775053737064663,
0.45364490013527586
],
[
-0.5473503922540678,
-1.0254136192957677,
-0.02684801764797428
]
] |
[] | null | null | null | null | null | null | 5.221713
| 2.09596
| null |
CO_4890682369141782005143137
|
489068236914178200514313778978294701656153851938194581784328427731926664702871706557501583297197836933642291695499632809111096603580797383552037456915387
|
6033022481484885769469322178422381416969598381552358035345582971432102054580551097262591437880921147910197588347246412740243847918851146394479872644360980
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.804445,
-1.85722,
-4.57774
],
[
-1.32932,
-1.51802,
-3.40615
],
[
-1.03881,
-2.02544,
-2.22188
],
[
-0.122018,
-2.95899,
-2.27927
],
[
0.480073,
-3.5253,
-3.45261
],
[
0.00202079,
-2.92523,
-4.71947
],
[
0.457588,
-3.71078,
-1.25892
],
[
1.33306,
-4.61063,
-1.81007
],
[
1.3657,
-4.49089,
-3.17721
],
[
0.589012,
-3.15248,
-5.91698
],
[
-2.08015,
-0.818686,
-3.56949
],
[
0.195363,
-3.58405,
-0.255603
],
[
1.69683,
-5.4311,
-1.13941
],
[
1.16234,
-3.99683,
-6.22447
],
[
0.15255,
-2.78129,
-6.74449
],
[
-1.80334,
-0.493643,
-7.09024
],
[
-2.65625,
0.549257,
-6.81787
],
[
-3.38903,
0.871867,
-8.05753
],
[
-3.22135,
0.327757,
-9.29952
],
[
-2.41152,
-0.861848,
-9.44193
],
[
-1.71724,
-1.26618,
-8.24554
],
[
-0.894332,
-2.11451,
-8.23071
],
[
-2.77048,
1.26532,
-5.87548
],
[
-1.88232,
-1.50864,
-10.7405
],
[
-1.29609,
-0.820392,
-6.26918
],
[
-4.03534,
1.69241,
-8.07597
],
[
-3.68098,
0.866702,
-10.1377
],
[
-1.94837,
-2.56272,
-10.722
],
[
-0.723483,
-1.38593,
-10.848
],
[
-2.34337,
-1.15204,
-11.711
],
[
-4.2022,
3.97652,
-6.02015
],
[
-4.30572,
5.00945,
-6.80913
],
[
-5.24031,
5.17232,
-7.83787
],
[
-6.12242,
4.207,
-7.78725
],
[
-6.1431,
3.12508,
-6.88154
],
[
-5.22369,
3.1554,
-5.87649
],
[
-7.19692,
4.09162,
-8.56023
],
[
-7.84374,
2.84305,
-8.16653
],
[
-7.2155,
2.32683,
-7.14604
],
[
-5.51026,
2.46715,
-4.74972
],
[
-3.52942,
5.7721,
-6.76916
],
[
-7.55906,
4.72082,
-9.23501
],
[
-8.69218,
2.60065,
-8.67281
],
[
-6.49803,
2.10081,
-4.75543
],
[
-4.90725,
2.20526,
-3.97361
],
[
-2.80757,
3.7964,
-3.48312
],
[
-1.80292,
4.72255,
-3.47918
],
[
-0.879,
4.5505,
-2.47439
],
[
-0.756741,
3.38193,
-1.77069
],
[
-1.7691,
2.49302,
-1.79961
],
[
-2.98016,
2.72434,
-2.63982
],
[
-3.99908,
2.14047,
-2.51444
],
[
-1.89143,
5.77228,
-4.14519
],
[
-1.69713,
1.3503,
-0.884706
],
[
-3.56357,
4.09801,
-4.13808
],
[
-0.108808,
5.17558,
-2.45235
],
[
0.000289712,
3.25452,
-1.03298
],
[
-1.12165,
0.605073,
-1.24818
],
[
-2.66001,
0.80736,
-0.765672
],
[
-1.24867,
1.79023,
0.0398011
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5390"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013415516870459449739625
|
101341551687045944973962587247310335994685034553765905940325938334818821526715759835338263704346817950201134157964392483241883473051782618603997756320856
| 2025-04-16T21:51:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.703852
|
[
[
-2.029331652288011,
0.16895912438684238,
-0.6507520980050323
],
[
2.7412705008967806,
-0.5392369684142667,
1.6094413706289572
],
[
2.0350513775924997,
-1.2675544390662903,
-0.5388293458376012
],
[
-1.3605877875746228,
-1.0422822557130984,
2.3525720191734236
],
[
-0.24891949649226322,
-0.5874491791309463,
-1.778067025056804
],
[
0.23258987588641683,
0.48326258309938097,
0.8363851539826918
],
[
-0.41925673210106645,
-0.04051742393593488,
-0.4704961909110464
],
[
0.364766266421659,
1.0994231354229103,
0.14766648208957306
],
[
-1.5356660206628778,
0.3398839436034986,
-0.3156785344472265
],
[
-1.0910278449077553,
1.1044360258338186,
-3.919317093101857
],
[
0.21347671345119135,
-0.09034824319480798,
-0.02674311988063875
],
[
0.36108595492361567,
0.8912884459312328,
-0.686323672434689
],
[
0.8682274154768973,
0.042402288076078064,
0.24169763862865845
],
[
1.6054432002493224,
0.03833373775581271,
1.2024345642387695
],
[
-1.8288724091867388,
-0.7251345454257199,
2.4054502074698063
],
[
-1.0798442425117922,
1.2748873090358805,
-1.1376095653177725
],
[
1.2743972946618038,
-0.29039249182175153,
-0.1915630971860656
],
[
-0.7757187726257619,
-1.800963271916317,
-0.2975393297856083
],
[
-1.7291349702153744,
-1.2911098203050926,
0.341153210924669
],
[
0.8994582431061046,
-1.127627148599856,
-0.36870459433791086
],
[
1.0031114606596925,
-0.2767132852463095,
1.3780331665738312
],
[
0.2470452999216796,
0.21077079336779436,
-0.45959879160082734
],
[
-0.7220513576383877,
1.207087532587303,
-0.2679402933861804
],
[
-0.5004694595271364,
-0.25886288551666925,
0.7535250242494382
],
[
-0.010135838917516859,
-0.38791445872483465,
0.07963123855681536
],
[
1.1745254269683474,
0.41500011166218426,
0.458770537216326
],
[
0.3868000012545894,
1.3972651466537445,
-0.10738730054046806
],
[
0.4344866390319938,
-0.12986898656669163,
0.6280509896130717
],
[
0.2618671506349024,
1.1230001987136626,
-0.4229739030874253
],
[
-0.5935808634224902,
0.15331465662262536,
-0.7268517639401835
],
[
-0.9797121901949325,
0.45942533518522494,
-1.5367978237746835
],
[
0.8067371161458561,
-0.5630785527388129,
0.156945099401183
],
[
1.0250536972333928,
-1.6033357047997534,
0.6036066442443073
],
[
-1.4784123942829248,
1.7278557291503072,
-0.661775253216563
],
[
-0.8453008137446537,
1.288963297162013,
-0.682603032320018
],
[
-0.487278099120576,
-1.9636957446240735,
3.3323232370618667
],
[
-0.01435538304756408,
0.36562791116616383,
-0.5617732932114051
],
[
2.4924863004086872,
-2.2677214770711323,
-1.645676415848293
],
[
-1.6797692743349393,
1.2437345367936943,
1.4057081376831904
],
[
2.9503505278534905,
-0.031251035301624916,
-3.355748525988967
],
[
-0.02708626003480414,
0.4734969869009675,
-0.039705561182707974
],
[
0.29093020671011893,
-0.12822158425950805,
0.6800098589067625
],
[
-0.6333847743928447,
0.12364190124656642,
0.9430825316301014
],
[
-1.2768777214049176,
0.8108697152475828,
0.6797973747976497
],
[
-0.0019384838546162683,
0.0010303180994469248,
0.5944481455005021
],
[
-0.8410988320766862,
0.7018393488103212,
-2.189098020288967
],
[
-0.26042312597501255,
3.4509760981546695,
1.2842496190680186
],
[
0.45191467238964217,
-1.5694163027287098,
0.2639742124434322
],
[
0.22400551787825537,
1.5131210230449597,
-2.370372983824617
],
[
-0.8480500979319513,
-0.962132382473632,
1.9918694029282888
],
[
0.7732296730618677,
0.8258520131452377,
-2.2080221152311856
],
[
-0.5715952627448895,
-0.2751877360710866,
1.3442698752768298
],
[
-0.15794160650881867,
-0.9222070520123558,
0.11881504284139138
],
[
-1.7754088054876975,
-1.034875666766877,
0.880625212782077
],
[
0.03578431872339293,
-0.9342536000759406,
1.3284593229946735
],
[
1.216597280572703,
-2.026378556812381,
-0.2598758709837871
],
[
-0.4668492697730065,
-0.14729875448849605,
0.29373239510417526
],
[
0.3050213722726167,
0.8690426606302285,
0.5323984492291433
],
[
0.25540156274332393,
0.27052175849138277,
-0.25416091573072797
],
[
1.3389621089593968,
0.20972658574586805,
-0.7371203837438438
]
] |
[] | null | null | null | null | null | null | 4.468399
| 1.751172
| null |
CO_3063357543702508477833218
|
3063357543702508477833218612490281255287012888805470239484729948173764895759039489372946881008676961080983920751739150845837901847689693561239137537562533
|
12202494877378255444550703181012785332834868170095563180324240846242607591997444560903572274582018623316174072889525681738816377714517673594178046932721479
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.84152,
-3.69026,
-6.83646
],
[
-3.06491,
-4.59276,
-6.34799
],
[
-3.34953,
-5.70762,
-5.67875
],
[
-4.59342,
-6.05229,
-5.78385
],
[
-5.6129,
-5.15413,
-6.08206
],
[
-5.18522,
-3.95784,
-6.72799
],
[
-5.25323,
-7.24649,
-5.33421
],
[
-6.60764,
-7.0382,
-5.62485
],
[
-6.81713,
-5.81222,
-6.0451
],
[
-5.91381,
-2.88674,
-7.08811
],
[
-2.00446,
-4.33241,
-6.36745
],
[
-4.94223,
-8.08121,
-4.8054
],
[
-7.45238,
-7.74933,
-5.56319
],
[
-6.88498,
-3.04842,
-7.51866
],
[
-5.2789,
-2.31366,
-7.8474
],
[
-2.84977,
-0.871029,
-6.66536
],
[
-1.85132,
-0.374255,
-5.87037
],
[
-1.53331,
0.996529,
-6.16022
],
[
-2.12112,
1.71671,
-7.16517
],
[
-3.26825,
1.28261,
-7.79223
],
[
-3.68324,
-0.111318,
-7.58059
],
[
-4.67597,
-0.639917,
-8.08175
],
[
-1.19282,
-1.0936,
-5.10117
],
[
-4.24979,
2.10257,
-8.55321
],
[
-3.10785,
-1.86182,
-6.59941
],
[
-0.986837,
1.46029,
-5.47241
],
[
-1.68133,
2.65319,
-7.35942
],
[
-4.49984,
1.93535,
-9.62572
],
[
-4.06606,
3.12522,
-8.29959
],
[
-5.12065,
1.86569,
-7.91575
],
[
-0.922834,
5.00532,
-4.67481
],
[
-0.359885,
5.01394,
-5.92079
],
[
-0.602567,
5.78038,
-7.01764
],
[
-1.58782,
6.60003,
-6.76397
],
[
-2.33706,
6.64633,
-5.59409
],
[
-2.05313,
5.78955,
-4.56391
],
[
-2.18619,
7.5726,
-7.56635
],
[
-3.24819,
8.1907,
-6.83
],
[
-3.33335,
7.5775,
-5.68821
],
[
-2.91503,
5.62239,
-3.44861
],
[
0.407261,
4.22577,
-6.03245
],
[
-2.05401,
7.71062,
-8.57847
],
[
-3.75018,
8.94904,
-7.42981
],
[
-3.55751,
6.36294,
-3.39806
],
[
-2.64057,
4.93038,
-2.75867
],
[
0.00860929,
3.04654,
-2.68883
],
[
0.654112,
1.93855,
-3.27502
],
[
0.945087,
1.08232,
-2.26442
],
[
0.274573,
0.899019,
-1.04142
],
[
-0.732402,
1.7748,
-0.810423
],
[
-0.967622,
2.89152,
-1.68125
],
[
-1.88786,
3.71115,
-1.6995
],
[
1.05017,
1.95945,
-4.43553
],
[
-1.59758,
1.585,
0.38075
],
[
-0.23498,
3.81507,
-3.45245
],
[
1.27814,
0.272458,
-2.70106
],
[
0.690256,
0.0878712,
-0.458091
],
[
-1.62129,
2.43702,
1.03103
],
[
-1.30363,
0.712271,
0.997192
],
[
-2.72769,
1.40536,
0.258718
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10933"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013479232609285450460741
|
10134792326092854504607412717014813741168443007918237973757444998829420815268520271295030396417452542082392750351392736180007748620936578356316605928483096
| 2025-04-16T16:03:20
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.728566
|
[
[
-2.455188834643787,
-0.6364332708970564,
-0.7327883097641745
],
[
0.6952740234797714,
-1.4720118525471972,
-1.0412718720922145
],
[
2.1658375149566886,
-0.3860788562067226,
0.9002127785139749
],
[
-3.7290657600587838,
-0.3460416463573828,
-0.2772423273138967
],
[
1.6827223698105696,
1.7513677462852089,
0.8660331918195273
],
[
0.8618138645099996,
1.7963840225444148,
-0.2565138520083741
],
[
0.5918766541391969,
1.0366015581021208,
-0.3006706517282702
],
[
-1.7437486732298744,
-1.3277568245114837,
-1.8157634405775898
],
[
-1.1961511055835732,
-1.8414479993179107,
0.08376557222269791
],
[
-0.3664951932441756,
0.7809831748392937,
0.46941208831353154
],
[
0.41031115110741306,
0.5805195953276314,
0.7052867950704182
],
[
0.8070883653874509,
-0.8219362345630141,
0.33553192213603505
],
[
1.321195835591324,
1.9670651354971498,
1.0996096010696828
],
[
0.9730514638358013,
-0.2587054738195101,
0.049606366657083616
],
[
-0.009981419343526846,
-1.0677196390611865,
-0.01411982923517606
],
[
-0.5913909761755103,
-0.4200680744850465,
-0.3144552330761907
],
[
1.325731720859326,
0.4562987832939922,
0.9273717167869164
],
[
2.522082301320842,
-1.64985671546431,
0.7257806705738387
],
[
-1.0993060523423785,
2.420527906396043,
-0.6087322813253574
],
[
-0.015313166010416485,
-1.873893021856335,
-0.7009330390387989
],
[
0.139839694976555,
0.7940054152406419,
-0.4697459919135661
],
[
-0.22886229751512185,
-0.16379445961228173,
0.14674326031752946
],
[
-0.8150413420428199,
-0.064181041978073,
-0.2715325757533056
],
[
0.41518527638583974,
2.814534154436833,
1.9496891390641817
],
[
-0.02244447962507684,
-0.3992264188683434,
0.3366381404265392
],
[
-1.3282381660647804,
0.4057371054279785,
-0.2601555694539459
],
[
-0.17295642748439904,
-0.267835352254741,
-0.3584459482781475
],
[
0.26910505321695033,
-0.8160603984844838,
-1.0035277560571383
],
[
-1.0767176906205593,
-1.160232618322712,
0.14129542794449793
],
[
0.6199722570563913,
0.21261810419395963,
-0.2525304254240656
],
[
1.8949766491728033,
-1.0113809952735358,
-1.720965173040503
],
[
-0.7038254247689683,
-1.0142777174140953,
1.2318310902729814
],
[
-0.320759506501259,
1.3593345649718958,
-0.5737417858879688
],
[
0.9810434681846807,
-0.6625558070867738,
0.15351413150056809
],
[
-1.9618571066186883,
-1.0759718280334694,
1.0886905197075134
],
[
0.04400198986897095,
1.610829021953776,
0.7984242174281124
],
[
-1.2166579903181638,
-0.20180353032219067,
0.7019911231739733
],
[
0.17774599276021955,
0.802335659599946,
0.9729213715240995
],
[
1.3861249083616822,
-0.7987798030800973,
-1.1363606791254355
],
[
-0.09995165764463335,
0.07639801096998712,
-0.16962042697132643
],
[
0.8383148566062683,
-0.9140242456063139,
0.24210439392324598
],
[
0.40616033908204824,
-0.1022009537139571,
-0.4989430430698356
],
[
-0.8106528947280797,
0.5920457741444092,
-0.22140887533668788
],
[
-1.111244190146212,
0.8490691543736152,
0.2568382155055506
],
[
0.4782019921741818,
0.5633474101829966,
-1.4234744110512632
],
[
0.2003577710981449,
-1.6545096838128437,
1.2513709554905887
],
[
-0.5271123649636609,
1.4469994374173352,
-1.6487769492771855
],
[
0.47182313249040453,
1.007590972592624,
-0.16800164497271727
],
[
0.704384821709286,
0.5268565167506474,
-1.0688774606353322
],
[
-1.0954856747887363,
-0.6747411202828405,
0.9735067869267576
],
[
-0.30168710632370005,
0.5705762063032255,
-2.0720929951443865
],
[
0.8041135878598702,
-0.6091225582604627,
0.8077952002810307
],
[
-0.22146481503071966,
-1.3502541216151116,
2.4223188438871373
],
[
-1.4284526101790511,
0.9639493384270668,
-0.33062484013864396
],
[
-0.03799029405292001,
1.5709513920067906,
-0.9012838718803196
],
[
-0.32612841620519145,
-0.5032837898702849,
0.08127647265880386
],
[
0.26114643922807446,
-0.9680168913729426,
0.14613572922188212
],
[
-0.13284896778674038,
-0.07769980136908294,
0.7314180040809158
],
[
0.9081007090134927,
-0.39651616237455634,
0.01553571059163433
],
[
0.7894348386895195,
0.03146377959536123,
-0.00003257177581412529
]
] |
[] | null | null | null | null | null | null | 3.755335
| 1.601161
| null |
CO_8496986276069747876591892
|
8496986276069747876591892318680481124618290562802994782631134418751646935680261846033732170922521700446217994710329671269875198917280051601476964193975878
|
6932877651099838102278901952277377771582685321019590735344383706647760882399710944277707402082655802302225808646807126944758857098102951275241219185412099
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.63236,
-3.16653,
-5.42875
],
[
-2.62211,
-3.95619,
-5.1552
],
[
-2.64172,
-5.29518,
-5.04697
],
[
-3.79337,
-5.85823,
-5.17395
],
[
-4.9918,
-5.17375,
-5.59161
],
[
-4.86907,
-3.77563,
-5.72776
],
[
-4.33047,
-7.14331,
-4.91694
],
[
-5.67265,
-7.11126,
-5.1743
],
[
-6.0922,
-5.91524,
-5.59454
],
[
-5.80627,
-2.92761,
-6.24473
],
[
-1.63139,
-3.55807,
-5.328
],
[
-3.84788,
-7.98852,
-4.73812
],
[
-6.2959,
-8.08962,
-5.41622
],
[
-6.81668,
-3.14487,
-6.27077
],
[
-5.57427,
-1.89697,
-6.2623
],
[
-2.56101,
-0.814968,
-6.2788
],
[
-1.23591,
-0.899128,
-6.53948
],
[
-0.739126,
0.261303,
-7.11945
],
[
-1.46689,
1.30667,
-7.45338
],
[
-2.84133,
1.33243,
-7.39005
],
[
-3.44789,
0.127527,
-6.79946
],
[
-4.66664,
-0.0745348,
-6.73902
],
[
-0.425322,
-1.75946,
-6.1536
],
[
-3.73712,
2.17552,
-8.23556
],
[
-3.05182,
-1.67213,
-5.93069
],
[
0.307114,
0.283591,
-7.01714
],
[
-0.891938,
2.20372,
-7.72246
],
[
-4.37119,
1.69047,
-8.95012
],
[
-3.12631,
3.06912,
-8.62855
],
[
-4.55287,
2.57183,
-7.56675
],
[
-1.38694,
5.1877,
-4.80468
],
[
-0.627402,
5.42223,
-5.92853
],
[
-0.782166,
6.29633,
-6.87774
],
[
-1.7837,
7.15294,
-6.5805
],
[
-2.59855,
7.10972,
-5.45152
],
[
-2.4599,
5.91372,
-4.58536
],
[
-2.18349,
8.2258,
-7.31221
],
[
-3.29769,
8.69907,
-6.66099
],
[
-3.60311,
8.11674,
-5.50283
],
[
-3.1686,
5.57832,
-3.47722
],
[
0.178609,
4.75285,
-6.10074
],
[
-1.79953,
8.64487,
-8.13544
],
[
-3.66009,
9.64551,
-6.98864
],
[
-3.89384,
6.19721,
-3.22882
],
[
-3.00509,
4.77575,
-2.79454
],
[
-0.856379,
2.65103,
-3.47549
],
[
-0.0361229,
1.72144,
-4.11586
],
[
-0.0179902,
0.466995,
-3.48973
],
[
-0.805851,
0.196508,
-2.37647
],
[
-1.62433,
1.11277,
-1.83663
],
[
-1.72649,
2.43206,
-2.38683
],
[
-2.64017,
3.2539,
-2.16721
],
[
0.476391,
2.04262,
-5.23047
],
[
-2.6574,
0.800812,
-0.800686
],
[
-1.04179,
3.50071,
-3.977
],
[
0.743212,
-0.117449,
-3.82259
],
[
-0.828407,
-0.801796,
-2.01437
],
[
-2.51066,
1.55696,
-0.0334619
],
[
-2.84201,
-0.189406,
-0.391559
],
[
-3.68341,
1.06018,
-1.19682
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10547"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013529485059958685171411
|
10135294850599586851714111619307752416830688330848043379934962264730871613732903552642409902296141403419941875484632614441342259076497228855818929337152899
| 2025-04-16T21:29:37
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.926403
|
[
[
-2.2273494963396803,
0.31741483316740626,
0.8205962837524857
],
[
-0.5132705429985915,
1.4700691406924504,
-2.176969080427971
],
[
0.3618613051013583,
-0.6375997652919824,
1.4104174793667945
],
[
-0.547155253786515,
1.9957157989442715,
-0.10813272948651925
],
[
-1.9738516177575922,
-0.08084976987642203,
0.37487140355361426
],
[
2.4023583468616945,
-0.007760136485322859,
1.3800669430467694
],
[
0.8204141545161033,
-0.7601640685566192,
0.3806462012700563
],
[
0.838527340715381,
0.2645310075375158,
1.9971554871937711
],
[
0.49279834954712154,
-0.8415151274741319,
-2.018924267351869
],
[
-1.5451193953132074,
0.6067808966498308,
-4.379297488817009
],
[
1.8068174259428973,
-1.6657973600581681,
-0.057045045040191374
],
[
-0.27310495816074104,
0.5375631140037039,
0.804169961194941
],
[
-1.2232580069318342,
0.24917144193592566,
-1.1137289532997159
],
[
1.0960103804459336,
-0.47993655633020554,
0.3639852789104094
],
[
0.443935677271933,
-0.8345248339253561,
2.290053990579938
],
[
-0.3581059737035669,
0.8939249834483889,
-0.31208668572114034
],
[
0.3759138766113845,
0.16599345332108079,
0.5675927559548647
],
[
1.8262055167968527,
-1.4446404301651428,
-2.5617170922859844
],
[
-2.6227087044221684,
3.728588754915877,
0.9874570191515784
],
[
2.5228411731391027,
-2.849823862191136,
1.428717131212845
],
[
-0.28672258770864434,
0.06010698441661227,
0.059317757725621464
],
[
-0.3613587151371504,
0.32058041275214955,
-0.6065423940783775
],
[
-0.5242503341062217,
0.09622928296580642,
0.46625084513917836
],
[
0.9194837862873986,
1.0639903261257355,
-0.03442403014813522
],
[
0.1165648794899896,
-0.5462012435007021,
0.1587130539172102
],
[
0.11384941930373448,
-0.6193087862667122,
-0.14241595638928928
],
[
0.10813966774314335,
-0.7463179101811597,
0.5203865924486789
],
[
-0.9149002005051058,
-0.6828241892499111,
-0.3632758421705956
],
[
-0.9693264873107404,
0.46836267699913725,
0.2650500758612058
],
[
0.05655980071754374,
0.04237058891612673,
-0.34955500605540896
],
[
1.5853569473225675,
1.698741069791449,
-0.8804083922625741
],
[
1.3123061942917023,
-3.274501540920815,
1.9678240073154099
],
[
-2.533768927322052,
0.40404894086312837,
-1.2579276080003585
],
[
3.9322656145265733,
0.9884717391828522,
1.6606934050290685
],
[
-1.6704199735339713,
0.5906017494845194,
-1.219454975019752
],
[
-0.30201363802607156,
0.16095411080679284,
-0.6811633440705184
],
[
0.0851024875459532,
-0.5751944833686387,
-1.2885816930476877
],
[
-1.7946234399260503,
0.5137865758350085,
1.063673768167261
],
[
1.8334906862521523,
-0.38541755362223856,
-1.1726651069110121
],
[
0.7585379146603468,
-0.7950461537342561,
1.8026804904307807
],
[
-1.5281683670984654,
0.5068092915174032,
0.05029021857559598
],
[
-0.7792876383767807,
-0.12686775693573155,
0.6012649826336753
],
[
-0.007629133527439168,
0.06607735424164593,
-0.39874160818673476
],
[
-0.33800584426356395,
-0.01598162367204413,
0.019778844794203478
],
[
-0.5457025563058452,
0.24630334010394045,
-0.7619593424581037
],
[
1.8131355758812138,
0.7150176999857114,
0.673392496651532
],
[
-1.878736792262031,
-1.0681749621521426,
1.022898501269533
],
[
2.4790390917891134,
0.053907218481944456,
1.3114562578552509
],
[
0.04548677678652726,
1.1800153225221626,
0.33873783033740595
],
[
1.6629656840734592,
0.9550293422547148,
1.021268010962871
],
[
-2.662516951802913,
-1.46200341736694,
-2.8284887230720437
],
[
-0.039987384493957924,
0.004340399887618177,
0.44443870087717996
],
[
0.06944370962744899,
-0.1254762028415615,
-0.6792943511924028
],
[
1.1549855617507403,
-2.172676034141812,
-1.9300061723037023
],
[
-0.7850897554786801,
0.32679925889253364,
0.15863846765850118
],
[
-0.8454395788771357,
-0.2932506199098397,
-0.04258931745620132
],
[
-0.0003579351191341985,
0.07365349683411858,
-0.4688266729108736
],
[
-1.8096837932107266,
-0.19719652792379164,
-0.3173142284463569
],
[
0.7899118438324261,
0.9591662777668314,
1.115563254894711
],
[
0.037580936912098406,
0.9639363291958967,
0.6234847494723393
]
] |
[] | null | null | null | null | null | null | 4.683356
| 1.823707
| null |
CO_6836278050477844994763790
|
6836278050477844994763790461416567728867088346064260536663976029188351054225157271996178494243013964464631084327263087196008216345365637824166899694095679
|
1020716840259206614585951332854918039058300318407661272343607768639851374614318378197163325962438149440649173471945040346572755107771878750872458481411856
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.922411,
-2.22512,
-4.84834
],
[
-1.44926,
-1.57973,
-3.72859
],
[
-0.817013,
-1.44562,
-2.60292
],
[
0.324651,
-2.19382,
-2.52579
],
[
0.934636,
-2.96925,
-3.49501
],
[
0.108692,
-3.03796,
-4.69781
],
[
1.24124,
-2.06536,
-1.53419
],
[
2.31262,
-2.86878,
-1.87148
],
[
2.12785,
-3.4578,
-3.00516
],
[
0.542017,
-3.82949,
-5.66316
],
[
-2.4075,
-0.890788,
-3.86404
],
[
1.18869,
-1.4767,
-0.737325
],
[
3.19044,
-3.02503,
-1.15603
],
[
1.48453,
-4.12784,
-5.61069
],
[
0.277155,
-3.4772,
-6.7174
],
[
-1.80099,
-1.6209,
-7.52702
],
[
-2.75394,
-0.574797,
-7.57072
],
[
-2.62886,
0.326124,
-8.60306
],
[
-1.7523,
-0.046001,
-9.74783
],
[
-0.91044,
-1.05119,
-9.72466
],
[
-0.795902,
-1.83695,
-8.43724
],
[
0.144026,
-2.61112,
-8.16317
],
[
-3.54659,
-0.430437,
-6.6636
],
[
0.25767,
-1.3221,
-10.6397
],
[
-1.63223,
-1.89868,
-6.53045
],
[
-3.15605,
1.20637,
-8.57715
],
[
-1.80786,
0.724319,
-10.5579
],
[
0.344487,
-2.24346,
-11.194
],
[
1.25392,
-1.38986,
-10.1144
],
[
0.346046,
-0.487006,
-11.3373
],
[
-5.0037,
3.39108,
-5.58008
],
[
-4.77821,
4.17962,
-6.73037
],
[
-5.64414,
4.36048,
-7.6684
],
[
-6.94335,
3.91674,
-7.33131
],
[
-7.2859,
3.3661,
-6.08666
],
[
-6.23276,
3.07463,
-5.19721
],
[
-8.06431,
4.17383,
-8.01306
],
[
-9.05879,
3.62251,
-7.24788
],
[
-8.71085,
3.2496,
-6.02033
],
[
-6.4569,
2.47961,
-4.04368
],
[
-3.65245,
4.30827,
-6.89951
],
[
-7.96294,
4.43143,
-9.00779
],
[
-10.1101,
3.65888,
-7.51023
],
[
-7.36642,
2.10003,
-3.8506
],
[
-5.65573,
2.29967,
-3.37692
],
[
-2.77587,
3.58164,
-3.86095
],
[
-1.6831,
4.4607,
-4.10747
],
[
-0.954155,
4.56063,
-2.94539
],
[
-1.12533,
3.83392,
-1.76481
],
[
-2.28202,
3.18983,
-1.47066
],
[
-3.11491,
3.066,
-2.5767
],
[
-4.15253,
2.37231,
-2.53917
],
[
-1.43732,
5.10226,
-5.10529
],
[
-2.5804,
2.56068,
-0.139126
],
[
-3.34749,
3.25383,
-4.659
],
[
-0.0456701,
5.05226,
-3.04159
],
[
-0.358284,
3.96593,
-0.986874
],
[
-3.55462,
2.1664,
-0.105707
],
[
-2.48049,
3.14481,
0.728839
],
[
-2.01725,
1.57623,
-0.144492
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4921"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013670663805432826642515
|
10136706638054328266425156334947153766085797452070611800009912851329531546630508525544266689669285881562723567062532481273379150051353428986502690430689
| 2025-04-16T21:51:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.134464
|
[
[
1.2948217875989831,
-1.8823446857065604,
-3.5138020118858484
],
[
-0.30872163125845437,
1.4210373484120498,
2.3518608478694536
],
[
0.44849758100227544,
0.06055363468678838,
0.8737389930826628
],
[
-1.8198266571130755,
1.7833878006054067,
2.701947931479723
],
[
2.324129503425024,
-0.08968997609759695,
-1.422299243835557
],
[
1.2824803636288744,
-0.3617060616093941,
0.007295446747924102
],
[
-1.211614745034525,
-0.19565536767116457,
-0.34305212503447596
],
[
-0.04225680150749157,
-0.9817372938470901,
-0.1575422231118942
],
[
-1.5514548908930839,
-1.2460978804562766,
-1.9970384041132394
],
[
-2.6273963640538227,
0.9768198044647629,
0.76315185531537
],
[
-0.31505279042794093,
-0.3303477435147192,
-0.8717399078928454
],
[
0.1883970839602833,
-0.08357520380657431,
0.08793546445377895
],
[
0.5251523074673541,
0.5973622132826218,
0.14529143011893758
],
[
1.7249720162409177,
0.26508650170848236,
2.015936480593118
],
[
-0.16124118117461478,
0.07640278102141619,
-0.6088580372266692
],
[
-0.03951623350507798,
1.2072349705405652,
1.1642481343439068
],
[
1.5772435234827669,
-1.2362932565643525,
-1.9035453961035604
],
[
-1.9172788078088785,
1.7731928997783772,
3.3111702271791565
],
[
1.5932882419259864,
-0.03761701584654371,
-0.21959148574221402
],
[
-1.4273815168127069,
-2.259993993756047,
-0.8299585937846238
],
[
0.4855738898372826,
1.392469076762339,
0.5625148193881052
],
[
0.8231807843449611,
-0.45323727755861026,
-0.25823540693322766
],
[
0.11095226352213582,
-0.1450949907282679,
-0.19031681283996257
],
[
0.7299566337794658,
-0.831792895379619,
-2.134441903732659
],
[
-0.7712826247967312,
0.07889838520089532,
0.767835178536634
],
[
-0.7650381938350457,
-0.39363028125997185,
-0.8092739162240409
],
[
-0.5176242990302111,
0.13667845180220176,
0.09995686133710141
],
[
0.6727680535553635,
-0.4828376148811552,
0.2613146919512088
],
[
-0.859875489065643,
0.7346226113591696,
-0.3869574129517486
],
[
0.6769830444545011,
0.581434577919934,
0.7491756046282086
],
[
-0.8964227558330631,
-0.4662551815495684,
1.518931812967639
],
[
1.5910029536504249,
-0.04594470172371752,
2.618242201720408
],
[
0.04347685057073476,
-0.6321879251251884,
-1.8919238162582015
],
[
1.2058082915222355,
1.4500869616150571,
-0.20197481853259802
],
[
-0.73611000012296,
-1.7886088387150383,
1.913380374868215
],
[
0.34999211622272686,
-0.28481977082948634,
-2.5318175426465257
],
[
-0.2675647602464013,
-0.32245677752792823,
1.322288611009619
],
[
-1.3345953436966072,
0.5464093911994249,
-2.72585889837051
],
[
-0.9194317493627178,
1.1133863768789012,
1.5533195473608095
],
[
2.5123860876886694,
0.11992603118332458,
-0.7958787445291476
],
[
-0.6399544361337846,
0.3143004232252656,
-0.6429162044301951
],
[
0.4543690806704158,
-0.03917517482789982,
-1.1308100738261595
],
[
1.4290553712232694,
-0.5366394585906212,
0.35337972001944123
],
[
-0.5653811866559345,
-0.02890503728060282,
-0.44896157691401184
],
[
-2.4650238134084415,
0.2864177380582232,
1.147800129734412
],
[
1.7665755375231469,
1.665060170291858,
-0.3325363298385821
],
[
-1.9311943487505787,
-2.2089674526962186,
2.3338907632130477
],
[
2.5344063796493908,
1.654826241771318,
-0.35886744736806125
],
[
-1.2341770882940035,
-1.365938917995956,
-1.464097903585339
],
[
-1.7666275744478277,
0.5242720161581721,
0.776820220864837
],
[
-1.0307994410002213,
-1.8084435798391694,
-1.5728637489888067
],
[
1.6332179087976524,
1.554247539184282,
1.9655994287853096
],
[
0.8789253399091737,
0.19246810603447095,
-2.49268577528663
],
[
-0.8652656471804867,
-1.565275030806203,
0.8628199117204933
],
[
-1.3318590687404799,
-0.7635941691751559,
-0.2180095632319204
],
[
-0.9645824543440155,
-0.17635270410189352,
0.06218802776280174
],
[
1.8586028388209856,
0.9910042028506469,
0.2830023812350125
],
[
-0.8740598874515273,
-0.13736230372071412,
-0.6094868167332277
],
[
1.9027258145398391,
0.8985475969241922,
0.3677740006682042
],
[
-0.46032297213596723,
0.7864513883411587,
0.12252787741736017
]
] |
[] | null | null | null | null | null | null | 4.21711
| 1.941448
| null |
CO_1289563455468287403537620
|
12895634554682874035376202745612884426857808550264238117217516885635211584092028194548878900349616490492621435357371240671542433799541047800639903066086451
|
6077371407456971508175415909939825698304603130013531215286076989967522300279939184669444975406696139544717074609954323538554698952149949195083515650511728
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.93437,
-1.08496,
-7.85267
],
[
-7.64974,
-0.719289,
-6.83532
],
[
-8.95892,
-0.861535,
-6.64845
],
[
-9.46459,
-1.6128,
-7.60923
],
[
-8.89504,
-2.10944,
-8.71256
],
[
-7.53076,
-1.81483,
-8.90808
],
[
-10.7828,
-1.9506,
-7.65577
],
[
-10.9465,
-2.63173,
-8.83669
],
[
-9.78595,
-2.76943,
-9.45165
],
[
-6.81691,
-2.33833,
-10.007
],
[
-7.11087,
-0.197086,
-5.99124
],
[
-11.5151,
-1.5894,
-7.05211
],
[
-11.8739,
-3.1703,
-9.11859
],
[
-7.44229,
-2.49866,
-10.8824
],
[
-5.82398,
-2.04982,
-10.0086
],
[
-4.02641,
-0.573397,
-7.78239
],
[
-3.39742,
0.16845,
-6.74416
],
[
-1.94385,
0.222637,
-7.00775
],
[
-1.37276,
-0.331789,
-8.06067
],
[
-2.06016,
-0.884165,
-9.0598
],
[
-3.5106,
-1.01145,
-8.9922
],
[
-4.30522,
-1.37632,
-9.86416
],
[
-3.92925,
0.649934,
-5.75888
],
[
-1.39514,
-1.88724,
-9.89258
],
[
-5.05506,
-0.652311,
-7.83555
],
[
-1.37297,
0.689333,
-6.25106
],
[
-0.265444,
-0.381378,
-8.06873
],
[
-0.534759,
-1.42524,
-10.3857
],
[
-1.94333,
-2.28331,
-10.7479
],
[
-1.22606,
-2.89177,
-9.45833
],
[
1.57742,
4.24676,
-2.56847
],
[
1.72723,
4.35466,
-3.91431
],
[
2.90726,
4.31622,
-4.49883
],
[
3.89232,
3.92382,
-3.70034
],
[
3.8937,
3.91577,
-2.3209
],
[
2.61153,
4.03393,
-1.68366
],
[
5.18936,
3.56853,
-4.03291
],
[
5.83398,
3.18608,
-2.8265
],
[
5.05669,
3.29685,
-1.81845
],
[
2.42062,
3.745,
-0.382584
],
[
0.821409,
4.41668,
-4.47029
],
[
5.61171,
3.70621,
-4.91581
],
[
6.7583,
2.70317,
-2.9365
],
[
3.2463,
3.69475,
0.228458
],
[
1.54819,
3.88194,
0.00257909
],
[
-0.894494,
2.32141,
-2.09069
],
[
-1.41364,
1.87427,
-3.28151
],
[
-2.68485,
1.131,
-3.13679
],
[
-3.45268,
1.29264,
-2.00978
],
[
-2.92482,
1.92096,
-0.947205
],
[
-1.59709,
2.47473,
-0.909319
],
[
-1.12917,
2.9358,
0.09174
],
[
-0.788107,
1.85478,
-4.3011
],
[
-3.81297,
2.4371,
0.138661
],
[
0.0342517,
2.88952,
-2.13841
],
[
-2.94316,
0.804375,
-4.06667
],
[
-4.52134,
0.82441,
-2.07548
],
[
-3.27456,
2.3508,
1.1271
],
[
-4.87848,
1.93962,
0.0917843
],
[
-3.88527,
3.49439,
-0.0558314
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_17769"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1013993777935717327934035
|
10139937779357173279340356864326055728539794419854447287171483855828846152828837772998276909535285879980874505109587237753919472321558036142346771132432631
| 2025-04-16T18:22:53
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.492424
|
[
[
1.1678820462507766,
0.342984043391352,
-0.5623066716893823
],
[
0.6050116412106865,
1.2926839372766838,
0.28468274026116047
],
[
0.4745724166777021,
0.11128790168632642,
-0.9113486803956473
],
[
1.42836154556086,
2.334545561181947,
0.3210001772779073
],
[
-0.34873845997896075,
-0.2553699069474764,
-0.6323570451304007
],
[
0.3790105072709259,
-0.7811869861276267,
-0.10723162340746493
],
[
0.13127354989203183,
-2.0169165093412715,
0.4250128832528312
],
[
-1.6808403677012838,
-0.9891395463829215,
0.7376971263257217
],
[
-0.7217304632695232,
0.9707444935082897,
0.4632717312012075
],
[
-2.758407994758295,
-2.0576180572623683,
2.640019654699285
],
[
-1.3227569433317454,
-0.5667341466976329,
0.380557738498099
],
[
0.014367264812032843,
-1.2007000000827455,
0.5555982448159605
],
[
0.42859172274774715,
0.42803536129470254,
-0.8496025328515927
],
[
0.9827259954160237,
-0.2969435069980142,
-1.1509743821399354
],
[
1.4142638753827772,
2.7773711173940248,
-1.4035225868466001
],
[
0.5869418191153093,
-0.707533055652469,
0.18993043867420825
],
[
-0.4949361998694208,
1.0137877030400184,
0.6840297113383476
],
[
-1.9782010373788217,
-0.18665081149620638,
-0.7790317901637672
],
[
0.268417732170126,
-0.24826426488232525,
-1.2259856090671812
],
[
0.6112777542243223,
-1.6957532830326978,
-0.2842222134777362
],
[
0.0972080107908428,
0.7125112547802572,
0.7517124047063934
],
[
0.6280943537169723,
0.28718137992791265,
-0.08891549320193237
],
[
-0.09846643708603803,
-0.29863644161429337,
-0.7761957777686683
],
[
-1.5970609189653378,
0.36797174098199087,
3.1387068495561077
],
[
-0.13578471762081054,
0.7623626286243791,
-0.29900807198472146
],
[
0.8455219706745467,
0.2419643278676471,
0.7204208673317254
],
[
-0.17879106766422387,
-0.780783699961351,
0.30013423776301984
],
[
0.3931138147825158,
-0.932094067701691,
-1.5720311581939153
],
[
0.2610011694800075,
1.1342445108550865,
-0.24505618847575938
],
[
0.7549777217301081,
0.32438734743358266,
-0.5192677985680436
],
[
0.5283265598728775,
0.2645665661027143,
-0.5082489797669029
],
[
-1.152279641667343,
-0.9914768715831634,
0.7629176891543067
],
[
0.45142465801556547,
1.676378201409913,
-0.6706605581057946
],
[
0.7874487627308723,
-2.9707229838659894,
0.14934554019260404
],
[
-0.6284672850105175,
-0.4244690973899177,
2.067110459606208
],
[
0.7290589968287235,
1.2271824583348376,
-1.5331855939197638
],
[
1.86110928402644,
1.4099491470446683,
-3.099314897572809
],
[
-2.0976257795210556,
-1.105116842265058,
2.5114450866340268
],
[
0.05823192056395061,
0.35580637527371844,
0.07468252701967966
],
[
1.716884610863457,
-1.3731980689889152,
0.3744325588221402
],
[
0.37092396917554327,
-0.46482416612084876,
0.4624348039959261
],
[
-0.2682854716532292,
0.3043223429177391,
-0.19058306843791215
],
[
0.2710083037371474,
0.15410995428816224,
-0.1544729118378102
],
[
-1.4683822770507173,
0.8054318566184482,
0.6584882541408982
],
[
-1.2755811346982902,
0.856276268441894,
-0.7488200189762239
],
[
-1.9375515263824057,
3.3013482576456723,
-1.349104972861746
],
[
0.017690603006766507,
-2.91519091241089,
1.8442579932506695
],
[
0.7851071011202403,
-1.1873308468501929,
-0.2963984202119837
],
[
1.0913877669701302,
-0.24329430493427828,
-0.13297775917532514
],
[
-1.3353672247460378,
3.339760180880818,
-0.3605365317271952
],
[
-0.99415677320422,
-2.74338666916713,
0.9115655009151502
],
[
2.454733511552831,
-0.12191254078301077,
-1.2336784010991468
],
[
0.4934618203368006,
1.1008151231581191,
-1.8322244544182547
],
[
2.6756996393886934,
-1.6295753240700026,
0.13161916180011957
],
[
0.30023007243264016,
0.009184040201002738,
0.747514759448816
],
[
-0.7132657901881274,
1.086032300138407,
0.2522069292089672
],
[
-0.37284933538872955,
-0.05535211042391222,
0.36728268537101044
],
[
-0.07083829920889206,
0.6728200904800441,
0.1902201108882642
],
[
-0.8679542216223236,
-0.3153472326934259,
0.38124419226284545
],
[
-1.567022604193397,
-0.11052729530391002,
0.03773219090650368
]
] |
[] | null | null | null | null | null | null | 4.337316
| 1.746054
| null |
CO_2090430581670064570407352
|
2090430581670064570407352489356616645680953120699268213144902634180962921588070198189272240519424384850368588825548853040716786969819133888399504256133328
|
10279689791089103148550360122115380596085876473595324095480117965508430330602352499257026016426507914867118021466722685372322637245314845030211402477516386
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.8288,
-3.7363,
-6.5505
],
[
-2.96485,
-4.73781,
-6.22428
],
[
-3.27931,
-5.89512,
-5.64372
],
[
-4.60782,
-6.06342,
-5.6894
],
[
-5.59243,
-5.17015,
-6.10769
],
[
-5.15882,
-3.89738,
-6.5207
],
[
-5.23701,
-7.14355,
-5.28899
],
[
-6.54455,
-7.00494,
-5.6213
],
[
-6.80509,
-5.83681,
-6.13841
],
[
-5.9923,
-2.93526,
-6.9504
],
[
-1.86901,
-4.4585,
-6.39205
],
[
-4.67116,
-7.96329,
-5.2663
],
[
-7.28652,
-7.73161,
-5.21594
],
[
-6.87109,
-2.80837,
-6.39184
],
[
-5.67209,
-2.20505,
-7.47799
],
[
-2.74749,
-0.837561,
-6.73124
],
[
-1.58987,
-0.352935,
-6.09495
],
[
-1.32092,
1.00712,
-6.37898
],
[
-2.23762,
1.84809,
-7.02323
],
[
-3.345,
1.35356,
-7.67317
],
[
-3.63906,
-0.1217,
-7.54883
],
[
-4.65456,
-0.658775,
-8.01442
],
[
-0.944405,
-0.952761,
-5.23893
],
[
-4.28249,
2.0263,
-8.61852
],
[
-2.95754,
-1.86517,
-6.55429
],
[
-0.47109,
1.39908,
-6.03954
],
[
-1.92236,
2.912,
-7.15429
],
[
-4.4336,
1.60737,
-9.56685
],
[
-4.10403,
3.07374,
-8.66873
],
[
-5.31033,
1.89593,
-8.13814
],
[
-1.11714,
4.89929,
-4.77307
],
[
-0.37173,
5.06349,
-5.91535
],
[
-0.648307,
5.82774,
-6.92735
],
[
-1.62652,
6.729,
-6.65159
],
[
-2.51735,
6.70803,
-5.6144
],
[
-2.21951,
5.66678,
-4.55973
],
[
-2.05535,
7.64458,
-7.49669
],
[
-3.0761,
8.322,
-6.98846
],
[
-3.44922,
7.72895,
-5.82303
],
[
-2.84807,
5.47182,
-3.40803
],
[
0.452535,
4.38879,
-6.09269
],
[
-1.4966,
7.8177,
-8.32817
],
[
-3.67638,
9.08571,
-7.46487
],
[
-3.67887,
5.96418,
-3.26237
],
[
-2.3768,
4.80376,
-2.68
],
[
-0.228207,
2.93198,
-2.84631
],
[
0.655714,
2.03644,
-3.32204
],
[
0.837952,
0.972952,
-2.43094
],
[
0.0797594,
0.746263,
-1.30657
],
[
-0.761479,
1.67247,
-0.843553
],
[
-1.01371,
2.92174,
-1.70082
],
[
-2.04178,
3.62758,
-1.4429
],
[
1.17387,
1.95548,
-4.40814
],
[
-1.61624,
1.76407,
0.383672
],
[
-0.557714,
3.61479,
-3.63227
],
[
1.41335,
0.177453,
-2.79614
],
[
0.34072,
-0.205278,
-0.849514
],
[
-1.28646,
2.60372,
0.977852
],
[
-1.31389,
0.887509,
0.964882
],
[
-2.62167,
1.8714,
0.096038
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10897"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050206353740624177882445
|
10502063537406241778824451882958066717329923146857628730192011850725639912889060176400320192546907975441492550767940516635381699041864491881116384140868913
| 2025-04-16T20:35:24
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.412577
|
[
[
-0.224341589683485,
0.09115004547592993,
0.095322105912206
],
[
2.271468135648144,
1.6819201338884087,
0.3637185896714206
],
[
-3.927968231830025,
-2.0096530219379223,
0.3080850462131936
],
[
0.6291958019560475,
0.27270687568693364,
-1.2353912832032201
],
[
3.2380149838988563,
-0.04487274107529487,
3.9245988409569486
],
[
-0.7439458936977972,
0.08858679329436588,
-2.8736827921572416
],
[
-0.29645912995744456,
-0.5374373581023921,
1.0309251969015332
],
[
1.4201180294093572,
0.7650381938350457,
0.8395117058739245
],
[
-0.8865704314268483,
1.2345153283044281,
-2.6441045532867213
],
[
-0.987205507348955,
0.3694547933353912,
-0.8438351070328137
],
[
-0.7984675815320131,
-0.8043520904313236,
-0.027990748513962712
],
[
-0.18041201786802805,
-0.3624952883003849,
0.4186999370069828
],
[
-0.7330918584914787,
-0.6541821986235692,
-0.3798105749878918
],
[
0.8557125350911862,
0.44728338609305884,
-0.39276733559235005
],
[
0.24680116001671926,
-0.6126480599075811,
1.4276113465633797
],
[
-0.8944063250016854,
0.4344476113384832,
-0.9727565879292773
],
[
0.9404503305233354,
0.7378489006893738,
0.45448182734055736
],
[
-0.11925909126533346,
0.9069905879536377,
-2.1369570217588936
],
[
-0.6933703393185353,
-0.7808183912444716,
1.2555469186962158
],
[
-1.2873891801904216,
-0.001478273629150443,
1.662128756868178
],
[
-0.09694652524432223,
-1.5354925642472756,
0.8962709814694111
],
[
1.4335001918730803,
0.7079406782291348,
-0.007510662795582746
],
[
0.4925208192821577,
-0.024440832876348448,
-1.6568209905507452
],
[
-0.2525763913742003,
1.602477095542522,
-1.022009537139571
],
[
0.7534166139896866,
-0.19698317653260072,
0.8103883736942861
],
[
0.23352827509482568,
-0.017269494193787847,
-0.1435898226818783
],
[
-0.5871846580971528,
-0.32665919283693473,
0.41251144573932924
],
[
-0.2918000906343648,
0.5958878337500018,
0.535598720097007
],
[
-0.4838566713228192,
-0.03811023916430905,
0.3542834279447296
],
[
0.926677891124507,
-1.7676076031959809,
-0.40316041037420525
],
[
-1.4736336700330792,
0.5448829747421241,
0.31881939649274643
],
[
4.006834527594033,
-0.9583597054342805,
-0.7906663792402964
],
[
-2.7167697821929453,
0.2444972251764807,
0.4001695881281813
],
[
1.6475670907783588,
-0.086987958783551,
-3.5036634843938903
],
[
-1.1525745175738673,
-0.24762984804225957,
1.7802612487141742
],
[
0.5539200539950077,
0.07009113569868486,
-3.169647137689181
],
[
0.4321016133174611,
-0.4341267169696189,
-0.7737500423086748
],
[
-2.103492942778806,
-1.104965067901406,
-1.0632531363594253
],
[
1.6258243290826013,
1.1643825630659987,
1.5916317331569836
],
[
0.26574910521608347,
0.4735186689529178,
4.182953499175904
],
[
-1.3052812094598063,
0.17830538970053722,
1.1385418935516354
],
[
-0.22271933855656378,
0.05669119395236254,
0.23009210350174267
],
[
-0.10662105682454459,
0.22360613448133093,
-0.0929028225555919
],
[
0.40432430292289717,
-0.479164675280775,
-0.4845548333956187
],
[
0.575589096714134,
0.2176999435300701,
0.4628120716998613
],
[
-1.2458897327575535,
0.11375878832658222,
-1.1080222372263977
],
[
1.704009808415371,
-0.21290907733113257,
-0.4046126742138361
],
[
1.5582457095639166,
-0.41291733375183876,
-1.9522346119631464
],
[
-0.1268933417570329,
0.2285687225317148,
2.5098319419689243
],
[
-0.32320654288436945,
0.23724761428637955,
0.6137885358401666
],
[
-0.6467235727526672,
-1.1840221657225773,
-1.0842933995719932
],
[
0.6239921094879762,
0.750294398508844,
-0.9666552585104637
],
[
-0.670105497575867,
0.27098358619792406,
0.014520296734698037
],
[
-0.727484879857132,
-2.02265358028732,
-0.5404815181962138
],
[
-0.641003847448179,
0.16299872830570583,
1.1768714249893695
],
[
-1.242043336741571,
0.4261021895428141,
0.6080384556629479
],
[
-0.24938869609646763,
-0.22420802824347114,
-0.36880129628960917
],
[
-0.6158960312897355,
1.363597256385324,
1.2195070119444327
],
[
1.1817845779613068,
-0.5775057901065404,
0.2736071144839099
],
[
1.03362244416415,
0.9964637435317315,
-0.2671983335684413
]
] |
[] | null | null | null | null | null | null | 5.088146
| 1.776249
| null |
CO_7502524097581418281473093
|
7502524097581418281473093750741151149315753187988790516733329015746359892138012969232851040584542385229405281600804848323600204757305309020744301888399980
|
11234358275611171116930345264888234756695237131863109270116224646005465551183033435552092873794829757590356897746865203434073641381886896813821987643535080
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.498853,
-1.24784,
-4.04798
],
[
-1.0494,
-2.10709,
-3.15781
],
[
-0.41532,
-2.50429,
-2.04304
],
[
0.719959,
-1.97742,
-1.7757
],
[
1.36305,
-1.11434,
-2.64351
],
[
0.738708,
-0.748536,
-3.78383
],
[
1.55684,
-2.24241,
-0.741114
],
[
2.66607,
-1.4963,
-0.923431
],
[
2.64505,
-0.814369,
-2.01374
],
[
1.41308,
-0.00920467,
-4.70025
],
[
-2.07919,
-2.30672,
-3.34022
],
[
1.33607,
-2.81587,
0.0488971
],
[
3.4875,
-1.3278,
-0.187591
],
[
2.33989,
0.153722,
-4.36624
],
[
1.09112,
0.153938,
-5.70875
],
[
-1.79491,
-0.824526,
-6.63511
],
[
-3.19111,
-0.849566,
-6.64921
],
[
-3.60824,
-0.494018,
-7.92573
],
[
-2.755,
-0.0355276,
-9.03015
],
[
-1.39222,
-0.0483122,
-8.97299
],
[
-0.924801,
-0.279929,
-7.61524
],
[
0.237103,
-0.130346,
-7.26223
],
[
-3.88931,
-1.04559,
-5.64104
],
[
-0.491304,
0.548835,
-9.98448
],
[
-1.40647,
-0.925516,
-5.70005
],
[
-4.61222,
-0.325217,
-8.01155
],
[
-3.21669,
0.369269,
-9.9384
],
[
-0.523648,
0.00782064,
-10.9681
],
[
0.579747,
0.562575,
-9.70941
],
[
-0.859099,
1.66406,
-10.0659
],
[
-5.31027,
2.92912,
-6.38819
],
[
-5.55055,
2.83439,
-7.72139
],
[
-6.57979,
2.41953,
-8.40078
],
[
-7.69497,
2.38792,
-7.55691
],
[
-7.69764,
2.76844,
-6.27754
],
[
-6.46501,
2.92581,
-5.63269
],
[
-8.94981,
1.93863,
-7.85052
],
[
-9.61636,
1.96701,
-6.65614
],
[
-8.94505,
2.45217,
-5.69271
],
[
-6.48742,
2.99347,
-4.3602
],
[
-4.58497,
2.89196,
-8.36929
],
[
-9.18837,
1.50503,
-8.73924
],
[
-10.6004,
1.51294,
-6.55446
],
[
-7.35242,
3.19709,
-3.84441
],
[
-5.64535,
2.83952,
-3.82519
],
[
-2.70599,
3.10579,
-4.83875
],
[
-1.66801,
3.17528,
-5.70989
],
[
-0.412808,
3.25834,
-5.08926
],
[
-0.240247,
2.69388,
-3.88505
],
[
-1.29873,
2.48332,
-3.04834
],
[
-2.65197,
2.80588,
-3.45098
],
[
-3.67101,
2.61724,
-2.75491
],
[
-1.71827,
3.1059,
-6.93528
],
[
-1.27786,
2.06651,
-1.62651
],
[
-3.53486,
2.99488,
-5.48493
],
[
0.395277,
3.11954,
-5.75326
],
[
0.78419,
2.59838,
-3.49753
],
[
-1.50248,
2.90649,
-1.04176
],
[
-0.330394,
1.71342,
-1.30453
],
[
-2.07908,
1.26887,
-1.41788
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_3954"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050472109963051948595755
|
10504721099630519485957556425763154360714822316908371353499216011397400695775592574640989556146806192865401368992983256168466159006831482630015757554298061
| 2025-04-16T16:54:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.648889
|
[
[
0.8952649342589172,
0.18030924494178363,
-1.083135577997847
],
[
-2.0849070878470113,
-0.9936017126742924,
1.9560419802856186
],
[
0.5420686443989755,
1.9650833959488923,
-1.8321854267247442
],
[
0.16987367333810588,
-1.4305601056286201,
0.9077234413095576
],
[
0.7690710554978009,
0.9981636164046348,
-1.2882781443203837
],
[
2.747879190331231,
0.49651898966179236,
-0.43427415492288085
],
[
1.1504193216100076,
-1.1470586035577117,
0.2107803334706525
],
[
-0.30474991298219894,
1.7373091038006363,
-0.05123815788686294
],
[
-1.6398786351567836,
-0.49956314975561406,
0.5742968464178965
],
[
-3.1450596907775443,
-2.257379138290841,
1.7631150820318795
],
[
0.6852092149644436,
-0.6522221411272624,
0.008117369973255944
],
[
0.34316010165318844,
0.3546685011873669,
-0.5315355035615215
],
[
0.11295004778883616,
-0.5100399172579972,
0.10666485456948419
],
[
-0.40717939552371224,
1.6982250369550316,
-0.25860790458573374
],
[
0.4758993582570603,
-0.17610205958134806,
0.01993009878860874
],
[
0.4710122237474635,
0.878357270148076,
-0.8536093760520074
],
[
2.7788715153889854,
0.3153528700269331,
-1.410981212717502
],
[
1.6365179171044875,
-0.37468363698372464,
-0.07598952111124353
],
[
-0.8802696271300919,
0.8002758646646677,
0.03588501017265011
],
[
0.20970403641183977,
-1.3235114787396158,
1.8654587036476695
],
[
-0.43305258811600117,
-0.9313308594730406,
1.0556600817664314
],
[
-0.9423626875053516,
1.6771674281009037,
-1.4867513114630089
],
[
-1.609358978831546,
0.005781172239715386,
0.20651157108267806
],
[
0.18739060310875047,
0.44316813263289256,
0.4122690403985248
],
[
-0.4014019959610362,
-1.2964219230329153,
1.8446786250585052
],
[
0.16570334746598583,
0.2843713859951542,
-0.002672139446458455
],
[
-0.6909289402689319,
0.631940749732955,
-0.9457017235056971
],
[
0.34934512379252997,
-0.08733443797371673,
-0.2900629246321071
],
[
-0.18017958627112085,
-0.3119344777164493,
-0.16702985540430496
],
[
-1.0287743373480638,
-0.3439089997275517,
-0.21382839633382517
],
[
-0.5194369185732559,
-2.898751580622175,
-0.40866461608230753
],
[
1.4567476879741885,
4.517412159740399,
-0.5007990267167809
],
[
0.09604932193461896,
-1.067893095476789,
-2.301233256565511
],
[
-0.1297445315884969,
2.1069880895531936,
6.139099553310883
],
[
-0.05194672734459864,
-0.5970630009657079,
-3.225391693253393
],
[
-0.1734147860626283,
-1.2690591734716408,
-0.7921581044144768
],
[
-0.6558387073925719,
-4.007068693755096,
-2.3916170583255174
],
[
0.2244235478398571,
1.8845302365431504,
2.2240191331601147
],
[
-0.5445230526797491,
-0.8808853974054806,
1.303793820696016
],
[
-0.12638121168996688,
1.585751560668063,
1.0699355447705068
],
[
-0.40479567073229655,
-0.9095317244422124,
1.0831832785121378
],
[
0.05178367831393241,
1.5550844663895638,
0.6357220995930867
],
[
0.649633304124397,
0.32914525691355573,
-1.9467620620508916
],
[
0.013582331167328206,
-0.5627056214452678,
0.45478103965747146
],
[
0.43248104922659136,
0.2173820846484788,
-1.2261677383035638
],
[
0.49947642154781285,
0.4938954613758065,
-0.546118851703291
],
[
1.0199584150250731,
-2.237808918200503,
-0.3180999860090356
],
[
-0.6259998674985737,
1.073027405378619,
0.4549414868419036
],
[
0.46070023983990244,
-4.0654194319637345,
0.5809575727770274
],
[
-0.07823014435978719,
1.4237953054201276,
0.9038250083688943
],
[
0.6210650324746861,
-2.9389240864756845,
0.05844483831410253
],
[
-0.14698089560690472,
0.9577742900316224,
-1.8283303578879815
],
[
-0.6119195429620511,
2.2623356553666785,
0.20583422377975083
],
[
0.7039685263118403,
1.6186996068117339,
2.823441141378015
],
[
-0.8650314810194236,
0.12060424576832987,
1.4362408032395977
],
[
-0.5314097476602097,
1.3205713924951554,
-0.7049051909560932
],
[
0.30491036016663114,
1.4803464333168912,
-0.7538762734910329
],
[
0.9026715232051384,
-0.471341790937108,
-1.7046689427946597
],
[
-0.05894309186792034,
0.242252699158586,
-0.3313971548291135
],
[
-1.855090346405038,
-1.414164137943806,
-0.4352628564918144
]
] |
[] | null | null | null | null | null | null | 6.491901
| 2.003336
| null |
CO_1142317609206089414061646
|
11423176092060894140616462951787286369145470551310371085095639323068135875108004595839239139869262827660718870774989542825920904395015615901558518583184386
|
5726774784184993003035689080559040689925305239340911245312237427825599027799689906193233689275286784749757132984657303245238859584562086480436433361040885
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.441517,
-1.65065,
-5.951
],
[
0.801177,
-1.59348,
-6.58184
],
[
1.34511,
-0.673819,
-7.29659
],
[
0.524111,
0.409569,
-7.46658
],
[
-0.685924,
0.559691,
-6.79418
],
[
-1.23098,
-0.565969,
-6.13186
],
[
0.661471,
1.51463,
-8.26865
],
[
-0.409144,
2.29955,
-8.0256
],
[
-1.21496,
1.79541,
-7.1436
],
[
-2.43672,
-0.472586,
-5.70488
],
[
1.37312,
-2.47126,
-6.36558
],
[
1.53846,
1.72626,
-8.70254
],
[
-0.532702,
3.30166,
-8.46995
],
[
-2.96581,
0.35078,
-5.64355
],
[
-2.90927,
-1.26682,
-5.27157
],
[
-0.515361,
-4.42728,
-4.27114
],
[
0.335366,
-5.23352,
-3.52195
],
[
-0.255695,
-6.11056,
-2.63769
],
[
-1.55315,
-6.14304,
-2.29348
],
[
-2.37817,
-5.26077,
-2.95774
],
[
-1.85805,
-4.35581,
-3.97167
],
[
-2.63213,
-3.57709,
-4.47141
],
[
1.57894,
-5.23063,
-3.67528
],
[
-3.84364,
-5.3045,
-2.68913
],
[
-0.196487,
-3.70691,
-5.04054
],
[
0.38602,
-6.79781,
-2.25271
],
[
-1.7056,
-6.83075,
-1.41872
],
[
-4.38071,
-4.34246,
-2.70212
],
[
-4.00767,
-5.73763,
-1.69455
],
[
-4.19151,
-5.94292,
-3.48712
],
[
-4.86699,
3.97808,
-6.19566
],
[
-5.06402,
2.58826,
-6.58216
],
[
-4.86821,
2.11205,
-7.76926
],
[
-4.46288,
2.97869,
-8.77113
],
[
-4.24011,
4.37696,
-8.45089
],
[
-4.5581,
4.86744,
-7.14723
],
[
-3.98442,
2.79305,
-9.97668
],
[
-3.69597,
3.972,
-10.544
],
[
-3.78454,
4.99836,
-9.69228
],
[
-4.61699,
6.14427,
-6.78705
],
[
-5.31512,
1.95875,
-5.77968
],
[
-3.99692,
1.84298,
-10.4515
],
[
-3.29027,
3.99854,
-11.495
],
[
-4.50599,
6.92395,
-7.44479
],
[
-4.92003,
6.29387,
-5.79176
],
[
-4.28861,
4.15285,
-3.40629
],
[
-3.97581,
2.93305,
-2.81372
],
[
-3.84694,
2.92749,
-1.42237
],
[
-4.21831,
4.07587,
-0.652052
],
[
-4.51321,
5.2316,
-1.24052
],
[
-4.5344,
5.40205,
-2.67872
],
[
-4.78857,
6.47006,
-3.17129
],
[
-3.74911,
1.83103,
-3.4
],
[
-4.75449,
6.51198,
-0.519438
],
[
-4.2097,
4.1409,
-4.50418
],
[
-3.58293,
2.01033,
-0.979756
],
[
-4.34782,
3.6838,
0.402369
],
[
-5.19821,
6.46488,
0.567793
],
[
-5.47232,
7.12378,
-1.05515
],
[
-3.76458,
7.18373,
-0.394646
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_1271"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050276877190614530362642
|
10502768771906145303626420524641774608727445838521138524268241208237606026912801530891521619677439549554948364602798823374499921867967134662603037667946303
| 2025-04-16T21:29:37
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.183531
|
[
[
0.18590147978080412,
0.738815920206357,
-0.27651207580421067
],
[
-1.3104892383382676,
-3.2577196327112854,
0.9290108799143589
],
[
-0.026173922652839562,
2.5589070983532256,
-0.16314659990000682
],
[
0.7502640436361137,
-0.23821680200855783,
-1.1178658888118322
],
[
1.5686964586039598,
0.9024243478129053,
-0.2513691347216077
],
[
-0.26982880011105126,
-0.24569407444413713,
0.473245475098344
],
[
1.1677129262455643,
-0.3375435829159836,
0.9288417599091465
],
[
0.3173909829102609,
0.4452712916720713,
-0.7790838270884479
],
[
-1.6244583598097329,
0.2276736874272066,
0.38268518143546215
],
[
0.16058248043636478,
3.308941312238666,
-0.3770231303891617
],
[
-0.05542192663119217,
0.2685205050963704,
-0.4672959200431826
],
[
0.011754013818671397,
-1.1767369962672778,
0.788381090964735
],
[
-0.9263613331660326,
-0.8870084088762442,
0.10005269600672172
],
[
0.33184467238136767,
0.13516417729399308,
-0.6857122385696907
],
[
-0.41334230197006455,
-2.6787568087136857,
0.3587590371083098
],
[
1.0096594403486823,
3.042542612746152,
1.7007878554955569
],
[
-0.08149632866557988,
-0.9036385427221219,
-1.6860700786316956
],
[
-1.7494900805863132,
0.5254038192699776,
-1.0721904781733376
],
[
-1.3968488512562989,
-1.3658695354297152,
-1.8820975103143271
],
[
-0.06627075814504259,
0.38624147159634986,
0.5825923994940799
],
[
0.7202734293784634,
-0.94078857053376,
0.4826251307720423
],
[
-0.6905560089753867,
0.624785672589357,
-0.7403987099987287
],
[
0.16127457153461824,
-0.9054208073924361,
0.8907550674532556
],
[
2.407609739844056,
-0.5295234091405339,
-0.2251338518617488
],
[
-0.059512028911096124,
-1.1453804127367588,
0.2558902761942836
],
[
1.4019441334646185,
-0.2282304825212902,
1.4885769402372235
],
[
0.47047017244870604,
1.4229280233421158,
-0.1592160775224571
],
[
-0.7771107603609709,
0.6613459485879472,
0.05512531616051212
],
[
-0.2913924680576992,
-0.054484828345900356,
0.229532706561425
],
[
-0.7971189579007047,
-0.27803675769735553,
0.22099908455482728
],
[
0.6721349376384149,
-0.8760459634101744,
0.275731521934
],
[
-0.1263673351767187,
0.8379028976192125,
-2.543690634294508
],
[
-1.4542282335375638,
0.9217343832798394,
0.05120997121932755
],
[
2.4766844209473113,
-2.694576033816622,
2.230857652345238
],
[
2.345334550232414,
-0.8096858752110965,
0.3186554801800022
],
[
-1.7628202061253555,
0.19473171225808192,
0.6831537564395556
],
[
-1.222594536142155,
1.3658521897881548,
-0.7021472339480154
],
[
0.7849249718838578,
-1.1306409538209472,
-0.3054407031573354
],
[
-1.9173525267855096,
1.3584759557146642,
0.5047148052990045
],
[
-2.129324939472389,
2.1228853700431514,
-1.3070417920781703
],
[
0.28348675827558206,
-0.3845446342107196,
0.7615560562918282
],
[
0.011732201674409396,
-0.0338746069517147,
0.2302182930440934
],
[
0.2782657201659507,
0.016777008065788808,
0.32119271389922593
],
[
1.3516591185814908,
-0.957895709522544,
-0.21197501453311382
],
[
0.3755526536258926,
-0.08111732639748868,
-0.2461398574322352
],
[
-1.5687311498870802,
2.8318407683035596,
-2.168365642214093
],
[
2.3267920594045206,
-0.4486276733139772,
0.7217738273734239
],
[
1.7930406501336789,
-2.2457402128039217,
-3.3203720900268627
],
[
-0.06444166024251556,
-1.4184745298715247,
2.671848906962321
],
[
1.1380301971256082,
0.48104667739006074,
-0.9927517762378408
],
[
-2.178868428178817,
-0.1683628679582092,
0.8216673771188304
],
[
1.1374838094164608,
-0.45553123865495165,
0.42907783435247276
],
[
-0.7826613656602469,
-0.46924296830831924,
-0.30396111993224717
],
[
-0.4323643997870988,
0.8303098430262187,
0.5044676299067712
],
[
0.24633369497667085,
-0.22246088849731627,
0.9155593348843948
],
[
-1.2751821849424048,
1.278222008625836,
1.803049085313936
],
[
-0.198683049405504,
0.39941895548966205,
-0.5375761232348741
],
[
-0.91812215342492,
-1.2917516090428212,
0.3398982537577858
],
[
0.21512411575837492,
0.7171078497937201,
-1.5151547995178973
],
[
0.46564374768456995,
0.256358174875371,
0.5852506190631863
]
] |
[] | null | null | null | null | null | null | 4.391266
| 1.761504
| null |
CO_8467914062672949375028317
|
8467914062672949375028317303653063932229237729738888225064349925719847636549147615595277245742496600048586865110205544824929664499182168898512187900706190
|
1845308957787598698709985895315345922106769364534018779140947724336851438629283560546133086165062282863671433908663445553029679982653586942129142227068489
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.92597,
-3.53604,
-6.93514
],
[
-3.06904,
-4.30368,
-6.26856
],
[
-3.38962,
-5.58713,
-5.75183
],
[
-4.71735,
-5.7911,
-5.87375
],
[
-5.66497,
-5.10865,
-6.64396
],
[
-5.20686,
-3.88378,
-7.15671
],
[
-5.42519,
-6.87357,
-5.4608
],
[
-6.68978,
-6.79367,
-5.92033
],
[
-6.84454,
-5.75079,
-6.7082
],
[
-6.12247,
-3.07715,
-7.73657
],
[
-2.0684,
-3.97136,
-5.99088
],
[
-4.91002,
-7.61325,
-5.05043
],
[
-7.43154,
-7.47481,
-5.61588
],
[
-7.04815,
-3.22787,
-7.30781
],
[
-5.85858,
-2.00466,
-7.91253
],
[
-3.28935,
-0.896593,
-6.74705
],
[
-2.49417,
-0.658541,
-5.59061
],
[
-1.95392,
0.605304,
-5.51266
],
[
-2.27158,
1.62937,
-6.35561
],
[
-3.15541,
1.45439,
-7.41147
],
[
-3.80889,
0.138062,
-7.54224
],
[
-4.67623,
-0.209027,
-8.34088
],
[
-2.17626,
-1.52605,
-4.80855
],
[
-3.23457,
2.3737,
-8.61021
],
[
-3.64055,
-1.83432,
-6.95042
],
[
-1.15594,
0.779156,
-4.97911
],
[
-1.64821,
2.45923,
-6.18197
],
[
-2.71921,
1.72709,
-9.38455
],
[
-2.50516,
3.20137,
-8.49696
],
[
-4.13701,
2.79339,
-9.02581
],
[
-0.78671,
4.95427,
-4.64626
],
[
-0.345918,
4.70516,
-5.86478
],
[
-0.719325,
5.28801,
-7.02567
],
[
-1.7675,
6.20132,
-6.87467
],
[
-2.3527,
6.5153,
-5.60443
],
[
-1.71686,
5.87304,
-4.42592
],
[
-2.39634,
6.92943,
-7.7883
],
[
-3.33019,
7.74176,
-7.08446
],
[
-3.25556,
7.48372,
-5.79712
],
[
-2.03968,
5.99323,
-3.07907
],
[
0.424156,
3.97244,
-6.07337
],
[
-2.22171,
6.92548,
-8.79197
],
[
-4.05619,
8.3554,
-7.62449
],
[
-2.8856,
6.61046,
-2.90283
],
[
-1.97221,
5.1828,
-2.43401
],
[
-0.103152,
2.95635,
-2.70001
],
[
0.565288,
1.99341,
-3.32176
],
[
0.846083,
0.974503,
-2.42694
],
[
0.4197,
0.95115,
-1.16415
],
[
-0.414568,
1.86173,
-0.582704
],
[
-0.771929,
2.95362,
-1.51389
],
[
-1.71491,
3.77432,
-1.35061
],
[
1.10679,
2.08186,
-4.427
],
[
-0.757333,
2.05999,
0.857802
],
[
-0.389493,
3.73169,
-3.43061
],
[
1.43823,
0.223712,
-2.95019
],
[
0.796981,
0.111703,
-0.536805
],
[
-0.233346,
3.06305,
1.08725
],
[
-0.579199,
1.28931,
1.68747
],
[
-1.85878,
2.2357,
0.808765
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11114"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014572019305303327596402
|
10145720193053033275964022100262833572043683569190306928876615088949060330397513665246991243332889312605536808284648014593137825900458525977456930526963661
| 2025-04-16T18:44:52
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.412877
|
[
[
-0.04202384954133759,
1.158385307496547,
1.100216698524291
],
[
0.3233739283254258,
-1.7207310068794397,
2.1892020941383286
],
[
-1.537361557125391,
-0.30536828510382147,
-1.9759244219240406
],
[
0.24423617327099917,
0.9381910607101145,
-1.1157583933622637
],
[
0.9478048825448759,
0.9747686823502648,
-1.8574320080156694
],
[
1.8625923363798402,
0.024061396967218256,
0.4436754926485295
],
[
0.7137861594349346,
0.44542306603572335,
0.43783868426350964
],
[
-1.8133827512734468,
-2.285179865301511,
0.9677263518768084
],
[
-0.19705949735546577,
0.33471971246997695,
0.3128082644100462
],
[
0.042520715443830584,
-0.40996380463516924,
0.12096980516421187
],
[
-1.2742238382462014,
0.05955972942538678,
-0.3361303467698633
],
[
0.6045910094028507,
0.11363259878423149,
0.36126808415999817
],
[
0.5234437617736708,
0.9499687513295156,
-0.6205663452798295
],
[
-0.7271292942051472,
0.5020782677818484,
-0.47733471009616996
],
[
0.15542085114907717,
-0.45841061515395104,
0.2313431578992748
],
[
2.0577568223948504,
2.0844430919352748,
-1.0254786654516186
],
[
-0.9533381422025917,
-1.6501732734227843,
1.6965598553652492
],
[
0.17712935520275314,
1.1484549277033111,
0.7049615642911639
],
[
-0.2668670318146407,
1.2728622053837229,
-1.1236159689890513
],
[
-0.45629011047321205,
-0.1785595033493947,
-0.902116462675211
],
[
-0.9030618001402438,
-1.1467073543161168,
0.1754524653049172
],
[
-0.08754215203140057,
0.09123330455541906,
0.2792726346585224
],
[
0.3229706421591502,
0.005623066716893824,
-0.39006228279103106
],
[
-0.7951372183524476,
0.12164194877467106,
0.0459581445959267
],
[
-0.18564736613194666,
-0.7063448792055929,
0.2569336165341318
],
[
-0.6516930990596752,
-1.023895875659247,
-0.22526437781448963
],
[
-0.512208122453027,
-0.027603507066130416,
0.08034067529662905
],
[
1.215417776946607,
-0.6255575536387876,
0.010213720848122323
],
[
0.6766708229064168,
0.4425610351782842,
1.2507595216255902
],
[
0.5288252470677344,
0.036704244823540115,
-0.39829105514720764
],
[
-0.5704244319395734,
1.8140679041150765,
-0.36006473027675673
],
[
-0.8114030937255601,
-0.4169805502873243,
-0.37092613738073826
],
[
-1.2748829726254902,
0.9739577736073238,
-0.6063732740731652
],
[
1.7891292079618453,
0.5943744265238711,
1.3551282468935382
],
[
0.7525580047324549,
-1.7563025813090964,
-1.1015089488205287
],
[
1.6380226515098382,
-0.20382516484603633,
1.0614925537410613
],
[
-1.3448509542690978,
-2.719931025367299,
-0.3295121172325547
],
[
1.347604574866785,
0.8530933432155903,
0.8374432381178664
],
[
-1.9844931688547978,
1.5678551949882884,
0.11363173150215349
],
[
0.001895020013276704,
-1.1438800147417982,
-0.37062649142278514
],
[
0.015848886150004415,
-0.16281616542828434,
0.13215731032952593
],
[
0.7014620811063861,
-0.26030517561240296,
0.01695406370201493
],
[
-0.8451924034849022,
-0.17891942541176964,
-0.6551709001925027
],
[
0.9257108716075237,
-0.10707464535134478,
0.9126192486399346
],
[
-0.5900596981857621,
1.3319934974625718,
-0.8589778521149007
],
[
-0.8972336645760042,
1.3308139938364756,
-0.3669015148977242
],
[
1.2735907223292529,
-0.10135101727750548,
-1.2037354873557873
],
[
-1.023757110526765,
-1.2165452436480224,
0.8790944599143861
],
[
0.36897171721793853,
2.5191595607179424,
0.4151531869489533
],
[
-0.33248906296533043,
-1.644965244544323,
-1.6284175024958567
],
[
1.3145567912841432,
-0.6580719587434525,
0.04289065461420654
],
[
0.14287388132647952,
-0.014960529117496861,
0.5581046900214149
],
[
-1.3628774122605742,
-0.913816097907591,
1.2390295315204798
],
[
-0.09423800331469116,
1.0087097664732592,
-0.23036529735631642
],
[
-0.40257239312531323,
-0.1695970103552201,
0.25936547548087713
],
[
0.8633532901984707,
-0.2363733939517436,
-0.13108448239902523
],
[
-0.020289847394568065,
-0.16070866997871552,
-0.4151054864346626
],
[
0.4339575969644066,
-1.1032608586181125,
-1.1213263443030996
],
[
0.3568315026899285,
0.4224509319943841,
0.04558521330238161
],
[
-0.3651921019219629,
0.5874014786166557,
1.6639413764112228
]
] |
[] | null | null | null | null | null | null | 3.103365
| 1.452733
| null |
CO_7037488625194026162710400
|
7037488625194026162710400167769089115868642960528202950215423334938691679893545869358833817258798496352634747883260190128022063960533305312531626488834629
|
10021540600840357310169786592388988292697600303408471816305709785085801485637099590539802626633057768196781932560022425125867964000989433418768242650531290
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.73419,
-3.35379,
-5.64108
],
[
-0.667138,
-3.03587,
-4.84927
],
[
-0.502872,
-3.34086,
-3.46366
],
[
-1.58058,
-4.07204,
-3.02796
],
[
-2.79132,
-4.36232,
-3.71813
],
[
-2.89702,
-3.82042,
-5.05317
],
[
-1.82554,
-4.61514,
-1.79429
],
[
-3.05933,
-5.14375,
-1.805
],
[
-3.68079,
-5.06064,
-2.96486
],
[
-4.07186,
-3.80326,
-5.69501
],
[
0.318654,
-2.68176,
-5.24858
],
[
-1.24202,
-4.60732,
-0.982498
],
[
-3.45469,
-5.80271,
-0.981291
],
[
-4.67737,
-4.51017,
-5.28289
],
[
-4.2783,
-3.25008,
-6.53962
],
[
-2.19954,
-1.14979,
-7.67022
],
[
-0.934764,
-0.47109,
-7.85497
],
[
-1.04254,
0.777891,
-8.40122
],
[
-2.2782,
1.38284,
-8.47397
],
[
-3.48965,
0.766614,
-8.40865
],
[
-3.42037,
-0.655405,
-8.0982
],
[
-4.38556,
-1.43098,
-8.17454
],
[
0.0972117,
-0.957568,
-7.42624
],
[
-4.80496,
1.31136,
-9.01437
],
[
-2.07532,
-2.05358,
-7.22477
],
[
-0.241895,
1.42998,
-8.22923
],
[
-2.13826,
2.42732,
-8.77621
],
[
-5.78129,
1.16953,
-8.45523
],
[
-5.04398,
0.899368,
-10.0612
],
[
-4.80748,
2.4106,
-9.04615
],
[
-2.33097,
4.61313,
-5.175
],
[
-1.12469,
5.27805,
-5.08547
],
[
-0.855713,
6.57208,
-5.23646
],
[
-1.99751,
7.29818,
-5.52531
],
[
-3.29822,
6.78284,
-5.52951
],
[
-3.48954,
5.35975,
-5.41686
],
[
-2.17549,
8.72973,
-5.56946
],
[
-3.56214,
8.86835,
-5.67687
],
[
-4.21433,
7.73572,
-5.67905
],
[
-4.68505,
4.73476,
-5.26207
],
[
-0.271514,
4.6267,
-4.90704
],
[
-1.58639,
9.53699,
-5.44564
],
[
-3.8721,
9.88696,
-5.43705
],
[
-5.50035,
4.99396,
-5.86002
],
[
-4.60611,
3.71346,
-4.89952
],
[
-2.47851,
2.04337,
-4.31214
],
[
-1.20293,
1.59888,
-4.21754
],
[
-1.14508,
0.39528,
-3.55194
],
[
-2.26285,
-0.262024,
-3.00539
],
[
-3.49805,
0.367313,
-2.92588
],
[
-3.70734,
1.53402,
-3.83061
],
[
-4.77033,
2.01273,
-4.24854
],
[
-0.226156,
2.14824,
-4.79662
],
[
-4.63915,
-0.535244,
-2.44932
],
[
-2.45982,
2.99868,
-4.8182
],
[
-0.281938,
-0.10239,
-3.51093
],
[
-2.03293,
-1.15866,
-2.42835
],
[
-4.50724,
-1.56783,
-2.66985
],
[
-5.66398,
-0.288459,
-2.76571
],
[
-4.59042,
-0.637876,
-1.39568
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9226"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014564949804429158519478
|
10145649498044291585194783739762631650101059612130743706551512693970026732863072171273367720928470174592219659038283761174023618193003647790679196535837984
| 2025-04-17T18:48:22
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,079.319578
|
[
[
0.38327970329993927,
-1.3258878316333682,
-0.18337335252339956
],
[
-1.3362301704136597,
0.5563397709926607,
2.185980141218514
],
[
-0.6292565117015082,
-0.10210208355706377,
-0.8436356321548709
],
[
1.009932634203256,
0.42132433257504676,
-2.25366283458656
],
[
0.8024440698596974,
-1.7207483525209997,
-0.7773145716493037
],
[
0.02866050709870738,
1.5106449327122355,
1.0573469454081645
],
[
-0.8959544235109368,
0.8101368618916627,
3.263595468789816
],
[
-1.8998247559888897,
0.8553005761041306,
-0.9860867134683197
],
[
-0.9513824211166749,
0.13322016451612945,
-0.9074979479692745
],
[
0.5825186805174488,
-0.36328538227345375,
3.380721913425318
],
[
1.371112255591297,
-0.1905102167433592,
-0.3080213009804597
],
[
0.13764330311398995,
-0.9246094233684486,
-2.617609085803459
],
[
2.304264407428162,
-0.5585123125980804,
1.7046646063842696
],
[
-0.9747209818359741,
1.0818346548808295,
-0.6930971454639615
],
[
0.1004321319158519,
-0.28295598164383884,
-1.8995558985447059
],
[
0.111549387232847,
0.31619500092468256,
2.6180774181255853
],
[
-2.0974046225911622,
1.0583313105667078,
-2.86334045337695
],
[
3.5676472196992157,
-0.20646343692734842,
1.1448643799003417
],
[
-5.674236359496524,
1.2174342077779845,
0.27803155400488744
],
[
5.841014703098206,
-3.176663449700297,
1.4060984146182955
],
[
-1.516290939040093,
-1.6942095209338368,
0.7973140963682573
],
[
0.737215784772425,
0.8232284848592518,
-1.5176829267753023
],
[
0.7103560588163976,
-0.8442037019159687,
0.8001674544049164
],
[
-0.6643770994505988,
-1.8201432150715495,
1.2546579545662537
],
[
0.7570852171796769,
0.31319550585787853,
-0.9071076710341692
],
[
-2.426772337357728,
1.2319134820703925,
-0.6924250018535024
],
[
0.12452652896613851,
0.5085004915695263,
-1.0959453342900827
],
[
-1.0964700399472798,
1.8036735284101042,
-0.586404104226942
],
[
1.5813067400182526,
1.04167949466888,
0.31373712351559696
],
[
-0.001780400013846656,
-0.39810025309004504,
-1.0240649956644594
],
[
-0.9101735131799412,
-1.3971003630589225,
0.6391218453388932
],
[
3.5370972085012475,
2.7429356824865634,
-0.7004430246647221
],
[
-2.361409623548364,
-1.7556607925713674,
0.5003133487530943
],
[
-0.33517937197132325,
-0.4452322639785608,
1.6124725214916085
],
[
-0.7540280478546851,
1.9025306760722864,
-2.2510436427109646
],
[
0.7486422261502315,
0.7745349325892756,
-2.64765173698579
],
[
0.7793049840183409,
-0.955038015075495,
0.2877091210723829
],
[
3.0080898321971308,
0.738447325323202,
-0.5199833062824034
],
[
-1.653646738145222,
-0.2027848599934611,
-0.39471264929333066
],
[
1.5430075634532483,
-1.7795500774102042,
3.2585131958126667
],
[
-0.8582449987589809,
-0.5062932586809861,
-0.042333729427811224
],
[
-0.6016162318752701,
0.20376141961330246,
-0.026560817187840653
],
[
-0.43567481547887005,
-0.31182433289254174,
0.5215227319708745
],
[
-0.9490754507891633,
0.005195973657576881,
0.1286474197598119
],
[
-0.5153650292169902,
1.0811148107560797,
-0.21795882723035667
],
[
-0.24903354408552178,
-1.0282583045116467,
0.9695519806510234
],
[
1.3644558656425556,
0.7526143780675257,
1.7893373556605683
],
[
-2.507056639319287,
-2.451689351459009,
0.982309700018578
],
[
-1.0804513399664006,
0.15305880840961184,
-0.6552749740418642
],
[
0.31470544395569716,
0.48601186728667867,
0.211477194620335
],
[
-2.099642210352433,
0.37003890781493215,
2.5636988318342415
],
[
2.1423471798737372,
-0.3201884012528882,
-1.12575381931135
],
[
0.2832192017545154,
0.0488808851988267,
-0.7635941691751559
],
[
2.538525969519947,
-0.7323156410316581,
0.25891795792862304
],
[
0.15837264570159054,
0.7383215694218902,
-0.3466283626831579
],
[
1.3784277799193267,
1.0593893947018824,
-0.958550507491443
],
[
-0.38567340183525206,
0.3309418317381573,
-0.9310359835665165
],
[
-1.1075105408003707,
0.6549584160833898,
-0.02046642602565128
],
[
0.2278991807674897,
0.13911291259518105,
0.10123783696632493
],
[
-1.2066278730859568,
-0.37046821244354805,
-2.2712990156429314
]
] |
[] | null | null | null | null | null | null | 6.79601
| 2.200528
| null |
CO_9512333828179950382384728
|
951233382817995038238472879291058540551297153503972875312929584703644956978853251344904738894160392205443814825148033584333410068396040814489269088389706
|
468397453267234755484194623109156182497888950466612614116365009023334402918511317257957141022864021759089096967409804371343759596279613238713983899540589
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.609092,
-1.98385,
-4.86045
],
[
-1.13248,
-1.2751,
-3.87445
],
[
-0.727218,
-1.1399,
-2.55523
],
[
0.336268,
-1.90032,
-2.27773
],
[
0.970421,
-2.71233,
-3.25665
],
[
0.445616,
-2.84851,
-4.59681
],
[
1.28963,
-1.82984,
-1.28498
],
[
2.30485,
-2.71088,
-1.60171
],
[
2.1871,
-3.25925,
-2.76972
],
[
0.94614,
-3.56034,
-5.64447
],
[
-2.15328,
-0.800698,
-4.03579
],
[
1.16653,
-1.41167,
-0.277925
],
[
3.06982,
-2.78887,
-0.934396
],
[
1.66025,
-4.29998,
-5.44881
],
[
0.469135,
-3.28819,
-6.47284
],
[
-1.61612,
-1.54643,
-7.60138
],
[
-2.56595,
-0.582321,
-7.59042
],
[
-2.79359,
-0.184601,
-8.96254
],
[
-1.78879,
-0.238044,
-9.92242
],
[
-0.729942,
-0.934983,
-9.77915
],
[
-0.495039,
-1.58705,
-8.46552
],
[
0.359967,
-2.39184,
-8.05995
],
[
-3.33972,
-0.133442,
-6.75954
],
[
0.31674,
-1.21768,
-10.8396
],
[
-1.50103,
-1.93659,
-6.60781
],
[
-3.7065,
0.0262307,
-9.17039
],
[
-2.16069,
0.126833,
-10.8486
],
[
0.687132,
-2.33427,
-10.7708
],
[
1.18775,
-0.682847,
-10.6045
],
[
-0.0729307,
-0.824081,
-11.7592
],
[
-5.37508,
3.01915,
-5.93002
],
[
-5.33957,
3.34856,
-7.21009
],
[
-6.16718,
4.0721,
-7.99751
],
[
-7.42189,
3.84271,
-7.47524
],
[
-7.68745,
3.13654,
-6.21027
],
[
-6.61158,
2.90286,
-5.36339
],
[
-8.68787,
4.24691,
-7.88584
],
[
-9.66004,
3.70641,
-6.96921
],
[
-9.02716,
3.14684,
-5.9414
],
[
-6.74508,
2.72935,
-4.08721
],
[
-4.26716,
3.4403,
-7.55587
],
[
-8.77465,
4.53605,
-8.85294
],
[
-10.6839,
3.94564,
-7.20322
],
[
-7.64083,
2.48907,
-3.72439
],
[
-5.97094,
2.20051,
-3.61651
],
[
-2.58223,
3.37846,
-3.80676
],
[
-1.42162,
4.04589,
-4.11025
],
[
-0.535574,
4.22383,
-2.92927
],
[
-0.804187,
3.66204,
-1.64611
],
[
-2.04574,
3.13293,
-1.37399
],
[
-3.01516,
3.07201,
-2.51294
],
[
-4.24738,
2.88154,
-2.25807
],
[
-1.14931,
4.53693,
-5.17448
],
[
-2.47117,
2.66264,
0.0589233
],
[
-3.22789,
3.00492,
-4.51835
],
[
0.262692,
4.78666,
-2.93042
],
[
-0.0340677,
3.70388,
-0.834672
],
[
-1.9079,
1.66769,
0.160362
],
[
-3.55433,
2.49954,
0.117532
],
[
-2.0011,
3.21137,
1.01709
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4758"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050737002269764680600754
|
10507370022697646806007544130375563452774180793401213973264778463905357291050717108199596944334185686222274550142886993432215456681896680877398039511431356
| 2025-04-16T18:11:21
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.189096
|
[
[
3.4067273665345046,
1.5243393167240429,
0.6520573575324402
],
[
-1.073317944874753,
-0.39529546284975464,
0.928590248106523
],
[
-2.2232038880067835,
-0.7683902390665616,
0.5047408237613449
],
[
4.943594572875428,
1.7915662706010589,
-1.0648402625621871
],
[
-0.826975143436263,
-0.035532460007938284,
1.7993804821239456
],
[
-0.24802055861840394,
-1.4261933403658305,
-2.7450128230634014
],
[
-2.607748088576464,
-1.1939915732093238,
0.04219223235678359
],
[
0.9995686133710141,
-0.750220679532213,
-2.7827092385841876
],
[
-1.953123576093109,
0.3017751354546183,
0.6975636481657227
],
[
-2.737419768470408,
-0.7358411426787764,
-0.23295543528229884
],
[
0.16039211202024117,
0.22838138960286428,
0.08417796485079256
],
[
-0.18935759886168144,
0.47694876957145466,
0.3324075384499973
],
[
0.46849276931083894,
0.09608314593566142,
0.7879908140296298
],
[
-1.1834280774991393,
-0.49910349025426776,
-0.22473923851625346
],
[
3.0760934199340415,
1.5378992720137583,
1.499938335459179
],
[
0.9522497031946867,
1.3504839513657847,
-1.6106685747693437
],
[
0.4171279882405863,
-0.09983761005137477,
3.0733528085675235
],
[
-1.7051286022960062,
-1.5230774213005356,
1.0747489603034726
],
[
0.5179321841679053,
1.46490447591789,
1.2486867174591423
],
[
-1.5416285849492095,
-1.2808151820390916,
0.02887502932070361
],
[
-0.4898972909961718,
-1.7667576667595293,
-0.8745412290048238
],
[
0.2195108285089589,
1.170410173508181,
1.4442284711780868
],
[
-0.044686275428522305,
0.5630655435076427,
-2.4970612133701997
],
[
0.3483269346329441,
1.2494022251735017,
-1.259809610109644
],
[
0.37025399377027907,
0.05712613591448549,
-0.41048764301028845
],
[
0.3343688968694211,
0.41887686255089723,
-0.37691385284733214
],
[
0.43138307011582827,
-0.6792596599092823,
-0.483548786185125
],
[
-0.4177806180042902,
-0.5733775274152039,
0.142471462442282
],
[
0.5386602258323888,
-0.562354372203673,
0.7292844901690065
],
[
0.006437401224043064,
-0.061979012782000874,
-0.6891943761129081
],
[
0.747879017921581,
0.8151410794817912,
2.1004097549914738
],
[
-2.163669309761659,
-0.6014948123843483,
-4.7950291529119955
],
[
0.26317371108542725,
0.9826436036186126,
2.069200609414217
],
[
1.526542213202193,
-0.6827417974524999,
0.0261037161686245
],
[
-1.3946459547781487,
0.3930943009357606,
0.052756768805461714
],
[
1.3710168545627155,
-3.569607277195522,
0.816949362614446
],
[
0.1615347561580218,
1.7908594357074792,
2.1560198818335943
],
[
0.564036899435016,
-1.1471236497135626,
0.2873947313191036
],
[
-0.8694893109004045,
-0.06250892213166612,
-2.532533050360885
],
[
-1.040426272066153,
-0.35943811897539313,
-0.2963953847247107
],
[
0.6941769116510863,
0.955267844826168,
0.5901377535727831
],
[
-0.29474841605856616,
-0.19629889097304937,
-0.5469037419838917
],
[
-0.26031341479214415,
0.19997009600927357,
-0.4641433496896095
],
[
0.4853614057281697,
1.3452542404353731,
0.40091328251007646
],
[
0.26895934982784436,
0.40478699791151646,
-0.07408150053961744
],
[
-0.9115134639904694,
-0.19393381274631102,
-2.066880629855535
],
[
-0.6091745951851435,
2.3120352548471486,
-1.0130895409672191
],
[
-1.0787081029895966,
-3.526377602017021,
-1.900813457557823
],
[
3.483564222235965,
0.6391348545700634,
3.3518587658690833
],
[
-0.9324756718160162,
2.1458683451104656,
1.0154875759129218
],
[
1.6971235887159566,
-0.04419149100301654,
3.167474596083761
],
[
0.1231137264610572,
-1.4264275065268934,
0.20489495728926396
],
[
-0.2140577924434593,
-0.09014703375270922,
-0.29404938670368863
],
[
-2.325144223456298,
-0.1910444625034145,
-1.582824483654773
],
[
-0.4413858679625781,
0.08566882274289496,
-0.4276693682577815
],
[
-0.33387584700807144,
-0.7226714643241662,
-1.181372618974251
],
[
-0.7095755049461869,
0.37025659561651314,
0.14284005732543706
],
[
-0.2581261293913982,
-0.4864715267880249,
0.7527878344831281
],
[
1.16812922164301,
0.06707125950304753,
0.17201976284014625
],
[
1.33332911186271,
0.9142063748426964,
0.050319272525209374
]
] |
[] | null | null | null | null | null | null | 5.364953
| 2.023655
| null |
CO_1282499474875556531668950
|
12824994748755565316689502694624520357185755424317040399248214598646646946412445002392670482206475856635430097151588866078700873813488675962051859339671171
|
3946672026639981143406495364070349826171124848090440579311727510258952873207371823394623348916014260538395397414243886084985065925637215071698174875247175
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.42601,
-3.66155,
-7.09687
],
[
-6.2415,
-3.53122,
-6.09686
],
[
-7.49773,
-3.91977,
-6.08463
],
[
-7.93087,
-4.48322,
-7.22683
],
[
-7.0674,
-4.5516,
-8.44334
],
[
-5.74392,
-4.08107,
-8.27331
],
[
-9.02731,
-5.09993,
-7.59736
],
[
-8.89476,
-5.50962,
-8.88268
],
[
-7.68199,
-5.24716,
-9.43821
],
[
-4.80958,
-4.28347,
-9.28973
],
[
-5.85933,
-3.14843,
-5.15269
],
[
-9.73466,
-5.53104,
-7.01359
],
[
-9.71111,
-5.95621,
-9.48873
],
[
-5.0776,
-4.09489,
-10.2444
],
[
-3.92361,
-3.92567,
-9.29337
],
[
-3.24467,
-1.69332,
-6.52682
],
[
-2.89913,
-1.04731,
-5.38775
],
[
-2.25271,
0.206692,
-5.55154
],
[
-2.06209,
0.829768,
-6.72918
],
[
-2.06704,
0.132875,
-7.87117
],
[
-2.71784,
-1.20064,
-7.81897
],
[
-2.86971,
-1.93156,
-8.83336
],
[
-3.06561,
-1.463,
-4.19426
],
[
-1.52074,
0.611908,
-9.13743
],
[
-3.90711,
-2.50088,
-6.51288
],
[
-2.12829,
0.615972,
-4.62392
],
[
-1.90423,
1.9257,
-6.60491
],
[
-0.968254,
1.58193,
-9.01667
],
[
-2.24346,
0.785317,
-9.99125
],
[
-0.756739,
-0.128832,
-9.39306
],
[
-0.926471,
4.90926,
-3.65621
],
[
-1.65418,
4.4352,
-4.57711
],
[
-2.01277,
5.08051,
-5.8098
],
[
-1.69104,
6.397,
-5.70235
],
[
-0.910035,
7.01671,
-4.6433
],
[
-0.522665,
6.24467,
-3.59716
],
[
-1.74396,
7.41107,
-6.66021
],
[
-1.30157,
8.60738,
-5.94107
],
[
-0.75632,
8.37789,
-4.74387
],
[
0.442113,
6.38267,
-2.65328
],
[
-2.03432,
3.37092,
-4.60875
],
[
-2.48074,
7.50747,
-7.3353
],
[
-1.30204,
9.59225,
-6.37422
],
[
0.681021,
7.29399,
-2.36971
],
[
0.466193,
5.6212,
-1.93686
],
[
0.17134,
2.83558,
-2.15161
],
[
0.00312499,
1.56142,
-2.67274
],
[
0.567461,
0.649488,
-1.90619
],
[
0.977387,
0.789904,
-0.686902
],
[
1.29562,
2.00454,
-0.2034
],
[
0.798332,
3.20509,
-1.05092
],
[
0.908432,
4.42609,
-0.758266
],
[
-0.568181,
1.34311,
-3.73168
],
[
1.62755,
2.21654,
1.28515
],
[
-0.197599,
3.64516,
-2.70774
],
[
0.347715,
-0.308873,
-2.0789
],
[
1.42354,
-0.122047,
-0.240335
],
[
2.3267,
3.06652,
1.3622
],
[
1.79682,
1.23275,
1.72628
],
[
0.565749,
2.36002,
1.68986
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12939"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050705617625422686383002
|
10507056176254226863830023945134918405766815834885812288213000669100313889599817216940030284424260937760114601331306846140600292063167329845258402432593705
| 2025-04-16T17:11:55
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,082.004781
|
[
[
1.0261161177789575,
1.4745313069838217,
-2.2852275658158017
],
[
-0.23337910257740763,
-0.8748534505529081,
1.772308272058805
],
[
0.02359939580426134,
0.06486662846074137,
-0.11235986233474907
],
[
-1.4132621645826735,
-1.6324286821066616,
-0.5638634430194136
],
[
-0.21227119136275485,
-0.4455574947578153,
1.3060400812780666
],
[
-0.1764827964135953,
0.07570678715381167,
-1.0564232899950818
],
[
0.5753115664491703,
0.4873474816868169,
0.16389072792294102
],
[
0.4879459063206451,
0.997287661505843,
-0.14910226756972172
],
[
-0.2800041870913254,
-0.8571001864160052,
-0.48528768675153877
],
[
1.4865214817123356,
2.2524443032669534,
1.0732832535916326
],
[
0.00844880181936818,
0.12793364660960813,
0.026694552084270084
],
[
0.13175272324013337,
0.20066695715895613,
0.05952807362953934
],
[
-0.2425657879887483,
-0.24749845480744076,
0.24484327072560744
],
[
-0.5308676963614524,
-0.5374937314374628,
0.15031169242750927
],
[
-0.3058713087090683,
-0.9945557229601055,
-0.16719203715289319
],
[
0.7408193418065644,
0.19895580961903872,
3.4738593357830125
],
[
0.8487395871839707,
0.06018157067532129,
-1.1329479241484586
],
[
0.21331323077948613,
0.3354902925962905,
3.1370416679663244
],
[
0.6731930217735893,
-0.6383326186479025,
-0.6093263695487955
],
[
-2.354124454093064,
0.0441086655645664,
-1.7955124040560129
],
[
0.39243516655647154,
-0.2656168446991866,
-1.199780681080053
],
[
-1.183037800564034,
-0.7325151159096008,
-1.3622659783955757
],
[
-0.26668186709098524,
-0.01683919219078226,
0.2953446724871993
],
[
-1.1243271402930208,
-0.5416827038742602,
0.030212031372166704
],
[
-0.7590929751902743,
-0.026704395735855514,
-0.8843068252032373
],
[
-0.1310974916301954,
0.22522925289033013,
0.2480921093898399
],
[
0.22109275101925255,
0.5007816810752207,
-0.14345235847251342
],
[
0.021873070827978725,
-0.4920351413184711,
-0.8577766664368544
],
[
-0.025143591544161466,
0.3912777786233647,
0.3878524480562568
],
[
2.0479131708094154,
0.7624536932425704,
0.4255930949630211
],
[
-1.0860713278319176,
-0.9575618059225095,
0.37098684712619917
],
[
-1.4512404467788131,
0.044802491226975896,
-2.933707384776443
],
[
-0.5137865758350085,
-0.6594509372474914,
-0.563013506582962
],
[
-0.3009776695838864,
-0.37446811738733865,
0.5103478023956916
],
[
1.6858489217018024,
1.4483350518174734,
-0.4904870428092199
],
[
0.5526364765195501,
0.1940725778787929,
0.03233045457591849
],
[
-0.07792052465793696,
0.35747936240220335,
-0.778658858870222
],
[
-0.15396555182217325,
1.5958684061080715,
3.600564910970156
],
[
-0.24239406613730194,
-1.1520107842231595,
-1.0416968403104403
],
[
-0.4599847321255426,
0.1482883233395076,
2.0649639364631285
],
[
1.3412300515933981,
0.43108515872203124,
1.8513480242384164
],
[
-0.01638842233073559,
-0.5475542035424006,
-0.06997622082334827
],
[
0.15404750997854538,
-0.4927506490328308,
-0.5742708279555561
],
[
0.8730668494722036,
-0.12341727518836136,
-1.272372191009646
],
[
0.22411089265073383,
0.01759333732171748,
-0.990280022315507
],
[
0.5270646644493703,
0.37900226809118476,
-0.981498791275637
],
[
1.0761062567555613,
1.2870769586423374,
1.3047955314961197
],
[
-0.9024460298648556,
-0.47362274280227923,
0.3915843628379419
],
[
-2.7331570770569797,
-1.0795060025013676,
0.7022209529246464
],
[
1.6162538713517405,
-2.3289255733164294,
-0.389256144099519
],
[
0.06326475846265346,
1.8776743717164666,
-0.4751621684907502
],
[
-1.013822394323139,
-1.2413928751830623,
0.015376000596968442
],
[
1.3978982625706933,
-0.20491620570017524,
-1.4391375253801575
],
[
-0.7386207817388044,
0.292397214345076,
0.4492391071789756
],
[
-1.7590865567795144,
-1.0137573481672884,
1.0492291851579734
],
[
0.361186559644665,
1.3459393932770025,
0.44582201579160885
],
[
1.1743129428592347,
0.76461756202721,
-0.31419765029902125
],
[
0.08915486305546363,
-0.26325566924179933,
-0.5019178205974162
],
[
0.9397781869128763,
0.3420374050032021,
0.045513662530945624
],
[
-0.2869654266904877,
0.4902702222897169,
-0.0087719077575315
]
] |
[] | null | null | null | null | null | null | 3.941392
| 1.487497
| null |
CO_3162404109119218782895927
|
3162404109119218782895927444007704395565668972400986085323383654034498325988323856684058736355404541769116430846583592288632410185128015491728196766186231
|
13396363665778406887956224775132837966869818463265052922892863583154983057247265622346007742034199752304273952676423998968147949716086131914254389788781535
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.85343,
-3.29457,
-6.80137
],
[
-5.75778,
-3.68504,
-5.56841
],
[
-6.3825,
-4.73858,
-4.99624
],
[
-7.16338,
-5.31526,
-5.90257
],
[
-7.35775,
-4.97908,
-7.27216
],
[
-6.57406,
-3.94523,
-7.73956
],
[
-8.00286,
-6.46367,
-5.77326
],
[
-8.58929,
-6.69639,
-6.99688
],
[
-8.24534,
-5.79329,
-7.8988
],
[
-6.48462,
-3.62957,
-9.06048
],
[
-5.08918,
-3.12154,
-4.91576
],
[
-8.11991,
-7.05674,
-4.95762
],
[
-9.2413,
-7.52404,
-7.22101
],
[
-6.97003,
-4.04031,
-9.83271
],
[
-5.91876,
-2.76062,
-9.25678
],
[
-3.96075,
-1.15517,
-7.71508
],
[
-3.1377,
-0.590913,
-6.76512
],
[
-2.14025,
0.184708,
-7.33695
],
[
-2.14489,
0.742539,
-8.55433
],
[
-2.88801,
0.141582,
-9.47491
],
[
-3.82106,
-0.902302,
-9.02087
],
[
-4.45697,
-1.60172,
-9.79623
],
[
-3.19728,
-0.839515,
-5.5559
],
[
-3.0077,
0.396964,
-10.9597
],
[
-4.50467,
-1.93906,
-7.28102
],
[
-1.54638,
0.620591,
-6.62092
],
[
-1.37827,
1.4745,
-8.73223
],
[
-2.02895,
0.133669,
-11.3495
],
[
-3.18166,
1.42533,
-11.2817
],
[
-3.92843,
-0.219722,
-11.3477
],
[
0.876159,
5.21901,
-3.34316
],
[
1.52389,
5.39886,
-4.46922
],
[
2.70289,
5.9918,
-4.67895
],
[
3.25224,
6.24269,
-3.51073
],
[
2.71717,
6.03449,
-2.19119
],
[
1.38649,
5.5612,
-2.13893
],
[
4.51259,
6.76709,
-3.37964
],
[
4.68379,
6.92762,
-2.06846
],
[
3.66026,
6.594,
-1.27895
],
[
0.612842,
5.42039,
-1.05486
],
[
0.903237,
5.1131,
-5.44536
],
[
4.95158,
7.38324,
-4.06499
],
[
5.46367,
7.54852,
-1.60087
],
[
0.776724,
5.77534,
-0.0930533
],
[
-0.359657,
5.08347,
-1.11409
],
[
-1.44118,
3.10145,
-3.44814
],
[
-1.87589,
2.05541,
-4.30891
],
[
-2.95969,
1.36639,
-3.88755
],
[
-3.76653,
1.98898,
-2.97713
],
[
-3.6189,
3.20639,
-2.34209
],
[
-2.24595,
3.71728,
-2.45882
],
[
-1.80868,
4.74242,
-1.88501
],
[
-1.28286,
1.78581,
-5.32683
],
[
-4.63533,
3.67043,
-1.371
],
[
-0.554927,
3.68476,
-3.77283
],
[
-3.19403,
0.42808,
-4.39686
],
[
-4.72267,
1.39558,
-2.76557
],
[
-4.33023,
3.65887,
-0.298852
],
[
-5.61954,
3.12706,
-1.47769
],
[
-4.82072,
4.72102,
-1.57688
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_14996"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1051986863849106606685169
|
10519868638491066066851699094082788913758719485787381390660385612067323463489112153762984556136591727594541765887889927657308899494206215513961626520791338
| 2025-04-16T16:48:35
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.895823
|
[
[
-0.7760700218673566,
0.46732193850552295,
0.6018677436778936
],
[
-0.0972795615622788,
0.1229307299425967,
-1.6039644843063123
],
[
0.33571361773137853,
-0.7600643311176476,
1.3541178632726543
],
[
1.1113048998916728,
2.3180195011854305,
-3.1995293416870796
],
[
0.4640609578921983,
-0.975215332620441,
2.8952911251309077
],
[
-1.348398137968166,
-0.7875875278633542,
0.1723250461316064
],
[
0.8380373263413045,
-0.5675060277470635,
3.47071543825022
],
[
-2.4818360764907017,
0.08110778629463056,
-1.5762288034514929
],
[
0.44456012036810155,
0.5721416504540369,
-2.8739603224222057
],
[
-0.45718341101356424,
-0.4547983852990316,
-0.8071013746186212
],
[
-0.03404242603381,
0.11194226601418636,
0.06800272045483227
],
[
-0.08712152022356483,
-0.26038409828150205,
0.013615287886292658
],
[
0.8361509878216286,
0.12005699077710438,
0.014340248975302774
],
[
0.6948230367992052,
0.0344155741478746,
1.7158351995490628
],
[
0.44851059023344564,
-0.028246770183391817,
-0.06419188300404814
],
[
-0.7848252344448865,
1.1944035321963795,
-0.7731906453683574
],
[
-2.577809511243495,
-3.09505220615938,
1.3384807674061003
],
[
0.3258539214275007,
0.2701973949942063,
0.5576580397512387
],
[
0.750220679532213,
-0.10310813076755752,
-3.135610652537605
],
[
-0.1959740938348339,
1.0405086638635643,
1.5866361883876354
],
[
1.301517205241235,
0.6382025263362006,
-0.5264879218674924
],
[
-0.48285062411232543,
-0.10031288063012529,
0.22411132629177283
],
[
1.0788642137636388,
0.9279397865480143,
-0.4021400530094243
],
[
1.603877756098511,
-0.43572685240355075,
-0.00033418373214576567
],
[
1.222369042801872,
-0.1788678221281279,
-0.37055927706173925
],
[
0.2912506674379443,
0.6650795979337882,
0.5990360676931848
],
[
-0.7522067554908601,
-0.2847291398523341,
0.28122271841093216
],
[
-0.3469037247429267,
-0.5877483914478605,
0.42314172216952056
],
[
-0.3379325589279719,
-0.43161550171273555,
-0.26279861158668705
],
[
-1.0346978739408847,
0.4842642938994848,
0.19321353498052216
],
[
1.48538100577975,
1.6619206091694552,
0.3579212426209504
],
[
-1.7255574316435756,
0.9039030637559153,
-0.7795261409482339
],
[
0.39690600566862266,
-3.004499284394161,
-0.2695521371281655
],
[
1.1941303383418056,
0.8820432189796263,
1.5125876445669824
],
[
-0.08387354884141038,
-3.199763507848143,
0.06156054917936016
],
[
-1.2776626116855183,
0.25728356485260967,
-0.24720791531130681
],
[
-1.3456488537808686,
-0.3545071867208566,
-1.121126869425157
],
[
0.8077865274602505,
-0.6398503622844232,
-0.016265745280800815
],
[
0.634716052382593,
2.9744219419287106,
1.1801540876546446
],
[
0.09873312632502668,
-1.7857814991407195,
0.10547797904572495
],
[
0.20128966569096862,
0.393566536027238,
-0.37593902779164684
],
[
0.6273094634363716,
-0.1108850491610899,
0.2548824944196338
],
[
-0.5174074785107081,
0.5338554831202031,
0.3147531444699878
],
[
-0.34822459534773875,
0.9934152470275199,
-0.39697582187590263
],
[
0.12445714639989758,
0.4357875621490116,
-0.35780502682249676
],
[
-1.1261440962464557,
-0.8947315557809399,
-3.043717779961858
],
[
2.2874781628082426,
0.5766471808493085,
3.963019437012874
],
[
-1.1290538276181854,
-2.0730296597886393,
-0.13178351175390282
],
[
-1.6011458175527735,
-1.4502647544410496,
1.5658084092841804
],
[
1.0747316146619124,
-1.3206407750613962,
1.4983945733603183
],
[
1.0238134838618358,
1.6370989960967555,
1.197955052305838
],
[
-0.05612659331957682,
0.06994673323269587,
-0.19816918477428194
],
[
-0.4563421473978928,
0.8496502333658832,
-1.5062304669351552
],
[
0.5439072824043607,
2.5728486577572665,
-2.7484429236819388
],
[
-0.4118813653096535,
0.11087767726342682,
-0.27015056176199365
],
[
0.9056202822703788,
0.8493683666905294,
-0.18942784871000037
],
[
-0.3017911801730615,
0.11497081503060379,
-0.9788275624753604
],
[
0.7881729432660122,
0.692693859297686,
-0.6402406392195285
],
[
-1.5163169575024333,
-2.6083031491063915,
0.5907578602585617
],
[
-0.24923345260450352,
0.9343967016188125,
0.7545874447950027
]
] |
[] | null | null | null | null | null | null | 4.612006
| 1.785398
| null |
CO_7567938131833645497783424
|
7567938131833645497783424909026268297371980584994099610938507466776779726236378300805997006382630290967270456724281664624070245368400708318672516970958952
|
9022655200516941733729032720303983133788994787667949557088856382976711844000157841053158067587834804493104286674070145431811429388433023615430925472795333
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.54834,
-3.30965,
-7.22615
],
[
-6.08191,
-3.82107,
-6.05908
],
[
-7.2643,
-4.42505,
-5.91157
],
[
-7.9043,
-4.66255,
-7.03673
],
[
-7.51241,
-4.03025,
-8.33458
],
[
-6.29963,
-3.25133,
-8.35968
],
[
-9.06888,
-5.30989,
-7.38685
],
[
-9.26553,
-5.18212,
-8.68652
],
[
-8.42119,
-4.38021,
-9.24598
],
[
-5.99734,
-2.46101,
-9.42508
],
[
-5.44112,
-3.72351,
-5.18427
],
[
-9.67843,
-5.75341,
-6.71395
],
[
-10.2168,
-5.55573,
-9.12392
],
[
-6.49305,
-2.60394,
-10.3507
],
[
-5.05682,
-2.07654,
-9.46038
],
[
-3.15896,
-1.96208,
-6.85257
],
[
-2.92503,
-1.16399,
-5.73426
],
[
-1.72519,
-0.568998,
-5.65607
],
[
-1.00087,
-0.282456,
-6.74632
],
[
-1.38364,
-0.740805,
-8.01846
],
[
-2.58914,
-1.63575,
-8.08755
],
[
-3.00596,
-2.04868,
-9.17764
],
[
-3.74221,
-1.27232,
-4.78964
],
[
-0.798802,
-0.0895522,
-9.25713
],
[
-4.19365,
-2.35065,
-6.87999
],
[
-1.51437,
-0.176916,
-4.75816
],
[
-0.085476,
0.344675,
-6.65918
],
[
-0.19779,
0.833761,
-9.04837
],
[
-1.55522,
0.275824,
-9.94944
],
[
-0.0494326,
-0.766258,
-9.78455
],
[
-0.22187,
4.90092,
-4.07882
],
[
-0.623452,
4.72243,
-5.33069
],
[
-1.07921,
5.691,
-6.21865
],
[
-1.04505,
6.89471,
-5.74332
],
[
-0.527506,
7.28172,
-4.45985
],
[
0.0131256,
6.20491,
-3.64394
],
[
-1.41509,
8.09364,
-6.30714
],
[
-1.30754,
9.05828,
-5.33434
],
[
-0.779308,
8.55626,
-4.23962
],
[
0.659195,
6.33128,
-2.45099
],
[
-0.811894,
3.66449,
-5.57653
],
[
-2.07112,
8.17121,
-7.09793
],
[
-1.3324,
10.091,
-5.62733
],
[
0.631602,
7.06476,
-1.76903
],
[
0.840289,
5.43027,
-1.96708
],
[
0.127615,
2.71139,
-2.04052
],
[
-0.678272,
1.63442,
-2.63083
],
[
-0.90089,
0.779706,
-1.55671
],
[
-0.0987342,
0.705003,
-0.447095
],
[
0.710471,
1.65032,
0.0252495
],
[
0.870177,
2.73871,
-0.882211
],
[
1.58751,
3.73068,
-0.670268
],
[
-1.00715,
1.37592,
-3.75115
],
[
1.33507,
1.44925,
1.46071
],
[
0.408778,
3.44637,
-2.70529
],
[
-1.5863,
-0.00229567,
-1.68392
],
[
-0.2725,
-0.124007,
0.275836
],
[
2.41267,
1.49648,
1.51085
],
[
1.23209,
0.605068,
2.04213
],
[
0.97261,
2.26942,
2.03584
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13397"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1051521490028366950159455
|
10515214900283669501594558818797844773873159155930549535681407649603075582017474517473216884529706554988526264034511341471472262996648273965942816643931771
| 2025-04-17T17:45:49
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.857848
|
[
[
3.012807846701515,
-1.3244915074877692,
1.412121688650088
],
[
-1.7291523158569349,
-1.6601036532160203,
-0.5002873302907539
],
[
-1.8969800707730107,
0.021394894854266884,
-0.5588852438916255
],
[
0.6533842991117982,
0.3306001225994206,
0.8323522923199367
],
[
-2.3535780663839168,
-1.0508379934126855,
0.6884311678842578
],
[
0.33555490511110236,
1.3775041245062443,
-1.053075581173956
],
[
-0.9360358647462549,
-0.017594681608938397,
-0.29677351971072385
],
[
-0.42848851618046374,
1.101387529329607,
0.40781684785105093
],
[
2.2050126464204842,
0.9054468258547764,
-1.1132736302087596
],
[
-2.0137639389876982,
1.393787345520917,
-0.7481522117761547
],
[
0.5723411253319796,
1.1651024071907485,
-0.05470121522436431
],
[
0.5892357802116507,
-0.19883569105123408,
0.18682253334765275
],
[
0.6424348628768984,
-0.31129615810703254,
-0.24314556605789922
],
[
-0.5239337761477475,
-1.4587814644471264,
1.0350317775409195
],
[
1.707166715179334,
-0.44104329154176347,
0.08053061007171367
],
[
-1.933028650345574,
3.2582660204204332,
-4.013998277558412
],
[
-0.8912147269546018,
0.029691705489463482,
2.652543207905777
],
[
2.4712942628324677,
1.7767661019397862,
1.2527976345089182
],
[
-0.9235600120540542,
-1.7709726576586668,
0.8348500647046107
],
[
1.3376481766112092,
0.6664108759235365,
-1.3391268925542195
],
[
0.6224700294410654,
-0.8042783714546926,
1.7388788843618377
],
[
-0.391812891665498,
-0.6655956307702054,
0.002023234659279588
],
[
0.324851776986358,
0.5629267783751609,
-2.087079629452431
],
[
0.0394884371144777,
-3.6912045609431754,
1.9741074659706057
],
[
0.3698997090414112,
-1.6120952537876736,
1.7241524346771964
],
[
-1.6331225077690712,
-1.262992535335948,
-0.5992181969295673
],
[
0.3380925724713651,
0.35404709357847136,
-0.33771010107496185
],
[
0.28915834942474067,
0.032093252927582236,
-0.9564126571691437
],
[
0.3197430519058291,
1.283469065197808,
0.5513225441713621
],
[
-0.22764116434928114,
2.1601958450392216,
-1.2979309938486558
],
[
1.0936166819106206,
-0.8422393080092718,
1.4003873621345873
],
[
-0.7879387771049491,
1.1223887648486641,
-0.88815322121922
],
[
-0.023523855535266508,
-1.922152933087305,
0.8839946036551531
],
[
3.2027686402484545,
3.1815245657475533,
-0.03607138909121486
],
[
0.675296180812768,
0.08455956896511778,
-0.1464093567174949
],
[
-3.1925086932655735,
1.5895892838632655,
-2.568061260686641
],
[
0.6933052931626844,
-0.7820369225640782,
1.447073156393966
],
[
-1.9319228656961087,
-2.288211016164163,
-0.2006114511059634
],
[
-0.16106035286134932,
0.08437483788250125,
-0.43687166474652644
],
[
0.0015485798508044746,
-0.8722342586773122,
0.22187417217154123
],
[
0.2113518723600623,
0.9637021630348336,
-0.4562033822654109
],
[
0.12831698528808938,
0.5710445386253519,
-0.18071253110805913
],
[
0.4559692161043477,
-0.2875525766573017,
0.9374451981230242
],
[
0.14168397031544724,
-0.33587710040308383,
0.07501556333763622
],
[
-0.5606805177931101,
-0.5685034021367772,
-0.004462296383682744
],
[
-0.5224637330255173,
-0.3609922884591904,
0.9446219573185725
],
[
-3.045105431286677,
1.6277366860646174,
-1.2458550414744334
],
[
0.9927257577755005,
-3.3859906520492404,
1.0967345609810732
],
[
0.08780797398831122,
0.5572807720473036,
0.2995570615401029
],
[
0.4716410032540221,
-1.4929306962688433,
-0.8287834265689179
],
[
-1.0004575775009763,
1.7147033964372573,
-1.2498011749293874
],
[
1.8053994197453478,
0.12246109669735326,
0.7209889370928231
],
[
2.6562378295581075,
1.318776118593671,
-0.3955799313713425
],
[
0.9276102193583697,
-0.4607175854814626,
0.8847664847045835
],
[
-0.4172429031159229,
-0.5255946213271402,
-0.292836926358628
],
[
-1.0088051675018403,
0.5949555055161391,
0.23387085151564033
],
[
0.1164044323055574,
-0.25750428814146364,
-0.19748012916330154
],
[
0.5575669751330475,
-0.010731271428175905,
0.5920154192716788
],
[
-1.1262741885581575,
0.5525801031844794,
0.4161414548768479
],
[
-0.3895319398003268,
0.15861635196551188,
-1.2006132718749445
]
] |
[] | null | null | null | null | null | null | 5.519518
| 1.88359
| null |
CO_7301566802436816723724428
|
7301566802436816723724428758825278080997093430535430989136848364727480740598454274758754809703956212958590556625595309088606427670509476991077463141079700
|
3928722438313057084631962162347583672388959326980269229273321618688044378364385507317495126577602805674137038251876027926076923011325646897757498121224047
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.98555,
-3.15383,
-4.5978
],
[
0.408908,
-3.33301,
-4.32029
],
[
1.06882,
-4.35214,
-3.68662
],
[
0.152632,
-5.2916,
-3.26638
],
[
-1.21667,
-5.16917,
-3.33773
],
[
-1.78409,
-4.11411,
-4.06064
],
[
0.335949,
-6.47941,
-2.55163
],
[
-0.938656,
-7.01597,
-2.29726
],
[
-1.9421,
-6.2397,
-2.68207
],
[
-3.07384,
-4.05724,
-4.41547
],
[
1.02921,
-2.7236,
-4.9303
],
[
1.19433,
-6.9902,
-2.48843
],
[
-1.16533,
-7.84077,
-1.62387
],
[
-3.76772,
-4.46957,
-3.85124
],
[
-3.59052,
-3.25351,
-4.87148
],
[
-1.86569,
-1.3645,
-6.52952
],
[
-0.795126,
-0.555373,
-6.84319
],
[
-1.0723,
0.459212,
-7.80662
],
[
-2.34696,
1.04633,
-7.89056
],
[
-3.46258,
0.362498,
-7.43895
],
[
-3.22272,
-0.943484,
-6.85179
],
[
-4.14369,
-1.60932,
-6.38078
],
[
0.168298,
-0.599636,
-6.04782
],
[
-4.88979,
0.818083,
-7.68172
],
[
-1.67922,
-2.10732,
-5.90863
],
[
-0.256282,
1.16726,
-7.6884
],
[
-2.44205,
2.03783,
-8.29784
],
[
-5.41546,
0.870079,
-6.68056
],
[
-5.38374,
-0.0285924,
-8.27925
],
[
-4.89968,
1.73932,
-8.13997
],
[
-3.34192,
5.61038,
-5.28431
],
[
-2.49735,
6.623,
-5.01516
],
[
-2.64411,
7.87298,
-5.55045
],
[
-3.73226,
7.90763,
-6.38746
],
[
-4.68859,
7.02121,
-6.72772
],
[
-4.417,
5.77398,
-5.98212
],
[
-3.82767,
9.01766,
-7.27593
],
[
-4.80775,
8.74822,
-8.1375
],
[
-5.39816,
7.55477,
-7.82205
],
[
-5.37063,
4.85226,
-6.07967
],
[
-1.73485,
6.28404,
-4.29227
],
[
-3.06713,
9.67316,
-7.29825
],
[
-5.1468,
9.3347,
-9.02402
],
[
-6.24479,
5.12483,
-6.51773
],
[
-5.24788,
3.99768,
-5.53563
],
[
-2.88077,
2.7581,
-4.54555
],
[
-1.52314,
2.3957,
-4.35257
],
[
-1.3416,
1.15773,
-3.92986
],
[
-2.38902,
0.367588,
-3.4618
],
[
-3.69376,
0.770096,
-3.48177
],
[
-3.99965,
1.94541,
-4.23284
],
[
-5.17122,
2.21719,
-4.64768
],
[
-0.701432,
3.19237,
-4.69457
],
[
-4.82809,
-0.173308,
-3.17826
],
[
-2.96341,
3.7949,
-4.73882
],
[
-0.399681,
0.715934,
-4.06844
],
[
-2.09364,
-0.566185,
-2.99651
],
[
-5.27581,
-0.642055,
-4.08984
],
[
-5.58848,
0.427275,
-2.73958
],
[
-4.50033,
-0.866961,
-2.34025
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8083"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050526140392737643910865
|
10505261403927376439108650460535502795241424520095243446655566378701910349731114766392068697607273314756754451882056958939968413285633842984133587233344754
| 2025-04-16T19:57:28
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,079.826139
|
[
[
-0.30098243963531546,
-0.3976787540001313,
1.3619884481306122
],
[
1.131655673852221,
-1.0762623675296032,
-1.3203285535133122
],
[
-0.44470322191097356,
0.6714411119760053,
-0.722003657124097
],
[
-1.5991684144149065,
-0.09281522706571271,
-2.1808111400335632
],
[
0.3288313008013154,
-0.9734677592332469,
1.6204688622508778
],
[
-0.10357386124344989,
0.35055975234278564,
0.1412798168670937
],
[
0.7230097043345907,
1.99342617425832,
-0.2010867216847139
],
[
-4.580160018084556,
-0.5061024566238235,
-0.44286892031597846
],
[
0.4948711537135699,
1.006658644358761,
-0.5720549222462357
],
[
0.1850376668311043,
-1.2611929250240732,
1.4499481964825753
],
[
-0.9764468731712177,
0.42992646986580735,
0.8815228497328191
],
[
2.3977270605651113,
-1.1089415562290905,
1.5254581106046783
],
[
1.558848470608135,
0.0493279691100418,
-0.7632732748062917
],
[
0.46556569229754896,
0.3686191670532267,
-0.0790718416164977
],
[
0.38230748009048793,
0.7016615559843288,
-0.8281329650104089
],
[
-0.9820842066782949,
-1.9171703975491268,
0.7478096353553401
],
[
0.019561070264414695,
-0.21585003085767085,
1.8860349709485011
],
[
0.6219583330150384,
-1.2041257642908925,
0.40640577991012566
],
[
0.9472541584253384,
-1.0810237461378884,
-1.4754115982930038
],
[
-1.6413530146894035,
1.5087716034237302,
-2.0528176509605727
],
[
3.804918250601701,
0.20039202874022635,
0.33678341017460617
],
[
-1.9993800657238714,
-1.6136086610138043,
0.42407058127507125
],
[
-2.7036391315318458,
1.4653771446504065,
-1.5331378934054734
],
[
1.653859222254335,
-1.867540180634898,
1.0073437972003905
],
[
0.6462162127370303,
1.601778933469722,
-0.7819241758939368
],
[
1.2413408382583815,
1.6883943946007671,
-0.2284191163732578
],
[
-0.031112963994805422,
-0.4209570386150087,
1.6530353042802235
],
[
-0.6729588556125261,
0.10417141859520007,
-0.02252387929931883
],
[
-0.31426703286526214,
0.7766511008596246,
0.32128334487637816
],
[
-0.3072398798281711,
0.9450686075887487,
-0.35841689432853413
],
[
-2.81649854834353,
0.8910976438740702,
1.9737041798043302
],
[
-0.07717249386565173,
1.6580091669976216,
-1.190938740294722
],
[
1.835463752979629,
-1.3907475218374854,
0.8394726781804139
],
[
-1.7732232546511077,
-2.907762641412718,
-0.17523607842645322
],
[
0.7753805326153372,
-1.0281975947661857,
0.4967965199267562
],
[
0.36572114398955013,
-1.394064875785881,
0.1722495925908194
],
[
-0.3008358689641314,
3.137349553104019,
0.3130055710827939
],
[
1.0486524425760955,
-1.1049997591845264,
-1.517340350354487
],
[
1.7840989719093765,
0.29086559419530705,
0.412651078153889
],
[
-0.08054622114911787,
-2.159423963989791,
0.6433585182899811
],
[
0.4982231989450857,
0.1746922925635398,
-0.26201458858816434
],
[
0.46216161014135243,
0.5304904286575172,
-0.45448182734055736
],
[
-2.0269683086254293,
1.6668120800894421,
-0.21417877829334195
],
[
0.27146536139225963,
0.4529293924209161,
-0.29350646812285314
],
[
-0.5104648854762232,
1.3754876936748668,
-0.6945541793550215
],
[
-2.435939508922314,
1.4744705972383607,
-0.21907198377748488
],
[
-1.169738029897722,
-1.8366302473745553,
0.8637695855959163
],
[
0.5225938253372191,
-1.3548420438077944,
1.0173522323806474
],
[
0.7727613407397413,
1.3681504872948862,
-0.30445763892190897
],
[
-1.2499486128826494,
-3.178506424116072,
-0.5513702446856528
],
[
-0.049703502249820945,
0.5142418989259648,
-0.5174551790249988
],
[
1.0674464452066126,
1.3042404709661921,
-0.17023966637502688
],
[
2.2625438030654017,
0.9949459998952108,
-0.294737575032591
],
[
2.388954502346021,
-0.27731908177780074,
3.4480750396037196
],
[
0.3070039791029518,
-0.5955322480980169,
-0.366373773753254
],
[
-0.378801492290125,
0.801823963173919,
-0.7237642397424611
],
[
-0.4269616660821238,
-0.22989826595730703,
-0.010724159715136206
],
[
-0.12231842879552032,
-0.4731283920178124,
-1.5153846292685704
],
[
-0.6914146182326185,
0.658110986436963,
0.08644981025414464
],
[
-0.197804492660478,
0.5118525368010421,
-0.9922053885286934
]
] |
[] | null | null | null | null | null | null | 4.62927
| 1.937972
| null |
CO_2437602555812968902473600
|
2437602555812968902473600779058362100212074237582437689606814720901147173624882627394288720004701676784384392841354933326246117776550067524958737988067797
|
7026368544782212441424868427481428100198311818807831785056848705849859945833919861682928759081844213843682812717793651986035615559711794464041694939166038
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.86842,
-3.40284,
-5.23796
],
[
0.333687,
-3.48309,
-4.58422
],
[
0.709101,
-4.18335,
-3.47098
],
[
-0.347437,
-4.77109,
-2.90598
],
[
-1.68746,
-4.74794,
-3.43485
],
[
-1.93651,
-4.03276,
-4.64664
],
[
-0.385692,
-5.70513,
-1.90527
],
[
-1.62918,
-6.0619,
-1.66666
],
[
-2.48316,
-5.56917,
-2.57891
],
[
-3.19952,
-3.97506,
-5.18139
],
[
1.21368,
-3.1996,
-5.23716
],
[
0.433376,
-6.08988,
-1.59044
],
[
-2.15918,
-6.54967,
-0.796261
],
[
-3.89977,
-4.58428,
-4.74082
],
[
-3.54956,
-3.44681,
-5.95525
],
[
-1.82104,
-1.13712,
-7.14997
],
[
-0.711095,
-0.353748,
-7.36726
],
[
-1.19794,
0.938671,
-7.81582
],
[
-2.50939,
1.36404,
-8.01077
],
[
-3.51796,
0.479794,
-7.76506
],
[
-3.23637,
-0.850157,
-7.3687
],
[
-3.97491,
-1.79522,
-7.31084
],
[
0.462106,
-0.682822,
-7.02571
],
[
-4.88436,
0.605957,
-8.50711
],
[
-1.71345,
-2.11559,
-6.6997
],
[
-0.470939,
1.57624,
-7.66822
],
[
-2.6105,
2.16687,
-8.81543
],
[
-5.53713,
-0.0188422,
-7.90097
],
[
-4.74906,
0.0307428,
-9.46075
],
[
-5.24228,
1.60324,
-8.58283
],
[
-2.69307,
5.06716,
-5.65025
],
[
-1.61527,
5.70353,
-6.01585
],
[
-1.57648,
6.99385,
-6.48703
],
[
-2.71572,
7.63181,
-6.37916
],
[
-3.9819,
7.15581,
-5.89438
],
[
-3.86855,
5.85616,
-5.40266
],
[
-3.097,
8.68718,
-7.05247
],
[
-4.40789,
9.01184,
-6.6784
],
[
-5.06889,
8.0305,
-6.09773
],
[
-4.80883,
5.27587,
-4.64441
],
[
-0.723792,
5.08738,
-6.00553
],
[
-2.45573,
9.38929,
-7.36441
],
[
-4.60236,
9.87288,
-7.23444
],
[
-5.76415,
5.60155,
-4.53382
],
[
-4.71427,
4.24571,
-4.37939
],
[
-2.97669,
2.48065,
-4.26774
],
[
-1.78363,
1.92486,
-3.96669
],
[
-1.94057,
0.622412,
-3.45575
],
[
-3.14734,
-0.045378,
-3.27336
],
[
-4.30665,
0.610603,
-3.55642
],
[
-4.26714,
1.91295,
-4.07583
],
[
-5.35408,
2.43359,
-4.39631
],
[
-0.728641,
2.4607,
-4.10299
],
[
-5.64527,
-0.189434,
-3.85316
],
[
-2.9274,
3.48419,
-4.60274
],
[
-1.12143,
0.13907,
-3.03842
],
[
-2.99844,
-1.06171,
-2.92528
],
[
-5.68213,
-0.425572,
-4.87639
],
[
-6.51263,
0.342736,
-3.53324
],
[
-5.57796,
-1.10392,
-3.1829
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8548"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050591899164917001301795
|
10505918991649170013017952859300265362731696499826925743890967933579638706499325673798050318064049212355856683834536127249847796721576132334880792614191250
| 2025-04-16T22:03:29
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.195223
|
[
[
-1.3146912200062348,
0.48589912061653706,
-1.2435263890949715
],
[
-1.0659200287493118,
0.6565975792108323,
-0.5465915204358074
],
[
0.7876308919672548,
0.054801819945413686,
-0.4170898278291538
],
[
-0.05026073098494357,
-1.7574647392936322,
2.4878810325744443
],
[
-0.052745494138447556,
1.2998390144202818,
-1.609766601408212
],
[
0.32192513361410696,
-0.820696021191457,
1.0892802715205612
],
[
-0.046405662148180836,
-0.3428279326173099,
0.45696659049406135
],
[
3.088239705436597,
0.9955661065809894,
0.3059268147620611
],
[
-0.31283515015446456,
-0.46940341549275144,
-0.7162449041260982
],
[
1.361979775309832,
0.30402356424186405,
-0.5156815871754645
],
[
-0.7199828898823295,
-0.32216146798036516,
0.48722172578550516
],
[
-1.701538054493037,
0.4955866614279296,
-1.4336823211094627
],
[
-1.1656010943856054,
-0.7561095248419136,
0.8867785791255711
],
[
1.2572554643898992,
1.537196773530569,
-0.2979061901046074
],
[
-0.6967744214747319,
-1.0915005136402718,
0.8177255800742664
],
[
0.4592128510761121,
1.3708260525055527,
-0.6705738298979935
],
[
-0.32798353257005886,
1.4161935780063537,
-0.31520586571471004
],
[
1.0213981032745727,
1.1629255291749387,
0.14680093457571725
],
[
0.07245664756646221,
-0.5240031587139884,
0.049684422044104684
],
[
1.4709624412328028,
-2.6913974450007085,
0.34791107287653744
],
[
-3.1905573085900465,
-0.48815405401936796,
-0.18479439420822197
],
[
2.3217444777104914,
1.923891833653719,
-0.0639772306897402
],
[
0.6350759744449679,
-0.1925583033705842,
-0.048101632251733036
],
[
-0.738451661733592,
-2.8685875099489224,
-0.7307328512392864
],
[
-0.23658110800942742,
-0.860166028561777,
0.6131510835128279
],
[
-0.9500077790230261,
-1.809354226021082,
0.7012495969972731
],
[
0.09660785159285859,
0.016077545069872242,
-0.057289184945151714
],
[
0.3321148307486684,
-0.11154765266869099,
0.17334496985534836
],
[
0.12458116773705329,
-0.22724525008066873,
0.6578291197616091
],
[
-0.8332932933745795,
3.7540695023678654,
-0.16546311033037653
],
[
1.7627031230448236,
0.2592518615286576,
-0.7978648204877948
],
[
0.40458188570006665,
-0.778949398366356,
1.6430355419207465
],
[
-2.1000411601083186,
0.7236168017891991,
-0.35744857388843393
],
[
1.0026127734648358,
0.7373718955464673,
-1.3133512691957068
],
[
-0.9696170268068744,
0.7113751152580615,
-0.18880947658837793
],
[
-0.3814575436540364,
0.9358537355098725,
0.03833633960204674
],
[
0.09073895377095233,
-0.786841665276264,
0.9274194173012072
],
[
-0.22097523429768196,
-2.0887361382214342,
2.327312428651328
],
[
0.6231681915138649,
-0.476241934677875,
-0.6512117575063786
],
[
0.41334230197006455,
0.94006005358823,
-0.6326996215512153
],
[
-0.7431826854691469,
-0.4782973932027631,
-0.2717055985278689
],
[
-0.03157687317833397,
-0.502555272924755,
0.06769960536856713
],
[
0.13654445672114895,
1.35452114943893,
-1.0178812744482346
],
[
-0.09053037243119046,
0.15577947228833508,
0.07577660336109163
],
[
-0.1682891489815782,
-0.6114382014087545,
-0.06959938676045213
],
[
1.6299656010051078,
-0.9339413785278563,
0.21807330846465423
],
[
-0.3164296007267847,
1.847731457973107,
-0.44050991306378623
],
[
1.1329132328653384,
-0.2999920035022259,
0.44706222916316585
],
[
-1.069662350915933,
-0.6454963686122803,
-1.2325726164496815
],
[
2.3548616438593744,
2.1316622646726313,
0.40158759432573077
],
[
-1.5617061650551842,
0.3264167874961304,
-1.0213720848122325
],
[
-0.7093283295539536,
0.42239325773619635,
-0.0014340856072757382
],
[
-0.7592924500682171,
-0.5240725412802293,
-0.18387941161591947
],
[
-0.43368440310983275,
-2.219843169954488,
-0.08072097848783727
],
[
-0.17949009701910143,
-0.3009919797381736,
0.9273283526830158
],
[
-0.267106401668172,
-0.6991377651373142,
0.3212633973885839
],
[
0.4157542134290155,
-0.6988298799996201,
0.7304249661015922
],
[
-0.11860385965539551,
0.035873822233843757,
-0.5079150761668683
],
[
0.058742316066860596,
0.23946438727777786,
0.4343045097956113
],
[
0.14751297316176498,
1.083694974938165,
0.004237587933680261
]
] |
[] | null | null | null | null | null | null | 3.848999
| 1.556909
| null |
CO_7195194139028663708230953
|
7195194139028663708230953514857577011668102543167324651665625582810598462846671066392734684259354353285698850785684650540331722257561370250419545540148401
|
10618624649231769516487088735163865817880277901036975852708443760922644180697170442508135051677928968633750613109862012185048994921560498812811925410647626
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.877138,
-3.52286,
-5.18434
],
[
0.375572,
-3.56277,
-4.66244
],
[
0.666144,
-4.10723,
-3.49323
],
[
-0.400302,
-4.69852,
-2.99385
],
[
-1.75141,
-4.75722,
-3.37436
],
[
-2.00713,
-4.06041,
-4.61532
],
[
-0.350584,
-5.55826,
-1.88156
],
[
-1.67484,
-6.07626,
-1.73856
],
[
-2.52795,
-5.55018,
-2.55906
],
[
-3.29154,
-3.98867,
-5.16035
],
[
1.18769,
-3.08071,
-5.26577
],
[
0.497654,
-5.78821,
-1.2619
],
[
-1.66443,
-6.90114,
-1.07677
],
[
-3.97991,
-4.77661,
-4.97766
],
[
-3.33247,
-3.36139,
-6.01809
],
[
-1.81198,
-1.19491,
-7.10821
],
[
-0.764332,
-0.297029,
-7.30299
],
[
-1.15728,
0.957181,
-7.86335
],
[
-2.46609,
1.3597,
-8.03209
],
[
-3.49872,
0.51027,
-7.82198
],
[
-3.12665,
-0.936384,
-7.38788
],
[
-4.02593,
-1.85281,
-7.28586
],
[
0.380008,
-0.548257,
-7.00353
],
[
-4.81251,
0.669934,
-8.42695
],
[
-1.43999,
-2.10159,
-6.84853
],
[
-0.426738,
1.71434,
-8.05323
],
[
-2.61927,
2.37093,
-8.40799
],
[
-5.65915,
0.18108,
-7.92336
],
[
-4.82103,
0.285618,
-9.48453
],
[
-5.06713,
1.63433,
-8.56943
],
[
-2.77734,
5.03147,
-5.55595
],
[
-1.66648,
5.67648,
-6.12159
],
[
-1.49421,
6.93032,
-6.50476
],
[
-2.71913,
7.58017,
-6.42506
],
[
-3.8744,
7.0907,
-5.83654
],
[
-3.87809,
5.74305,
-5.3186
],
[
-3.09183,
8.82245,
-7.05686
],
[
-4.42168,
9.00198,
-6.75367
],
[
-4.91643,
8.01851,
-5.98036
],
[
-4.89709,
5.22641,
-4.59163
],
[
-0.690532,
5.15931,
-6.02291
],
[
-2.47925,
9.54985,
-7.43251
],
[
-5.08414,
9.83017,
-6.7543
],
[
-5.77335,
5.72855,
-4.63701
],
[
-4.95219,
4.21641,
-4.43667
],
[
-3.00245,
2.49733,
-4.36716
],
[
-1.79011,
1.90037,
-3.97401
],
[
-1.96963,
0.654849,
-3.44607
],
[
-3.13678,
-0.0381551,
-3.27712
],
[
-4.34884,
0.47791,
-3.63468
],
[
-4.2018,
1.88358,
-4.09161
],
[
-5.22649,
2.50978,
-4.40932
],
[
-0.679695,
2.44074,
-4.05478
],
[
-5.65724,
-0.134314,
-3.83705
],
[
-2.91482,
3.38433,
-4.99574
],
[
-1.03876,
0.302879,
-3.23614
],
[
-3.06192,
-1.10535,
-3.21176
],
[
-5.67622,
-0.463607,
-4.88033
],
[
-6.52033,
0.521296,
-3.74408
],
[
-5.80248,
-1.12749,
-3.31185
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8561"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014090454419239677182811
|
10140904544192396771828119380511202166646675866482192557400642638315807434377912054736819657629832710698884400607003115487807867695322616741822968195503711
| 2025-04-16T21:21:56
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.032931
|
[
[
1.4976834020563483,
-1.1352158667824597,
-0.6391565366220137
],
[
-0.05952677270642232,
0.17019977139943834,
2.532090736501099
],
[
-1.4270779680854022,
1.3000341528878345,
0.21625375066498534
],
[
1.5503751247059592,
-1.2512885636931776,
2.541114806522813
],
[
3.335315360231007,
-1.1164608918454533,
-0.6980536625397994
],
[
-2.137490400236871,
0.06142091676480025,
-2.5611403497041065
],
[
-0.8201539698926997,
-0.4238450879347882,
-0.834572534439647
],
[
-1.8874920048395611,
3.0321916011450805,
-1.6124681850812184
],
[
-0.5216571606929663,
-0.8025524801194489,
0.754535407870322
],
[
-0.2976282261986046,
1.2553127525351528,
-1.7580501546962903
],
[
0.03628556440037989,
0.04276672000525865,
-0.4693990790823614
],
[
-0.12806547348546593,
0.19559856069505477,
0.07455590383628993
],
[
0.5769637388077828,
-0.7070256956368323,
0.7980859774176878
],
[
0.1360258220384978,
-0.7286340286104978,
1.2300141343195465
],
[
0.3744737547208458,
-0.07686460872795751,
0.6133288763388204
],
[
-2.739826476236891,
0.9317341456393161,
1.8455459071365172
],
[
1.0586738869875227,
1.6355985981017949,
-0.5400608863883781
],
[
-0.3678529233373032,
-0.09292580553065923,
0.831649793836747
],
[
0.1050365324680169,
-0.9052473509768337,
-2.4950924830531127
],
[
1.8294968522829076,
1.5636965774242213,
1.1437412496093162
],
[
-0.19763580629630467,
-0.5670160133729868,
-3.248764945255813
],
[
0.622665167908618,
0.12876927289177256,
1.5979455466849097
],
[
0.4954262142434974,
-1.5367414504396126,
-1.1617503619592329
],
[
-0.955480328935281,
-2.5873712961535755,
1.9655343826294587
],
[
0.4310005987194251,
-0.4236477812620405,
-0.7018740400934417
],
[
0.5724235171293908,
0.01792307796777759,
0.8965485117343749
],
[
-0.31447301235879,
0.055976119879041754,
0.13770574742360683
],
[
0.8560117474081003,
0.17417756065023976,
0.20143536908007462
],
[
-1.4928006039571413,
1.0229071740903133,
-0.7815946087042922
],
[
-0.054954461591143776,
0.688019208897202,
-0.02818350195580085
],
[
-2.379908750272357,
2.081351231327163,
1.7517189955268035
],
[
1.1590964788005163,
-0.9446349665497425,
-0.41220529516579096
],
[
0.6812197174055891,
1.5640695087177665,
-0.7360059262735986
],
[
-0.9875610930009399,
-2.5449265112556745,
1.3177397165104467
],
[
3.2541811218329975,
1.021545541227835,
-2.389977895198075
],
[
2.4259744378459573,
-1.9006313283214407,
-1.674647973664279
],
[
0.9315606892237136,
0.21634611620629363,
-0.5390895304610048
],
[
-0.456940572031721,
1.5801315728025462,
1.1906351915674178
],
[
-0.21722510659235866,
-0.4315235698124662,
-0.6190746201056488
],
[
-0.6343301118578777,
4.692733231810497,
1.6703245725053901
],
[
0.3345601325676228,
-0.35647288155067053,
-0.4435020362329271
],
[
-0.7541841586287272,
0.006689303303601611,
-0.15997841846902952
],
[
-0.6028954729403376,
-1.5280989845322244,
-0.04240194116324686
],
[
-0.5004824687583066,
-1.5620530778863888,
0.13593128829199455
],
[
-2.466047206260496,
-1.8782771327606849,
1.2334962718627642
],
[
1.9865312817381255,
-1.4347013775511268,
-1.8606366152939233
],
[
-2.8787780743655618,
2.3716652341208544,
0.4880413073492264
],
[
0.0661914018349045,
-0.7799077450625591,
-1.139912199234894
],
[
-1.2829400231302206,
0.601169581605094,
1.3192401145054071
],
[
0.3296690952886749,
-0.7108590824216446,
-0.9465386507109786
],
[
-1.7606910286238364,
0.10779579039921165,
1.0021010770388088
],
[
1.408188564426304,
0.8572172694965368,
1.017248158531286
],
[
1.9464975410170982,
-0.16958877117547896,
0.5897214581753374
],
[
-1.844873763526058,
2.045176895853288,
0.029411443285953947
],
[
-0.5408804679520992,
-0.6201240314200432,
-0.17083115275223096
],
[
-0.043850649146357876,
-0.6408911007780373,
-0.7014273898232656
],
[
0.7580956008005607,
-0.4631242932479455,
-0.7977954379215538
],
[
0.6076134874447222,
-0.21431364065647282,
0.40431649738419506
],
[
1.914629261060552,
0.41557251783367205,
0.8068325171744376
],
[
-0.5281791219196155,
-1.3028094555374725,
-0.1726528787570949
]
] |
[] | null | null | null | null | null | null | 5.021365
| 1.990029
| null |
CO_1217079270248629068774415
|
12170792702486290687744159762286426654423497231184069545079738802321112863091994631186277513909643430807301230328401113562864757557095548264879491712500356
|
7936065938650917993256987385883353106117066498331438106306096322841873122121781865442587430817849689026048436667192085667224619970363184211840462316956184
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.85583,
0.0559125,
-7.97137
],
[
-7.24335,
0.37719,
-6.77079
],
[
-8.22068,
1.18128,
-6.4404
],
[
-8.89793,
1.71936,
-7.4998
],
[
-8.69478,
1.404,
-8.80849
],
[
-7.51788,
0.537927,
-8.9861
],
[
-9.9369,
2.58199,
-7.44874
],
[
-10.3436,
2.61587,
-8.76828
],
[
-9.54326,
2.06518,
-9.65655
],
[
-7.2989,
0.020048,
-10.229
],
[
-6.71032,
-0.0615317,
-5.90757
],
[
-10.486,
2.76686,
-6.62143
],
[
-11.1532,
3.30243,
-9.14387
],
[
-7.62092,
0.587273,
-11.053
],
[
-6.51859,
-0.581732,
-10.4703
],
[
-4.28476,
-1.58555,
-7.70409
],
[
-3.81649,
-1.33974,
-6.43086
],
[
-2.4501,
-1.54289,
-6.41572
],
[
-1.66674,
-1.76284,
-7.48791
],
[
-2.16716,
-1.98791,
-8.78493
],
[
-3.60035,
-1.78071,
-8.87758
],
[
-4.2246,
-1.76275,
-9.98098
],
[
-4.41967,
-0.73309,
-5.49834
],
[
-1.19075,
-1.97611,
-10.048
],
[
-5.26259,
-1.17943,
-7.77135
],
[
-1.98737,
-1.3064,
-5.55127
],
[
-0.583293,
-1.77543,
-7.30409
],
[
-1.84441,
-2.36406,
-10.8678
],
[
-0.302964,
-2.69053,
-9.77378
],
[
-0.770366,
-1.01494,
-10.2893
],
[
2.20577,
1.37452,
-2.79139
],
[
3.2087,
1.10532,
-3.57491
],
[
4.28238,
1.82037,
-3.8627
],
[
4.22209,
3.10261,
-3.37735
],
[
3.21722,
3.53203,
-2.45033
],
[
2.16635,
2.63933,
-2.23568
],
[
5.2001,
4.04658,
-3.36504
],
[
4.7669,
5.05303,
-2.55398
],
[
3.59961,
4.80067,
-1.95751
],
[
1.31003,
3.06993,
-1.39741
],
[
3.16377,
0.0865037,
-3.93799
],
[
6.17901,
3.9287,
-3.663
],
[
5.30934,
6.0517,
-2.45824
],
[
1.4714,
4.10088,
-1.20353
],
[
0.535244,
2.68673,
-0.985351
],
[
-0.838695,
0.489996,
-2.17839
],
[
-1.37959,
-0.255519,
-3.25365
],
[
-2.7375,
0.132212,
-3.34527
],
[
-3.46933,
0.805498,
-2.47288
],
[
-2.97863,
1.2675,
-1.30253
],
[
-1.54134,
1.13232,
-1.17599
],
[
-0.951091,
1.53775,
-0.189691
],
[
-0.994372,
-1.00565,
-4.13781
],
[
-3.95721,
1.83042,
-0.36921
],
[
0.202085,
0.637243,
-2.12843
],
[
-3.27804,
-0.167046,
-4.15356
],
[
-4.5675,
0.95724,
-2.58799
],
[
-4.20781,
1.26602,
0.529045
],
[
-5.01641,
1.82477,
-0.90494
],
[
-3.67955,
2.9074,
-0.0740525
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19341"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014010779062128166002766
|
10140107790621281660027664670431244469423642493557594180617106793207662149020213788141963541431528346159962864414374496509774554262049182291140794685373673
| 2025-04-17T18:06:06
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.224173
|
[
[
0.27827916303815986,
-0.6650449066506678,
0.237575013270829
],
[
0.9207109904277853,
-0.8913621649078638,
1.089752940253078
],
[
-1.610464763481011,
0.4957167537396314,
1.3872653842942677
],
[
1.0256868131503414,
1.7173312611336333,
-1.3124666414761346
],
[
-1.0545846519896966,
0.22671403980788646,
0.17452013707105443
],
[
-1.366008300562197,
0.7907444346273174,
-2.9053472608254554
],
[
-0.8783399245065157,
-1.3123322127540427,
-0.3362513326197459
],
[
3.492731393800551,
-1.182816643634141,
0.33492005462999774
],
[
-0.12764917808802023,
-1.0617267199021245,
0.21456428517701823
],
[
0.8064942771640128,
0.2990757199868064,
2.509294227080557
],
[
-0.2085219309395096,
0.7356850319047342,
-1.6589371588210944
],
[
-0.6715712042877071,
0.3945643440579907,
0.974929129534697
],
[
-0.447296395324229,
0.3696204442122914,
0.002355564142342564
],
[
-0.881501167680869,
0.7362010647411512,
-0.6754262731244698
],
[
0.6503227933764164,
-0.7489891389814362,
0.04155300210118494
],
[
-0.03907448337864264,
-0.7400951612714245,
-0.5911004366793763
],
[
-0.008133501419906966,
1.738215413572159,
0.9526659985921326
],
[
1.4651082872062227,
-0.5172687133782262,
0.8920950182637838
],
[
-0.31122807646390854,
-0.9854839524241014,
-1.6923492008765013
],
[
-2.419938154582995,
1.7425908516557287,
2.406061641334805
],
[
1.3282338296543903,
0.701093486223231,
1.0318965528289064
],
[
-1.0384098412347755,
-1.3208575955808994,
-2.1805466189997698
],
[
0.0671415093513665,
-1.152847711428441,
-1.518493835518243
],
[
2.891501102449996,
0.4054543714705466,
0.2342975542980222
],
[
0.6428554946847342,
0.95394957606759,
1.106491484358707
],
[
-1.1896855176919947,
-0.23052314269451457,
-0.46136804703997153
],
[
0.39578460994175335,
0.7559447412470913,
0.4200589680232274
],
[
-0.7535423698909983,
-0.32480234190791135,
0.2437292468964012
],
[
-0.15490828744097215,
-0.7992568082230038,
-0.7213098314616875
],
[
-1.148168724617567,
-0.20625312102343055,
-0.3170527428998363
],
[
-1.0420567623728154,
1.020179571954966,
1.69518087686121
],
[
-0.36025423141080226,
-0.7397786033129502,
0.770679863752513
],
[
2.1814355831297325,
1.3965236204770444,
-0.5422421008145779
],
[
-1.1393354566530163,
-0.38577227199214537,
1.3354626257746192
],
[
-0.4744293151348302,
-1.2237089936124004,
-2.323305585450913
],
[
1.406748876176804,
-0.13665980523752452,
-1.1571407577145998
],
[
3.2031415715419995,
0.28157310037044886,
-1.8886194715409763
],
[
-1.8810134077168124,
0.6391565366220137,
1.7593337321717477
],
[
0.08696280760328864,
-0.8585832387694053,
-0.3903875135702855
],
[
-5.792230086210038,
-3.294648503593031,
-0.5450520947473363
],
[
0.1566957558037546,
0.7175891913470165,
0.4068268453590004
],
[
-0.11430821152300275,
-0.39794327503392485,
-0.5123338783543387
],
[
0.014595967096004572,
-0.21866392755978034,
-0.5604376788112668
],
[
2.219955916624629,
3.2456774210580908,
2.2824175718830437
],
[
1.4428625019052186,
-0.0006520573575324402,
-0.00908248146966755
],
[
0.13174188221415822,
-1.0523080365349156,
-3.5490700375882014
],
[
-1.6509234724202644,
0.614252531751903,
1.9996055590641548
],
[
-0.7080924525927867,
0.08716488432746541,
1.5617235106967446
],
[
1.5767751911606402,
1.2407467500349434,
2.1663882390762264
],
[
-0.12037051324830567,
-0.8630974419854572,
-1.2864178242630482
],
[
-4.351544462320629,
-1.7114207337719822,
-1.0802301830365073
],
[
1.5351239693641203,
1.5332766585379551,
1.8390933284761088
],
[
0.7018870493246118,
-0.3930999382692676,
-0.17855560058004363
],
[
-0.865204937435026,
1.7416194957283555,
-2.431130429799738
],
[
3.722470079855504,
0.5799341799249735,
0.1256206053075505
],
[
0.11469762117603007,
-0.22742954752224623,
-1.8046275386959172
],
[
-0.45741757717462744,
-0.1759359750634088,
-0.19215978725573774
],
[
1.0963876481498687,
-0.12486433533552416,
0.5422464372249679
],
[
-0.03835754464885414,
0.5471248989137847,
0.19518746899007716
],
[
-0.251828360581915,
-1.7634880133254247,
1.8876741340759433
]
] |
[] | null | null | null | null | null | null | 6.685934
| 2.041788
| null |
CO_3392097235776033402905115
|
3392097235776033402905115639236508798980473436100458867467674575035114239141771278064882365558249169051240992740952538129367150416494981350820802490671803
|
4386519252923632198805251593581551042350958201757904693448293873748420919784609824170279127098501937391053686908898276938133379066877363830106722111310465
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.83912,
0.107541,
-8.1855
],
[
-7.33316,
0.330059,
-6.95358
],
[
-8.32227,
1.12558,
-6.65687
],
[
-8.87715,
1.77988,
-7.66919
],
[
-8.37763,
1.78287,
-8.9817
],
[
-7.38268,
0.75432,
-9.20258
],
[
-9.86563,
2.79113,
-7.65596
],
[
-10.1426,
3.12533,
-8.99839
],
[
-9.17247,
2.66535,
-9.79383
],
[
-7.14802,
0.383993,
-10.5321
],
[
-6.90451,
-0.232383,
-6.04032
],
[
-10.6557,
2.55956,
-7.08785
],
[
-10.908,
3.80314,
-9.31165
],
[
-7.74291,
0.657302,
-11.267
],
[
-6.5182,
-0.357647,
-10.7325
],
[
-4.13515,
-0.72741,
-7.64693
],
[
-3.57689,
-0.204113,
-6.52035
],
[
-2.18693,
-0.169156,
-6.60927
],
[
-1.42677,
-0.846379,
-7.53603
],
[
-1.91826,
-1.36828,
-8.72129
],
[
-3.41608,
-1.39526,
-8.68138
],
[
-4.11614,
-2.06349,
-9.39295
],
[
-4.14555,
0.34075,
-5.52978
],
[
-1.2575,
-2.01915,
-9.83673
],
[
-5.15278,
-0.911741,
-7.90523
],
[
-1.63843,
0.114894,
-5.74612
],
[
-0.410878,
-1.14569,
-7.29794
],
[
-0.96358,
-1.31908,
-10.6618
],
[
-1.89723,
-2.81445,
-10.1531
],
[
-0.21681,
-2.35389,
-9.50027
],
[
1.76718,
1.14363,
-3.13993
],
[
2.35176,
0.768614,
-4.27541
],
[
3.52969,
1.16326,
-4.66727
],
[
4.11105,
2.06772,
-3.81652
],
[
3.66015,
2.56709,
-2.54191
],
[
2.34448,
2.06533,
-2.30885
],
[
5.29938,
2.6777,
-3.89002
],
[
5.58801,
3.4323,
-2.80892
],
[
4.54639,
3.45398,
-1.95487
],
[
1.77655,
2.57849,
-1.24398
],
[
1.85405,
-0.0347749,
-4.87506
],
[
6.00194,
2.60821,
-4.61279
],
[
6.49184,
4.00056,
-2.58974
],
[
2.18252,
3.25654,
-0.749478
],
[
0.747589,
2.43137,
-1.06222
],
[
-1.37335,
0.383705,
-1.6925
],
[
-1.8906,
0.168038,
-3.03638
],
[
-3.23534,
-0.0476338,
-2.95988
],
[
-3.93197,
0.338009,
-1.82607
],
[
-3.36918,
0.907189,
-0.667407
],
[
-1.86306,
1.03691,
-0.606648
],
[
-1.17092,
1.49248,
0.248404
],
[
-1.22202,
0.277012,
-4.04375
],
[
-4.22254,
1.49752,
0.397611
],
[
-0.500869,
0.674259,
-1.97732
],
[
-3.8458,
-0.0101139,
-3.75137
],
[
-5.00446,
0.308494,
-1.90109
],
[
-5.22671,
1.81093,
-0.0512282
],
[
-3.68949,
2.36805,
0.766051
],
[
-4.45548,
0.931366,
1.22899
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19797"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014103084870948412135992
|
10141030848709484121359925838901977814118641518562747710849274567055343301456014484941632765411049193649662935208849377389521193358508828278445892580459347
| 2025-04-16T21:37:22
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.189427
|
[
[
0.4905173976819503,
-0.32561888798435945,
2.538131356174452
],
[
0.7423631039054255,
-0.5626709301621473,
0.30266886963600953
],
[
0.5376585150322851,
-0.7594615700734295,
1.0557598192054027
],
[
1.6582650152106349,
-0.03779702024183506,
-1.4995177036513434
],
[
-1.723831540308332,
1.3922826111155664,
-1.1223367279239835
],
[
0.9113139891125267,
-1.8489369800615436,
-1.6139599102553992
],
[
-2.5076420547219445,
0.8816442692237408,
0.13083297059640178
],
[
0.4857386734321049,
2.278441083555359,
1.6294712502206412
],
[
-0.21327593765013161,
-0.9093799500785603,
-1.0195724745003578
],
[
-0.7120646045100811,
1.4460801184146423,
0.30370006802676563
],
[
-0.3018770410987847,
0.32811752765111163,
-1.0079118669614882
],
[
-0.3684543834584044,
0.06808164312393136,
0.24774909932798622
],
[
0.4625388778452875,
-1.04239066597285,
-0.29246572962923895
],
[
0.15788913594309892,
-0.6505005862024088,
1.047446920487659
],
[
0.6428988587886348,
-0.28898532665017734,
-0.3329582625695349
],
[
-2.7555372910800755,
0.6104278177878707,
-0.8314416461380242
],
[
1.7586442429197284,
0.3433201151965816,
1.6424067624141883
],
[
0.46924296830831924,
-0.2441082491644924,
-0.42702757952005277
],
[
-0.5893094991882817,
0.04111021123625599,
3.504821305968036
],
[
-1.8632081066552286,
0.8171011369780979,
-2.0138376579643293
],
[
2.9778043420329565,
-1.6211626879132874,
-0.9352162831825338
],
[
-1.4288385507037666,
0.6092526505721645,
-1.462575823538428
],
[
-0.1946762062050892,
0.02576877183009632,
-0.4235419728485231
],
[
-1.5262863649891796,
1.1081696751796597,
-1.2536042068414692
],
[
0.7393536350947244,
-0.4342481364605405,
-0.3113533987241813
],
[
0.5187214108588961,
0.04195065093395338,
0.16869503699408775
],
[
1.3270760080802444,
-0.33392311388132306,
0.06753265356854984
],
[
-0.1896130134336559,
-0.3714673213974177,
-0.0108114082921842
],
[
0.7592490859643166,
-0.3100802286336599,
1.0109126629514094
],
[
-0.24298511887346705,
-0.05339248656864441,
1.0028035755219984
],
[
0.8158392415545908,
-0.101534881078044,
-0.7693702678147151
],
[
-0.09777434598778455,
-0.22130783697459952,
-0.16656802769776363
],
[
-0.5688416421472018,
-1.4886289771619046,
-0.3396536802117865
],
[
-0.09198480447601635,
2.039717355172203,
2.677169682510924
],
[
1.3955305824977209,
-1.5759729552384791,
-1.7366369601901772
],
[
1.0550703299533832,
-0.9189547442198114,
-3.561658636950543
],
[
-1.9199803914818852,
-0.761252507564524,
0.23906977393228251
],
[
1.7652182410710582,
1.003874668888343,
-1.0811798569119306
],
[
-0.008793633173585697,
2.0945425917337235,
1.2985164092513137
],
[
-2.0782680435398304,
-2.0157023144320547,
-1.8991569487888205
],
[
-0.6876679596556073,
0.35390789480495044,
0.9201646027186379
],
[
-0.548096254841158,
0.1043791326528839,
0.6743898710412456
],
[
-0.6457652260564641,
-1.0227597361370513,
0.21287438604801212
],
[
1.7328599467404358,
2.8600664635324557,
3.763982536519541
],
[
-0.16551297904986223,
-0.09743957510567197,
-0.08575902007900818
],
[
1.3423314998324731,
-0.5075247992317629,
-0.330337769770822
],
[
-1.5976159794952656,
0.9150259564064176,
-1.1560132910131844
],
[
1.6395013674528485,
0.8419357592819677,
2.3915606849904463
],
[
-0.7031619539792893,
-1.6764866116696644,
-2.890399654210921
],
[
0.7567122858861318,
0.11845208529174343,
1.3912462090323423
],
[
-1.1858781493695227,
0.44985054104397393,
1.9629108543434726
],
[
0.14896480336035683,
-0.5496096620672887,
-1.2713574709783722
],
[
1.5049815807428182,
-0.73902840431547,
0.40004556679102565
],
[
-0.7352644000968985,
0.3772516592167178,
0.0949413690799588
],
[
0.9718242596954145,
-0.24392134987668085,
-0.880707604579488
],
[
-0.31014267294327674,
-0.26958682841128595,
-0.9193016570510161
],
[
-2.3137828282343427,
0.1656660543366313,
0.43517179187362315
],
[
0.21225471300327264,
0.9676396236690074,
-1.0251881259554847
],
[
0.7226541186826059,
-0.1972429275149653,
0.9037773078546036
],
[
-0.4268836106951028,
-0.10297890573793377,
0.6526644549870485
]
] |
[] | null | null | null | null | null | null | 5.034913
| 1.831878
| null |
CO_8955766790443754771440563
|
8955766790443754771440563354857150162250037598040173402476876473408302480348457744057237088086721979805183323778784415087848107534125704589778773568505461
|
420051558529655133044134425851804911591738328837051863442400052377200105950926837764240743812624877097724905988252757779790949129026027434117398361412017
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.96045,
-0.102576,
-8.06705
],
[
-7.37007,
0.236561,
-6.80156
],
[
-8.29562,
1.12954,
-6.4286
],
[
-8.88759,
1.64675,
-7.47803
],
[
-8.55019,
1.34883,
-8.81118
],
[
-7.55286,
0.478694,
-9.10621
],
[
-9.70325,
2.68571,
-7.59174
],
[
-10.0878,
2.81314,
-8.9464
],
[
-9.29725,
2.1168,
-9.69198
],
[
-7.19246,
0.0141887,
-10.3651
],
[
-6.85032,
-0.271451,
-5.93754
],
[
-10.0615,
3.21242,
-6.81168
],
[
-10.7474,
3.68946,
-9.17361
],
[
-7.37636,
0.617468,
-11.1964
],
[
-6.30881,
-0.469986,
-10.3142
],
[
-4.20854,
-1.13119,
-7.60541
],
[
-3.66393,
-1.44943,
-6.43653
],
[
-2.31301,
-1.70111,
-6.55471
],
[
-1.58476,
-1.84439,
-7.76711
],
[
-2.19831,
-1.88087,
-8.91567
],
[
-3.66589,
-1.35258,
-8.83817
],
[
-4.26642,
-1.16494,
-9.86648
],
[
-4.21872,
-1.38812,
-5.32309
],
[
-1.58961,
-2.27188,
-10.2489
],
[
-5.22217,
-0.780374,
-7.62396
],
[
-1.83558,
-1.56817,
-5.67264
],
[
-0.55285,
-1.96402,
-7.59074
],
[
-2.26511,
-3.00147,
-10.7025
],
[
-0.602455,
-2.68043,
-10.3654
],
[
-1.5984,
-1.4854,
-11.0625
],
[
2.27508,
1.16341,
-2.46134
],
[
3.13896,
0.891174,
-3.49649
],
[
4.13641,
1.64557,
-4.0401
],
[
4.18096,
2.81919,
-3.50302
],
[
3.30369,
3.26899,
-2.38671
],
[
2.37709,
2.36974,
-1.79944
],
[
5.11805,
3.87551,
-3.68001
],
[
4.63328,
4.88192,
-2.81859
],
[
3.62731,
4.522,
-2.08475
],
[
1.49757,
2.70535,
-0.864635
],
[
3.1084,
-0.0740436,
-4.05572
],
[
5.80154,
3.92667,
-4.45265
],
[
5.13821,
5.88822,
-2.84152
],
[
1.90372,
3.12052,
-0.137402
],
[
0.811972,
2.01223,
-0.544453
],
[
-1.03105,
0.780937,
-2.22369
],
[
-1.6216,
0.260172,
-3.37402
],
[
-3.0139,
0.258751,
-3.30998
],
[
-3.59186,
0.831653,
-2.19858
],
[
-3.02437,
1.31779,
-1.12378
],
[
-1.58868,
1.26872,
-1.07574
],
[
-0.949854,
1.63229,
-0.0576716
],
[
-1.11689,
0.0264781,
-4.465
],
[
-3.84476,
1.82115,
0.000160584
],
[
-0.0265998,
0.754197,
-2.11423
],
[
-3.54545,
-0.347223,
-3.91974
],
[
-4.61251,
0.818768,
-2.38577
],
[
-3.945,
1.09725,
0.882476
],
[
-4.85464,
2.05985,
-0.456592
],
[
-3.34487,
2.76315,
0.279395
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19434"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014299671709736365558785
|
10142996717097363655587853182625092238820492741731347318045033970818457920058219110702947536840921059688447032697664636612197675100929757993588832738605641
| 2025-04-16T20:22:20
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.091392
|
[
[
0.7645525158713591,
0.7169474026092879,
-1.2654556164375015
],
[
-1.358770831621188,
-0.8313202266471025,
0.7018003211168107
],
[
0.17602790696367807,
0.43068187255575574,
-0.6636312368635084
],
[
0.66520969024549,
0.47527057875050177,
0.2566664936541042
],
[
0.5352041067515116,
-2.002458917100814,
2.273666695715904
],
[
-0.7557582756003188,
0.44669363428001074,
-0.33689832504994277
],
[
-0.9577656172108422,
0.17367497068603188,
-0.917983388292438
],
[
-1.6030451653036197,
2.0252510901109653,
-1.2770034773062293
],
[
-0.34672202914758316,
0.5361320985749843,
-1.3619624296682717
],
[
1.262788724047615,
-2.6620703015327374,
2.522004245933821
],
[
-0.5057468709718387,
-0.3426948048183351,
0.6928803249444585
],
[
1.6553986479428058,
-0.05975963794436851,
0.14868727309539304
],
[
0.15216247238198657,
-1.349794462113765,
1.2621772901826167
],
[
0.9795690886520605,
0.8218104786617024,
-0.3210608870233681
],
[
-0.3396567156990595,
1.1827992979925805,
-1.4989496338902457
],
[
2.0481950374847693,
-0.5949338234641887,
-0.6335929220915676
],
[
-0.4692646503602696,
-0.47896520040283225,
2.3760276629732537
],
[
-0.6653267733260216,
0.06848362836708985,
-0.5703810678356728
],
[
0.5699083991031564,
2.6635056533718466,
-2.218867477616724
],
[
1.3953050891574377,
-1.2900430633491378,
1.3626475825099011
],
[
-4.057145560939502,
2.2909429547099,
-1.357821157745765
],
[
0.016131056374085573,
-0.6854867452294074,
0.27562874900775564
],
[
1.591731470595955,
0.11246653803034455,
-0.4165633876078006
],
[
-1.1706356668484643,
1.3973995753758366,
0.7604762901047033
],
[
-0.25606113076365195,
0.7598171557254142,
-0.020661868041931254
],
[
-0.6813237912549506,
-1.0055181684261756,
-0.14657457395335616
],
[
0.616811013882038,
-1.0316753958990132,
1.4517478067944498
],
[
0.20322023559662306,
-0.8901783248713776,
-0.3693220991774553
],
[
0.4281290277591278,
-0.5517865400830985,
-0.15011091662644951
],
[
0.055973084391768714,
-0.2791967474766964,
-0.42335203807343846
],
[
-0.02862252014369046,
0.11738142556643778,
-0.8349758206059223
],
[
-1.2964609507264255,
1.2761665501009478,
-1.0813359676859726
],
[
0.810449083439747,
-1.413231809709943,
0.4898886181753917
],
[
-1.6412142495569217,
-1.0981178758955021,
1.8938144911882675
],
[
-1.5871955853279527,
0.3822658505507434,
-2.0039159509918734
],
[
1.0646754789673647,
-1.1338238790472506,
1.0761192659867314
],
[
-0.7617642039905509,
-0.8047423673664289,
-0.8222007555968077
],
[
-1.0599444552318102,
2.3820899646985567,
-0.018653156021047976
],
[
3.237490278241659,
-0.4598893310969613,
1.0738383141215602
],
[
0.7977130461241428,
1.9417361624088132,
-0.25753290845003807
],
[
0.6445466947368574,
0.13565592623222575,
0.5751251008023978
],
[
0.4465938968410394,
0.6008009867219389,
-0.4232002637097864
],
[
0.11154505082245694,
-0.1961687986613476,
-0.160160114064373
],
[
-0.1743566543993492,
-0.7119518578399395,
-0.3158936204025734
],
[
-0.27816988549633037,
-1.2409202064505456,
0.9594177895694549
],
[
0.049773318457100896,
-1.6330444523820502,
0.43244028696892484
],
[
0.9359231180761134,
1.8583860183014829,
-0.5115489880737379
],
[
-1.0938161567885634,
-2.9667681775902555,
1.1061966084521828
],
[
2.001114629879895,
0.006831494200291655,
-1.100502901610035
],
[
1.4079110341613401,
1.6332916277742835,
0.7944477291004279
],
[
-0.8738430669320242,
1.400278951874836,
0.1389407571026957
],
[
1.366667434941486,
-1.1624398512112522,
-0.06324914738524925
],
[
-1.2186137114040807,
-0.0793788594721139,
0.06642947076531876
],
[
-2.054756026404929,
-2.1304393969426343,
0.2080119690776386
],
[
0.12045594053298984,
0.4590177126085594,
-0.3996630953946224
],
[
-0.7728133776644222,
1.085681050896812,
-0.6444079296043755
],
[
0.12997002492878001,
0.4006504960404389,
0.37478944539724207
],
[
-0.6950398573187081,
-0.2178430450729421,
0.1571116175601613
],
[
0.36245149055544534,
-0.020541359197191505,
-0.29654585816524576
],
[
0.10024393170492334,
1.543063936788319,
-0.546999143012473
]
] |
[] | null | null | null | null | null | null | 4.853095
| 1.731232
| null |
CO_1164369813381143201940990
|
11643698133811432019409902288881462303061745888240402164740633116985754171163778098875168372305508571700013227909212556563231576966814317366398817246384466
|
12875484851269871222503964294516025339087890059317792642711977984378452874628994847315291925459210645637260185899372517934070685776450021701143496681840675
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.14882,
-3.08647,
-4.76949
],
[
0.201485,
-3.29028,
-4.61831
],
[
0.708781,
-4.23547,
-3.80298
],
[
-0.254271,
-4.9959,
-3.26338
],
[
-1.65432,
-4.92536,
-3.46532
],
[
-2.12362,
-3.88328,
-4.27675
],
[
-0.0297768,
-5.98175,
-2.30549
],
[
-1.22768,
-6.52937,
-2.01526
],
[
-2.23719,
-5.9117,
-2.60252
],
[
-3.4525,
-3.61698,
-4.5713
],
[
0.881846,
-2.65422,
-5.23965
],
[
0.788195,
-6.32261,
-1.88036
],
[
-1.41824,
-7.33945,
-1.39072
],
[
-4.18403,
-4.28321,
-4.24254
],
[
-3.68587,
-2.84466,
-5.13113
],
[
-1.53622,
-1.17087,
-6.82056
],
[
-0.590247,
-0.203127,
-7.24661
],
[
-1.08942,
0.901056,
-7.87382
],
[
-2.46898,
0.957373,
-8.13069
],
[
-3.39469,
0.0560389,
-7.79497
],
[
-2.82236,
-1.20469,
-7.0927
],
[
-3.61467,
-2.09012,
-6.77346
],
[
0.523931,
-0.30923,
-6.78318
],
[
-4.78772,
0.544914,
-7.72351
],
[
-1.18432,
-2.01138,
-6.26535
],
[
-0.480345,
1.74799,
-7.89989
],
[
-2.78807,
1.84237,
-8.80954
],
[
-4.94602,
1.12271,
-6.7581
],
[
-5.67723,
-0.0842432,
-7.82618
],
[
-4.91915,
1.40363,
-8.40235
],
[
-3.43515,
5.35855,
-5.1894
],
[
-2.18709,
5.85372,
-5.37495
],
[
-1.85272,
7.07943,
-5.91957
],
[
-2.88807,
7.73328,
-6.40701
],
[
-4.22319,
7.25456,
-6.30855
],
[
-4.50614,
6.03477,
-5.74603
],
[
-3.01208,
8.95957,
-6.97867
],
[
-4.3347,
9.00561,
-7.42158
],
[
-5.18288,
8.06556,
-7.06424
],
[
-5.7796,
5.49502,
-5.73705
],
[
-1.40836,
5.12168,
-5.2229
],
[
-2.38287,
9.71713,
-6.81126
],
[
-4.66872,
9.93011,
-7.90341
],
[
-6.43939,
6.26121,
-5.54621
],
[
-5.8406,
4.70533,
-5.1449
],
[
-2.94206,
2.50623,
-4.3206
],
[
-1.65693,
1.92076,
-4.19694
],
[
-1.67322,
0.58936,
-3.95869
],
[
-2.8696,
-0.123109,
-3.64252
],
[
-4.09503,
0.40958,
-3.75308
],
[
-4.1768,
1.8401,
-4.10312
],
[
-5.2404,
2.51629,
-4.13911
],
[
-0.582609,
2.53372,
-4.32779
],
[
-5.22533,
-0.223459,
-3.12497
],
[
-3.05055,
3.52078,
-4.40022
],
[
-0.797922,
0.0650288,
-3.72083
],
[
-2.72989,
-1.20056,
-3.47837
],
[
-5.98213,
-0.262701,
-3.91484
],
[
-5.68467,
0.345777,
-2.28984
],
[
-5.06719,
-1.31109,
-2.76593
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8363"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014216636583914418142656
|
10142166365839144181426565425674652634264444601892903413927424873167758180928765148078734606027529383273429531200522353992868543961686078024199192181306856
| 2025-04-16T21:44:51
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.673172
|
[
[
-0.6311688686835244,
1.3115559952942222,
-0.5236692551139538
],
[
-0.28834570611764354,
-1.2533353493972856,
1.4869334406993913
],
[
-0.8716575160954342,
2.1530971412306945,
-2.5965774954116716
],
[
0.3012140039501446,
-1.6965251640821284,
1.2112765050241003
],
[
0.9386116925179502,
1.0934518983157984,
-3.490229285005486
],
[
-0.5821414128135137,
-1.2270133383296256,
1.8187468909259503
],
[
-1.9467750712820622,
1.0939115578171446,
-0.9876825124918615
],
[
-0.5538376621975966,
-1.2337781385381181,
0.8050068884002226
],
[
0.45588248789654645,
-0.09331521518368656,
1.6726532248848518
],
[
1.711620208649925,
-0.0735017224704665,
1.388657372029477
],
[
-0.21900346849332197,
-1.2024302278283792,
0.778732577846853
],
[
1.09139210338052,
-0.2909028873246616,
0.9050695581508414
],
[
0.2824260722941736,
0.2742298230159224,
-0.5054129673718041
],
[
1.487345399686447,
1.1827559338886802,
-1.6111412435018604
],
[
-1.023180367944887,
-0.34575847875891197,
-0.4005004562409429
],
[
-1.7612721076161044,
0.9079315890082805,
-0.8011474831530697
],
[
0.4219574484919954,
2.824789765009323,
-2.2543002869138986
],
[
-2.868917077138567,
-1.601167499604724,
1.1915241556973801
],
[
-0.5868464180867281,
-1.2267227988334917,
-0.3797828219613954
],
[
0.5600127105930409,
0.32275859169107635,
-0.05244845002672849
],
[
-0.7724838104747775,
0.4378343478531196,
0.32423557306993056
],
[
-0.1338372357146349,
-1.1640486594659643,
0.073099303586269
],
[
1.4096325890861938,
-1.410673327579808,
1.0700656370822086
],
[
0.5446661542226211,
-1.3276007137374415,
-1.3338061170056164
],
[
-0.07670025877417426,
-1.6245711064798742,
0.4591217864579208
],
[
2.1078206803480852,
1.8492535380200177,
-0.6125483224686097
],
[
-0.020182781422037503,
0.9691833857678684,
-0.5001832564413925
],
[
-0.3306903199355338,
0.6141527943129316,
1.3244177885111381
],
[
0.5596354428891058,
0.5593232213410216,
0.17291870071400553
],
[
0.8968910881551895,
-0.24879070510367848,
0.6440610167731707
],
[
-1.1787490906882654,
1.128719924018151,
0.7437507552302445
],
[
-2.093640618372591,
1.4631915938138162,
-0.6702269170667887
],
[
-0.39598408481969605,
0.7868373288658739,
1.106305018711934
],
[
-0.1305641131522181,
-2.1704991561260023,
-1.534512535499122
],
[
-0.6880669094114928,
-0.9619502532372495,
1.3237066172071683
],
[
2.111901242525131,
-1.8169993175387567,
0.13149600774504186
],
[
1.364173998967202,
2.4848889094053037,
0.047689239623638385
],
[
-1.2827925851769586,
-0.4664112923236105,
-1.6243282674980308
],
[
-0.16008249231839095,
0.4578338725720732,
0.887069118621705
],
[
-0.7926394459677734,
-1.3257750849632266,
0.3866091991974268
],
[
1.1468157645758685,
-0.34088955717295344,
0.04652317886975144
],
[
0.38874141218621894,
0.6881232827465635,
-0.17227084100173068
],
[
1.2500830416047413,
-1.2802861399715042,
0.03126222324043127
],
[
0.16363141058161548,
0.7215396612123606,
-0.18966461671729762
],
[
0.46529249844297527,
0.4109841619999503,
-0.4353582575203957
],
[
-2.662772800015927,
1.4110592681045233,
0.27993046811469446
],
[
-0.3458009755807345,
0.23711622105156074,
-0.5733558453632536
],
[
0.8492382743788276,
-2.2948110327778335,
1.119739218100338
],
[
0.26366762822885503,
1.3834189882782852,
-1.3436714506430014
],
[
0.12529667545141304,
0.24683498401776172,
0.7478356538176804
],
[
1.157518025418535,
0.5503988887582795,
0.2992136178372103
],
[
0.2711713527678136,
-1.278360773758318,
0.19866180099459269
],
[
1.7767704383501763,
1.4038348083946843,
0.21316839467245813
],
[
0.38588805414955996,
-2.856163694181402,
-1.5168937000843112
],
[
0.6814885748497729,
-1.0489473184826195,
-0.2656502350591901
],
[
-1.2394891910218264,
0.10519351052413704,
-0.29131484631171717
],
[
-0.7906100059052256,
0.4527342539533635,
0.5875142252867972
],
[
-0.24936744768555633,
0.618922845741997,
-0.05483390938230013
],
[
-0.05453469706538604,
0.36069827983474434,
0.5050226904366988
],
[
-0.4386539294168408,
1.3546729238025819,
0.7395054094583765
]
] |
[] | null | null | null | null | null | null | 3.77602
| 1.78132
| null |
CO_6697101260464844682907678
|
6697101260464844682907678631115099183142265456614604338419013308486739536170422789494439099038312080731590604606652546433326012823862673241882137185593649
|
2971037661001369883215963512951634178705827468993418986126505808681433555823783075097189811744991092575458934987078283582581247287610780883874939605619350
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.30403,
-3.36106,
-5.36043
],
[
-0.0676214,
-3.15081,
-4.83754
],
[
0.361839,
-3.7801,
-3.64174
],
[
-0.705517,
-4.32834,
-3.07323
],
[
-2.08651,
-4.39994,
-3.39183
],
[
-2.3715,
-3.88568,
-4.71668
],
[
-0.614181,
-5.19616,
-1.97318
],
[
-1.90294,
-5.59256,
-1.70848
],
[
-2.81233,
-5.20778,
-2.60468
],
[
-3.68911,
-3.97477,
-5.22803
],
[
0.550543,
-2.39274,
-5.41869
],
[
0.19863,
-5.31608,
-1.43209
],
[
-2.15546,
-6.22377,
-0.836242
],
[
-4.40019,
-4.3551,
-4.50537
],
[
-3.82615,
-3.12219,
-5.79422
],
[
-1.80704,
-1.0626,
-6.79588
],
[
-0.803438,
-0.19618,
-6.81648
],
[
-1.16606,
1.09388,
-7.28491
],
[
-2.45031,
1.48966,
-7.58907
],
[
-3.48308,
0.586364,
-7.71182
],
[
-3.12014,
-0.767897,
-7.23713
],
[
-4.00936,
-1.59937,
-7.06902
],
[
0.387071,
-0.353125,
-6.67339
],
[
-4.93805,
0.837016,
-8.18218
],
[
-1.60998,
-1.96391,
-6.38712
],
[
-0.392931,
1.53825,
-7.6426
],
[
-2.62143,
2.53811,
-7.64553
],
[
-5.64187,
1.20915,
-7.47835
],
[
-5.38329,
-0.164423,
-8.4435
],
[
-5.12206,
1.45516,
-9.10508
],
[
-3.05532,
4.88467,
-5.55293
],
[
-1.99409,
5.16368,
-6.33833
],
[
-1.69247,
6.35595,
-6.89981
],
[
-2.52283,
7.35254,
-6.40221
],
[
-3.70211,
7.19125,
-5.68981
],
[
-3.98769,
5.90076,
-5.22405
],
[
-2.61092,
8.63648,
-6.7722
],
[
-3.60937,
9.29827,
-6.02367
],
[
-4.3608,
8.36662,
-5.47021
],
[
-4.95357,
5.55893,
-4.35908
],
[
-1.60121,
4.2691,
-6.78196
],
[
-1.9277,
9.0138,
-7.40245
],
[
-4.03214,
10.3483,
-6.16151
],
[
-5.82102,
6.06043,
-4.24113
],
[
-5.09144,
4.55341,
-4.14945
],
[
-2.74888,
2.08035,
-4.60095
],
[
-1.58861,
1.50545,
-4.21369
],
[
-1.68604,
0.185784,
-3.92623
],
[
-2.83834,
-0.584867,
-3.91288
],
[
-4.03357,
0.031627,
-4.25669
],
[
-4.06069,
1.49568,
-4.52797
],
[
-5.02018,
2.26962,
-4.70379
],
[
-0.505725,
2.03003,
-4.22463
],
[
-5.29715,
-0.723554,
-4.33305
],
[
-2.86616,
3.148,
-4.72141
],
[
-0.737654,
-0.193746,
-3.6873
],
[
-2.58675,
-1.66048,
-3.93725
],
[
-5.75744,
-0.630261,
-5.32338
],
[
-6.06867,
-0.620962,
-3.58147
],
[
-5.01432,
-1.8434,
-4.43568
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8754"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014339381377623727989986
|
10143393813776237279899865860198092552638758504385696185429755750990367766403467117810096534991400463271032447401266998002163173828522020877402844082926893
| 2025-04-16T21:12:08
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.087595
|
[
[
0.6462986045344413,
1.3111527091279467,
0.709432403403315
],
[
-1.2923500336766494,
0.2884211596584306,
-0.47823668345730225
],
[
0.3999826888403698,
-0.6288402163040625,
1.4048321827843981
],
[
0.8925329957131799,
0.01335440943722669,
-0.353582664025696
],
[
0.6082856310551814,
-0.9807919563820572,
0.9677913980326593
],
[
0.916517681580598,
0.23442677932764597,
1.6564220407948598
],
[
-1.4382225427878552,
-1.1011316811165937,
-1.8275888317112814
],
[
0.6588004756889825,
0.484498460060548,
1.8352599416912962
],
[
-0.7130142783855039,
1.8468381574327548,
-0.7309930358626899
],
[
-0.5273161762519937,
-1.9030900730126041,
-2.6309955846775717
],
[
0.475582800298586,
0.4588399197825669,
-0.3879790712396466
],
[
-0.7682861652172001,
-0.0645249193220047,
-0.7116309634710751
],
[
-0.13775865163036555,
-1.6115185112057957,
-0.8767441254829739
],
[
0.05049533078704578,
0.578147578844269,
0.021721860197677353
],
[
-0.006101936516268075,
1.0965134040511804,
1.8989791559628282
],
[
0.9720150617525771,
0.49046536075726954,
3.1144229513717754
],
[
-0.2364249972353853,
0.1293655293204057,
-2.7607496563689273
],
[
-0.6235844869113106,
0.23596967414442904,
-0.1305710514088422
],
[
0.36796003267393773,
-1.8048617048569804,
0.3005730824944938
],
[
0.5204342929629696,
-1.3381815550891865,
-0.04158470126113628
],
[
-2.2788833974151452,
2.0087900762703,
-0.23358248022470143
],
[
1.2738032064383658,
-1.152982140150533,
0.12214583966199595
],
[
0.4530638211430079,
0.6305791168704763,
2.0222372848898744
],
[
-1.4867729935149592,
-0.24311044113373975,
0.5979606379164502
],
[
-0.019404699305749156,
-1.042173845453347,
-2.1169358149879898
],
[
-0.3211801383090947,
0.565355168193594,
-1.2916128439103394
],
[
0.02488076171041997,
1.1688750842301001,
0.18682556883492576
],
[
0.5522808908675652,
-0.0007066874556264075,
0.10750525090307768
],
[
0.32485784796090406,
-0.40954404010941153,
0.07268430911194032
],
[
0.6320795148654369,
0.7915856982429889,
-0.48089490302640864
],
[
0.9931637352248965,
0.2692637658372265,
-1.5855304037381701
],
[
0.11294787958364112,
2.351808810944773,
-0.9047313181404167
],
[
0.13584542736627137,
-1.071418597123907,
-0.2188000908460282
],
[
-0.584942733925492,
-0.15697502063287444,
-0.38851808705113094
],
[
2.5977483262169874,
1.485237904236878,
0.9528914919324155
],
[
0.5395838812454715,
-0.9508056785347971,
0.8441473285808979
],
[
-0.7469423532773283,
-0.36612269559166954,
0.6481198968982663
],
[
1.7288140758465103,
0.48495378315150417,
1.8090897049872885
],
[
-2.3843362252806077,
0.09504804477555426,
-0.20803278384751087
],
[
-1.1859518683461538,
-0.8449669101446191,
-0.5954325106590456
],
[
-0.6962150245344142,
-0.7644874697155082,
0.7397569212609999
],
[
0.18236513710771077,
0.041459205544447965,
-0.6045649909405104
],
[
-0.245469882026971,
-0.2898734234980615,
-0.8583664182499025
],
[
-0.3654809068539408,
-0.31758395317261856,
-0.9706621017108787
],
[
-0.017906209331360255,
-0.0561764620390625,
1.5795244753479378
],
[
0.9007591662231224,
1.5675126185674737,
3.033527215545219
],
[
-0.7248526787503659,
-1.5666193180271213,
-0.35866883977219666
],
[
-0.9451379901549896,
-1.4016362483269242,
-1.692102025484268
],
[
1.4395755028295534,
1.8674881437102173,
2.0345787088599834
],
[
-2.1467182815469172,
-0.5678182492951478,
1.773678577742064
],
[
-1.4555725207584822,
-0.10612887424527284,
0.9626657609516093
],
[
0.8316888215302576,
-0.5784858188546936,
-2.98246164679188
],
[
1.824345196739517,
1.9657902308424722,
-0.1532392030818383
],
[
0.7443491798640727,
1.1761255624022795,
-2.181140707223208
],
[
-0.10716267448226298,
-0.6747151018205001,
-1.5567669936209068
],
[
-0.5169261369574115,
-0.1270702673009473,
1.1318204574470434
],
[
-0.5755934331245242,
-0.999711714913886,
-2.085856761722434
],
[
0.6348071170007841,
0.5104692218866133,
1.5950097968508397
],
[
0.1583474945213282,
-0.9231437166566087,
0.3214771824208138
],
[
-0.0457092346395373,
-0.10315236215353613,
-0.04652187794663442
]
] |
[] | null | null | null | null | null | null | 3.531395
| 1.785151
| null |
CO_1203860205610107456067661
|
12038602056101074560676614355548551111466797842346053290894602026262513722435907800881127251643730703162497163808845975531892196819050809649893247281356088
|
7550513416602054226902132826102040190428594937593710788058163650977244383456456348248346452097583795794510097717901262614852461924889787475887992109063994
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.990609,
-1.63832,
-4.37865
],
[
-0.300433,
-1.77233,
-3.18404
],
[
0.313548,
-0.819537,
-2.49931
],
[
0.316835,
0.406694,
-3.00793
],
[
-0.215862,
0.673201,
-4.28405
],
[
-0.954547,
-0.392,
-4.96012
],
[
1.01759,
1.58684,
-2.56192
],
[
0.826572,
2.4702,
-3.67978
],
[
0.179414,
1.90847,
-4.67075
],
[
-1.63525,
-0.0670687,
-6.06013
],
[
-0.445977,
-2.7613,
-2.69462
],
[
1.69168,
1.65618,
-1.77681
],
[
1.06511,
3.57492,
-3.49105
],
[
-1.34502,
0.791739,
-6.49813
],
[
-1.86641,
-0.831487,
-6.79733
],
[
-2.15095,
-3.94838,
-5.37938
],
[
-1.83511,
-5.1893,
-4.79279
],
[
-2.10581,
-6.26451,
-5.6443
],
[
-2.6941,
-6.07944,
-6.90562
],
[
-2.92717,
-4.85245,
-7.46336
],
[
-2.61854,
-3.70813,
-6.64046
],
[
-3.03403,
-2.5491,
-6.96034
],
[
-1.29659,
-5.42415,
-3.74596
],
[
-3.55338,
-4.66373,
-8.80951
],
[
-1.94876,
-3.07797,
-4.6776
],
[
-1.97098,
-7.14417,
-5.09488
],
[
-2.90639,
-7.07346,
-7.39523
],
[
-4.61923,
-4.33103,
-8.70317
],
[
-3.62489,
-5.56109,
-9.42219
],
[
-3.07996,
-3.8975,
-9.3778
],
[
-4.5438,
3.3253,
-5.97935
],
[
-5.45739,
2.35142,
-5.72549
],
[
-6.27489,
1.81327,
-6.61612
],
[
-5.81646,
1.99538,
-7.87033
],
[
-4.7524,
2.75446,
-8.31221
],
[
-4.15718,
3.60955,
-7.28434
],
[
-6.21641,
1.33199,
-9.01787
],
[
-5.32309,
1.614,
-10.0257
],
[
-4.31123,
2.41686,
-9.59495
],
[
-3.17154,
4.56012,
-7.50003
],
[
-5.54643,
2.26402,
-4.66339
],
[
-6.94738,
0.625567,
-8.92602
],
[
-5.25251,
1.02455,
-10.9062
],
[
-2.66141,
4.56308,
-8.36209
],
[
-2.54837,
4.93216,
-6.81237
],
[
-3.34541,
4.70006,
-3.77466
],
[
-4.02752,
4.64284,
-2.54188
],
[
-3.45135,
5.45421,
-1.52226
],
[
-2.25734,
6.05483,
-1.66044
],
[
-1.54818,
6.12335,
-2.82439
],
[
-2.06336,
5.34663,
-3.92377
],
[
-1.40657,
5.27909,
-4.9238
],
[
-5.00003,
3.86347,
-2.34734
],
[
-0.453355,
7.06138,
-2.92964
],
[
-3.80372,
4.14028,
-4.4805
],
[
-3.82528,
5.27035,
-0.625886
],
[
-1.90719,
6.60275,
-0.66536
],
[
-0.146785,
7.34511,
-1.96729
],
[
-0.752529,
8.02659,
-3.45572
],
[
0.418561,
6.68673,
-3.48178
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_2470"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014333532682222364466772
|
1014333532682222364466772555246415262141603438804440229488937645401072053547778318634268848107178645837050993589306231449415483917448558695937864428678849
| 2025-04-16T16:26:41
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.902119
|
[
[
0.20558921659271245,
-0.8508254005815893,
-0.3225222573248181
],
[
-0.6492386907789016,
-0.9028102883376204,
0.6096255818657097
],
[
0.07984892635839634,
-0.005986718092204199,
-1.059285320852521
],
[
-0.34230019147283963,
1.520093970952175,
-0.7226150909890954
],
[
-1.28653490734358,
-0.671124554017531,
-0.6458302722123149
],
[
-0.16773278752853357,
-0.18723492597574737,
-0.9416775346637221
],
[
0.19790336281737134,
-0.43656811601922224,
-1.5392262135931165
],
[
-0.5552860232678763,
-3.262953680052088,
2.573672575731378
],
[
1.9870950150888336,
3.2374339049065877,
-1.6337122595821192
],
[
2.0424926578218416,
2.808333087579048,
3.04166665784736
],
[
0.8271269177999152,
0.8713929950616406,
2.1930441537439207
],
[
-0.17682624011648795,
-0.6891206571362771,
1.2916605444246299
],
[
-0.007565171474185791,
1.6128541256059339,
0.33980155180608745
],
[
-1.274705179799498,
-1.3327610421016123,
-3.236783443348079
],
[
-0.8914532295260551,
-1.3976250687161194,
0.16403079397853995
],
[
-0.24126096210237943,
0.7818938210212063,
-0.015791515440543927
],
[
-0.1741853661889419,
-1.0213850940434026,
-2.890651166013544
],
[
-0.12660453682505496,
0.871275911981109,
0.05604680336839972
],
[
-1.7832793903456552,
0.34828617237527754,
-1.928956760989308
],
[
1.4266573362775667,
-0.7203384755343142,
0.6487096487113143
],
[
0.24564550664776844,
-2.125665009103179,
1.0747186054307423
],
[
0.34390379603508364,
0.6549237248002693,
0.6783360044961997
],
[
-0.4354796770113174,
-0.1102410922181661,
0.9564950489665549
],
[
0.41551657813964027,
-0.4395992668818737,
-0.13968878789498093
],
[
1.2632440471385713,
1.214333674349092,
0.13112047460526272
],
[
0.3237763472096233,
-0.6002892902959119,
1.383557753410767
],
[
0.06921387987677584,
-0.019630539558863444,
-0.1288226107395703
],
[
0.21036143622697273,
0.8080250300317039,
1.237507451473569
],
[
-0.8794847368494914,
-0.585163890855385,
-0.47964601683407154
],
[
-0.500144228747882,
0.6308870020081705,
-0.6323353630784504
],
[
0.2306129063895888,
0.5512965257090218,
-0.0975449498781504
],
[
0.5858316980554542,
-1.0871684396606025,
0.9592573423850226
],
[
0.09558142325353156,
-0.10282886593843771,
-0.7365826688554765
],
[
-0.2768785024821707,
0.7119301757879892,
0.22385894720707136
],
[
1.3987308533655844,
-0.9587499823693858,
2.358499892176634
],
[
-0.7527531432000076,
1.555765282820803,
-1.0198543411757115
],
[
-1.0948959229756883,
1.2555902828001164,
1.8887061997487775
],
[
-0.3449454018107758,
-0.4107356856845999,
-2.9665643663019226
],
[
2.5851380448026946,
-0.974560534651542,
1.8455589163676873
],
[
0.563746359938882,
-2.641285886533183,
-1.075360394168471
],
[
-0.38606194420620127,
0.9921229967312823,
0.33607700892206555
],
[
-0.9050261940469407,
-0.2751651867370583,
-1.6098836844887432
],
[
-0.3235742704854465,
-0.024954350594739275,
-0.5618209937256957
],
[
-1.4491849882539247,
1.4020785621867105,
0.5224247053320068
],
[
0.04581591033513276,
0.3967923917164031,
-0.4476086168723133
],
[
1.0123783696632493,
2.8109566158650336,
1.7437443368194845
],
[
-0.16101178506498065,
0.7226974827865066,
1.3153026538712336
],
[
-0.3918350073584873,
-2.9162186416733338,
0.8094430362292532
],
[
0.04492824712828762,
-0.5118568732114321,
-2.631130013399664
],
[
-0.508322698743534,
1.6003088903474925,
-0.17694028770974654
],
[
-0.3925539842011591,
-5.796262947872793,
0.11229308161474216
],
[
0.16501515913708342,
2.9989400062741054,
-0.038207027844215175
],
[
-0.18664690872685533,
-0.15273357763035741,
-0.7115615809048341
],
[
1.135753581670827,
-0.26016467591576503,
-0.8257219208335358
],
[
-0.44906565076337324,
-0.3760834302576358,
-0.575723525436226
],
[
0.3771458508032004,
1.7439785029805477,
0.5626709301621473
],
[
0.01476439327555448,
-0.415791072917331,
0.6870174980970984
],
[
0.323464559302578,
-0.10188179390924874,
0.1078721112220767
],
[
0.01835823675042004,
-0.8606907342189742,
0.298974681624718
],
[
-1.1208059750562926,
1.1243054582410703,
-0.3596571077000911
]
] |
[] | null | null | null | null | null | null | 5.810626
| 1.848982
| null |
CO_8771891607674517578777676
|
8771891607674517578777676120289043176176592292917674011174376024340358337089694504458987220949629161838568071047874365771104311524379602009991833565626808
|
11898472251859561769430131128591947660135914757910098423786295548743941278311290002957930034177517134119480674470221141850802175225939629964180537144464462
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.35252,
-3.1964,
-6.75813
],
[
-5.33143,
-4.04808,
-5.74527
],
[
-5.80944,
-5.29973,
-5.54513
],
[
-6.2233,
-5.80557,
-6.73084
],
[
-6.10204,
-5.09184,
-7.96628
],
[
-5.71042,
-3.72637,
-7.94755
],
[
-6.89554,
-6.94297,
-7.06761
],
[
-7.12359,
-6.91881,
-8.4913
],
[
-6.71233,
-5.8578,
-9.00192
],
[
-5.60392,
-2.86443,
-8.96857
],
[
-4.84022,
-3.64681,
-4.92961
],
[
-7.49832,
-7.51807,
-6.53545
],
[
-7.42559,
-7.91477,
-8.96009
],
[
-5.82052,
-2.8344,
-9.89102
],
[
-5.1144,
-1.92142,
-8.75307
],
[
-3.89323,
-0.718516,
-6.33787
],
[
-3.10239,
-0.664825,
-5.124
],
[
-1.95148,
0.0858781,
-5.32584
],
[
-1.72539,
0.918316,
-6.35697
],
[
-2.59592,
1.07122,
-7.4438
],
[
-3.7247,
0.145511,
-7.53945
],
[
-4.38585,
-0.152449,
-8.55615
],
[
-3.25406,
-1.41332,
-4.18597
],
[
-2.07874,
1.87031,
-8.61656
],
[
-4.62753,
-1.54849,
-6.42795
],
[
-1.21074,
0.198992,
-4.66374
],
[
-0.792315,
1.46908,
-6.28583
],
[
-2.20677,
1.3154,
-9.61235
],
[
-1.01055,
2.18676,
-8.40669
],
[
-2.60377,
2.81167,
-8.60082
],
[
-0.198433,
4.79812,
-4.58011
],
[
-0.328916,
4.29476,
-5.83153
],
[
-1.12823,
4.7223,
-6.7747
],
[
-1.89428,
5.72874,
-6.3635
],
[
-1.93623,
6.40591,
-5.1443
],
[
-0.8814,
5.91193,
-4.20434
],
[
-2.87551,
6.28827,
-7.1052
],
[
-3.59047,
7.15368,
-6.211
],
[
-3.05401,
7.28783,
-5.07033
],
[
-0.417433,
6.62821,
-3.10728
],
[
0.264908,
3.36,
-6.05817
],
[
-3.06328,
5.91463,
-7.99094
],
[
-4.47075,
7.71319,
-6.47649
],
[
-1.05128,
7.22855,
-2.67118
],
[
0.0345597,
6.0044,
-2.4017
],
[
0.58143,
2.9539,
-2.58529
],
[
0.564967,
1.61046,
-2.78044
],
[
0.450302,
0.978191,
-1.5583
],
[
0.568528,
1.50708,
-0.253442
],
[
0.836402,
2.80556,
-0.0627914
],
[
0.709721,
3.71824,
-1.27745
],
[
0.517334,
4.8811,
-1.2036
],
[
0.572059,
1.00123,
-3.83981
],
[
1.03388,
3.36416,
1.33044
],
[
0.611173,
3.66115,
-3.34948
],
[
0.272232,
-0.0647471,
-1.69926
],
[
0.424254,
0.774624,
0.507786
],
[
2.071,
3.70527,
1.41362
],
[
0.860337,
2.64442,
2.10906
],
[
0.491181,
4.21561,
1.6549
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11917"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014381245131534435931985
|
1014381245131534435931985004761311325455039235299492395710702181081265750780907534857362242001377642856487093137557673954326179302812143800036559321453489
| 2025-04-16T18:31:03
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.167941
|
[
[
1.2272865321841993,
-0.6801833153223649,
0.4249174822242499
],
[
-1.3790305409635453,
1.325207015202129,
-0.5359412965178216
],
[
2.208538148067603,
1.4476889266693544,
-1.8093498896106919
],
[
-1.7449151676248007,
-0.7674318923703584,
2.17619286296815
],
[
-0.6338964708188717,
1.3033384976050597,
-2.569587677143942
],
[
0.26741081767755415,
-1.1281345086154928,
1.4975489733342566
],
[
-0.5973058399475512,
-1.46856874269749,
0.4626169332323086
],
[
0.8152451533311527,
0.17410210710945273,
3.0993192339831985
],
[
-0.7118304383490178,
-0.6367411560347507,
-0.2520274018188187
],
[
-0.5011416031375956,
-0.3445052561561849,
0.611329791149003
],
[
0.5931949228977749,
0.3792446734319891,
-1.2223256786979713
],
[
-0.7445616639731857,
-0.6842942323721412,
-0.23512233955421147
],
[
0.06959071393967199,
0.47540067106220346,
-1.0505691359685017
],
[
1.2213456499498179,
0.5471162260930046,
-0.9342145723824302
],
[
-0.3214594031382146,
-0.20811691020907805,
0.07312055199718027
],
[
3.3966582216087864,
3.2534872961705874,
-0.788593575073848
],
[
-1.7305139487194134,
-1.6228061874511202,
0.9747947008126051
],
[
-0.22301638266828286,
0.1300662932394393,
-0.8011301375115094
],
[
0.910307941902033,
-1.0956721404355088,
-0.7171512138976207
],
[
0.05229624202203741,
-0.8146423922869344,
1.141971994170172
],
[
-2.0783894630307524,
-0.8556778438080656,
0.3751710495115674
],
[
-0.41620433282750363,
0.7379789930010756,
-0.6398416894636431
],
[
-1.004464420701391,
-0.06285540132183187,
-0.7718290125058787
],
[
0.858119242857669,
-0.7045496053041082,
-1.8710223181781154
],
[
0.44384027624335176,
-2.026643077846175,
0.7514218652102593
],
[
1.4082189192990344,
1.8088989029301257,
0.4222614308603385
],
[
0.09497172395268921,
0.9030574637298538,
0.40531343813286974
],
[
-1.32236232998625,
-0.6160217871910472,
0.9036298699013416
],
[
0.15630114245825918,
0.1813517179995539,
0.7713043068486815
],
[
-0.2777752721508349,
0.7104904875384895,
-0.05920371013236291
],
[
0.5329621825798508,
-0.7362010647411512,
-0.7332956697798114
],
[
-1.0598100265097183,
0.5362318360139556,
0.8037103016935947
],
[
-0.19590818039690505,
0.6037193909144488,
-0.41193166767017825
],
[
0.7305680676444642,
-0.43193899792783397,
0.019153274231333516
],
[
-3.6910484501691334,
-0.7479830917709424,
2.14695244770798
],
[
2.0327877713688887,
-1.187287482746292,
-1.0752823387814499
],
[
0.05473980927683584,
3.4231710347336093,
-0.8138488291855536
],
[
-0.051458013893638944,
-4.975250368722861,
1.3016386247321563
],
[
3.0187270468839467,
2.1695971827648703,
-2.432184177524522
],
[
-1.8368210494317176,
0.61184148757503,
0.9781120547610007
],
[
-0.42730207429774353,
-0.04954132050123272,
0.7639714368790911
],
[
0.06438398598432778,
0.16966422471626602,
0.032415751768290944
],
[
-0.3052182453043254,
1.1930332265131207,
-0.16037433273764193
],
[
1.178510588116812,
0.0452851337033895,
-0.32913398224654156
],
[
-0.28676465088942793,
-1.0069188289821647,
0.08223178386773393
],
[
-1.46856874269749,
1.8865336581433578,
-0.822812189461806
],
[
0.7496179184879949,
-0.17417972885543478,
0.5322206564031507
],
[
0.6318973856290544,
-1.5804437943506306,
-0.7061757592003804
],
[
0.49788495893466106,
-0.13390965376814887,
0.19974503631002952
],
[
-1.2203396027393243,
2.1798658025685307,
0.26691169684165833
],
[
-1.5417500044401313,
-0.6250935577270512,
-0.1245317326586066
],
[
1.567477927284353,
-0.8084630074810998,
0.1758557514711927
],
[
1.2587515259744697,
0.6620311014295766,
-0.23173820488580918
],
[
1.4552559628000077,
-2.1874415115199644,
0.504818879148366
],
[
0.46958120831874384,
-0.9473929235578205,
0.45490245914839306
],
[
-0.6399414269026145,
0.4674563672276148,
0.01564264647185319
],
[
-0.3435950436153114,
0.8053581376418172,
0.4328682906744236
],
[
-0.567185133378199,
0.3748141629364655,
-0.1695970103552201
],
[
0.2717238114515072,
-0.13505446611112457,
-0.3000930418643143
],
[
-0.9156113718090755,
0.9378961848035904,
-0.23314493641634443
]
] |
[] | null | null | null | null | null | null | 5.142959
| 1.763285
| null |
CO_1190973416821848245953672
|
11909734168218482459536726562304467716794531888273129423573348745534065683176753391921274672914766963211006908584446035800835373484125071354414680194948908
|
12833638343646711033043234644864629889943981530540400037930940614414824987319335675406462319978438536600748489985242547084329579975925648213139378786187301
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1821,
-3.19301,
-5.25007
],
[
0.0508136,
-3.36861,
-4.61117
],
[
0.324309,
-3.98417,
-3.47402
],
[
-0.727507,
-4.54917,
-3.02805
],
[
-2.00221,
-4.66227,
-3.55117
],
[
-2.24402,
-3.86854,
-4.75986
],
[
-0.823439,
-4.93813,
-1.73168
],
[
-2.12415,
-5.47751,
-1.63172
],
[
-2.8589,
-5.24459,
-2.67294
],
[
-3.48799,
-3.71299,
-5.27327
],
[
0.825216,
-2.68377,
-4.87197
],
[
-0.0625533,
-4.72298,
-1.06573
],
[
-2.43202,
-5.9523,
-0.661611
],
[
-4.29957,
-4.0844,
-4.71344
],
[
-3.63891,
-2.99518,
-5.99991
],
[
-2.04003,
-1.06159,
-7.18936
],
[
-0.884774,
-0.16887,
-7.04911
],
[
-1.34029,
1.10459,
-7.23092
],
[
-2.54981,
1.55541,
-7.70414
],
[
-3.5486,
0.7045,
-8.00318
],
[
-3.28343,
-0.691423,
-7.56104
],
[
-4.14196,
-1.58977,
-7.36492
],
[
0.233876,
-0.448213,
-6.62029
],
[
-4.93119,
1.25975,
-8.16977
],
[
-1.8793,
-2.00235,
-6.98012
],
[
-0.607066,
1.72531,
-7.07886
],
[
-2.61528,
2.57607,
-8.0134
],
[
-5.50392,
0.742561,
-7.45307
],
[
-5.34971,
1.08828,
-9.19912
],
[
-4.88855,
2.30241,
-7.913
],
[
-2.85787,
4.85273,
-5.61666
],
[
-1.82779,
5.16373,
-6.47155
],
[
-1.54292,
6.38759,
-6.90043
],
[
-2.4254,
7.29777,
-6.42803
],
[
-3.48994,
7.10758,
-5.60379
],
[
-3.78354,
5.79391,
-5.22471
],
[
-2.47285,
8.61747,
-6.6058
],
[
-3.57035,
9.22474,
-5.94891
],
[
-4.28187,
8.21223,
-5.25117
],
[
-4.81168,
5.30278,
-4.56228
],
[
-1.17517,
4.38804,
-6.91652
],
[
-1.82899,
9.10893,
-7.21751
],
[
-3.62139,
10.2607,
-5.76805
],
[
-5.70114,
5.77414,
-4.31883
],
[
-4.79643,
4.31163,
-4.42062
],
[
-2.90477,
2.14257,
-4.29419
],
[
-1.68353,
1.58478,
-4.23344
],
[
-1.66252,
0.29326,
-3.73776
],
[
-2.74025,
-0.567448,
-3.98499
],
[
-3.96602,
-0.0547953,
-4.20315
],
[
-4.09327,
1.45588,
-4.27547
],
[
-5.18777,
2.07839,
-4.39777
],
[
-0.67488,
2.18003,
-4.5427
],
[
-5.27244,
-0.782142,
-4.28407
],
[
-2.96934,
3.14197,
-4.7217
],
[
-0.724708,
-0.146375,
-3.80601
],
[
-2.46754,
-1.64324,
-4.05992
],
[
-5.44732,
-1.09295,
-5.31987
],
[
-6.10748,
-0.25943,
-3.79073
],
[
-5.01385,
-1.77765,
-3.78138
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8820"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014427804797726853630565
|
10144278047977268536305656924070120355952965189897509107560530902147122094463401941301321425691346744417833655465786244954722386105350409882984022524067176
| 2025-04-16T21:28:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.094259
|
[
[
-2.657959384482961,
1.5806562784597435,
-0.04571704017823941
],
[
2.289403529021429,
-1.9674077119179643,
0.038635725375376434
],
[
-0.034873412356857064,
-0.7329877846421172,
1.0107738978189276
],
[
1.011398340915096,
1.175210579809977,
-1.1079138269666464
],
[
-1.8170730365153878,
-1.4747958280176152,
-1.993716713754454
],
[
2.882069409851617,
-0.23486258857184691,
-0.16714563756171955
],
[
0.594517528066743,
-1.287128995567018,
-1.3560215474338904
],
[
-1.0747316146619124,
1.306877008483348,
1.7747366618772384
],
[
-0.7385210442998329,
0.09548515494287224,
-1.3634281363801117
],
[
-3.2121699779741024,
0.6615887875697907,
4.672438831185018
],
[
-1.9369357561070175,
1.1087507541719277,
-0.8641858809933621
],
[
0.004044322795416096,
0.6960242224772516,
1.4087045972627212
],
[
1.8928041075673834,
-0.4398898063780077,
1.7262816121787155
],
[
3.7373222854414565,
-0.779018780932597,
-0.22036249950956657
],
[
-0.8190698672951849,
0.3341997768642089,
-3.344703688725486
],
[
0.15931711588454547,
1.3842689247147368,
-2.049478614960227
],
[
2.657989739355691,
-0.6150114035701634,
0.8900178776869454
],
[
1.5130689861202788,
0.3981466526812186,
-1.0199280601523426
],
[
0.8359818678164161,
-1.7397721849021903,
0.45065711337652503
],
[
-0.511917582956893,
0.9624662860736666,
-0.8055879673924905
],
[
-1.7250890993214494,
-0.47415612128025647,
-1.1378177130164955
],
[
-0.5397313191987335,
0.9504544292932022,
0.711045548068417
],
[
-0.40545914152197576,
-0.2904323867973402,
-0.5995434277088217
],
[
-1.6946258163312824,
-1.849769570856435,
-0.870174463742034
],
[
-0.17481327841342248,
-0.8021058298492728,
1.6276326122152562
],
[
-1.0656555077155183,
0.043703644834134865,
0.5971150378903886
],
[
-0.8201626427134798,
0.504532676062622,
-0.13077182720990196
],
[
-0.6287014511715807,
1.393045819344217,
0.2832877170386784
],
[
2.482681676516763,
0.6825640046265075,
0.851822774971303
],
[
-0.2533465378594748,
-0.5072689510187495,
1.0896705484556666
],
[
0.03940292310158573,
0.3055252631599416,
0.020432341839985414
],
[
-0.9919929044195805,
-1.4607978952785037,
3.258899136337382
],
[
-2.781338932900929,
0.9340801436603383,
-2.7032748730590805
],
[
2.4830589442206983,
0.7387985745647967,
1.2684477396066425
],
[
1.7998704964980223,
0.6242045935970891,
-0.04218004704358753
],
[
1.597806781552428,
0.8590385618603616,
-3.23973653882371
],
[
-0.23581703249869895,
-0.32572382911579895,
-0.22651673313513876
],
[
-1.9334102544598992,
0.27949726071672754,
0.9800764486676975
],
[
-1.9371916043200306,
-0.7323329866732183,
-0.6387575868661282
],
[
-0.27580957732102107,
-0.37814539339810904,
1.4909402838998063
],
[
1.2461629266121275,
0.314033733986277,
-0.15372618196864196
],
[
1.043622206523627,
-0.6508214805712733,
-0.21205783997156397
],
[
0.3229164370292745,
-0.004346167313436955,
-0.0689263758679149
],
[
-1.0964830491784499,
-0.4751708413115304,
0.4250029095089341
],
[
0.4618493885932681,
-0.18360838596654078,
0.1335159077047315
],
[
-1.9746234988070228,
-0.8465193450642604,
0.3011632679485809
],
[
-2.9641706677666098,
0.5907795423105119,
-3.283334808885366
],
[
1.9542206879217936,
0.9621107004216817,
3.8144410078182713
],
[
0.6571049392264692,
0.7341542790370432,
-1.4483827523317638
],
[
-0.28615928799897566,
-0.6034288514183149,
0.7635074409673547
],
[
0.1502102204243819,
1.435091654486232,
-3.6992182473440054
],
[
-0.5712873776071953,
-0.7844132754578307,
0.5518255677766091
],
[
0.9151083482038288,
-0.616802341061258,
0.9597170018863689
],
[
-1.8115961501927427,
0.390208419821176,
2.2235638100691584
],
[
1.723233115674504,
-0.029901544388238454,
-0.10650007097466192
],
[
-0.7414611305442933,
-0.8818957810263643,
-0.1584732504226399
],
[
0.8716835345577747,
0.15738090864538398,
0.28362335520286897
],
[
1.2587905536679804,
0.047344494997628675,
-1.1079485182497668
],
[
0.46567843896769046,
-0.7930037044405382,
0.19293860656179243
],
[
0.6608559342138705,
0.31130092815846155,
0.3646110229296949
]
] |
[] | null | null | null | null | null | null | 5.708539
| 2.095234
| null |
CO_4604355071807199426435713
|
4604355071807199426435713133340486999283410563960452377967286679056337508194164118497506869837945225438735123964859460442375142228741374304804882368890742
|
3538427462422498166265604428002845356420209938569473232590217871529535092926459518375106879534987742195836060053214085148186474228364895748911046776611946
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.02478,
-2.50422,
-4.80593
],
[
-1.43799,
-1.61178,
-3.83757
],
[
-0.810542,
-1.32838,
-2.70505
],
[
0.236454,
-2.16348,
-2.48816
],
[
0.864772,
-2.91303,
-3.48381
],
[
0.103843,
-3.12966,
-4.69269
],
[
1.15944,
-2.19937,
-1.47403
],
[
2.19255,
-3.04003,
-1.93948
],
[
2.04536,
-3.50395,
-3.11833
],
[
0.703376,
-3.81634,
-5.74632
],
[
-2.3578,
-1.15218,
-3.93452
],
[
1.11668,
-1.70688,
-0.626902
],
[
2.9156,
-3.39016,
-1.30162
],
[
1.62165,
-3.87032,
-5.52433
],
[
0.287815,
-3.72158,
-6.60049
],
[
-1.88734,
-1.64066,
-7.46938
],
[
-2.86329,
-0.538139,
-7.48891
],
[
-2.79717,
0.205341,
-8.67161
],
[
-1.7243,
0.0398007,
-9.56386
],
[
-0.786037,
-0.970305,
-9.51993
],
[
-0.756557,
-1.86928,
-8.36288
],
[
0.00391871,
-2.85034,
-8.29772
],
[
-3.47916,
-0.217101,
-6.48997
],
[
0.0803302,
-1.17156,
-10.7611
],
[
-1.71113,
-2.00841,
-6.55647
],
[
-2.9568,
1.20525,
-8.61884
],
[
-1.55712,
0.731523,
-10.3775
],
[
0.0706346,
-2.28888,
-11.0762
],
[
1.10238,
-1.11051,
-10.6209
],
[
-0.145032,
-0.542608,
-11.6754
],
[
-4.84293,
3.62123,
-5.62397
],
[
-4.62475,
4.21631,
-6.86086
],
[
-5.55389,
4.54024,
-7.6767
],
[
-6.83314,
4.12384,
-7.38943
],
[
-7.11155,
3.3516,
-6.24385
],
[
-6.09821,
3.25135,
-5.23857
],
[
-8.05011,
4.30555,
-8.01846
],
[
-8.88789,
3.47364,
-7.31383
],
[
-8.37883,
2.95829,
-6.20694
],
[
-6.32143,
2.83292,
-4.02964
],
[
-3.61673,
4.43135,
-7.09146
],
[
-8.49118,
5.13069,
-8.46147
],
[
-9.95553,
3.41499,
-7.55627
],
[
-7.15286,
2.30689,
-3.92281
],
[
-5.57051,
2.6703,
-3.35787
],
[
-2.78955,
3.40783,
-3.7264
],
[
-1.82945,
4.35557,
-4.01326
],
[
-1.04984,
4.68081,
-2.99694
],
[
-1.29115,
4.15451,
-1.69262
],
[
-2.14063,
3.14661,
-1.46468
],
[
-3.08927,
2.83333,
-2.45074
],
[
-4.16987,
2.27764,
-2.29938
],
[
-1.88313,
4.97598,
-5.10175
],
[
-2.31077,
2.3681,
-0.242447
],
[
-3.71528,
3.44703,
-4.38686
],
[
-0.422946,
5.50972,
-3.0727
],
[
-0.849648,
4.67687,
-0.868225
],
[
-3.3413,
2.50766,
0.293692
],
[
-1.61305,
2.74547,
0.509715
],
[
-2.34564,
1.28694,
-0.491389
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4968"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014423612236824819029442
|
10144236122368248190294428153531272903572412301669322716337314514957473980334200023815856539103597606154781677739392414839294742114339129993979178456905848
| 2025-04-16T17:12:08
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.414076
|
[
[
-1.0404045900142027,
-0.12713661437991522,
0.8987947723164256
],
[
0.9045752073663745,
-0.16788369461010766,
-0.8529242232103781
],
[
0.5939624675368155,
0.013463556886744481,
0.4478384466229865
],
[
-0.9641965138193003,
1.6033964145452144,
0.5966683876202125
],
[
0.8259647598153792,
-3.2198844520580185,
-1.9182501637362517
],
[
-0.5926962357029181,
2.793754075847669,
0.6428121305808336
],
[
0.3781345523721339,
-0.8150716969155503,
-0.5878091011933212
],
[
-0.12025386380881307,
0.6851051411150823,
-0.3823911728110161
],
[
-0.3820238788509781,
0.485452470346361,
2.1394331120916177
],
[
-0.9112229244943355,
-1.0097678506084335,
-0.12506077472619384
],
[
-0.0060490323095093515,
-0.4613810562711417,
-0.3159456573272541
],
[
0.4220936117782432,
-0.18066483059376848,
0.07081921900317581
],
[
0.10964787127680599,
0.20155418672476225,
-0.6259825218570134
],
[
0.5198358683291414,
0.11408748823414873,
0.1774623915207097
],
[
0.5199312693577226,
0.32900692542211285,
-0.3918224317683562
],
[
-0.4901748212611356,
1.1792954783974128,
0.9353940760085262
],
[
0.33166254314498517,
1.864253181559233,
-0.9032395929662363
],
[
-1.4864651083772649,
-1.265065339502396,
1.3247430192903924
],
[
1.6720461274302438,
1.4230797977057679,
-2.6047949931008336
],
[
-1.8973530020665557,
0.07301257537846781,
1.6189684642559174
],
[
-0.07841574272448174,
-1.469449034006672,
0.24928635681126227
],
[
0.25652512667538824,
0.6097296557150712,
-0.33924692491719893
],
[
-1.2621642809514466,
-0.797808447152724,
0.6920433977391771
],
[
3.7797193698250666,
0.6030515837143797,
-0.34628188349299216
],
[
0.6358695375463488,
0.3860988036945169,
0.09581168664524371
],
[
0.5148576692013532,
-1.6506893062592014,
-0.6140573932843504
],
[
-0.8989335374489075,
-1.480632636402635,
-0.021604820481249655
],
[
-0.964686528193377,
-0.9767374126673518,
-0.12739246259292872
],
[
-1.1034776791376157,
0.5423288290223791,
-0.8573603710394087
],
[
0.2608619707064866,
0.08012689026439913,
0.25732129162300316
],
[
-1.8477574764354474,
-0.20135991553928761,
1.1471713502278533
],
[
-0.7853976406163742,
1.0059388002340115,
-3.828569032869085
],
[
-0.4824907020499505,
-0.6664585764378271,
-2.281372496979039
],
[
1.0743370013164169,
-0.09869062950320409,
1.9321006585221014
],
[
-0.002983701860163437,
-0.06784530875767314,
2.073645430064028
],
[
1.120975095061505,
0.5921108203002601,
-0.043639899601400994
],
[
1.4884251658735717,
-0.02683526860142751,
0.48069542814846594
],
[
-0.6133765768531111,
0.1255416826384514,
-0.03405096876227842
],
[
0.6677464903236748,
0.09827953779822646,
0.23971980184975236
],
[
-1.1594910921460118,
0.014959358286691546,
-0.6397939889493524
],
[
1.1657398595180875,
-0.05367738873127131,
2.19589751178058
],
[
-0.1973006017731531,
0.20261183721889775,
-0.13691868893781106
],
[
-0.8904558551363415,
-0.3853898005957421,
-1.1479085399941633
],
[
0.442396251583462,
-0.26984918123988455,
-0.10364758022008089
],
[
-0.1393613889105315,
-0.2986355743322153,
0.26441956179049125
],
[
-0.08565104346029571,
0.43736167912060314,
-0.8920689998014435
],
[
1.2220438120226178,
0.12249492069839575,
-1.6320470779923364
],
[
0.3415157348332779,
0.714475648686954,
3.137718147987174
],
[
-1.4999990452046401,
-1.1849284754940999,
-0.4647374379130476
],
[
0.47987151017435464,
0.10265237403556228,
-0.9737973264228915
],
[
-0.0066331034249464405,
-0.4530508119118377,
2.1538646858697352
],
[
-0.332527223376763,
-0.27515738119835614,
-0.08522737616518691
],
[
0.38588805414955996,
0.34982559806374863,
1.75366170738155
],
[
1.136330324252705,
-1.7822213062104806,
-3.682475366827986
],
[
-0.7401515346064953,
-0.2607678706010223,
-0.17879106766422387
],
[
-0.477048507010426,
-0.18789666220127044,
-1.3523572806542903
],
[
0.9676613057209577,
0.32742933932220925,
1.1625439250606135
],
[
-0.5477189871372227,
2.4056670279893098,
1.9071489531376997
],
[
-1.0315062758938012,
0.060541059096657204,
-0.26498763155158905
],
[
0.8197420109056441,
0.2882503050890623,
0.16056730299999958
]
] |
[] | null | null | null | null | null | null | 4.245961
| 1.639865
| null |
CO_5957939174627389303695500
|
595793917462738930369550096054972977812855334874528543550553313304792895546481202957169711028493189745178640033440259100835220149554876817388313553229685
|
8942096210881221676273475930949507871354953501197968477404483199629500312416451028330189540917616270469359145945228359544849597818933623585370330862784777
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.24583,
-1.82924,
-7.31123
],
[
-7.22644,
-1.26078,
-6.49469
],
[
-8.33281,
-1.82381,
-6.00003
],
[
-8.3556,
-3.14599,
-6.24912
],
[
-7.50652,
-3.78307,
-7.09504
],
[
-6.38379,
-3.16108,
-7.65854
],
[
-9.25428,
-4.07164,
-5.78062
],
[
-8.88313,
-5.2861,
-6.41126
],
[
-7.89699,
-5.14348,
-7.30222
],
[
-5.48185,
-3.67511,
-8.51978
],
[
-7.05718,
-0.197499,
-6.23406
],
[
-10.1559,
-3.84476,
-5.35506
],
[
-9.35875,
-6.20824,
-6.04932
],
[
-5.87633,
-4.44709,
-9.069
],
[
-4.98758,
-2.9696,
-9.04265
],
[
-4.16361,
0.0465912,
-8.1586
],
[
-4.1522,
1.16044,
-7.35372
],
[
-3.34712,
2.27849,
-7.77138
],
[
-2.38616,
2.06839,
-8.66738
],
[
-2.41984,
1.01299,
-9.57032
],
[
-3.43066,
-0.0208514,
-9.33832
],
[
-3.61381,
-1.05293,
-10.0155
],
[
-4.83865,
1.34547,
-6.35641
],
[
-1.68655,
0.790944,
-10.7833
],
[
-4.92667,
-0.686449,
-7.95841
],
[
-3.36612,
3.12181,
-7.11133
],
[
-1.65776,
2.95941,
-8.76994
],
[
-0.774588,
1.49554,
-10.8117
],
[
-2.18757,
0.905914,
-11.7134
],
[
-1.34875,
-0.255641,
-10.8626
],
[
1.60277,
3.4689,
-3.548
],
[
2.47411,
3.44328,
-4.52075
],
[
3.80237,
3.61797,
-4.46073
],
[
4.21123,
3.34351,
-3.26476
],
[
3.4052,
3.10599,
-2.16324
],
[
2.0467,
3.42363,
-2.27189
],
[
5.47296,
3.4379,
-2.72158
],
[
5.39057,
3.26464,
-1.33338
],
[
4.12712,
3.07918,
-0.979574
],
[
1.3655,
3.93976,
-1.23696
],
[
1.97903,
3.45802,
-5.61241
],
[
6.3522,
3.42399,
-3.23212
],
[
6.244,
3.40857,
-0.603005
],
[
1.67663,
3.94715,
-0.277775
],
[
0.409335,
4.25291,
-1.41866
],
[
-1.75859,
3.19351,
-3.4015
],
[
-2.60353,
2.97601,
-4.49226
],
[
-3.6693,
2.20587,
-4.19879
],
[
-4.03919,
1.92524,
-2.88088
],
[
-3.36726,
2.25807,
-1.72961
],
[
-2.17148,
3.12335,
-2.08325
],
[
-1.49709,
3.72843,
-1.23245
],
[
-2.3722,
3.3523,
-5.66737
],
[
-3.65397,
1.73873,
-0.259366
],
[
-0.818752,
3.63697,
-3.54114
],
[
-4.32102,
1.94307,
-4.91447
],
[
-5.01412,
1.3623,
-3.01583
],
[
-3.76141,
2.53433,
0.36776
],
[
-2.70687,
1.21638,
0.0723485
],
[
-4.57097,
1.09647,
-0.282791
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16861"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014348759434247726537031
|
10143487594342477265370311813656995764875402445328023092704181832730322557312930348348674014466225844477749085284699747842645171035301418539832378898713097
| 2025-04-16T17:28:31
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.614811
|
[
[
-1.5754178947085515,
1.553891953532297,
-0.8605129413929818
],
[
-1.3025579437348491,
-0.07876048735049143,
-0.5849860980293926
],
[
-1.2347278124135412,
1.1900671218063201,
-2.8602052286649373
],
[
0.7157245348792911,
-0.32729794608739043,
3.117861724811093
],
[
1.6313142246364163,
0.19726894597730563,
-2.1291298010048365
],
[
3.6618080349089634,
-3.5170152919848827,
-1.2879529135411294
],
[
-1.9192692201779156,
0.14984162554122682,
1.0606556265357796
],
[
0.43819426991549454,
-0.6471008404566023,
0.17640690923176924
],
[
-0.0843639968565261,
-0.9266388634309964,
-0.7099050721358314
],
[
-0.13443175757911202,
1.696698620497731,
3.6541846254432393
],
[
0.5854327482995687,
-0.14827141133898636,
1.4011462339528478
],
[
0.37038018331262973,
0.12567437679638724,
0.7642533035544449
],
[
0.8181592211132724,
0.6696415016641306,
0.49946341231664265
],
[
-0.7407065951364229,
-0.36987195601491485,
-1.7580588275170703
],
[
-0.8396851622895269,
0.4178517351346872,
-0.36002830442948025
],
[
-2.4662119898553176,
-0.8055272576470297,
-0.7487679820515432
],
[
1.0181631411235883,
-0.49977129745433685,
1.2342117795771241
],
[
0.43091864056305296,
-1.0959973712147633,
0.34186524951071673
],
[
0.2967331910940963,
2.670227089476439,
-0.1565925492364712
],
[
-0.510078944951508,
-0.2727853647149937,
0.6590172962084854
],
[
-1.0257041587919016,
0.47177976838650393,
-0.372152474239047
],
[
0.46410865840648907,
-0.19833787113845527,
0.44140755001452847
],
[
-0.07157548897520215,
1.2527586068154077,
0.39637739724207444
],
[
1.05115455137116,
3.6493972283726137,
-0.5802247194211075
],
[
1.4204736150613422,
0.23387258607979639,
-0.08397068443414772
],
[
-1.108555615704375,
-0.5987238461451005,
-0.043806417760379274
],
[
-0.09033913673298885,
-0.8716488432746542,
-0.6030038832000891
],
[
-1.1256280634100384,
-1.7734314023498303,
0.3237923919280665
],
[
1.4382398884294152,
-1.021406776095353,
0.3557907641963142
],
[
-0.2109598608608009,
-0.8153622364116843,
-0.788589238663458
],
[
0.8078082095122008,
0.17398805951619417,
-1.164772840001104
],
[
-1.6488810231265465,
-0.48676640269454896,
-1.2712447243082305
],
[
0.041425598363925,
-0.33255237455702535,
1.7041919376517534
],
[
1.6876181771409466,
1.5857125329745525,
-1.8044931099738255
],
[
-0.07234303361424266,
1.0748356885112738,
0.02325894422453778
],
[
0.029320899037009508,
-0.9254463505737301,
0.15817317082364782
],
[
-0.4104251987006716,
-0.9146747071648228,
-1.412217089678669
],
[
0.06799578219820819,
1.1690225221833623,
-0.03752595122835246
],
[
-0.11493525646540531,
-0.5812784671458919,
1.1834887872446
],
[
2.0225148151548384,
0.9655234553986584,
2.795271819484189
],
[
0.9521369565245453,
0.4471186024982366,
1.2941279619365738
],
[
-0.17436662814324635,
0.01714222054883961,
0.7157678989831917
],
[
-0.9394746381855721,
-1.3441050916820072,
-0.4935745670069421
],
[
-0.9073765284783529,
0.05489765461503401,
-1.6187646529675845
],
[
-1.4956886532769211,
-0.8954513999056898,
0.14043638504622719
],
[
2.180030586163353,
0.05292675609275205,
-0.9898940817907919
],
[
0.2667091864764426,
-1.4512274375476428,
0.45607762636409915
],
[
-1.8330917364962669,
-0.0891513939271516,
1.4713570545782984
],
[
0.8177819534093372,
0.39642206226909205,
-0.8188357011341217
],
[
0.8612674768008521,
-0.8131636763439241,
0.3251180325843076
],
[
1.9142216384838866,
0.1975928758334431,
1.0567311751327761
],
[
-2.5762830947861937,
-0.8493119933554586,
-1.6339073980496719
],
[
0.8979274902384138,
0.511774481414021,
-1.0728235940902862
],
[
-0.24153458959799218,
1.316152590307685,
-0.7150957553727325
],
[
-1.7957335609859058,
0.6104581726606011,
-0.15046997140674645
],
[
1.129908100465027,
1.2305171579247935,
0.8840336313486635
],
[
-1.0838944498161078,
-0.7924356346794406,
0.04583629146396604
],
[
0.38915987578885974,
-0.3250967841733963,
0.016684815980896148
],
[
-0.533989911842295,
-0.27790753266773177,
0.35106451051218857
],
[
-0.13838743113692414,
-0.03654683312638096,
0.0634733398024153
]
] |
[] | null | null | null | null | null | null | 5.238039
| 1.790245
| null |
CO_2360126286632255573403863
|
2360126286632255573403863317826838160587754117606571334941877622680763647765219787333299607441178649215958082722951887821610351580158742864421500284606378
|
12233440498082168955708638991368496486330945311157303371805634331777828741990130948772771997041997153176624585348743503691711818781409227353246906768087386
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.90017,
-1.64117,
-7.54738
],
[
-7.50579,
-1.1149,
-6.46187
],
[
-8.73964,
-0.600025,
-6.27432
],
[
-9.41357,
-0.395583,
-7.56992
],
[
-8.88987,
-0.846441,
-8.73364
],
[
-7.62188,
-1.42836,
-8.70635
],
[
-10.5786,
0.209373,
-8.01967
],
[
-10.719,
0.0169576,
-9.38328
],
[
-9.63733,
-0.543939,
-9.85638
],
[
-6.9828,
-2.05025,
-9.82658
],
[
-6.90262,
-1.15562,
-5.59818
],
[
-11.4349,
0.444524,
-7.52874
],
[
-11.6929,
0.0437155,
-9.9263
],
[
-7.54295,
-2.18974,
-10.6103
],
[
-6.07717,
-2.52766,
-9.62956
],
[
-3.58297,
-1.80146,
-7.26021
],
[
-3.35591,
-0.705598,
-6.4749
],
[
-2.25617,
0.0566046,
-6.86611
],
[
-1.55636,
-0.359576,
-7.99569
],
[
-2.01725,
-1.19579,
-8.96176
],
[
-3.17416,
-1.98069,
-8.59219
],
[
-3.8932,
-2.60763,
-9.38395
],
[
-4.01288,
-0.613577,
-5.43235
],
[
-1.78187,
-1.117,
-10.4184
],
[
-4.59622,
-2.13435,
-7.13078
],
[
-1.75253,
0.727275,
-6.22095
],
[
-0.763136,
0.411927,
-8.12415
],
[
-1.10439,
-0.153756,
-10.6218
],
[
-2.78594,
-0.84017,
-10.9151
],
[
-1.20476,
-1.94137,
-10.7863
],
[
1.86993,
2.72077,
-3.15981
],
[
2.42252,
2.92433,
-4.3934
],
[
3.58986,
3.48267,
-4.74333
],
[
4.25478,
3.78524,
-3.58334
],
[
3.91534,
3.59018,
-2.26572
],
[
2.61958,
3.06783,
-2.09624
],
[
5.43297,
4.58322,
-3.5182
],
[
5.72623,
4.78766,
-2.19247
],
[
4.80153,
4.25953,
-1.43023
],
[
2.0816,
2.78817,
-0.909916
],
[
1.74278,
2.60463,
-5.26955
],
[
5.95847,
4.81822,
-4.37314
],
[
6.50989,
5.54423,
-1.84596
],
[
2.68002,
2.86718,
-0.0346533
],
[
1.46278,
2.02823,
-0.885353
],
[
-1.36796,
2.36092,
-2.41285
],
[
-2.01474,
1.89073,
-3.56257
],
[
-3.22756,
1.29053,
-3.35276
],
[
-3.73604,
1.33862,
-2.04065
],
[
-3.1436,
1.87825,
-0.92734
],
[
-1.78233,
2.39055,
-1.07725
],
[
-0.904273,
2.70762,
-0.200398
],
[
-1.46752,
1.79464,
-4.65059
],
[
-3.59354,
1.42756,
0.453108
],
[
-0.284929,
2.36535,
-2.52995
],
[
-3.70924,
0.640712,
-4.10047
],
[
-4.69057,
0.902761,
-1.92788
],
[
-2.87763,
0.758595,
0.914292
],
[
-4.53798,
0.922873,
0.309152
],
[
-3.70453,
2.28397,
1.13039
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18180"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1051367104089756689498741
|
10513671040897566894987418145333155492214571313413577290781788639068720566744379552897869463927631206133592286463146264081781523560648659906903661254968841
| 2025-04-16T17:32:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.016343
|
[
[
-0.519155051897902,
-1.1193142498821123,
1.1569196007847067
],
[
1.6998945549552045,
2.492945959910034,
-2.2865198161120395
],
[
-1.2376245345541006,
-1.091097227473996,
1.2271087393582067
],
[
0.3586168028475159,
-0.21525420807007667,
0.2918287109429392
],
[
-3.1672707847954285,
-1.9636957446240735,
0.9095273880318223
],
[
0.20797380866620607,
-0.23173690396269217,
0.5654072051182748
],
[
0.8165547492689506,
0.453436752436553,
0.4670834359340697
],
[
-1.0752606567294993,
-1.0972852851006107,
0.7125329368322075
],
[
2.5999035221808464,
2.1486609934016636,
-2.3889068018317303
],
[
0.3312479823116955,
0.9088118803174625,
-2.9180139155748184
],
[
-0.7036736504053163,
-0.7217434725006934,
0.4827985871876447
],
[
0.5196320570408086,
0.25368044145950935,
0.26373961264132995
],
[
-0.18145665913099332,
0.2555858601849014,
0.25679441776061096
],
[
0.2711115103044308,
-0.3285320884844013,
0.8313028810055423
],
[
0.08156961400117187,
0.3494769506683878,
0.4376912463102477
],
[
0.628215773207894,
0.29601855066181454,
4.487967933191896
],
[
-0.9001130410750036,
0.30501660222118765,
1.331568529244346
],
[
0.14807063553792663,
-0.715351603585746,
1.9329159036754324
],
[
0.621715494033195,
2.573533810598896,
1.600079060596819
],
[
-0.8320227251302922,
-2.845838701042671,
-3.3685756279227625
],
[
-0.6676380800639233,
-0.8043824453040539,
-5.310541620082248
],
[
1.2541419217298366,
0.55629207047837,
2.4192746837933155
],
[
0.17981749600355093,
0.22021202606903154,
-2.927913940495324
],
[
-1.0653216041154838,
0.19267972286150586,
-0.6287187968131408
],
[
-0.9349864534318606,
-0.5790842434885218,
-0.6215116827448623
],
[
-0.01342617702918217,
0.35268112430560267,
0.12023781909036985
],
[
0.24070720249556887,
-0.3079536529783748,
0.05630698799180328
],
[
1.5354231816810344,
0.330920583327246,
-0.050796711309154904
],
[
-0.3507444834254022,
0.14200659924846765,
0.08072271305199329
],
[
0.1105342335605341,
0.15227651997524516,
0.7518424970180952
],
[
1.4968985117757478,
4.123202100411275,
0.30453829615516415
],
[
0.36098231471529324,
0.03862904730337574,
-1.1131825655905685
],
[
-0.010756075695607045,
0.21159904775229568,
1.310016569605751
],
[
-0.7511573441764658,
0.625076212085491,
-0.7791228547819583
],
[
-0.3183280811955527,
0.964833966146639,
-1.2222216048486099
],
[
-0.9432906793288243,
-1.0334663333901077,
1.363584247154154
],
[
0.4875512929751497,
-1.508181851610682,
-0.3668277959210932
],
[
-0.3543445713312294,
0.2807370404472455,
-1.2257687885476785
],
[
0.6804174814834281,
0.22819275575089668,
0.6510036098076557
],
[
-0.1046570965588867,
-2.5126115810289527,
-0.5455681275837534
],
[
-0.6247336356646764,
-1.4546011648311088,
-0.9224802458669296
],
[
0.08326645138680208,
0.6493948015529437,
0.7146794599752868
],
[
-0.2908053180908852,
0.2121510727949502,
0.1530991370262394
],
[
0.11403284946323397,
0.011122545737670957,
0.21550571987270012
],
[
0.39907290994053535,
1.0372433468398496,
0.59649059479422
],
[
1.4117617665877127,
0.817690888791146,
3.123368966006468
],
[
-0.4201634755136278,
-1.6972406717964883,
2.635683244309226
],
[
-0.022099821727274926,
0.6947189629498438,
0.15993765621136297
],
[
-0.3137375571566359,
0.3913198418041483,
-0.4068806168478371
],
[
1.3928333352351039,
1.0481147276877283,
-1.493993116814408
],
[
-0.7165354436222323,
-2.021777625388528,
-3.0897184213796076
],
[
0.18537590684152894,
1.100286081090532,
1.2810493482001546
],
[
-0.5165098415599658,
-0.5687549139394006,
-2.2573574562388905
],
[
-1.1398081253855326,
2.2939827783933318,
-2.130023101545189
],
[
-0.63304653438242,
-1.069228709876927,
0.06796499368443877
],
[
-0.053378610055396215,
-0.054215970901716676,
0.4282053485819929
],
[
-0.021654515744319734,
-0.35548808275108806,
-0.4642907876428715
],
[
1.3091015870134486,
-0.6645592286869813,
0.4615978767906447
],
[
-0.5457849481032564,
-1.5462642076561828,
1.9555302838595916
],
[
-0.0969356842183471,
-0.2048693724679626,
0.713018614795894
]
] |
[] | null | null | null | null | null | null | 5.412451
| 1.843134
| null |
CO_1003167121218603599707308
|
1003167121218603599707308623236753343073226925209840841478539438300142182771329075197148154749015458877576914833001675265018738139159229017736476487674901
|
2983078199572683958102616142904598442168776396181783806282270003407619858038869341581513729177704635203471304536820683932313232260011114025851272546251663
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.79735,
-3.2261,
-6.82058
],
[
-6.4151,
-3.96808,
-5.79121
],
[
-7.51062,
-4.65301,
-5.91838
],
[
-8.13616,
-4.57384,
-7.10369
],
[
-7.63349,
-3.84468,
-8.20155
],
[
-6.3568,
-3.29761,
-8.04546
],
[
-9.24936,
-5.32496,
-7.56802
],
[
-9.34711,
-5.00597,
-8.9024
],
[
-8.48058,
-4.15549,
-9.26377
],
[
-5.63451,
-3.03498,
-9.10386
],
[
-5.79252,
-3.80683,
-4.90463
],
[
-9.89213,
-5.95586,
-7.08859
],
[
-10.0197,
-5.52938,
-9.58626
],
[
-6.1215,
-2.91517,
-10.0116
],
[
-4.66324,
-2.67617,
-9.11482
],
[
-3.31549,
-1.53096,
-6.92769
],
[
-2.73367,
-1.02607,
-5.71002
],
[
-1.88157,
0.0287233,
-5.98898
],
[
-1.07292,
0.0372881,
-7.07369
],
[
-1.45542,
-0.585171,
-8.14119
],
[
-2.7187,
-1.31098,
-8.08048
],
[
-3.25553,
-1.71592,
-9.20125
],
[
-3.00622,
-1.33937,
-4.51259
],
[
-0.676851,
-0.697732,
-9.41559
],
[
-4.06921,
-2.19516,
-6.73657
],
[
-1.50516,
0.468772,
-5.13746
],
[
-0.272415,
0.780549,
-7.03654
],
[
0.182587,
-0.0958935,
-9.27298
],
[
-1.19858,
-0.23128,
-10.2622
],
[
-0.47501,
-1.70784,
-9.82484
],
[
-0.125334,
4.71324,
-3.77696
],
[
-0.658813,
4.55747,
-4.98095
],
[
-0.938303,
5.43877,
-5.96381
],
[
-0.770418,
6.67399,
-5.44477
],
[
-0.305266,
7.01161,
-4.17535
],
[
0.216417,
6.02381,
-3.3969
],
[
-1.10258,
7.9027,
-6.0297
],
[
-0.75328,
8.86784,
-5.09418
],
[
-0.32265,
8.37098,
-3.97848
],
[
0.821557,
6.33263,
-2.22886
],
[
-0.764745,
3.5244,
-5.13433
],
[
-1.36495,
7.90487,
-7.02761
],
[
-0.756084,
9.91453,
-5.36679
],
[
0.709396,
7.27318,
-1.87912
],
[
0.945932,
5.4561,
-1.67301
],
[
0.164187,
2.69867,
-2.42908
],
[
-0.40875,
1.67824,
-3.01555
],
[
-0.563348,
0.510614,
-2.17719
],
[
-0.383581,
0.5672,
-0.791826
],
[
0.0397446,
1.68982,
-0.139541
],
[
0.50461,
2.81134,
-1.00553
],
[
1.2548,
3.73804,
-0.752082
],
[
-0.848275,
1.7047,
-4.14445
],
[
0.56728,
1.84376,
1.25217
],
[
0.260551,
3.70333,
-3.02578
],
[
-1.03767,
-0.256362,
-2.65703
],
[
-0.618666,
-0.298382,
-0.172404
],
[
1.62594,
1.86608,
1.18762
],
[
0.0558193,
1.21605,
1.8889
],
[
0.337801,
2.90802,
1.44081
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13553"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1051472180553527948868933
|
10514721805535279488689338415906575324862203050700434570362698301204555667531667176785332637357631808110468947607311084701402950743967331655529378950492075
| 2025-04-17T18:06:06
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.055916
|
[
[
1.8637935220578867,
0.08687087570301939,
-1.2332751149328713
],
[
1.020908088900496,
-0.7390414135466401,
2.0812948579920922
],
[
-2.5591022368207783,
0.4728985622671393,
-1.193796434741771
],
[
0.7819978948705677,
-0.13769490639763168,
0.252338322443786
],
[
1.169516872967829,
0.3761437063620577,
-0.4165694585823467
],
[
1.2433832875520996,
-0.7471721830280014,
-1.362140222494264
],
[
1.1311916779404847,
0.42655924719792637,
2.115903749315156
],
[
-2.9526878530537326,
-0.3920136674665578,
1.3973128471680354
],
[
0.10255176931451292,
-0.5932035957185551,
-3.2086271306854237
],
[
-1.4346103129329355,
0.2392688151691862,
1.5114558414551766
],
[
-0.7648647374194434,
-0.10745841767086504,
-1.1971224615109468
],
[
-1.1510697831685166,
0.3372426360349135,
-0.1901888887334558
],
[
1.53726615609681,
0.39223308983229477,
0.28608513538130564
],
[
0.24794510507761688,
-0.02256654957755701,
0.8906943577077947
],
[
-0.15026442555425765,
0.23486822590535403,
0.32985686185856444
],
[
-0.7013536708466346,
0.48570831855937446,
-0.20147006036319512
],
[
0.7662827436169927,
-0.3746593530855403,
0.614252531751903
],
[
-1.0362286268085756,
0.684138121598099,
-0.7686721057419155
],
[
-0.9068995233354463,
-0.08947532378328901,
2.698899434975511
],
[
1.867418761143976,
-1.3166035769882511,
-1.6862912355615884
],
[
-0.14463880035523366,
0.2763637705688707,
-0.025047930330956755
],
[
-0.6325001466732726,
0.516301693861243,
0.735528921130692
],
[
0.5544751145249351,
-0.17097208608990788,
-2.2013960801551753
],
[
0.5993482892412691,
-0.269006616701096,
0.05001832564413926
],
[
-0.6994586595061786,
0.08718222996902567,
-0.29072509449866907
],
[
1.0342859149538288,
-0.31126146682391204,
0.6918265772196742
],
[
0.8160343800221433,
-0.3229598011331751,
-0.6062778730445838
],
[
-0.22100298732417833,
-0.34444714825695805,
-0.11870186253021085
],
[
0.14716302484328722,
2.321089679741592,
0.39140266724259837
],
[
-1.437940676112501,
-0.8853952642111421,
0.6824035574420753
],
[
-1.1163871728688222,
-2.1394981582474686,
-0.022887704131044805
],
[
0.09673837754559939,
1.2541159032674964,
-1.1387413684295782
],
[
1.52337229720706,
0.032173866796733445,
1.47368570695776
],
[
-1.6615259958239597,
0.08955121096511508,
-0.17538568458491027
],
[
-1.9443900455675296,
-0.4241837615862519,
1.1618240809358638
],
[
2.712173187179482,
1.1441922362898826,
-1.2104916147434994
],
[
-0.41328853048122777,
-2.3193334335336186,
-2.1370350771459146
],
[
2.159805568104116,
2.995245384621775,
-0.2724033269596295
],
[
0.4726774053372462,
-0.2416100431387792,
1.3480121974434507
],
[
0.5920110828612887,
2.102569287365723,
2.7693834494555354
],
[
-0.654533447865164,
-0.68420750416434,
-0.22211397566611152
],
[
0.321198784873772,
0.5440460475368425,
1.0293510799299415
],
[
-1.596644623567892,
-0.9523624498648283,
0.05540805011794398
],
[
-1.1873091647982423,
-1.50585319923122,
-2.0904013198112166
],
[
0.5534950857767819,
0.24976206103105175,
-0.7706148175966621
],
[
-0.4811030507251315,
0.4735316781840879,
0.45485042222371236
],
[
-0.47505375823099877,
1.529451944573923,
0.7019434226596827
],
[
0.7481782302384951,
0.5249875238725318,
1.6117960414707595
],
[
-2.423611094183375,
-3.2935817466370763,
-3.684327014064541
],
[
1.0416187849234193,
1.3406272905491798,
3.8670416658496913
],
[
2.5252782357783157,
-0.03233648218636066,
-1.8047186033141087
],
[
-1.0079508946549987,
-0.42016911284713493,
0.6335322123461068
],
[
1.046922214830462,
-0.5655936707650473,
-0.5696048503758523
],
[
0.0764986156910365,
-0.36592668984203885,
-0.5043635560574097
],
[
-0.735897516013847,
-0.708478393117502,
0.05925357885184859
],
[
-1.107614614649732,
-0.9229138869059356,
-1.6474890353913376
],
[
1.4829829708340472,
1.2824066446522433,
0.6852135513748336
],
[
0.08862235185956437,
-0.6864277462840503,
-0.10710283201888017
],
[
0.12479235092304916,
0.18925612685855403,
0.3788912559851992
],
[
-0.8519875585661252,
1.3976077230745594,
0.09849982744604147
]
] |
[] | null | null | null | null | null | null | 5.504165
| 1.852119
| null |
CO_3444994784846125031837811
|
3444994784846125031837811118323118110320901487853681183912690915482597092338649146962092609799094672372148021159433296520280879369737619317850653596681919
|
4569465635844556261893312938962651884202941335645681561568168612690785584207030010232104619611669113521421025002947059565413916044433196467075707972750103
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.5617,
0.39748,
-7.86088
],
[
-6.9303,
0.930697,
-6.70909
],
[
-8.13742,
1.26116,
-6.30429
],
[
-9.03175,
1.08323,
-7.3571
],
[
-8.69168,
0.661471,
-8.64454
],
[
-7.35174,
0.38867,
-8.94506
],
[
-10.4097,
1.231,
-7.4635
],
[
-10.7797,
0.93547,
-8.75897
],
[
-9.76095,
0.597866,
-9.43992
],
[
-6.78872,
0.115868,
-10.2289
],
[
-6.14265,
0.984151,
-5.87944
],
[
-10.8504,
1.21931,
-6.55467
],
[
-11.8773,
0.826856,
-9.04666
],
[
-7.43169,
0.0656951,
-11.0373
],
[
-5.95727,
-0.497163,
-10.2986
],
[
-4.26515,
-1.36463,
-7.81855
],
[
-3.7307,
-1.59813,
-6.57396
],
[
-2.47223,
-2.21084,
-6.70894
],
[
-1.80989,
-2.41401,
-7.92946
],
[
-2.4159,
-2.18997,
-9.10033
],
[
-3.77562,
-1.76401,
-9.09919
],
[
-4.42726,
-1.72211,
-10.1516
],
[
-4.21509,
-1.3424,
-5.43667
],
[
-1.73451,
-2.63649,
-10.4336
],
[
-5.07055,
-0.711222,
-7.80257
],
[
-2.21572,
-2.63854,
-5.84873
],
[
-0.843481,
-2.81266,
-7.70688
],
[
-2.27198,
-2.12619,
-11.2409
],
[
-1.78515,
-3.81286,
-10.6075
],
[
-0.652268,
-2.23724,
-10.5755
],
[
2.03847,
2.12727,
-2.18288
],
[
2.676,
1.71349,
-3.27951
],
[
3.56255,
2.38674,
-4.03304
],
[
4.04528,
3.43709,
-3.29738
],
[
3.42008,
3.98405,
-2.15935
],
[
2.30037,
3.23122,
-1.52836
],
[
5.02415,
4.36703,
-3.60871
],
[
4.90573,
5.36207,
-2.71064
],
[
3.91677,
5.22796,
-1.87666
],
[
1.67099,
3.49185,
-0.380522
],
[
2.40904,
0.762603,
-3.68681
],
[
5.37902,
4.31527,
-4.58256
],
[
5.72587,
6.17115,
-2.70531
],
[
2.12606,
4.18109,
0.336292
],
[
0.866873,
2.93834,
-0.0211335
],
[
-0.684484,
1.08451,
-2.28736
],
[
-1.07264,
0.462317,
-3.47023
],
[
-2.43723,
0.253962,
-3.54026
],
[
-3.32013,
0.511993,
-2.52461
],
[
-2.97613,
1.08575,
-1.41594
],
[
-1.61975,
1.59709,
-1.28545
],
[
-1.1267,
2.42484,
-0.511319
],
[
-0.374601,
0.267289,
-4.44428
],
[
-3.85939,
1.2447,
-0.215154
],
[
0.300495,
1.52096,
-2.2432
],
[
-2.71593,
-0.0586462,
-4.42089
],
[
-4.3369,
-0.015056,
-2.75772
],
[
-3.35696,
1.06712,
0.742706
],
[
-4.78715,
0.670446,
-0.363877
],
[
-4.04044,
2.28643,
-0.137152
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18840"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1051459781585822919321227
|
10514597815858229193212276448691512647540396270436020421743085812059504217122512997755983844686741496277640444247660476062758511430940426965239673375789477
| 2025-04-16T21:27:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.689792
|
[
[
0.10780576414310879,
-0.4832192189954804,
-0.9870277145229625
],
[
-0.5481266097138884,
1.2085272208368025,
1.2445064178431249
],
[
-0.6843896334007225,
-0.010805250589430316,
-1.9462980661391553
],
[
0.5298486399197884,
0.36020349540923857,
1.8480696979835316
],
[
1.0739207059189713,
-2.138227590003181,
-2.1881136551304237
],
[
-0.7581519741356315,
0.3421510189554216,
-0.41095640897345387
],
[
0.022670796883334034,
0.05638981343025341,
0.3873242732707476
],
[
-1.321547084832919,
0.014545014273921375,
0.8046859940313581
],
[
1.278586267098601,
-0.193421249038206,
-0.8038013663117861
],
[
1.0206999412017732,
-0.7124375358036262,
0.49621110452409817
],
[
0.3625889547648102,
-0.2917150969907196,
0.21221178254041106
],
[
-0.8162078364377456,
0.8639430420115186,
1.1286895691454204
],
[
0.8790684414520457,
-0.14504902477813328,
0.013608523086084163
],
[
-0.5189642498407394,
0.41670388730443847,
-0.24213561607805442
],
[
-0.4631026111959952,
0.4970263496774293,
0.5389681109700831
],
[
0.13615721527331662,
0.9577309259277218,
0.7413310382325915
],
[
-0.32914308870836073,
-1.1717414514979294,
0.018147834118294362
],
[
-1.092541252133886,
0.19377119735668377,
-0.9778041696233064
],
[
0.8662413395182501,
-0.07285299547611362,
-1.673412096703112
],
[
0.4871783616816046,
-0.39342300084332704,
1.332682986714591
],
[
-2.2727907408171117,
0.23756850865524393,
-1.386250664262994
],
[
0.788307371988104,
0.4125829965107652,
2.1656944134138167
],
[
0.4962154409344882,
-0.018189550386246735,
0.2830652591856683
],
[
-1.0118796824683924,
-2.9341280165842787,
0.5544751145249351
],
[
0.6024444862597714,
-0.155479392689343,
-0.35895374193482354
],
[
0.04067761093574367,
0.10853167924240473,
-0.013809992712806323
],
[
-0.6669182359391735,
0.2612487785132799,
0.8039661499066082
],
[
1.2596188080524817,
-0.45255646112737097,
0.993194090097627
],
[
-0.5265659772545135,
0.4176110643580389,
-1.5974165046173228
],
[
1.4068009131014851,
2.6440308343100907,
-0.9218341207188107
],
[
1.8054688023115888,
0.7606887742138161,
-0.1742330667032325
],
[
-1.9546066284465091,
2.272786404406722,
1.6781474568490569
],
[
0.6088667100474493,
0.15429902178116883,
0.6698366401316834
],
[
-2.468189392993185,
-2.4103113235170635,
-0.9656622205311403
],
[
0.18715296781937527,
0.028849617955817863,
0.4616846049984458
],
[
-0.7623669650347692,
-1.3587925136731382,
-1.032690115930287
],
[
1.1352115303720696,
-1.0153791656531703,
-0.47937282297949785
],
[
2.0427918701387555,
3.190856520906961,
0.36292242472380576
],
[
-1.5220150007549713,
0.1500870663693042,
1.3058839705040246
],
[
1.9708204668949407,
-1.2930958962637396,
-1.200595926233384
],
[
0.3646509179052834,
-0.884796839577314,
-0.598606763064569
],
[
-0.34351525366413427,
0.26121712271743247,
0.14541631873817132
],
[
-0.6359519293437598,
-1.101751787802372,
-0.5506200456881725
],
[
0.03506963492700725,
2.1464494241027334,
0.3060300213293445
],
[
-0.31888270808444136,
-0.8844195718733788,
0.16542668448310002
],
[
-2.0122592045823477,
0.2751161852996506,
0.36694184351435183
],
[
0.9622971660684542,
0.040580431978902445,
1.472514876152444
],
[
-0.8975632317656487,
-0.3495359258496926,
-1.1675698247026924
],
[
-1.9821081431402652,
1.8971622000093933,
1.610868049647287
],
[
1.3317029579664377,
-0.8776764537168366,
-0.7384169704504716
],
[
-1.310376491668126,
-0.6626642173465253,
-2.0577958500883606
],
[
-0.09484163164098744,
0.14718253869004244,
0.19853300960600795
],
[
0.2530807159025641,
-0.2911843203589764,
-0.9337765949330341
],
[
-2.3853249268495413,
-0.6985610225554364,
0.09344400657227131
],
[
0.04512078374960625,
0.4923733813288957,
0.5116053614088089
],
[
0.60672018690437,
0.3106335545994315,
0.1838750752055294
],
[
1.7398892679827216,
-0.4466632794072804,
0.6686961641990977
],
[
0.344442378205529,
-0.3965252688363755,
0.4871176519361438
],
[
2.855534914674844,
0.7586983618447789,
-0.14118658404370743
],
[
0.05068179643381832,
-0.03494773843094269,
-0.7074506638550578
]
] |
[] | null | null | null | null | null | null | 3.806084
| 1.628294
| null |
CO_4354057901317883828466269
|
4354057901317883828466269369866830913882555479037235682246961271862597653406366504233304049467162810350725849343898868233650535341362149541363024705705073
|
5243877126591860929367749291599213917812500409637978001136048497104972013948770236363520278560157577366609649309537514683815804723037671901533903842109239
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.85899,
0.0393586,
-7.92628
],
[
-7.2483,
0.385389,
-6.7075
],
[
-8.20273,
1.25389,
-6.30508
],
[
-8.89156,
1.68964,
-7.43381
],
[
-8.64448,
1.40601,
-8.74062
],
[
-7.5387,
0.50259,
-8.9953
],
[
-9.98287,
2.51418,
-7.51319
],
[
-10.3563,
2.65073,
-8.83311
],
[
-9.62426,
1.90881,
-9.60005
],
[
-7.1913,
0.118579,
-10.2516
],
[
-6.68834,
-0.0379126,
-5.88869
],
[
-10.2134,
3.09925,
-6.75754
],
[
-11.3252,
3.13538,
-9.08724
],
[
-7.78662,
0.291686,
-11.0353
],
[
-6.43521,
-0.570252,
-10.4257
],
[
-4.31346,
-1.54811,
-7.7381
],
[
-3.72653,
-1.16484,
-6.51562
],
[
-2.37634,
-1.51954,
-6.32473
],
[
-1.67261,
-1.80862,
-7.45012
],
[
-2.19268,
-1.81037,
-8.7328
],
[
-3.59094,
-1.78374,
-8.93392
],
[
-4.18082,
-1.93943,
-10.0528
],
[
-4.43136,
-0.678302,
-5.61587
],
[
-1.31808,
-1.99192,
-9.90494
],
[
-5.31827,
-1.20931,
-7.78687
],
[
-1.89535,
-1.45279,
-5.39716
],
[
-0.578705,
-2.01656,
-7.43469
],
[
-1.99026,
-2.37634,
-10.7509
],
[
-0.453175,
-2.58402,
-9.4649
],
[
-1.07741,
-1.06251,
-10.2578
],
[
2.12872,
1.51438,
-2.73046
],
[
3.21711,
1.15347,
-3.57706
],
[
4.26789,
1.88738,
-3.94219
],
[
4.34447,
3.09142,
-3.28332
],
[
3.27114,
3.60095,
-2.5225
],
[
2.1653,
2.7827,
-2.15714
],
[
5.2852,
4.0636,
-3.32288
],
[
4.80881,
5.04356,
-2.51864
],
[
3.61795,
4.85559,
-2.0897
],
[
1.11623,
3.16217,
-1.3472
],
[
3.01182,
0.202917,
-4.00803
],
[
6.22527,
3.92243,
-3.70082
],
[
5.42094,
5.9587,
-2.24773
],
[
0.881829,
4.09536,
-1.22212
],
[
0.410162,
2.52123,
-1.04789
],
[
-0.816726,
0.380962,
-2.2812
],
[
-1.49116,
-0.297648,
-3.30737
],
[
-2.81379,
-0.0445504,
-3.42514
],
[
-3.51103,
0.733964,
-2.59127
],
[
-3.02316,
1.31494,
-1.42512
],
[
-1.49866,
1.09356,
-1.15572
],
[
-0.857083,
1.46514,
-0.192168
],
[
-0.910962,
-1.14624,
-3.98642
],
[
-3.93357,
1.90661,
-0.377502
],
[
0.195084,
0.196675,
-2.32188
],
[
-3.40496,
-0.471761,
-4.20024
],
[
-4.60993,
0.917771,
-2.91803
],
[
-3.8366,
1.30991,
0.524832
],
[
-5.13394,
1.71642,
-0.571698
],
[
-3.76242,
2.92732,
0.0106249
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19321"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1051498049214418319525584
|
10514980492144183195255849577573853815693137480316292008922985163022177671537428470219388054049562327153913296917440455719210761696783358437085442098791240
| 2025-04-17T18:06:06
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.651917
|
[
[
1.1312567240963356,
-0.10746145315813808,
-0.35869355731141994
],
[
-0.4778854342157075,
0.1822233364879558,
-0.778220881420826
],
[
-0.951829071386851,
-1.1568805730911962,
-1.3755700854722777
],
[
0.12439990578274877,
1.7466497317808243,
-0.4941773280511604
],
[
-0.09095577429045527,
-0.40244967271127446,
-0.4737181438308605
],
[
-1.6500388447006926,
-1.802454997090498,
1.7281462686464408
],
[
0.222955239281783,
-0.6068459428056816,
0.38567166727109603
],
[
-0.21593979455274506,
2.316605831398271,
1.3345216247199763
],
[
0.20748856434355842,
-0.4488705122958206,
-0.8341258841694708
],
[
0.6198031370511788,
-1.649787332898069,
0.807092701797841
],
[
-0.03614996484748273,
-0.3793439772299214,
0.7686764421523055
],
[
0.4669229887496375,
0.7099527726501221,
0.015114515050447867
],
[
0.5629484604271111,
-0.3523879829632347,
0.03841192323514548
],
[
-0.19903950233956685,
1.4166055369934092,
-1.137574874034652
],
[
0.29321376042152414,
0.7331265497745992,
0.3910423115391845
],
[
0.2898690870876714,
-0.11942040573184366,
-0.1272519628962908
],
[
0.9798509553274144,
0.9811171871613117,
0.47350999613213757
],
[
-0.5494535512932466,
-0.0953073621168798,
0.4919223946483295
],
[
0.6137061440427555,
1.340132939764713,
0.4859945216451184
],
[
-0.06196036621732362,
0.7608492213982484,
0.16849729668030106
],
[
-0.6872343186166014,
-1.8390933284761088,
1.0946140563003344
],
[
0.12662578523596624,
0.5617255926971144,
-0.5396359181701522
],
[
-0.7952759834849293,
0.48818440889209835,
-1.107371775667889
],
[
0.8771690937011998,
0.18967502410223375,
0.3529794693404388
],
[
0.07382131591621388,
-0.2557363336254365,
0.3872917501928222
],
[
0.10525291934648086,
-0.29746387624482135,
-0.17824207810884238
],
[
-0.4901054386948946,
-1.9350971181016323,
-0.6799014486470111
],
[
0.012349836606265546,
0.40447434272239324,
0.2920993029512789
],
[
0.2812916673361341,
-0.2932107249342511,
-0.3155831334186452
],
[
-0.8739514771917757,
0.0025821242395816036,
-0.8354398165176588
],
[
0.8901956705129379,
0.5958184511837608,
0.03323190756780401
],
[
0.41956071446940957,
-0.5102827562398408,
1.5666670185414122
],
[
-0.5556329360990812,
-0.6979409158696578,
-1.41375651536714
],
[
-1.3978722441083529,
0.4645032717519844,
-0.3519335271543565
],
[
3.0394507521380394,
1.9378810935720503,
-1.2801560476598026
],
[
-1.187491294034625,
0.21351921027301393,
1.2938764501339504
],
[
1.5778896486308855,
0.7466734958331444,
-1.186615339135833
],
[
-0.6966269835214698,
0.5361277621645942,
3.2916910717070103
],
[
-0.4023603426572393,
-1.3663768954453521,
0.3821982025486585
],
[
-2.1411503306060813,
-2.1422084147412552,
0.09707271478667295
],
[
0.07821323235926596,
0.45580009609913535,
-0.8983481220462495
],
[
-0.41849178930826,
-0.9411615018273051,
0.14095371880576124
],
[
-0.28714538772167514,
-0.3900605482268751,
-0.712793121455611
],
[
0.8818784353848041,
0.8129598650555913,
-0.5778873942208655
],
[
0.11528260293764907,
0.4286914601867185,
0.03307002936794309
],
[
-2.500621406300439,
-1.2476069512720172,
0.2563919988764134
],
[
1.8390846556553286,
0.014948213711989093,
0.007607191290865467
],
[
-1.9832312734312907,
0.2804239516170832,
1.2601435137096788
],
[
-0.4450718167941286,
-0.20885496725746613,
-1.4033057663270971
],
[
0.3715744307340521,
0.09599945321513327,
-1.7332719057274912
],
[
-0.4318327558732774,
-0.36618210441401333,
-0.6107920762606356
],
[
0.39529676377287165,
0.13964672471419737,
0.8459556117135527
],
[
-0.9024633755064158,
-0.2821775959788232,
-0.8215112663447883
],
[
-2.1856288919769193,
-0.8909458695104181,
3.0912535106576886
],
[
1.4996781508357755,
0.9111578783384847,
0.44925211641014573
],
[
1.2831438344185535,
-0.52193035454754,
-1.7057617182129547
],
[
1.4394540833386318,
1.3410826136401361,
2.4728900618560092
],
[
0.3609840492794493,
0.4146349859073412,
-0.125877320802642
],
[
0.20528306601917423,
0.2874610783980715,
-0.20522799360722052
],
[
1.2295371291766402,
-0.20369550617537358,
-2.175091414729075
]
] |
[] | null | null | null | null | null | null | 3.889294
| 1.510355
| null |
CO_6694406950673403087233489
|
6694406950673403087233489063342691571050237614104857119676510743832704126487287181953690608864568144799722146099855340619227800866689765234601173883632509
|
4479649140358714091690142472263339006294106504221997526509735539332463650280335846000937456703649643150619421222334798273739456406129085568520875441744242
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.07277,
-1.45308,
-4.01612
],
[
-0.179344,
-1.41597,
-2.97389
],
[
0.517566,
-0.369902,
-2.4327
],
[
0.253169,
0.653193,
-3.24689
],
[
-0.565765,
0.766401,
-4.38536
],
[
-1.22265,
-0.350832,
-4.84347
],
[
0.781652,
1.92716,
-3.17728
],
[
0.299089,
2.64694,
-4.24983
],
[
-0.583489,
2.00814,
-4.94417
],
[
-2.16442,
-0.36064,
-5.80991
],
[
0.0368604,
-2.40923,
-2.62183
],
[
1.30928,
2.1659,
-2.35598
],
[
0.362012,
3.74266,
-4.31041
],
[
-2.14429,
0.436177,
-6.37715
],
[
-2.50813,
-1.28056,
-6.20309
],
[
-1.88816,
-4.13271,
-5.33134
],
[
-1.56381,
-5.41697,
-4.81962
],
[
-1.88702,
-6.44112,
-5.70327
],
[
-2.76114,
-6.26812,
-6.75025
],
[
-3.1089,
-5.0563,
-7.21388
],
[
-2.59096,
-3.85835,
-6.51629
],
[
-2.91945,
-2.7214,
-6.82953
],
[
-0.980282,
-5.64096,
-3.75105
],
[
-3.93162,
-4.7748,
-8.43661
],
[
-1.59207,
-3.26374,
-4.82404
],
[
-1.82574,
-7.33675,
-5.23488
],
[
-3.15527,
-7.10075,
-7.22699
],
[
-4.97184,
-4.48754,
-8.26434
],
[
-3.97153,
-5.61204,
-9.12394
],
[
-3.31857,
-3.93452,
-8.81047
],
[
-4.4061,
3.31298,
-5.96617
],
[
-5.17663,
2.23956,
-5.75066
],
[
-5.57474,
1.32118,
-6.60687
],
[
-5.30431,
1.69016,
-7.88766
],
[
-4.72977,
2.89582,
-8.22571
],
[
-3.97042,
3.60694,
-7.23683
],
[
-5.70875,
1.20033,
-9.13333
],
[
-5.10486,
2.03201,
-10.1593
],
[
-4.55446,
3.10836,
-9.61113
],
[
-3.00119,
4.54004,
-7.47194
],
[
-5.40075,
2.01118,
-4.67024
],
[
-6.11732,
0.322517,
-9.35589
],
[
-5.15039,
1.84473,
-11.205
],
[
-2.95919,
4.65845,
-8.46383
],
[
-2.52853,
5.01213,
-6.69475
],
[
-3.2852,
4.67182,
-3.76807
],
[
-3.91521,
4.37928,
-2.53343
],
[
-3.15098,
4.8156,
-1.43907
],
[
-2.16584,
5.73267,
-1.58961
],
[
-1.69079,
6.20032,
-2.75939
],
[
-2.29758,
5.63062,
-3.98375
],
[
-2.01233,
5.91631,
-5.16947
],
[
-4.90454,
3.71595,
-2.31395
],
[
-0.594202,
7.2654,
-2.90874
],
[
-3.88985,
4.15045,
-4.61074
],
[
-3.73795,
4.89266,
-0.537141
],
[
-1.8804,
6.04813,
-0.664754
],
[
0.0337911,
7.10337,
-2.02334
],
[
-1.0727,
8.24445,
-2.82889
],
[
-0.0568627,
7.15149,
-3.77811
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_2379"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014734456322969210343651
|
10147344563229692103436511315577997422772997979011570390722859655605830237925715247250146946642098552705992003010554344426003145506529799883826707745958826
| 2025-04-16T15:44:05
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.75072
|
[
[
0.09156764179649265,
1.478429739924485,
-0.30323693939710733
],
[
0.40998158391776857,
-3.0522778540718356,
0.7895952858739517
],
[
-0.70174828419213,
1.8356805734991322,
-0.44619061067476395
],
[
0.8849529503513561,
-0.02484446595545517,
-0.7153125758922355
],
[
-0.9308018174054534,
1.3318287138677494,
0.3637810339810375
],
[
-0.05996214830958428,
-0.46566976614691036,
0.39487049463152885
],
[
2.587189166917193,
-0.7971406399526549,
0.1796149856383351
],
[
-0.6564761597199107,
-0.8102192536890739,
1.0279070552700518
],
[
-0.335671988191634,
0.32820859226930293,
-1.3845377821589206
],
[
-0.3128871870791453,
1.1189630006405173,
-2.8256743927288954
],
[
0.5333611323357363,
0.44384461265374187,
-0.22633807302706832
],
[
-0.06309173568809011,
-0.12939198142378508,
0.08839815944239829
],
[
-0.508183933611052,
0.28093217891479816,
0.1108850491610899
],
[
-2.0351337693899105,
-1.143485401396303,
0.8417969941494857
],
[
1.1344656677849796,
-0.14459066619990402,
2.0790052333061406
],
[
-0.012676715221468217,
0.7677224318664925,
0.026533020797240375
],
[
-2.1286658050931004,
-1.0625940019801363,
-2.1812014169686686
],
[
-0.46995847602267904,
0.9515732231738375,
-0.8057137232938022
],
[
2.408156127553204,
3.9643507150026225,
0.8056139858548308
],
[
-2.219140671471298,
-3.420105192587837,
-0.3769775980800661
],
[
0.22476178785028175,
-0.2993727640985254,
-0.8107482957566611
],
[
-0.08923465300664073,
0.3189004873670406,
0.09246354418307891
],
[
0.731582787675738,
1.0928014367572896,
-0.03360054581506295
],
[
2.931977157030809,
1.5983965333654762,
-1.0299885322572802
],
[
0.2512221304093847,
-1.5831757328963678,
0.7737370330775047
],
[
0.3842948569722522,
-0.5970022912202471,
0.7180488508483629
],
[
0.3621310298276199,
-1.4011895980567481,
0.3581259211913612
],
[
-1.2591418029095751,
-0.3027183047144562,
0.337724411229249
],
[
-0.27588286265661305,
0.4686705621368314,
1.247875808716201
],
[
-0.7362877929489523,
-1.0161163554194805,
0.24787051881890787
],
[
-2.043941018892121,
-1.3144483810243919,
0.9508924067425983
],
[
0.01258478332119896,
0.8402055315363339,
1.232390487213299
],
[
-1.2450094414483717,
-1.52777809016336,
-2.1468657195001795
],
[
-0.18575057269923007,
0.12380972032866172,
0.3307271794238494
],
[
-2.0824093154623378,
-0.5212972386305913,
3.0600270194388712
],
[
1.3069594002807592,
-0.6847799103358277,
-0.36321122965578373
],
[
1.7526686694022264,
1.621782794599066,
-2.5036829120358206
],
[
-1.1998717456982442,
-0.6180468908432049,
0.6722129930254358
],
[
1.3082776690393372,
0.04608606870243346,
0.5554638160938687
],
[
2.110682711205524,
3.3162308181043563,
-1.7430201562843444
],
[
0.6325912112914639,
0.004329771345752142,
0.20586761413975427
],
[
0.027337555016908075,
-0.4277916550307812,
-0.024411085101072642
],
[
0.7146968056168471,
0.6878240704296493,
0.37207268428786994
],
[
0.2762185008208037,
0.6989556359009318,
0.0744951940908291
],
[
-1.2981868420616691,
-2.3500959288406995,
-0.6066464679277389
],
[
-0.14241942551760128,
1.280255785098774,
-0.8174480498093026
],
[
-1.4860184581070885,
2.970445453601026,
-1.2835341113536587
],
[
1.6022299201502888,
-3.8641059160156215,
-0.2411915795361385
],
[
0.9353073478007251,
0.8577853392576344,
0.8015290872673949
],
[
0.11876170499359368,
0.3321924524946504,
-0.7867332550165124
],
[
0.9352900021591648,
-0.835964522174856,
0.5620898511698793
],
[
-1.25291471758945,
0.6905820274377272,
0.3050716746331414
],
[
-0.36554465208667464,
-1.0785693378571148,
1.5969178174224659
],
[
-0.31435289379098535,
0.5023080975325217,
-0.8665362154247743
],
[
0.4895330325234068,
-0.6352667765021305,
-0.22097349973352592
],
[
-0.40482429104087103,
0.6478423666333025,
0.642478226980799
],
[
-0.8077995366914207,
0.4495079646231593,
-0.42361699274827114
],
[
0.04257804278918717,
0.28074094321659654,
0.04769834608545751
],
[
-0.14104695162914752,
-0.5672284974820997,
1.156065327937865
],
[
0.563668304551861,
-0.6559124263692029,
0.11753970454567494
]
] |
[] | null | null | null | null | null | null | 4.707898
| 1.756898
| null |
CO_1552196903420199496929843
|
1552196903420199496929843330509145904551801838744050488153725972289821151181015313860444357667028276422290161909697799175259277271920375429074542310409068
|
7186403011648977859841786707438828685784694475942546590218151334102675473769678845408815266851923451204134158737515015817565519540433102866200296522080953
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.130627,
-2.5951,
-4.81169
],
[
1.12287,
-2.90238,
-4.53273
],
[
1.53009,
-4.00463,
-3.78568
],
[
0.455827,
-4.55071,
-3.18771
],
[
-0.887291,
-4.24439,
-3.30039
],
[
-1.15124,
-3.16991,
-4.19137
],
[
0.452208,
-5.59707,
-2.33138
],
[
-0.791622,
-5.83263,
-1.91504
],
[
-1.66878,
-4.99604,
-2.39915
],
[
-2.40936,
-2.69662,
-4.36952
],
[
1.89555,
-2.36576,
-5.04322
],
[
1.30192,
-6.07409,
-2.04957
],
[
-0.928697,
-6.68738,
-1.2517
],
[
-2.97328,
-3.38753,
-3.9763
],
[
-2.73445,
-2.43172,
-5.38693
],
[
-0.628574,
-0.120483,
-6.43305
],
[
0.226146,
0.960352,
-6.14869
],
[
-0.118009,
1.97703,
-7.03817
],
[
-1.21779,
1.90714,
-7.96762
],
[
-2.00872,
0.893453,
-8.13424
],
[
-1.79043,
-0.226956,
-7.18937
],
[
-2.50263,
-1.23471,
-7.10228
],
[
1.02093,
0.848489,
-5.22868
],
[
-3.15687,
0.799579,
-9.16552
],
[
-0.500088,
-0.851375,
-5.76486
],
[
0.197955,
2.952,
-6.98603
],
[
-1.3915,
2.92738,
-8.45063
],
[
-4.05493,
0.540907,
-8.67344
],
[
-2.91311,
0.114446,
-10.0465
],
[
-3.13785,
1.85132,
-9.59938
],
[
-4.92844,
5.68978,
-5.50682
],
[
-4.44822,
6.16495,
-6.66254
],
[
-4.6752,
5.80663,
-7.8929
],
[
-5.62558,
4.8209,
-7.95076
],
[
-6.30021,
4.28768,
-6.87378
],
[
-5.95869,
4.74065,
-5.52986
],
[
-6.31231,
4.23333,
-9.00233
],
[
-7.34392,
3.48539,
-8.56899
],
[
-7.42975,
3.50005,
-7.25752
],
[
-6.40002,
4.23499,
-4.27447
],
[
-3.8777,
7.08302,
-6.56842
],
[
-6.21916,
4.62904,
-9.93854
],
[
-8.04235,
2.90951,
-9.22512
],
[
-7.11012,
3.50704,
-4.16131
],
[
-6.03054,
4.9936,
-3.58783
],
[
-2.82235,
3.57488,
-3.50054
],
[
-1.66764,
3.34355,
-4.28163
],
[
-1.20097,
2.14207,
-4.01897
],
[
-1.97106,
1.00015,
-3.62802
],
[
-3.21744,
1.18939,
-3.13543
],
[
-3.5949,
2.59867,
-2.89798
],
[
-4.42046,
2.87012,
-2.04631
],
[
-1.20912,
4.1603,
-5.12449
],
[
-4.18063,
0.193436,
-2.59826
],
[
-3.2389,
4.52646,
-3.48025
],
[
-0.313985,
1.84834,
-4.47496
],
[
-1.32953,
0.0925228,
-3.52363
],
[
-5.21387,
0.492907,
-2.82082
],
[
-4.07237,
0.263145,
-1.53883
],
[
-4.08839,
-0.790506,
-3.02608
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6408"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050172899430076744578835
|
10501728994300767445788358868986481538093900138608653300276333110637351510556340059606939138431404507740166502232257569843079600191172509510420980310559447
| 2025-04-16T18:16:44
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.741058
|
[
[
1.1426918382949218,
0.3921008293153979,
2.4349681529949403
],
[
-2.600380527323753,
0.7524756129350438,
-2.811498667163791
],
[
0.6572263587173909,
-0.31366513910312194,
0.7386207817388044
],
[
-2.4157231636838574,
0.9731858925578932,
-0.27280748040798297
],
[
2.4481942046846212,
-0.6303579599405834,
1.5911417187829067
],
[
-0.8221964191864176,
-1.0952731906796234,
-0.10940373137184564
],
[
0.41402225111922586,
0.7868590109178242,
0.9616987414346261
],
[
-0.16602814460420126,
0.43921766276754853,
0.18257978942201872
],
[
-0.9481951594799812,
0.5528749790910034,
-1.9050371212777408
],
[
-0.8849225954786257,
0.5719204935241439,
-0.8755212577529772
],
[
1.5152328549049185,
-0.5918896633703671,
0.7627095414555838
],
[
0.10845492477850067,
-0.43885340429478353,
-0.8253056254360902
],
[
0.5410625971884818,
-0.9232651361475304,
0.8382151191672967
],
[
-0.14720465438303176,
0.029926435383877393,
-0.6478510394540826
],
[
1.3387669704918441,
-0.633840097483801,
0.03848516520663357
],
[
0.6812890999718301,
-0.5663785610456481,
-0.5563961443277315
],
[
0.22629470892316772,
0.597886918939819,
1.695831338419719
],
[
0.03448261505250492,
0.473752835113981,
-0.12380451663619364
],
[
-0.6384193468557037,
-0.2530889550823052,
0.7736372956385333
],
[
0.8604045311332303,
-0.22731376536483164,
-0.4306129236305538
],
[
-0.32781658077004155,
0.35537750428614157,
0.7018697036830517
],
[
-0.7101782659904052,
-0.37926071815043233,
-0.740346673074048
],
[
0.5651903845987718,
-0.20080355408624298,
-1.2415663315986647
],
[
0.16438291050221276,
1.1974216738278607,
1.4267874285892688
],
[
-0.4713591365786682,
0.0006842378590370704,
-0.5703550493733324
],
[
-0.1350006946222878,
-0.15465330651003667,
0.38382435644493074
],
[
0.6285930409118291,
-0.050522216531464145,
-0.16835723062470212
],
[
-0.5072949694810898,
0.7451123880927232,
0.042559439588613815
],
[
-0.6887130345596115,
-0.5935244900874194,
0.33906002562938736
],
[
-0.02161097818400354,
-0.7019087313765621,
-1.3676387908688594
],
[
-0.40552548860094356,
0.5431440741757102,
-0.9917067013338365
],
[
-0.3110611246638913,
-1.5676080195960551,
0.47957663426783065
],
[
1.0719779940642247,
1.8815684682467397,
-0.2695226495375131
],
[
-0.033919315342836216,
1.0480887092253879,
0.24414424137072988
],
[
1.9194340037727378,
-1.1716894145732488,
-1.8418512854841866
],
[
-1.595165907624882,
1.711893402504499,
3.043518305083915
],
[
-0.7093760300682442,
-2.528396114848768,
-1.3225401228122424
],
[
0.8437874065185231,
1.345904701993882,
0.9319032656445285
],
[
0.004948104439681089,
0.3183671088890633,
-0.19507168683266257
],
[
-0.14631872574034263,
-1.304392245329844,
0.07017699662440803
],
[
0.019743242864901086,
0.27046408423319496,
1.1944468963002801
],
[
0.4625909147699683,
0.9301643650781146,
0.19072139992935505
],
[
-1.2325509343977312,
-1.48612686836684,
-0.07939663875471314
],
[
-0.3340254531665285,
-0.12273385691088799,
-1.6061110074493916
],
[
0.8528505042337471,
0.3782737511456548,
0.18031748412152473
],
[
3.7543990695575102,
1.514755849762012,
0.8098896864994293
],
[
-3.278811932848534,
0.8393425858687121,
1.099262688238478
],
[
-1.3778120096439386,
-0.1949927641635635,
0.6239183905113452
],
[
1.324287696199436,
-0.37097470517710696,
-0.18145188907956428
],
[
1.3830980939094208,
0.11696296196379705,
0.42277312728636557
],
[
-2.667165583741057,
-1.2259292357321108,
-1.5549196827947414
],
[
-0.7007769282647567,
-0.7119258393775991,
-0.03534248186874978
],
[
2.348183571858683,
-0.5039255786080137,
-2.3041690063995808
],
[
-1.4488294026019402,
-1.2337174287926573,
-1.041883305957213
],
[
-0.04767883223870224,
-0.13942339957910932,
0.6060567161146908
],
[
0.06703353273265403,
-0.18789492763711438,
0.24983447908456577
],
[
-0.7571372541043577,
0.21040826945918537,
0.37384931162467727
],
[
-0.5982121497190734,
0.6335018574733763,
-0.43348232638565604
],
[
1.538515042289147,
0.27511791986380657,
0.42483335586268267
],
[
0.21226295218301375,
0.6175959041626388,
0.6467279091630573
]
] |
[] | null | null | null | null | null | null | 4.12867
| 1.59029
| null |
CO_9023926506031590738597666
|
9023926506031590738597666178826359955040384484879543206332387067499945368463440661371617243265429997860084484259095127428422199310258577819993250323292344
|
11066498203937212800102588532154065264844780313567258532601950032962188589640719337487881964784263546416784104969917982521144652042402772673898897505276472
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.83309,
-0.643637,
-7.74683
],
[
-7.20022,
-0.231724,
-6.48415
],
[
-8.38077,
0.37726,
-6.24594
],
[
-9.10647,
0.551901,
-7.33368
],
[
-8.86779,
0.237123,
-8.66391
],
[
-7.58398,
-0.369391,
-8.80693
],
[
-10.3929,
1.1584,
-7.41283
],
[
-10.7203,
1.25738,
-8.75694
],
[
-9.81537,
0.649972,
-9.49498
],
[
-7.23256,
-0.892163,
-9.97693
],
[
-6.63577,
-0.352905,
-5.6098
],
[
-10.7901,
1.67246,
-6.60449
],
[
-11.5239,
1.90347,
-9.20678
],
[
-7.91073,
-0.770381,
-10.7028
],
[
-6.37304,
-1.33013,
-10.1864
],
[
-4.03958,
-1.29627,
-7.91456
],
[
-3.34646,
-0.794565,
-6.87726
],
[
-1.96996,
-0.764453,
-7.07025
],
[
-1.32836,
-1.41561,
-8.10702
],
[
-2.01091,
-2.13588,
-9.02887
],
[
-3.45372,
-1.91039,
-9.06626
],
[
-4.17141,
-2.21492,
-10.0025
],
[
-3.90151,
-0.402689,
-5.81276
],
[
-1.43568,
-3.2281,
-9.99036
],
[
-5.06947,
-1.22833,
-7.78419
],
[
-1.43029,
-0.171526,
-6.43447
],
[
-0.261041,
-1.40598,
-7.99893
],
[
-0.509858,
-3.74455,
-9.62224
],
[
-1.22142,
-2.83001,
-11.0081
],
[
-2.25395,
-3.9235,
-9.80275
],
[
1.83943,
2.23496,
-2.88524
],
[
2.5363,
2.17177,
-4.06187
],
[
3.77169,
2.58419,
-4.22229
],
[
4.13165,
3.51525,
-3.28812
],
[
3.37378,
3.96188,
-2.17716
],
[
2.28106,
3.11231,
-1.9747
],
[
5.18756,
4.4509,
-3.34901
],
[
5.02376,
5.32767,
-2.33174
],
[
3.96182,
5.05549,
-1.57519
],
[
1.54597,
3.42118,
-0.827531
],
[
2.11918,
1.61627,
-4.95131
],
[
5.88939,
4.2165,
-4.04611
],
[
5.7474,
6.21417,
-2.19259
],
[
2.01387,
3.66704,
0.0816615
],
[
0.620344,
2.9268,
-0.718708
],
[
-0.999304,
1.18125,
-2.33429
],
[
-1.53395,
0.771508,
-3.50555
],
[
-2.87914,
0.588055,
-3.39907
],
[
-3.56683,
0.768131,
-2.20398
],
[
-2.99396,
1.26293,
-1.05737
],
[
-1.51978,
1.70275,
-1.12977
],
[
-0.87205,
2.39114,
-0.34208
],
[
-1.01029,
0.749319,
-4.58277
],
[
-3.63717,
1.26156,
0.30978
],
[
-0.0203823,
1.50168,
-2.57145
],
[
-3.35993,
0.338026,
-4.28849
],
[
-4.53404,
0.304279,
-2.26445
],
[
-3.04165,
0.632532,
1.02992
],
[
-4.71813,
0.860689,
0.184261
],
[
-3.7661,
2.2775,
0.638854
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18619"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1014954543514518313231584
|
10149545435145183132315840150753686455048102313983451429945984739570699547452174679167340319618746992702826041869712178918883481183642097025790931617153771
| 2025-04-16T21:22:14
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.137861
|
[
[
-1.0363630555306673,
-0.829754782496291,
3.4543975259524267
],
[
0.7668421405573105,
0.3718007913564133,
-3.570348803372222
],
[
-0.1117028961606551,
-1.4884251658735717,
2.5351392330053106
],
[
-2.340065811608492,
-0.21994013313757477,
0.20302726533426543
],
[
0.45567434019782366,
1.7300369435765068,
-0.3017278685813667
],
[
0.5858056795931139,
1.117770487783251,
-3.8256202738038443
],
[
3.9184584838446246,
-1.5290703404595978,
-0.2929284246178583
],
[
-0.45508025197438556,
-1.1106110742292632,
0.6638307117414511
],
[
-1.288299826372334,
1.828876745597129,
-0.7094627582760455
],
[
-1.508324953153554,
-1.482744468262594,
2.906687211635983
],
[
0.048046559839779276,
0.6347247252033731,
0.3882960628391599
],
[
-0.33306493826513034,
0.13785188445375182,
-0.012279456665634883
],
[
-0.18531432981399013,
-0.330264918076269,
0.6205880273317796
],
[
1.1808435769066639,
-0.1728146268646441,
-0.5337947733747423
],
[
0.2918339146354073,
0.7812693779250378,
-0.9736932525735301
],
[
-0.9100997942033102,
-0.5475065030281099,
-0.5259935710830256
],
[
0.5505246446595912,
-1.5565935372053041,
-0.288379963759725
],
[
1.006797409491243,
0.9254420141633402,
-0.5454987450175124
],
[
-0.8884264150737937,
0.44355840956799786,
-0.32072915162852855
],
[
0.8366540114268755,
-1.781739964657184,
0.6519879749661991
],
[
-0.9282736901480488,
0.22627692964056845,
0.9311053661327576
],
[
1.604966195106416,
2.021877362827499,
-1.528372178386798
],
[
-0.006360473303723411,
0.06803047348132867,
0.3430256729310966
],
[
-0.20361745078835247,
0.1024190751565771,
-2.3719687828481586
],
[
0.6495986128412765,
0.815930306172782,
0.12572988284938
],
[
-1.9143604036163686,
-0.44307706801470126,
-0.3566688873003013
],
[
-0.27462400272037885,
-0.47450737052185127,
-0.42426702066574096
],
[
-1.1475399451110084,
1.1037768914545298,
1.914841745169665
],
[
1.382005318491126,
0.4926292295419092,
0.48281593282920493
],
[
-0.06439179152302989,
-1.3382466012450371,
0.5467389583890694
],
[
1.0552784776521063,
0.5395231715000107,
-0.12948478060613236
],
[
-0.554900082743161,
-2.020546084837751,
0.5846131667358476
],
[
2.513010530784838,
-2.037557822797954,
0.07452034527109144
],
[
-0.06723170668747974,
3.8837888827761002,
-0.7772495254934527
],
[
-2.4392915541538294,
1.066748283133813,
0.5273248490727738
],
[
-0.68566887446579,
-0.611550948078896,
0.0448246069199652
],
[
1.4278281670828825,
-1.698897180565491,
0.4006184066035524
],
[
-0.44280387416012756,
-1.2319004728392224,
-0.5356247385593473
],
[
-1.6034050873659946,
-0.0015786962209634369,
0.10843974734213546
],
[
0.3018349779180011,
-0.8207350488849677,
-0.12721683797213132
],
[
0.619009573949798,
0.7946862316718813,
-0.2013451717439614
],
[
0.13580596603172182,
0.5496790446335297,
0.08521089780570468
],
[
-0.061320745684789874,
0.27729262967442136,
0.03378917966703054
],
[
-0.8204878734927343,
0.4056369343479681,
0.02498847814450904
],
[
0.5757538803089564,
0.9071857264211903,
-0.12693930770716752
],
[
1.1129917635334057,
-0.6060437068835206,
-1.0143514363907264
],
[
-1.3173754580376817,
-1.9917913475412679,
2.6580808039738826
],
[
-0.5024425262546134,
-0.4368803375673065,
0.2905048048508541
],
[
-1.1185553780638517,
-0.532307384610952,
1.0912750202999888
],
[
0.9674184667391144,
-0.639993463827295,
0.6606000860008571
],
[
-1.2805723430572484,
1.5186889739857956,
-1.169287043217156
],
[
-0.055746290128368604,
0.6785528250157027,
-0.028354269796961387
],
[
1.376242229082737,
2.1079160813766658,
-0.9196832611653413
],
[
0.991815111593588,
0.2885894123815649,
1.2308684071663882
],
[
0.8285275783559043,
0.08230723740852096,
-0.045567867660821375
],
[
-0.6960285588876417,
0.9352813293383847,
0.11175753493156984
],
[
0.5952590542434432,
0.6416456361859076,
-0.8381500730114458
],
[
0.38106986856516506,
-2.313735127720052,
-1.2762012413840684
],
[
0.15821306579923636,
0.5036003478287593,
0.6684880165003749
],
[
-1.0763664413789646,
0.26541997166747794,
-0.592904383401641
]
] |
[] | null | null | null | null | null | null | 4.216418
| 1.777135
| null |
CO_2962774470489545779819151
|
2962774470489545779819151345601074555158483219349189213053162598482992560013839296095378818577819559085605100668409932323227997970430207074600508641000654
|
12013616728157820871497319327933428488903587567662766172643155786832552734450452839301481803951198589712112725799861133919633597525039855197974487122762439
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.79091,
-3.35752,
-6.01454
],
[
-1.78027,
-4.19447,
-5.74598
],
[
-1.59959,
-5.13503,
-4.87246
],
[
-2.65432,
-5.22562,
-4.04261
],
[
-3.8566,
-4.48353,
-4.13646
],
[
-3.83158,
-3.37884,
-4.99563
],
[
-3.09483,
-6.17891,
-3.12179
],
[
-4.35954,
-5.95893,
-2.7606
],
[
-4.86498,
-4.93801,
-3.33531
],
[
-4.72801,
-2.40264,
-5.25281
],
[
-1.05695,
-4.28239,
-6.58234
],
[
-2.49101,
-6.94318,
-2.80815
],
[
-4.91005,
-6.66554,
-2.17633
],
[
-5.63572,
-2.3722,
-4.73296
],
[
-4.67469,
-1.92511,
-6.13962
],
[
-2.13684,
-0.996197,
-7.02617
],
[
-0.848979,
-0.55678,
-6.92981
],
[
-0.6293,
0.705605,
-7.37244
],
[
-1.64345,
1.52053,
-7.79861
],
[
-2.94423,
1.08649,
-8.05508
],
[
-3.22851,
-0.333736,
-7.56581
],
[
-4.35741,
-0.926691,
-7.39529
],
[
0.0784904,
-1.26849,
-6.51859
],
[
-4.08505,
1.96301,
-8.44419
],
[
-2.42875,
-2.04052,
-6.71973
],
[
0.350056,
1.07134,
-7.15734
],
[
-1.35126,
2.58871,
-7.81328
],
[
-4.34001,
2.45099,
-7.56319
],
[
-5.01398,
1.41637,
-8.83688
],
[
-3.83017,
2.83578,
-9.14666
],
[
-2.24233,
4.77353,
-5.31221
],
[
-1.01004,
5.38649,
-5.38485
],
[
-0.731893,
6.6815,
-5.45708
],
[
-1.82063,
7.34143,
-5.61429
],
[
-3.09032,
6.89618,
-5.67855
],
[
-3.32403,
5.54994,
-5.35915
],
[
-1.91401,
8.76702,
-5.72469
],
[
-3.22289,
9.08015,
-5.74404
],
[
-3.95025,
7.98126,
-5.73421
],
[
-4.53842,
5.04275,
-5.05949
],
[
-0.271698,
4.5801,
-5.26106
],
[
-1.07578,
9.31308,
-5.82297
],
[
-3.61142,
10.0803,
-5.83874
],
[
-5.28957,
5.69295,
-5.09593
],
[
-4.714,
4.057,
-4.76624
],
[
-1.85009,
2.28753,
-4.17282
],
[
-0.705787,
1.605,
-4.61935
],
[
-0.559141,
0.316378,
-3.98748
],
[
-1.51921,
-0.208895,
-3.14376
],
[
-2.68875,
0.453912,
-2.83828
],
[
-2.86956,
1.69392,
-3.45436
],
[
-3.97652,
2.26511,
-3.44577
],
[
0.144743,
1.92164,
-5.39674
],
[
-3.85909,
0.1498,
-1.93843
],
[
-2.1974,
3.16243,
-4.66711
],
[
0.171527,
-0.335285,
-4.35977
],
[
-1.41031,
-1.20366,
-2.63878
],
[
-4.02834,
1.07174,
-1.18274
],
[
-3.78759,
-0.88045,
-1.54221
],
[
-4.7208,
0.10752,
-2.56153
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9834"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1050185868490674972966181
|
10501858684906749729661813146650200103527520535722678451641853760178997001303425008507427953048625916031923646158650337985530464451808599156027158744791231
| 2025-04-16T18:02:06
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.414945
|
[
[
-1.0407992033596982,
-0.8229769730566283,
0.7909135546325298
],
[
0.2000572578581138,
0.12899476623205564,
-2.8729109111078115
],
[
-1.2316619702677691,
-0.31718456977569404,
1.6681216760272397
],
[
2.074200490593955,
-0.09735544874410483,
2.069495485320741
],
[
0.023563056685192645,
-0.3048323047796101,
-0.2022211266427534
],
[
-1.6927308049908265,
0.3204082572596642,
-1.5514679001242542
],
[
0.5703333673213822,
-0.206798207809461,
1.2296368666156117
],
[
-0.2710377913277998,
-2.6035677889604467,
-0.17485013790173798
],
[
-0.6875465401646856,
1.7354140924601804,
-0.12241556438825765
],
[
0.370463876033158,
-1.223253670521444,
2.6849535391610804
],
[
1.1803709081741474,
0.8996967456775579,
-0.18625446358655498
],
[
-1.2381492402112977,
0.7470897912305903,
-2.2042147469087134
],
[
0.3831561156038225,
0.8899571679414846,
-0.34892232377949933
],
[
1.1302853681689624,
0.3641630717364017,
-0.39761717697259236
],
[
-0.2216573516520383,
0.7076718207849508,
-0.7243279730931688
],
[
0.6454139768148692,
-2.2662340883073417,
0.9658530225883029
],
[
1.445607449682126,
0.3692288663540691,
1.3083774064783085
],
[
1.1219768058616086,
-0.04146102683681179,
-1.8667639631750774
],
[
-1.2561713617923844,
1.8400863664554323,
0.20013227775786183
],
[
1.9900047464605632,
0.08805211389327156,
-0.05060460832887527
],
[
-4.026539176406463,
-0.2539649099810973,
1.1622620583852596
],
[
2.737744999249662,
1.629163365082947,
-1.0469395604720222
],
[
0.13932496306325495,
-0.771646883269496,
-0.045648958535115476
],
[
-0.16744398259655563,
-2.1882003833382244,
-0.03343420111250028
],
[
0.5596137608371555,
1.8821105195454975,
-1.1136899256062054
],
[
-2.09648530358847,
-0.6914926736196396,
0.7539890201611746
],
[
-0.6962367065863644,
-1.7177172016583484,
0.10043907017247601
],
[
0.7008853385245081,
1.2270046655088456,
-0.965271943596035
],
[
-0.26672653211800285,
-0.5187734477835768,
0.280408340539679
],
[
-0.3988031852142736,
1.3084988259692303,
0.8437743972873528
],
[
3.3422275983927614,
-1.0859845996241162,
0.07425625787833683
],
[
-1.0731921889734413,
0.34817212478201903,
-0.7360666360190593
],
[
3.7825553822201656,
-3.4168789032576328,
1.3089931767536969
],
[
-3.7107053984672724,
1.0553044961144464,
-1.3128786004631903
],
[
1.5079910495535196,
0.45481139453020186,
-0.02058593749600132
],
[
-2.8272528461108766,
-0.49252949210293784,
1.391454356731065
],
[
0.7388072473855768,
0.59721911173975,
0.20083911265144147
],
[
-2.8173701668319318,
1.039047293562114,
0.036797130734095185
],
[
2.2972567682378267,
0.12213629955913784,
-0.03888676017285697
],
[
-0.6141658035441018,
-1.0551657309819646,
-0.3596345583660628
],
[
-0.8300496584028152,
0.7774533367817855,
-0.09783679029740142
],
[
0.4510343810804602,
1.0444764793704686,
-0.08521263236986071
],
[
-0.3830338288308229,
1.0517312939530377,
-0.36438032589694375
],
[
-0.0036230491988426135,
0.8327902697693326,
-0.346709887198491
],
[
-0.4341050349176686,
-0.749483489765903,
0.0012690635098820309
],
[
-0.16438291050221276,
-1.4989886615837564,
0.5688980154822725
],
[
-0.7302905373795004,
0.5233526971554795,
-0.7848425800864467
],
[
-0.026230903085364937,
0.3216649489907034,
-0.112500795672426
],
[
-2.196326816409196,
1.5172059216323954,
-0.38669939653354
],
[
1.700015974446126,
0.736764798091859,
-0.6559774725250538
],
[
-1.4696094811911042,
-0.1480090585103878,
-0.5665129897677399
],
[
2.11255604049403,
-0.127339124745131,
0.45332400576641146
],
[
0.34901078655145645,
0.014994049569812018,
0.30544894233707653
],
[
-0.1794237499401335,
-0.4577991812889527,
-0.6737177274307865
],
[
0.44910467845688373,
0.8249673854256655,
-0.2783216598599824
],
[
0.7846647872604542,
-0.6366717734685097,
0.2290496304439724
],
[
-0.13238020182357496,
-0.9579954469615154,
0.14510583175424305
],
[
-0.504016643226205,
-0.1267034069819483,
0.35700539274656984
],
[
1.0517139483114775,
-0.6394600853493179,
-0.0931885920002968
],
[
-0.4518019257195006,
0.018872448294473276,
1.6907230469802288
]
] |
[] | null | null | null | null | null | null | 5.262723
| 1.858622
| null |
CO_5930770097456838390048239
|
5930770097456838390048239536992231790876535734656477912960208137933761634748098271002505040165581147988911088390112236619300056639275299142035029489681414
|
10738654820581299900714364661352781290628166639352342090795937763223512562366675968664490890111906549130284761057038467979836016327982566599080899479004773
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.87796,
-3.04634,
-5.48213
],
[
-0.774508,
-3.01889,
-4.70004
],
[
-0.536851,
-3.51371,
-3.52964
],
[
-1.69572,
-4.0568,
-3.06954
],
[
-2.86641,
-4.37577,
-3.73488
],
[
-2.93362,
-3.77663,
-5.03305
],
[
-1.86011,
-4.48052,
-1.73842
],
[
-3.11873,
-5.02363,
-1.70535
],
[
-3.68222,
-5.15209,
-2.89741
],
[
-4.02655,
-3.84315,
-5.91752
],
[
0.0407772,
-2.69336,
-5.29764
],
[
-1.17029,
-4.63254,
-0.914175
],
[
-3.48947,
-5.66507,
-0.869211
],
[
-4.94543,
-4.16859,
-5.544
],
[
-4.05715,
-3.16141,
-6.64813
],
[
-2.29306,
-1.14676,
-7.77659
],
[
-1.06377,
-0.55057,
-7.86364
],
[
-1.06038,
0.820275,
-8.12796
],
[
-2.1645,
1.3514,
-8.74856
],
[
-3.42377,
0.727924,
-8.79031
],
[
-3.45837,
-0.65897,
-8.25915
],
[
-4.54926,
-1.32936,
-7.99999
],
[
-0.00467178,
-1.07456,
-7.54843
],
[
-4.68755,
1.51367,
-9.05775
],
[
-2.32955,
-2.07911,
-7.1624
],
[
-0.0726834,
1.18512,
-8.38543
],
[
-1.98473,
2.47044,
-8.98614
],
[
-5.50807,
0.859488,
-8.57949
],
[
-4.83387,
1.78732,
-10.122
],
[
-4.53005,
2.42025,
-8.53955
],
[
-2.26054,
4.7484,
-4.97312
],
[
-1.03546,
5.33686,
-4.9144
],
[
-0.915826,
6.67636,
-5.16655
],
[
-2.04107,
7.20906,
-5.36031
],
[
-3.39155,
6.71904,
-5.48757
],
[
-3.35812,
5.36799,
-5.33094
],
[
-2.19652,
8.51446,
-5.61118
],
[
-3.49116,
8.74803,
-5.75751
],
[
-4.34045,
7.70951,
-5.69766
],
[
-4.46993,
4.60262,
-5.26374
],
[
-0.150982,
4.67011,
-4.71985
],
[
-1.4221,
9.1274,
-5.49845
],
[
-3.84569,
9.74573,
-5.75545
],
[
-5.36861,
4.87544,
-4.88971
],
[
-4.26128,
3.68237,
-4.90508
],
[
-2.43824,
2.14535,
-4.22097
],
[
-1.1579,
1.60487,
-4.20785
],
[
-1.05337,
0.415747,
-3.5277
],
[
-2.09544,
-0.308891,
-3.00374
],
[
-3.40726,
0.143417,
-3.19634
],
[
-3.58154,
1.45175,
-3.87304
],
[
-4.74471,
1.90066,
-4.13276
],
[
-0.227907,
2.11873,
-4.8209
],
[
-4.68053,
-0.353502,
-2.63725
],
[
-2.52138,
3.08846,
-4.62567
],
[
-0.15877,
0.00745816,
-3.69587
],
[
-1.77148,
-1.0761,
-2.33445
],
[
-4.61575,
-1.43965,
-2.55058
],
[
-5.60417,
0.0347332,
-3.1538
],
[
-4.71309,
0.164238,
-1.71104
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9261"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.