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_4917579956835908086464575 | 4917579956835908086464575596424826407835943819086141904941773962840878973334332883979372441127807882230048890006508300545481444149679126365209571611621066 | 2025-04-16T17:56:28 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.903417 | [
[
-0.101744,
0.287467,
-0.113702
],
[
-0.71284,
0.685645,
-0.254907
],
[
0.184887,
-0.116696,
-0.485498
],
[
-0.232005,
0.359685,
-0.132763
],
[
-0.2707,
0.247878,
-0.157416
],
[
-0.908169,
0.04835,
-0.28387
],
[
-0.... | [] | null | null | null | null | null | null | 5.438205 | 1.515848 | null | CO_9541923788625018552639619 | 9541923788625018552639619567911128895179780206420142251369902575395593526127490485534232678888614448490296457599798481486600674442260885113935231242690990 | 11485219646174831898759502009990553406880194525652995192232927178526062101901304187837149425927944789607950245555439207186229636030519173533908693816747045 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.78953,
11.17483,
13.93718
],
[
6.46875,
8.96155,
4.34566
],
[
6.15573,
6.31361,
4.2912
],
[
0.32926,
1.58712,
14.32978
],
[
7.42474,
1.04656,
1.68646
],
[
9.32383,
9.33296,
8.76195
],
[
6.88545,
4.19775,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_20853"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4916383085114788227687065 | 4916383085114788227687065982794611856047277155193741016000864053835136990432881428472497872253814299423250947887779406003288370321211006191677419478447158 | 2025-04-16T16:06:34 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,304.918945 | [
[
0.542128,
0.479193,
-0.714192
],
[
0.470037,
0.450156,
0.871587
],
[
-0.265422,
-0.268664,
0.380624
],
[
1.112524,
0.621355,
-0.293637
],
[
0.160792,
0.043678,
0.483555
],
[
-0.188581,
0.768509,
0.081762
],
[
-0.10... | [] | null | null | null | null | null | null | 5.717398 | 1.553142 | null | CO_4145418147755382633124546 | 4145418147755382633124546633769173981789668521270052771740247656866318493171179640896182600074994932269893705507147297349742448913710417164995306428698550 | 12447445039432758827846788677835049414046291987216538632616793300915237984108176596905638431739157177142063148780815821764515184778024833983725027159756082 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.31581,
11.25147,
13.40077
],
[
7.17711,
9.06864,
4.06366
],
[
5.93033,
6.74281,
4.08157
],
[
1.86965,
2.57103,
0.4528
],
[
7.57503,
1.89881,
1.99269
],
[
8.81522,
9.30748,
9.05395
],
[
5.00978,
6.67883,
1... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_711"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4916497486753931617480653 | 4916497486753931617480653363421269714162830054641953704449517519539843951175220967763787710495729284097487072381154634668374560744931476997496519558990187 | 2025-04-16T18:22:48 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.416691 | [
[
1.86210542,
-1.53727037,
1.11624778
],
[
-1.73350107,
1.10370247,
-0.42358266
],
[
-0.11608891,
0.51966786,
-0.72326956
],
[
-0.04238645,
-0.12489003,
-0.04298403
],
[
0.35313373,
-0.51755438,
0.22515394
],
[
0.3230128,
0.1667... | [] | null | null | null | null | null | null | 2.660197 | 1.104425 | null | CO_6192969809263969786380193 | 6192969809263969786380193772332183155090122616692259670538372201219744201507095949709527804729248342052670350257573212709357383061062630704417280136171509 | 9117790105190942317774571751412220234313321508011226606274636285007825436272392354707722138502921348965007057877859127280974699594365698903148068914401465 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.32837376,
7.76172084,
7.28717881
],
[
10.44205551,
7.35085322,
7.12059057
],
[
8.25513859,
8.02053312,
7.68695351
],
[
9.8767992,
6.06137171,
4.33211431
],
[
10.58870459,
0.0211491,
3.61771484
],
[
-0.00706596,
2.47305335,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_688"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4916944581835672665623348 | 4916944581835672665623348652780655618033640762507317528888444380568679161898157938536837844834030132613702550733950528937685708000922674641207446354900763 | 2025-04-16T21:27:46 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.608961 | [
[
-0.01244,
-0.344302,
-0.113288
],
[
-0.02789,
0.31275,
0.454995
],
[
0.106145,
-0.04293,
0.405151
],
[
0.071428,
0.18064,
0.464618
],
[
-0.509089,
-0.354846,
-0.084796
],
[
-0.173552,
0.104229,
0.243449
],
[
0.1737... | [] | null | null | null | null | null | null | 2.914064 | 0.876643 | null | CO_9457111406656866768894544 | 945711140665686676889454476380528381163616948077098816859022160497211008780722366586643297822022325594058594610981142897267411072533239363590936081918096 | 325149715375221419065759769392272794175535171855771278113489096771349856392327767858812168751742895466828562752244376089232339213527451287963092818531979 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.53701,
5.24226,
-1.28265
],
[
3.92759,
4.35797,
-0.89268
],
[
7.10914,
7.80152,
-3.27399
],
[
0.97483,
10.38065,
-1.24151
],
[
-0.16748,
10.87705,
-4.31051
],
[
-3.35783,
11.01696,
-0.39736
],
[
4.47064,
7.8... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_test_4290",
"lips_10233"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4916009176884245297115104 | 4916009176884245297115104130701790663643826473427485086311138127159553567298040669394487565061358804832650788120801247187573163751073700256924339377659897 | 2025-04-16T17:24:18 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.422414 | [
[
0.440134,
-0.109744,
-0.066466
],
[
0.190417,
-0.002907,
-0.448948
],
[
0.02056,
-0.010651,
-0.407181
],
[
-0.301696,
0.107237,
0.190563
],
[
0.127126,
0.221635,
-0.296104
],
[
-0.312074,
0.404529,
0.228454
],
[
0.... | [] | null | null | null | null | null | null | 2.078757 | 0.80949 | null | CO_1580827927074105388954780 | 1580827927074105388954780737241485182441020692185360124400876796226019660035244809361349249485636457001457240710192276265207591618824927033932440809727903 | 2565081935472259400504459968196198845458415193998826564453566867789205175036290041143082692814724891314008611508262830661408762334050674009617143631323881 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.80794,
6.76348,
-2.69793
],
[
3.05375,
3.71587,
-0.44904
],
[
6.32489,
8.67375,
-1.8899
],
[
0.91767,
9.64036,
-1.14847
],
[
2.45202,
0.42725,
-0.51603
],
[
-2.58306,
10.86731,
0.06436
],
[
3.52913,
7.04954,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_5061",
"lips_20k_train_16870"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4916668973306659839616356 | 4916668973306659839616356856549827081549529729856923145761885689570855773539686293417916463638250053048056622003416001754578424053622242282443938015742094 | 2025-04-16T15:44:34 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.060065 | [
[
-0.68996176,
0.06715805,
-3.11859486
],
[
0.56303448,
-0.3113204,
1.4918389
],
[
0.22109437,
0.28183629,
1.58489917
],
[
-0.38315418,
-0.23166328,
0.52550912
],
[
-0.02794978,
-0.35239974,
-0.91828106
],
[
-0.21853701,
-0.0315... | [] | null | null | null | null | null | null | 3.194713 | 1.043828 | null | CO_7299806069084548361533574 | 7299806069084548361533574484918861882023977628162727062446400368156480146889630775737614240243098129306636880915786764695853117336597332899357126658522795 | 3881798043380635228139534563333153503852368426783553331309177284288094650221909915744387508479377456282013582077797257192699846328341941012670880406296463 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.31933954,
7.19427658,
7.22004497
],
[
10.23303617,
6.48364193,
7.39383895
],
[
8.47524692,
7.78496057,
6.62001871
],
[
8.71824342,
6.04705543,
4.32645093
],
[
10.57961164,
0.20589442,
4.03122531
],
[
0.01882877,
2.59510196,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_3128"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4919537270626298327639728 | 4919537270626298327639728454752313529728438410089488268822335553267024680448736195384001251529189100136949233213795043966803437895577807482318896246323941 | 2025-04-16T16:26:23 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.965551 | [
[
0.166231,
-0.942821,
-0.501242
],
[
-0.58097,
0.412022,
-0.541978
],
[
-0.120726,
-0.443373,
-0.568849
],
[
-0.342121,
-0.364313,
0.256539
],
[
-0.018395,
0.141971,
-0.592175
],
[
1.043299,
0.405781,
0.111062
],
[
... | [] | null | null | null | null | null | null | 4.675777 | 1.453937 | null | CO_8357157499285918434671657 | 8357157499285918434671657703934865666931220597934593039097227144428532991722595205090985609578230141185619937822576129401266373424116993756208972993724908 | 516815559264481141885144817785639635143767802887329291031208150311275463114903066919304216667508818503425970817842898114945010490571961946671648223805411 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.64741,
11.7019,
13.74162
],
[
6.65654,
9.04137,
4.7371
],
[
6.45298,
6.26898,
4.40296
],
[
0.08198,
2.15497,
14.25677
],
[
7.08408,
-0.00204,
2.10764
],
[
8.42786,
9.13595,
9.09728
],
[
7.08855,
4.07625,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_7747"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4919020445105459827117344 | 4919020445105459827117344339582272572544866702517482782850787287593652734335266308377130303122691480106117284118597748610344850423517524682154392855626013 | 2025-04-16T16:06:20 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.78415 | [
[
0.340704,
-0.36886,
-0.160918
],
[
-0.07183,
-0.22481,
0.248623
],
[
0.224437,
0.271408,
-0.432942
],
[
-0.551653,
0.615933,
0.037527
],
[
0.075926,
0.470633,
-0.033501
],
[
0.193628,
-0.001393,
-0.247326
],
[
0.22... | [] | null | null | null | null | null | null | 2.585494 | 0.791569 | null | CO_1008112626896865924624493 | 10081126268968659246244938692835181971519608067524242412427423149761755029407172430650473514198980829084668431895157975245117202505750947945827406352928486 | 927031363004424875232782501777341054742779176701103883111361655697730340259389856016390213322997907982089418923121210665352036913361639269027280226810343 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-1.23311,
8.08515,
0.78458
],
[
2.43087,
3.37551,
-1.0256
],
[
7.06033,
7.9464,
-2.78551
],
[
0.882,
9.67562,
-1.10176
],
[
-0.06794,
10.81467,
7.924
],
[
10.91671,
0.11033,
0.23925
],
[
3.132,
6.45837,
-1.... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_4674",
"lips_20k_train_838"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4919865136550253337197651 | 4919865136550253337197651078236684992116249052025943930845300433774870375043397332818955403488832951916255393614401419846352706679041373930319779374154873 | 2025-04-16T21:21:56 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.137827 | [
[
0.365227,
0.967329,
0.06385
],
[
-0.809308,
0.102784,
-0.612716
],
[
0.495922,
0.50819,
-0.46598
],
[
-0.450637,
0.252925,
0.686349
],
[
0.160276,
-0.114221,
0.105615
],
[
-0.287328,
-0.332595,
0.626822
],
[
0.2948... | [] | null | null | null | null | null | null | 5.225301 | 1.516104 | null | CO_4135730004262439667407863 | 4135730004262439667407863401117273458293829154295098467912744975737321304666748129874669388528881074860796657595583043133915597258407335825975703938801053 | 11173396471668219981930815791618923335517454551382118925751103953513174618369520656185948094876410096583162086077814790426478971552294947773959049765020209 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.02964,
11.1908,
13.59311
],
[
6.40952,
9.17742,
4.56308
],
[
5.31819,
6.29813,
3.63028
],
[
0.23595,
1.69782,
14.23728
],
[
6.749,
1.36867,
2.18443
],
[
8.83584,
9.37395,
9.07479
],
[
7.02289,
4.10666,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_7425"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4919900081202429575343990 | 4919900081202429575343990454374599388976871514158229847549206414709623677892039515829373587432043585576525512474157280211429915238198441230153317742858633 | 2025-04-16T22:04:30 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.778966 | [
[
-0.286257,
-0.129225,
-0.876861
],
[
-0.067261,
-0.820199,
-0.875781
],
[
-0.68499,
0.611339,
0.216476
],
[
-0.77133,
-0.335888,
0.632813
],
[
0.207085,
0.494243,
-0.064967
],
[
0.580924,
0.471006,
1.449354
],
[
-0... | [] | null | null | null | null | null | null | 4.650409 | 1.542923 | null | CO_1071110534533677278245548 | 10711105345336772782455484926408353741188394451075864484922724028901637464481762820525071270142749754743800730952285978845750359451469438264758826162862081 | 8832670237127095344512897169197526026826699772732212488562927332963323347024500111914353761883943782056311386989152902305986122805726226230636408951408375 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.35411,
11.8136,
13.72918
],
[
6.31313,
9.77027,
4.71569
],
[
6.54911,
6.83189,
3.94952
],
[
10.61787,
1.90078,
14.36713
],
[
7.11801,
0.3182,
1.85529
],
[
8.53005,
9.44978,
8.85289
],
[
7.36522,
4.35293,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_12460"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4919205150472467721078238 | 4919205150472467721078238757282337693406340675321726671650116419694206460993976625710098944077360375114055213431465679342781987898731307629931686015604646 | 2025-04-16T21:38:17 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,310.260635 | [
[
-0.071136,
-0.59917,
-0.812988
],
[
0.146833,
0.241956,
0.767617
],
[
0.227846,
-0.423182,
0.02133
],
[
0.234903,
-0.066914,
0.204237
],
[
0.092594,
-0.426655,
0.217456
],
[
-0.062634,
-0.04331,
0.130224
],
[
-0.04... | [] | null | null | null | null | null | null | 5.313218 | 1.440168 | null | CO_2754068492002596233788365 | 2754068492002596233788365021241913101063514976746318019185456636857035866242168928586656938629848825293891378730247361795559685648028773943144398873910852 | 8601306074311866122984014618329723780851581895173961731393301250343845929369619516257767908266340497422360600810586648048445847390657469103079064804059889 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.04226,
11.61495,
13.70588
],
[
6.07879,
9.00694,
4.15343
],
[
5.59859,
6.55057,
3.2845
],
[
10.56866,
1.78301,
14.30868
],
[
7.24793,
1.33063,
1.60269
],
[
9.02364,
8.90403,
8.90241
],
[
7.30849,
4.07431,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_10061"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4919572752084073398675052 | 4919572752084073398675052075827472025936273023434692158194715567289631182431611531641025031475087357665085509734086183946549362693996977944316840122292552 | 2025-04-17T18:48:22 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.423944 | [
[
-0.066657,
-0.22952,
-0.021435
],
[
-0.172005,
1.085675,
0.211634
],
[
0.229318,
-0.099457,
0.319601
],
[
0.469752,
0.197071,
0.203543
],
[
-0.38393,
-0.750447,
0.105048
],
[
0.608893,
-0.750268,
-0.104856
],
[
-0.... | [] | null | null | null | null | null | null | 3.568302 | 0.903765 | null | CO_1000231473897733756112957 | 10002314738977337561129572082627665697166874910434661679041237060335082351665055099516842336067546120061877124944914316542183356821064401626393255868211371 | 3238909762339552913200190959726092518235599682991548480525381376055440753748424669974739853634144152703127723094542210367631430240984892362547063736161217 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.18683,
5.99121,
7.20121
],
[
3.81506,
3.60275,
0.15837
],
[
6.92283,
8.35694,
-2.79168
],
[
0.85816,
9.81749,
-0.94328
],
[
0.4293,
10.66418,
7.58456
],
[
0.61037,
0.20596,
3.69057
],
[
3.87302,
7.20062,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_7583",
"lips_20k_train_13397"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4919916108517447069740238 | 4919916108517447069740238227703349751046201896487990796899203696875601668427044530559924507652703156558520783171536086922376090239997086647457936308831953 | 2025-04-16T18:04:10 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.089099 | [
[
-0.262924,
0.150512,
0.490088
],
[
0.631989,
0.181108,
0.138067
],
[
-0.040481,
0.124534,
-0.024247
],
[
-0.032006,
-0.41693,
0.894572
],
[
0.151849,
0.001908,
-0.2075
],
[
0.281637,
0.015319,
-0.199833
],
[
-0.097... | [] | null | null | null | null | null | null | 5.694178 | 1.543051 | null | CO_9469180134953912343598806 | 9469180134953912343598806607054876666120586483201886942371563548938660992690327201456738201149001130909334376177542507410857378181507868578296333683712811 | 12951240715260968033648172688131664083379471377448906248402100362445437472345275142318661093876071049898127067006964963492850326668964325233384787649954004 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.46828,
11.58182,
14.17443
],
[
6.71077,
8.90722,
6.3663
],
[
6.61411,
6.98356,
4.02024
],
[
0.17793,
1.76842,
14.11195
],
[
7.13702,
0.42863,
1.85267
],
[
8.9384,
8.91006,
8.51669
],
[
6.82101,
4.51427,
1... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_4062"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4920102265109296122798204 | 4920102265109296122798204961615181983918918474201332140417619010499810718856748614805563299752642768952959720549930303887635502914414072494439709934048500 | 2025-04-16T20:25:58 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.190485 | [
[
-0.26268,
0.101913,
-0.176652
],
[
0.971751,
0.528418,
-0.726574
],
[
0.479271,
0.647272,
-0.391543
],
[
-0.169808,
0.051024,
-0.205456
],
[
-0.225249,
-0.264269,
0.615517
],
[
-0.311876,
-0.014136,
-0.242359
],
[
... | [] | null | null | null | null | null | null | 6.943128 | 1.554693 | null | CO_9979048664740559730774169 | 9979048664740559730774169897715491283677521840125105528737077885142376141573314848845036495287071427501301778367685428226370839577535390848554358578032451 | 9798615711350629152749731506584948245863253444896592896990691398367911828389076073134344743337635325331785421551659552326605752416055391618440045582039278 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.89075,
11.37347,
13.73849
],
[
6.07338,
8.83891,
4.40551
],
[
5.25185,
5.42061,
3.04586
],
[
10.60612,
1.4097,
14.5477
],
[
7.34239,
1.25018,
1.14282
],
[
8.86479,
9.17272,
9.0096
],
[
8.07193,
4.15567,
1... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_19498"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4920774937171085939559137 | 4920774937171085939559137521215510243157140412589017368940920077898239577137576686676888415165038019844894020928855516431172454103560092136849210540187915 | 2025-04-16T16:55:24 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.350981 | [
[
-0.067588,
0.08001,
-0.55288
],
[
0.384451,
0.02358,
-0.571991
],
[
0.383292,
-0.074723,
-0.006109
],
[
-0.081295,
0.301348,
0.018697
],
[
0.119871,
0.281009,
0.23929
],
[
0.085665,
-0.112171,
-0.093709
],
[
0.0273... | [] | null | null | null | null | null | null | 2.502292 | 0.868348 | null | CO_3487652091072184463049050 | 3487652091072184463049050411086858051668979444308782806535397272333703729032891316933132879574941846819569426972578644539390793978502980428731177827545178 | 10279266023024283671057736389794584853566476999520837221806205682577704820504565334030519370290737708982428856282957919098657893700189392065162326315217683 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.74506,
2.93615,
5.60692
],
[
3.08378,
7.15199,
-1.17142
],
[
6.82514,
7.8176,
-2.72116
],
[
0.30375,
8.19119,
8.30673
],
[
2.61157,
0.33633,
11.38411
],
[
0.79865,
10.13605,
-1.05286
],
[
-2.06482,
10.76895,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_17601",
"lips_17021"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4920540085230875821165977 | 4920540085230875821165977378006822934055425210753255989111868913864379329778484483822236568150430345816542082519198258904615531828273311258662103907774167 | 2025-04-16T16:33:06 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.75944 | [
[
-0.134385,
-0.125955,
-0.336362
],
[
0.022314,
0.459404,
-0.233281
],
[
0.191045,
0.096884,
-0.186752
],
[
-0.185815,
0.365015,
-0.217102
],
[
-0.411692,
0.320727,
-0.387869
],
[
0.228858,
-0.790684,
0.06888
],
[
-... | [] | null | null | null | null | null | null | 2.511003 | 0.86817 | null | CO_1254308902783821581898998 | 12543089027838215818989984257725213258387167945913965479508886369951190426643428024617044106522325890462242719283236037576643892563647089738694578323659793 | 6425433062041920279262166250210561794740066686368483800367203842979853676589442583624073058927814243120023470769630197983857575686639890690135346114990807 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.43935,
4.37602,
-1.67779
],
[
3.83363,
7.35982,
-0.99048
],
[
-1.37501,
7.79807,
0.62186
],
[
0.03465,
7.58516,
8.56344
],
[
1.38142,
1.87023,
1.14882
],
[
0.69832,
10.46338,
-1.25109
],
[
0.29889,
0.11334,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_10276",
"lips_23645"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4926199427713368382980920 | 4926199427713368382980920463299548351800566317073829977073693177290376452660089406953741005280625648781099939204031193833955079802288417833958751351219149 | 2025-04-16T18:41:56 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,889.393155 | [
[
-1.96046561,
0.77971797,
-0.38224103
],
[
0.98271183,
-0.89153062,
0.40512487
],
[
1.07811112,
0.28036311,
-0.12837311
],
[
-1.16203321,
-0.06518836,
0.45499871
],
[
0.42864662,
0.92432765,
-0.23265032
],
[
0.04612873,
0.02348... | [] | null | null | null | null | null | null | 2.144177 | 0.939499 | null | CO_8452796600229559091931785 | 8452796600229559091931785288373969656905536745309642073583727055683636497265753449222798555469459800077578915508495221365496233053062792970129902328865333 | 12432327988034753838360214806623539909390945031142213556685002046314049223832327334939689970296731498124180275324848754606743227089446695324901487638181020 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
11.47452143,
6.99223679,
7.75356506
],
[
11.37793989,
8.00720066,
7.13735028
],
[
11.28314862,
6.00552713,
8.37138199
],
[
17.15513024,
4.43593634,
4.64190213
],
[
10.06876573,
-0.39124677,
3.75086006
],
[
-0.19716111,
2.09027... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_5778"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4926428300182101712968160 | 4926428300182101712968160372863175058616239750781519490874961114759247650424682254823853890441716803005034465902801610505119714210683459217506125683146326 | 2025-04-16T22:04:30 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.334206 | [
[
0.186867,
0.043969,
-0.46334
],
[
0.418075,
-0.824811,
0.338206
],
[
-0.30617,
-0.025743,
-0.167458
],
[
-0.502539,
-0.090261,
-0.124781
],
[
-0.271609,
0.302073,
-0.578166
],
[
-0.436087,
0.363314,
-0.658382
],
[
... | [] | null | null | null | null | null | null | 5.682663 | 1.419867 | null | CO_7188178680166907926595283 | 718817868016690792659528351826398794548832285974240172626666101648505766590825283076203101336075599079556761533133666084776338378513451521957211782634480 | 622660888306064839337600856168744873978612634616529649399359015707896346043633477133378513090360538297079212645690667551773539826521286411688157848050022 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.87737,
11.43259,
13.83684
],
[
5.6452,
9.24432,
4.2515
],
[
6.37038,
6.25287,
4.1373
],
[
10.42139,
1.25762,
14.24337
],
[
7.40777,
1.21855,
1.81632
],
[
9.3935,
9.05637,
8.53163
],
[
7.18326,
4.14087,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_22665"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4926048420411181019937342 | 492604842041118101993734263130725703596898952079939457495809291211419106265843044625287833513862727117789692295453444642208026745478799264356779269846644 | 2025-04-16T17:32:22 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,306.88075 | [
[
0.398017,
-0.62137,
0.305878
],
[
0.489966,
-0.149846,
-0.531026
],
[
-0.475405,
0.246247,
0.104819
],
[
-0.328154,
-0.103204,
0.011492
],
[
0.586833,
0.483468,
-0.031295
],
[
-1.095248,
0.081874,
-0.820056
],
[
0.... | [] | null | null | null | null | null | null | 6.409968 | 1.555288 | null | CO_7899630455443836695399590 | 7899630455443836695399590066043274829710426365458985517535235892437557526289226333022985032636498813701493658496367996214340367316956240197326894116181476 | 4897697004837372183906244780998026933278429603179655337257549212845412416366702230377535926501941115267187491492662794050588498601861671784622028503228541 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.86751,
11.55362,
13.85516
],
[
6.33756,
9.09233,
4.58307
],
[
5.60753,
5.53984,
3.08848
],
[
0.13088,
1.81048,
14.32339
],
[
7.00107,
1.26269,
2.08137
],
[
8.897,
9.30062,
9.36912
],
[
7.8027,
4.16839,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_10671"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4926207894161955545263601 | 4926207894161955545263601468219797754987321825154138565392918923477788811327571147619307179826843921733929977470306616892198555225787735350709206432328805 | 2025-04-16T18:18:40 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.165786 | [
[
0.02107,
0.025497,
0.04401
],
[
-0.103679,
0.013667,
0.538493
],
[
0.0188,
0.093649,
0.075512
],
[
0.493849,
-0.698942,
-0.383402
],
[
-0.175934,
0.448192,
0.273012
],
[
0.416796,
-0.238333,
0.3716
],
[
-0.143001,
... | [] | null | null | null | null | null | null | 2.864923 | 0.811538 | null | CO_7485854983234607468034844 | 748585498323460746803484492450549269135976480261121968638217413448155992448067792834550429798180003598263741563632106870303084241407235039971778249204610 | 11084191640210911407711061807213810880985193674637403995480211864499176290046898511933121341929729181785996897192433346292320799013482575465671986753004999 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.11666,
4.09024,
9.43479
],
[
4.58742,
8.29725,
-0.4713
],
[
6.94476,
7.94998,
-2.9724
],
[
-0.28925,
8.10348,
8.64543
],
[
0.682,
1.68069,
1.58316
],
[
0.75562,
8.35574,
-1.38767
],
[
-1.5854,
7.724,
0.8... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_19934",
"lips_20k_train_7239"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4926882809017406480733505 | 4926882809017406480733505210456740069054627299757799557349495231216663219265217993641360852167116050160247398315757064084063719636500023978064320750598584 | 2025-04-16T18:41:33 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,889.146996 | [
[
-3.81338596,
-1.63166698,
-0.56074292
],
[
1.00644852,
0.46677273,
0.43271276
],
[
2.97867298,
1.25433135,
0.08049109
],
[
-0.0221371,
-0.03333579,
0.14155997
],
[
-0.01868112,
-0.15830824,
-0.56869
],
[
1.05334756,
1.57946163... | [] | null | null | null | null | null | null | 4.185532 | 1.044924 | null | CO_7230273494257538238838552 | 723027349425753823883855260327354883010104232169360962243136609584120774306353528187131039150547351475958319289963905390447920716501066225165116991090159 | 7999403755345244693744649316016727064025005802777609510367121975100753894978305030582323855207692331519988669000239632083534209696567678539563024765063726 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
10.4112737,
6.72716685,
8.05009194
],
[
11.42978622,
6.98495242,
7.54092339
],
[
9.28635336,
6.36397141,
8.32519726
],
[
9.6119002,
3.66420495,
3.94210951
],
[
10.66968807,
-0.18579477,
4.17409852
],
[
-0.09165869,
2.27410018,... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_6132"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4926655666268099446845032 | 4926655666268099446845032073056221779295493978403057693551618089370831537448354935884757022396190049363391691067830991807703639412145425964894327750957251 | 2025-04-16T20:42:26 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.891694 | [
[
0.316763,
-0.158089,
-0.5847
],
[
-0.172667,
0.391195,
-0.44853
],
[
-0.34213,
-0.146786,
0.377755
],
[
-0.166177,
-0.354642,
0.420546
],
[
0.650604,
-0.241757,
0.195814
],
[
-0.129945,
0.554635,
-0.346925
],
[
0.1... | [] | null | null | null | null | null | null | 4.824756 | 1.470408 | null | CO_8880136820502299424989310 | 888013682050229942498931066952389702520346979102954340428548241130058540020727042664890141604655132548629912831140998822173379582154027700205784218189377 | 4117364147688731998565822188320580449825184672502309326537760813603293654340480865359954461037149117594504562517761699472795655117728712437201346088040943 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.6761,
11.72293,
13.63868
],
[
7.2902,
9.6535,
5.89267
],
[
6.68535,
7.73114,
3.4662
],
[
10.54944,
1.92736,
14.18584
],
[
7.08184,
0.70494,
1.78614
],
[
9.76466,
8.35691,
8.15154
],
[
6.97659,
4.44152,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_3711"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4926875609757309101642787 | 4926875609757309101642787923929726722124655646188263630258013485812013304987908029359221693549888630140825371214445236615798588318979125990794540801317192 | 2025-04-16T21:27:46 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.711682 | [
[
0.040111,
-0.292998,
0.020335
],
[
0.577381,
-0.271062,
-0.324033
],
[
0.260576,
0.381172,
-0.195902
],
[
-0.135291,
0.114853,
0.140494
],
[
-0.078733,
-0.310762,
0.305869
],
[
0.20703,
-0.373627,
0.153047
],
[
-0.... | [] | null | null | null | null | null | null | 3.424443 | 0.910088 | null | CO_9264638847207983518904611 | 9264638847207983518904611178148167572504041489450711674613702007512819860256956066278370216980800195011969433192324204589092980134229334656201731945131969 | 11861664099071587486600777696884874453203115932573279683120140707768606728660286440390072633345079246347740820825647745319987700865528217089513034897411391 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.1181,
3.95578,
9.03761
],
[
3.39688,
6.97413,
-0.83103
],
[
9.42615,
6.93085,
-2.11111
],
[
0.03299,
7.71077,
8.19355
],
[
0.67671,
1.58508,
1.80792
],
[
0.14471,
8.75614,
-0.88251
],
[
1.77749,
0.0754,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_23074",
"lips_20k_train_14423"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4918814321088043828577525 | 4918814321088043828577525086708738835214532477145152116874298790971226555964744106022769500756845136896117822976776447624883167631069758280395033175705759 | 2025-04-16T16:30:02 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.732022 | [
[
-0.091181,
-0.198468,
0.207597
],
[
0.240843,
0.298152,
-0.284969
],
[
0.075721,
0.062153,
-0.375864
],
[
0.5103,
0.282803,
0.054519
],
[
-0.166941,
-0.021941,
-0.01963
],
[
-1.001438,
-0.632974,
0.295153
],
[
-0.2... | [] | null | null | null | null | null | null | 6.061261 | 1.475399 | null | CO_9781609143770516764051443 | 9781609143770516764051443747179870744398902501192826399884782558857878686274597940378569896317785252278557990368708401093049375419032421177331725164781959 | 11061497689859283268824327515820663862858971435514189247964566684061898747359766115157332164780961586923266719694818112232625538260437618094556625325412585 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.20259,
10.77923,
13.28532
],
[
6.28694,
8.94756,
4.44265
],
[
6.61044,
5.89381,
4.12891
],
[
10.40868,
1.38336,
14.34085
],
[
7.36025,
0.9239,
1.21176
],
[
9.09933,
9.73994,
8.95728
],
[
7.75788,
3.73534,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_21674"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4918006530310632039870945 | 4918006530310632039870945975992087839542129616271761674270466176580564001738370934436225814681624809549387292802155903334411226958090188290345797702254562 | 2025-04-17T17:45:49 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.277926 | [
[
-0.107513,
-0.062174,
-0.344766
],
[
-0.544944,
0.007426,
0.177057
],
[
-0.227254,
-0.165674,
0.20626
],
[
0.014417,
-0.475648,
-0.067295
],
[
-0.25094,
-0.001729,
-0.194636
],
[
0.815451,
0.854626,
-0.270577
],
[
... | [] | null | null | null | null | null | null | 5.586012 | 1.376967 | null | CO_1284073087793483861973614 | 12840730877934838619736145416932839774191712851067323906198653464706216510541220457064792373634626942087568194388081042433219303970501602233444129226991260 | 2267755393331045675740539749734077119926304182895322220778384825689652247854183159520174348456064470160002678454854773045881614691506941924923365765561756 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.90435,
11.4736,
14.47825
],
[
6.26714,
9.04428,
4.46934
],
[
5.55591,
6.04504,
3.35452
],
[
0.12561,
2.23303,
14.2833
],
[
7.14271,
0.93883,
1.76946
],
[
8.36432,
9.20659,
9.33493
],
[
7.4463,
3.97995,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_8671"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4918304331667324973566525 | 4918304331667324973566525032985669120300600096440891046220342626698742567576506707181401670555001095649925817552226749844674627997786559842158537523378684 | 2025-04-16T17:58:24 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.576794 | [
[
0.314324,
0.310003,
0.059772
],
[
-0.096338,
0.974586,
-0.021157
],
[
-0.032379,
-0.611824,
0.24896
],
[
-0.342745,
0.007934,
0.188922
],
[
-0.266093,
0.145897,
0.317452
],
[
0.192951,
-0.027183,
-0.060495
],
[
-0.... | [] | null | null | null | null | null | null | 2.385739 | 0.911027 | null | CO_7127541007789648362010144 | 7127541007789648362010144251004905514071715152160297360692296889875887886543262484739705261702572815814941730880867518644773982634691777800356743611976333 | 3937081312799528565111529671315086806422685409715817464935631012439483731222074784371453871089664171044834396288243362341096462276754688838892196917632774 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.5267,
5.7418,
6.88946
],
[
3.27243,
3.63628,
-0.63095
],
[
7.27427,
7.93415,
-2.94482
],
[
0.88015,
10.56662,
-0.87963
],
[
-0.74446,
11.10902,
7.7017
],
[
11.92456,
0.28852,
0.0139
],
[
3.68216,
7.46355,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_9497",
"lips_20k_train_8215"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4918045630655531545540841 | 4918045630655531545540841606640176316015043893811323089767635284125576424039977610741861422910095829692715344142121288462684541530785236918288393969565740 | 2025-04-16T15:44:22 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.557994 | [
[
0.347466,
-0.054874,
-0.392312
],
[
0.162499,
-0.071111,
0.540886
],
[
0.185648,
0.254665,
0.064531
],
[
-0.548281,
0.052819,
0.216759
],
[
0.003101,
0.092478,
-0.216255
],
[
-0.146849,
0.648339,
-0.374156
],
[
0.1... | [] | null | null | null | null | null | null | 6.573588 | 1.642177 | null | CO_6980929950628407053877658 | 6980929950628407053877658969557646824425038951366591940438771794447349987479141586574368714151726945897785569617971478250190010975609300694197874558702933 | 5663442063365423165384650046004389711585178325768375241777947043135580383774945408070864084731699989410919422217665517333213722767742447769261894485069479 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.30079,
10.72992,
13.54733
],
[
6.33336,
9.02176,
3.87636
],
[
6.40924,
6.2591,
4.46444
],
[
0.68118,
2.23609,
14.59095
],
[
7.19029,
1.14289,
1.57111
],
[
9.08638,
9.34423,
8.76397
],
[
6.87595,
4.21993,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_21077"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4923282881307024037059563 | 4923282881307024037059563069671048083234337906782961434342856604331029977073914761262753293166375468546716355615559587595811842403288567951496111390897717 | 2025-04-16T17:21:42 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,305.246803 | [
[
-0.014543,
-0.079331,
-0.347304
],
[
0.72384,
-0.140943,
0.765704
],
[
-0.607078,
-0.555161,
0.375485
],
[
-0.42968,
-0.542027,
-0.101908
],
[
-0.552044,
0.594928,
0.309935
],
[
0.173474,
-0.166274,
1.074355
],
[
-... | [] | null | null | null | null | null | null | 5.858925 | 1.508699 | null | CO_1045441593115625939994334 | 10454415931156259399943348938427501454541642287112903955185970844798770771746619398387823036057713333540522908524433185159334286856306157831881700834671798 | 8142317426088123940705611160130792316774163960787944664825999845239978856746121400300558289534998049021082699279569750109498231616980763417423686766666513 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.31883,
11.31481,
13.37619
],
[
7.08109,
9.14615,
4.15674
],
[
6.03067,
6.76534,
4.02226
],
[
2.00537,
2.86965,
0.4681
],
[
7.79622,
2.02852,
2.00073
],
[
8.79002,
9.4489,
8.96597
],
[
5.04804,
6.68044,
1.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_718"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4923653891960489915194803 | 4923653891960489915194803637826693363544310501903706792266620196863527748975024031381079647040746182856644891388183696998789068274407893264066157028828188 | 2025-04-16T17:12:24 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.148041 | [
[
-0.089076,
-0.33476,
0.194812
],
[
-0.174459,
0.131368,
0.924889
],
[
0.002964,
-0.209357,
-0.011427
],
[
0.319834,
0.145779,
0.370674
],
[
0.397456,
0.707274,
0.077595
],
[
-0.616584,
-0.214692,
-0.208942
],
[
-0.... | [] | null | null | null | null | null | null | 2.678206 | 0.903565 | null | CO_1066423215941167419027084 | 10664232159411674190270846218836516301807880533077402513515414927213642038180981599067213283606244007206288214359126911409791068209862124521216871989994405 | 8559649041143684188807945269407472657047373825377201499984334418053107558521615494411461029944558492357032415185252013277803528326217890648026228612665959 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.26844,
3.69758,
9.1848
],
[
4.61569,
7.5691,
-0.86663
],
[
7.31432,
7.93766,
-3.24798
],
[
-1.72371,
6.81293,
8.90992
],
[
2.31649,
0.22063,
11.72705
],
[
1.43282,
8.05061,
-1.5078
],
[
-1.03642,
10.14795,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_6649",
"lips_19123"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4923312929067759595783140 | 4923312929067759595783140402688571716862954161710550489128508763594124882229278128064089812560353780091850685468674563700866858430329149407129742437118096 | 2025-04-16T22:04:30 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.610502 | [
[
-0.302676,
0.211682,
-0.036365
],
[
0.652124,
0.130582,
0.428713
],
[
-0.749962,
-0.146019,
0.824491
],
[
0.287469,
-0.001702,
-0.482742
],
[
-1.480922,
0.394603,
-0.154408
],
[
-0.069505,
-0.494436,
-0.660944
],
[
... | [] | null | null | null | null | null | null | 5.578331 | 1.549082 | null | CO_2676238523658907082666332 | 2676238523658907082666332668388911082061421211321355652282468177025354945231746921655677467772323596674327752926118481584762694274652787686137550388481220 | 10069233982433919681663802345214063781128169572517641240323753434510806747171754883067644746186041449148214988687637819373246735390771197081363350934629492 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.81671,
11.23317,
13.55388
],
[
6.19432,
8.94096,
4.52092
],
[
5.83631,
6.06078,
3.5175
],
[
10.47354,
1.6747,
14.66487
],
[
7.50156,
1.22818,
2.04653
],
[
8.76198,
9.47843,
9.41007
],
[
7.19938,
4.09835,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_14098"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4922433917570992632771054 | 4922433917570992632771054917511918108383330487198368227952585744020380889826269823391808843364645027895779655502188808672166840011774175146477384759989797 | 2025-04-16T20:09:21 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.811151 | [
[
-0.111311,
0.425102,
-0.008661
],
[
0.035159,
-0.090378,
0.183728
],
[
0.274029,
-0.072752,
-0.249339
],
[
0.302263,
-0.053907,
-0.337036
],
[
0.140744,
-0.152339,
0.082968
],
[
-0.217305,
-0.777171,
0.16111
],
[
-... | [] | null | null | null | null | null | null | 2.670378 | 0.867722 | null | CO_5539440466444713689192328 | 5539440466444713689192328269330462709265111744659690306484618509360853189229759473929231499876686078790320146256823396355113058058341656792806924060198697 | 1242820639746713900578554286075806692456011289652965134210738698287113769056200335419584143992135191161889621700525291448170480056676652328658042301877485 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
1.35516,
3.8721,
9.2768
],
[
4.58829,
8.23767,
-0.85251
],
[
7.44747,
7.72462,
-2.93291
],
[
-1.72733,
6.24068,
8.97547
],
[
2.32049,
0.44501,
-0.42649
],
[
1.11576,
7.96162,
-1.80823
],
[
-0.55686,
9.29261,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_9266",
"lips_19221"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4922540134851287757003570 | 4922540134851287757003570984972731174709170056481165266941404112241888691038455519993890472731492501460475002668463197415813375497678113458975270762215031 | 2025-04-16T17:49:42 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.826207 | [
[
-0.056227,
-0.1475,
0.200484
],
[
1.391417,
-0.194482,
-0.712553
],
[
-0.169521,
0.659492,
-0.388438
],
[
-0.747735,
0.554272,
0.44095
],
[
-0.406169,
-0.32794,
0.104377
],
[
-0.422426,
-0.401609,
0.197018
],
[
-0.... | [] | null | null | null | null | null | null | 3.347131 | 0.926754 | null | CO_1104760809436575130813758 | 11047608094365751308137588411679877950809845082901883778283559136677248671544486999802955501197640392292899435802351064311310918225125869285345534606900903 | 8919276334849789972736705600860059867680814877583058782712767602747145925003725387827233148076641344674307336573241199531206698289700288320007364737941146 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.27467,
3.82454,
9.62322
],
[
4.43139,
8.0003,
-0.41749
],
[
-2.14184,
7.16929,
1.12587
],
[
-1.30014,
6.83602,
8.51808
],
[
0.81703,
1.63341,
1.21126
],
[
1.05147,
7.72627,
-1.68893
],
[
1.22596,
0.19836,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_24492",
"lips_20k_train_4196"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4922741457690249302138953 | 4922741457690249302138953355489342008516223404631478210171103098359309430509433408446826856618005213685091659374694733240737502538698576945473592753696143 | 2025-04-16T17:54:22 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.63243 | [
[
-0.531049,
-0.496775,
0.091424
],
[
-0.538184,
-1.005602,
0.351386
],
[
0.516026,
0.27346,
-0.350199
],
[
-0.120782,
0.416522,
0.489411
],
[
-0.30003,
-0.303958,
0.688507
],
[
0.734304,
0.898166,
0.076879
],
[
-0.1... | [] | null | null | null | null | null | null | 5.366443 | 1.444572 | null | CO_1144288453639441950898038 | 11442884536394419508980387524763940518884463950729865087749724841503239003836718361093012323423793686004587587771301191932580669060300317962854266729516532 | 152789944790042705603883917277681036285653524930786216711696788896260912975433009282218588271698338581837079720057919844893006811585067226938565540515483 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.31276,
10.94282,
13.16938
],
[
7.53316,
9.27716,
4.29245
],
[
5.72706,
6.49923,
4.52633
],
[
0.16022,
1.45155,
14.57085
],
[
7.78402,
2.42779,
2.14456
],
[
8.68767,
8.99197,
8.92804
],
[
5.17464,
7.11247,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_1137"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4922994627332145782477610 | 4922994627332145782477610835841571074441343854752985622988708068198553800386470845297702959614762367720302699803606779234112190496955962709101797862053336 | 2025-04-16T16:32:15 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,891.60934 | [
[
-0.52552957,
-0.3743341,
1.08279502
],
[
0.66535383,
0.35935529,
-0.62117763
],
[
-0.7376424,
0.22661991,
-0.50996939
],
[
0.42971196,
-0.10949613,
-1.69890578
],
[
0.05280519,
-0.96807117,
-0.02211456
],
[
-0.00088606,
-0.889... | [] | null | null | null | null | null | null | 1.755825 | 0.817725 | null | CO_1033465758474576681768653 | 10334657584745766817686536354685074807641288520547737367456511087867417684420409481371625564933323615636481313469060197092642543072979335572348386274436052 | 3293001325114436383676019829646106687238805960965508968070279710064511366255864040874833655878927426338842373175247308133672812894247978331054424467720933 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
8.90149192,
7.40629467,
6.72095903
],
[
10.09028764,
7.3096186,
6.34105926
],
[
7.8394843,
7.3101247,
6.01941153
],
[
8.69094752,
7.5214388,
7.88411801
],
[
10.61719174,
0.37195007,
3.88730561
],
[
-0.09354691,
2.77795154,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_4155"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4922440230885914941348222 | 492244023088591494134822266946216589095888386973347239989763245368894434326096334592002214793479959316469248629272763467070287227000239406479205845021671 | 2025-04-16T18:46:05 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,306.343884 | [
[
0.306734,
0.32774,
0.415185
],
[
-0.058004,
-0.349101,
0.263551
],
[
0.110918,
0.168525,
0.018465
],
[
-0.440453,
0.008225,
-0.342053
],
[
-0.49808,
-0.110409,
-0.302647
],
[
-0.359919,
-0.116356,
-0.933938
],
[
0.... | [] | null | null | null | null | null | null | 5.835732 | 1.514285 | null | CO_9073390744652742405749193 | 9073390744652742405749193998843692280378831363179747331394244239780383769760562986075799379792555597367257467757848000410186094370412201881153375222779046 | 9493060047931231341866041465783648462615340029751238639174689057014693616743289449494713072766788423862590775637206151417806995663843654716803127947764916 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.86745,
11.91771,
13.21564
],
[
7.22096,
9.80334,
5.58481
],
[
6.50143,
7.58646,
3.47318
],
[
0.1178,
1.97471,
14.46416
],
[
7.19801,
0.44826,
1.94099
],
[
9.68954,
8.54716,
8.29169
],
[
7.04427,
4.70909,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_3726"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4924399256474928780793395 | 4924399256474928780793395338741137060140515042794435637687474747318334744526582379873330795762683750433064797197602549607588853274953745795766393542940305 | 2025-04-16T19:01:50 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.763922 | [
[
-0.075745,
-0.10185,
-0.014264
],
[
-0.385134,
-0.131655,
0.724468
],
[
-0.479625,
0.434266,
-0.570789
],
[
-0.457292,
-0.0514,
-0.147028
],
[
-0.312595,
-0.641014,
0.293555
],
[
-0.396683,
0.11795,
0.304064
],
[
0... | [] | null | null | null | null | null | null | 2.523578 | 0.854232 | null | CO_7784032197562963221741438 | 7784032197562963221741438047486884201751701161233588871651579972123191871136684205089773167600901284901623228413522997139390554560831567355360224930561682 | 8582444046098734388782970789792596855636195009593104510264577305648516342407440408499078193249300859363132859715888901442559754301589323171765205921763387 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.08956,
4.12998,
9.69382
],
[
3.14274,
7.09597,
-1.64855
],
[
-0.99816,
7.4681,
0.61874
],
[
0.00042,
7.91414,
8.4793
],
[
0.60395,
1.91329,
2.22541
],
[
1.17235,
10.30831,
-1.59333
],
[
-1.97217,
11.03233,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_23858",
"lips_20k_train_6538"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4924721171860875542386158 | 4924721171860875542386158918052544318139789395247975173602742920412186621416723416914792839732890273224044417657118000459884736803496951595124268661831776 | 2025-04-16T17:58:31 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.313818 | [
[
0.207919,
-0.227323,
0.228087
],
[
-0.118486,
0.311862,
0.087885
],
[
-0.500942,
-0.218693,
0.265125
],
[
0.031649,
0.050035,
0.138719
],
[
-0.564822,
-0.333184,
0.027641
],
[
0.245431,
-0.124667,
-0.194092
],
[
-0... | [] | null | null | null | null | null | null | 2.377044 | 0.854066 | null | CO_6641669391974573374909456 | 6641669391974573374909456933900813825822063994159162808363080632098324750407417994319152702836121982347394389630549689863527474329962259344509037936210948 | 443558657582361831190054646331410095740753782103458678797474141573874040525187530119888811125719837158316108066619932773675758651407859172202016939654608 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-1.85705,
7.74688,
0.44186
],
[
3.64335,
4.04109,
-0.67871
],
[
-1.42036,
5.41288,
8.97853
],
[
0.97687,
10.24357,
-0.99609
],
[
2.82402,
0.15705,
11.33283
],
[
0.89064,
0.20326,
4.41528
],
[
6.76122,
8.20455,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_360",
"lips_20k_train_12654"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4924096862586422672356227 | 4924096862586422672356227423978165135850479940876916359486856268468365284511443802129255518497879521590414643125017491657375807827472887187705362701910893 | 2025-04-16T17:50:51 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.346733 | [
[
-0.8576665,
-0.29986701,
-0.92266888
],
[
0.28466564,
0.27754423,
0.53413079
],
[
0.52183829,
0.01602268,
0.39811568
],
[
0.43590592,
0.18697691,
0.40800244
],
[
-0.74495124,
-0.41637298,
-0.42517248
],
[
-0.01815802,
-0.66104... | [] | null | null | null | null | null | null | 2.284619 | 0.944181 | null | CO_7113816295191583093919538 | 71138162951915830939195384296183426312399059236838075069318256089947107110960966047775172576157495513392640926751636906332541450491732617179594119010227 | 3019328988904038494041668687809961327191629032687680634325195160108675386383909821256267951737979812651931442166893630930376546200026992773550620648329251 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.87707466,
7.50922702,
7.64557947
],
[
10.36327272,
6.44797932,
7.7796937
],
[
9.2794674,
8.49187736,
7.38432165
],
[
11.36289281,
5.89439076,
4.05183948
],
[
10.65722813,
-0.26156217,
3.7977157
],
[
-0.24398417,
2.35921941,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_5095"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4924825751939834727768989 | 4924825751939834727768989629350780499406297073259949360319616074628617580370264974708957151605894017103404655166988707553500064548878478583927467467657495 | 2025-04-16T21:30:02 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,298.128348 | [
[
-0.15619,
0.548052,
0.09766
],
[
-0.129215,
0.160724,
0.07149
],
[
-0.291493,
-0.123549,
-0.868733
],
[
-0.101695,
-0.01632,
-0.011529
],
[
0.246975,
-0.672204,
-0.232987
],
[
0.029431,
0.727739,
-0.457223
],
[
-0.... | [] | null | null | null | null | null | null | 4.69944 | 1.1713 | null | CO_1202649230775872224587992 | 12026492307758722245879925461463500132510880367867880904987929744543900383963481809610000436286826476255055947615398416898750603726194346577894147901205232 | 564101078297333170963560979395287469891760610549483303306641009611898069098643296549707306388951861176169349645919033723057789515391340180058636765952913 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
9.52958,
12.44386,
13.45634
],
[
6.92894,
9.0192,
4.23801
],
[
6.39051,
6.60529,
5.22544
],
[
1.60362,
2.24383,
0.0782
],
[
4.70869,
3.15078,
2.16761
],
[
9.09537,
9.865,
9.58223
],
[
7.86036,
6.08506,
0.77... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_62"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4924458665948657928928766 | 4924458665948657928928766758454383009635642631215233009736507889886350766438395005261341546001489358243884179469552809973523901108787507719646836985115651 | 2025-04-16T20:42:25 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.643255 | [
[
0.42034,
-0.276151,
-0.106544
],
[
-0.139704,
0.354372,
0.22522
],
[
-0.41721,
-0.563147,
-0.019188
],
[
1.038535,
-0.382587,
0.687636
],
[
0.151957,
-0.510102,
-0.169705
],
[
0.172125,
0.47464,
-0.322275
],
[
0.35... | [] | null | null | null | null | null | null | 2.684952 | 0.890583 | null | CO_2395515563520546782557943 | 2395515563520546782557943382129157441401697634403003928892678880438204646183699094156577543149978573838999101274958326415992672778489223403737911423276874 | 8512802715387078015387725051012930825592295786520052993820327091777902573066119302731246016711607559487125019836917193640592641344623659096597653635537241 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.28726,
6.19035,
7.54461
],
[
3.61418,
3.96823,
-0.92778
],
[
7.29308,
8.21174,
-3.01481
],
[
0.32441,
10.64412,
-0.38477
],
[
0.00078,
10.84741,
7.62869
],
[
8.17903,
10.9147,
-2.92475
],
[
3.65113,
7.32939,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_7681",
"lips_20k_test_1111"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4924178492638802159763009 | 4924178492638802159763009164276170309666126239460832655273074120070786691990006983754399165946430621342178787733019941560736999608449885121889109399134756 | 2025-04-16T22:04:30 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.394428 | [
[
-2.22076316,
0.42412975,
1.35981605
],
[
2.6144526,
3.91087303,
-0.9193429
],
[
-0.28604506,
-4.17669935,
-0.44028345
],
[
-0.06649954,
0.48479155,
-0.20247831
],
[
-0.73563773,
-0.21427162,
-0.30389378
],
[
0.04703173,
-0.606... | [] | null | null | null | null | null | null | 4.793275 | 1.101887 | null | CO_1638346325871335811652668 | 1638346325871335811652668498809965717177861124581911654432223102033868362851634947219119409463113405870272636206834949564294030080928466594072940662092164 | 3140696065680617675719320618880651731385004241814892612357582742193917450795557452749489634390315027154560794686767520010000572900440421866756673123979969 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.58836489,
7.47637343,
7.67504044
],
[
9.07175428,
6.36567134,
7.80262678
],
[
9.8639551,
8.67105805,
7.71049363
],
[
6.88133784,
5.95284819,
4.76636795
],
[
10.56010055,
-0.26757861,
3.78243048
],
[
-0.38720259,
2.38658124,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_2022"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4921132872074554026792976 | 4921132872074554026792976065583513826107559672309354734713117414063602325730529685501915823062076193726883588617305510752466405243428869732331528332409922 | 2025-04-17T18:37:27 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.769131 | [
[
-0.21822514,
-1.76679517,
2.78906369
],
[
-0.50330935,
1.28591219,
-2.20896538
],
[
0.65119695,
-0.24796011,
0.15490303
],
[
0.17763112,
0.38012545,
-0.79397509
],
[
-0.01903121,
-1.40542767,
0.32994704
],
[
0.09378843,
-0.541... | [] | null | null | null | null | null | null | 3.308786 | 0.950451 | null | CO_3171462478507213261413357 | 3171462478507213261413357785275561300628305418532827603397218910916014843929673911532938342250778244249289616933487700040451269755493789195822131311378884 | 10117568255252882890970835299877081879886462369660080173676868265852787727898014721463948116870105257163120791543247969011133634940944063654766037084084359 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
8.94050411,
7.03499427,
6.46391133
],
[
9.21772959,
6.33082186,
7.4782578
],
[
7.74844226,
7.15601486,
5.9323953
],
[
9.78461464,
7.65929552,
6.09689042
],
[
10.61469975,
0.36475468,
3.6628519
],
[
-0.00021466,
2.72735066,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_1494"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4921954129420179257714722 | 4921954129420179257714722812510508182188883926995568018555699727711223214757985025577175523240889452032402467945226514761832131446295771343766109366153007 | 2025-04-16T20:26:41 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,310.145026 | [
[
-0.113407,
0.692622,
-0.248112
],
[
0.091664,
0.074259,
-0.15841
],
[
-0.086087,
-0.221956,
-0.097548
],
[
0.787525,
-0.066279,
1.460063
],
[
0.148731,
-0.428386,
0.289217
],
[
-0.214474,
-0.006509,
-0.42292
],
[
0... | [] | null | null | null | null | null | null | 5.996339 | 1.412264 | null | CO_7922453036881480644910960 | 7922453036881480644910960047181591411143059314008494534332329222971827488762304762918474764530120514041378452603417177209045665149510702819090336223655957 | 10225205719658709326274128269320673448188439074046735574374142262732313771983893916701349882823855468793255599057963269152796133118103134132364739135295912 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.31092,
11.25914,
13.99844
],
[
6.02242,
9.32282,
4.17508
],
[
5.82604,
6.63078,
3.89066
],
[
0.09868,
1.89849,
14.27376
],
[
6.71783,
1.4129,
1.4309
],
[
8.86128,
9.2001,
9.22925
],
[
6.63862,
4.26019,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_7392"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4921555168218744396813632 | 4921555168218744396813632346540074591141733029840925006678139786548972780365605678110903005493604589722943274296097271785594955242997124544370937181603275 | 2025-04-16T18:04:10 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.283821 | [
[
-0.97036792,
0.78589376,
0.5713106
],
[
0.79532021,
0.71284081,
-0.55384905
],
[
0.18934037,
-1.46369077,
0.10441214
],
[
-0.22105517,
-0.16099249,
0.18623417
],
[
-0.13113415,
0.04547345,
-0.95040541
],
[
-0.16611688,
-0.4695... | [] | null | null | null | null | null | null | 2.064555 | 0.933026 | null | CO_3530863851281692456691938 | 3530863851281692456691938017959088643397064874171025075974413391410310651828000583815360634368171167353420244280083480170266648382819890026458717807651822 | 7274755586085348033669559589666415832448387925609455118736945206028327253634482226667967462014161852080127503370541699193384579890559545281381835175876795 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
10.92450154,
7.14212515,
7.8078406
],
[
10.61456446,
6.0799599,
8.23228661
],
[
11.0901253,
8.27718102,
7.48883136
],
[
10.00421901,
6.03742639,
4.27996143
],
[
10.83731283,
-0.2326195,
4.03142129
],
[
0.19239506,
2.49634977,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_5494"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4925062388359800370901097 | 492506238835980037090109737340523488854758993345284084933771388824577853609226134704046043040895311013763345052948783532869504665136225572725792104918637 | 2025-04-16T18:06:57 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.91959 | [
[
0.013801,
-1.360425,
0.277663
],
[
-0.206933,
0.231338,
0.091316
],
[
0.508834,
-0.079489,
0.095873
],
[
0.110456,
0.653995,
0.034124
],
[
0.235293,
-0.02938,
0.398639
],
[
0.421034,
0.581624,
-0.575341
],
[
0.0144... | [] | null | null | null | null | null | null | 6.068595 | 1.551188 | null | CO_1300312789635230342807016 | 1300312789635230342807016679804118953860743032642812000731447967052849702519392270745356431241991138749198127691719441752643134465602970349099207926825882 | 4963953664153926068729202900772688927831267477944112496224495120333160853517326016040768398461716921300709461674338262618096849357889912650755708644490893 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.04216,
11.6661,
14.57479
],
[
7.45745,
9.51178,
5.79491
],
[
6.12647,
7.0322,
4.13728
],
[
0.19443,
1.40959,
14.12281
],
[
6.9719,
1.71366,
1.44715
],
[
9.14528,
8.94571,
8.82944
],
[
6.82133,
4.69668,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_4613"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4925615581921987522513633 | 4925615581921987522513633071463496213563817003731049937814231023549275689786264925717793413797982348285623969773471005930037741039770558195446133097108198 | 2025-04-16T18:42:12 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.056371 | [
[
-0.42977009,
5.13257556,
0.56272467
],
[
-0.01872866,
-1.49105242,
-0.08519941
],
[
0.49237963,
-3.55147283,
-0.44179431
],
[
0.11808565,
0.30980983,
-0.81765246
],
[
0.02293646,
1.4896575,
0.88911979
],
[
-0.00881198,
0.29147... | [] | null | null | null | null | null | null | 5.181186 | 1.125774 | null | CO_2567377236698575973697568 | 2567377236698575973697568406487009257200342550925600355970941265836167824701883407177232210868272417017075674738177613369369555843940636720566447495961649 | 290837916229120885324397017353948081844477184769884629408576814613956852837545202944520442729657747872845210450291269828356465343956414457092494036887577 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.77352869,
7.69448987,
7.66263379
],
[
10.52930815,
6.81793558,
7.55189487
],
[
9.27412974,
8.80111465,
7.79936807
],
[
9.75766585,
5.60367107,
4.50364947
],
[
10.55517562,
-0.17415309,
3.46593331
],
[
-0.04683496,
2.3469678,... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_2178"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4925462262169338030910671 | 4925462262169338030910671662084359655075456720548665693624072597838232659011489914190011321774160771996242391176942743109395042183722270353271752645159906 | 2025-04-16T21:43:16 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.821472 | [
[
0.515662,
-1.872091,
-1.113139
],
[
0.948189,
0.412335,
0.215664
],
[
-0.424163,
0.012821,
0.176539
],
[
0.325886,
-0.068093,
-0.338273
],
[
-0.255652,
0.150405,
-0.537951
],
[
-0.830397,
0.102173,
0.254188
],
[
-0... | [] | null | null | null | null | null | null | 6.442369 | 1.424628 | null | CO_7179781369772546498680755 | 7179781369772546498680755069579860827683709999771796451211729558255295972568147984177903667906765757240692244371560378210085049039078704405517334835651442 | 5012050840775749485721002564129829299656980431800535706994964258222695326328087378546299439751265993059137397382361621519130347991887214053350459158657457 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.12795,
11.62932,
14.27714
],
[
6.21852,
8.9477,
4.58344
],
[
5.92562,
6.11132,
3.36142
],
[
10.37666,
1.97227,
14.53996
],
[
7.45649,
1.34324,
2.10791
],
[
8.40866,
9.39859,
9.3345
],
[
7.8503,
4.31813,
2... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_18368"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4925733487345862614507320 | 4925733487345862614507320085233853931541912038389587305873943134713549730753698787014628894558603729677166751362997086557858148195984922334359934186002922 | 2025-04-16T20:58:52 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.652377 | [
[
0.45965,
0.527831,
-0.30508
],
[
-0.837847,
-0.675229,
0.566026
],
[
-0.529041,
-0.121945,
0.387094
],
[
-0.448954,
-0.38101,
-0.092159
],
[
-0.537375,
-0.152811,
-0.537696
],
[
0.085961,
-0.086733,
0.066723
],
[
0... | [] | null | null | null | null | null | null | 5.08609 | 1.455305 | null | CO_7930683434290408295460259 | 7930683434290408295460259260522376502085915603480074948452693912934973644200834313696405635173649595087964911785645066640194344166305300223383049050234992 | 10636874448117473006786366724728293055798657288921304165800612255564798455195169012097434920523522121342997531620785064585708340129423703017143730178404781 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.80488,
11.0278,
14.96958
],
[
6.24194,
9.23909,
4.4
],
[
5.73021,
6.17389,
3.06455
],
[
0.30271,
1.70953,
14.46337
],
[
7.34565,
1.08111,
1.94642
],
[
8.68151,
9.36145,
8.98032
],
[
7.67831,
4.14212,
2.42... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_8993"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4925241818556074938477149 | 4925241818556074938477149302083351965419935992651085445325433006479095541152475766569722049314410924858668951499645931610185757324775784960924450291725394 | 2025-04-16T21:38:17 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,888.512246 | [
[
-5.22585952,
4.09414214,
-6.15684143
],
[
2.85251309,
-2.24584338,
3.5621393
],
[
2.25850565,
-1.85424395,
2.4821691
],
[
-0.02929701,
0.2312608,
-0.90065155
],
[
-0.08814473,
1.12862988,
-0.30452993
],
[
-0.53623769,
0.108316... | [] | null | null | null | null | null | null | 9.054187 | 1.183006 | null | CO_5479483880695290478217332 | 547948388069529047821733221699317108045825214098854095986321146073370788880503207527228256986996906083367462742326470065689809427076930338305923611059561 | 12405738538159632965838397799473473582567079004715567495038331923956080046914299717658597238281787819822510071675784174868472234840126605173812688281264070 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
10.36324706,
7.44460435,
8.47386531
],
[
9.61268718,
8.01181373,
7.65213561
],
[
11.11216626,
6.92743734,
9.15397605
],
[
7.25119833,
7.92045859,
4.8156605
],
[
10.10034686,
-0.63343572,
3.73825956
],
[
-0.21666184,
2.11739353... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_1066"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4925501278820475423746648 | 4925501278820475423746648667004724990871396536546125608062082548624446856763769805241015730558297039826563130326339559511240554948346041378430433178006554 | 2025-04-16T16:24:36 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.812134 | [
[
-0.099806,
-0.058487,
0.547986
],
[
-0.160861,
0.407086,
-0.444662
],
[
-0.461174,
-0.188696,
0.215234
],
[
0.142809,
0.109834,
-0.173134
],
[
0.019885,
0.180819,
-0.016279
],
[
0.100725,
0.416155,
-0.482951
],
[
-... | [] | null | null | null | null | null | null | 2.887964 | 0.880106 | null | CO_8987378609797657235756577 | 8987378609797657235756577644816255912319584984537954778705817638138876821087502928506651788406319254305486853430037510926734627807495144485136845463595359 | 4597003560482800238405851325397129370782554333238029737619009881354054098917443864608874125560535413673139763711201615508073100473545676041712051354968598 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.75757,
3.07862,
5.35734
],
[
4.78167,
7.77096,
-0.60062
],
[
8.07868,
7.46738,
-3.7359
],
[
1.80785,
7.09624,
-2.58398
],
[
-0.05146,
10.78785,
-4.20955
],
[
0.29181,
10.6944,
0.28292
],
[
7.24091,
10.57849,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_test_4707",
"lips_14736"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4925776624297824696578623 | 4925776624297824696578623891993394208440929092006824003344470256047769593768925415204543061715061243197470103686066977252533411578157710150374284361171697 | 2025-04-16T18:04:10 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.347524 | [
[
0.1596,
0.438414,
0.466923
],
[
0.548281,
-0.394031,
-0.931881
],
[
-0.213209,
-0.023784,
-0.182979
],
[
0.830405,
0.712334,
0.269719
],
[
0.11077,
0.091425,
-0.296636
],
[
-0.259053,
0.197438,
-0.026235
],
[
-0.46... | [] | null | null | null | null | null | null | 6.720827 | 1.455725 | null | CO_1303907828347670918755577 | 13039078283476709187555775706019371024972842590235744489308318973821875639940656867433379689614942792256576847610915080407215524719516915447887265011883319 | 10375073589856714462607328372227724905481339347360531181554677654782802246982729431926337516957187619366620274736050532112457037024606094572371030425263837 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.74833,
11.52255,
13.47247
],
[
5.96912,
9.37122,
4.69267
],
[
5.87665,
6.19231,
3.73774
],
[
10.56335,
1.74653,
14.41544
],
[
7.37523,
1.32456,
1.84043
],
[
8.8103,
8.91695,
9.2091
],
[
7.72276,
4.46282,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_15841"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4929864687778167457471970 | 4929864687778167457471970783015971783808705495983602525194133927427862259588748503834937410912978065170806639471280317098603520120622782616202568542308278 | 2025-04-16T15:45:10 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.488458 | [
[
0.95795,
-0.105821,
2.233806
],
[
0.147707,
0.586956,
-0.221247
],
[
-0.540335,
-0.290407,
-0.270339
],
[
0.407906,
-0.148922,
-0.281155
],
[
0.015098,
-0.277867,
-0.023922
],
[
0.012788,
0.567712,
-0.249399
],
[
0... | [] | null | null | null | null | null | null | 5.1081 | 1.444092 | null | CO_3633662041609779936946195 | 3633662041609779936946195692684807075924449755721566175945661447760595212903357576667146066575086949032906120101502200189005798489545271815927192417717056 | 11444515327267124540480827492425783806563422889278479975415370883651227883481126369836254736919097051344781130840778334321967352509444381980529564900347522 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.83184,
11.99651,
13.36073
],
[
6.16945,
8.69401,
4.51947
],
[
5.77745,
5.96166,
3.33883
],
[
10.30569,
2.19754,
14.24455
],
[
6.47012,
1.45118,
1.30408
],
[
8.73818,
8.95593,
8.87849
],
[
7.64497,
3.8965,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_9091"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4929109968851045013560699 | 492910996885104501356069934439538749108626390674576072314471134177440330245917393093281457861917455002644363628103311116922888011666900799626977653972194 | 2025-04-16T18:57:08 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.027052 | [
[
-0.111262,
-0.005546,
0.119295
],
[
-0.412458,
-0.378897,
0.33895
],
[
0.482949,
-0.368636,
0.387252
],
[
-0.043724,
0.40298,
0.038597
],
[
-0.15256,
0.176301,
-0.09487
],
[
0.353653,
-0.001025,
0.223311
],
[
-0.10... | [] | null | null | null | null | null | null | 3.209679 | 0.872814 | null | CO_6317517736252023922341639 | 6317517736252023922341639903062279459098515341515593509889984326378561896511092780001572638303026254791578500937631795040948076324038118345856741939654391 | 2664536038670516886085314084477102839067464631768617160160349313981404172731950228058643793208376860784344374044654839530367341102956733249955116668562342 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.34741,
3.77426,
9.86142
],
[
5.01672,
8.39466,
-1.12998
],
[
-1.61346,
7.87766,
0.61078
],
[
-1.40025,
6.85468,
8.22317
],
[
0.86369,
1.33262,
1.29
],
[
0.79899,
7.88259,
-1.75537
],
[
-2.0372,
11.13368,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_24416",
"lips_20k_train_16337"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4929042126291617436098667 | 4929042126291617436098667442133444510435626906613962164841180890922601932002619941689500507199966279791459293541404925334107298329621152808387360108717920 | 2025-04-16T18:28:24 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.510833 | [
[
-0.261526,
-0.072116,
-0.444766
],
[
0.105405,
-1.344914,
-0.857125
],
[
-0.118292,
-0.214708,
-0.034794
],
[
0.223499,
0.89066,
0.232253
],
[
0.671604,
0.330638,
-0.007046
],
[
0.276898,
-0.267189,
1.615124
],
[
0... | [] | null | null | null | null | null | null | 5.788306 | 1.613331 | null | CO_1302620255192992885013742 | 13026202551929928850137429634000786104533310341191486435995888605770541093824397702110091183016283177504350478876505878609240516377452980221912727295078365 | 10777747064690593567574918759391583076334497253405792101193271973352735641842577347724274534305540772453352694187757870383108117716234271914095017806761390 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.7658,
11.34967,
13.85288
],
[
5.23154,
9.87546,
4.05957
],
[
6.48764,
6.41883,
3.99922
],
[
10.30569,
0.94144,
14.22831
],
[
6.82255,
0.52544,
1.68182
],
[
8.73111,
9.443,
8.74473
],
[
7.16368,
3.96316,
2... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_24191"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4928455566605601178381309 | 4928455566605601178381309833438271320442953775933307735079947799951811167639634156725394012544230844624644799025873740963461337310280796840334170139615700 | 2025-04-17T18:06:06 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,889.357534 | [
[
-1.38636193,
-2.30887295,
2.0871846
],
[
1.13254608,
1.7138057,
0.5731073
],
[
-0.81235886,
-0.0610457,
-0.27920729
],
[
0.94728407,
0.50473084,
-1.94017522
],
[
1.3916195,
0.13597181,
0.27572268
],
[
0.48197621,
-0.29663445,
... | [] | null | null | null | null | null | null | 3.407232 | 1.057601 | null | CO_1074434005220481491501364 | 10744340052204814915013646706459352177822262092675789313772290129890988252605846532403924181158509032870849971347110662359005779723646596976563886883168965 | 13248135724871740255755359401553349616997747610382101253066426907559001370939927401079722235397688231848287030310367594044009333586382728212702544132718590 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
8.2842337,
7.89090739,
6.10733978
],
[
9.16167477,
8.62349276,
5.62889789
],
[
7.84533872,
6.84164304,
5.53787353
],
[
7.87397676,
7.97087218,
7.23240082
],
[
9.49179986,
-0.71636618,
3.84231918
],
[
-0.6426184,
1.84889265,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_4457"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4928972142452495304124968 | 4928972142452495304124968535020285840183854245137868027230438071293065546821547339168076084693262594300492139477907098917469557041271861281446595489336511 | 2025-04-16T21:13:01 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.431715 | [
[
0.499288,
0.010836,
0.455302
],
[
0.514915,
0.629854,
0.591182
],
[
0.135134,
-0.491139,
-0.329895
],
[
-0.45405,
-0.341556,
1.134696
],
[
0.124946,
0.059361,
-0.234572
],
[
-0.252385,
0.192672,
0.110178
],
[
0.089... | [] | null | null | null | null | null | null | 5.591753 | 1.480467 | null | CO_5403347379030747198239963 | 540334737903074719823996378282862155356472361892499073589410817505145489218401411232870629658141294669552650010481369553827765205001221899663740851751244 | 10280735518010899861963197853810302413086758457514714635781005860613220410531177606201035775518895165614270569700894949376531390693407523426133388183829405 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.95944,
11.41394,
13.5528
],
[
6.21318,
9.02306,
4.50923
],
[
5.68348,
6.31311,
3.71198
],
[
0.12632,
1.67314,
14.21206
],
[
7.15233,
0.86214,
1.7367
],
[
8.71539,
9.04901,
9.13213
],
[
7.11933,
4.09346,
2... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_10431"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4928416533438584563812277 | 4928416533438584563812277178071071721060981425002411221436730312524717694346902928941932093034417452706866719614178416812567898141209606665849089269420702 | 2025-04-16T20:18:47 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.828917 | [
[
-0.041209,
-0.409447,
0.294352
],
[
0.222365,
-0.778017,
-1.690359
],
[
-0.553816,
0.196625,
0.416691
],
[
-0.071707,
-0.260606,
-0.793376
],
[
0.173488,
0.131255,
-0.033637
],
[
-0.199054,
-0.384132,
0.560634
],
[
... | [] | null | null | null | null | null | null | 5.096264 | 1.375446 | null | CO_1308736503124896074715974 | 13087365031248960747159743369529017230255157895931414495790775427893235968270875639661036496863588991350371102137708056327362251274807874289248703294795150 | 10410339955135035000057515630177591446345159417494150071340925475686927481301612092135903056959007180183672419981696864771855110674641491840081899335062497 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.1827,
11.53394,
13.4773
],
[
6.21253,
9.1255,
4.79792
],
[
5.85927,
6.82648,
3.21135
],
[
0.15053,
2.00214,
14.49529
],
[
7.11598,
0.00385,
1.78492
],
[
8.74838,
9.34023,
8.8923
],
[
7.04113,
4.12651,
2.3... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_8198"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4938067647319842074178405 | 4938067647319842074178405322574480490415914468007350821457603258886965258604120930105299486350636571361502899058094243511014272262563415855708922640578455 | 2025-04-16T16:07:22 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,310.506302 | [
[
-0.320207,
0.148976,
-0.660742
],
[
-0.448555,
-0.120564,
0.424218
],
[
-0.319513,
0.360455,
-0.504336
],
[
0.012324,
-0.39453,
-0.337352
],
[
0.533003,
-0.230577,
0.293637
],
[
-0.43638,
-0.150102,
-0.039989
],
[
... | [] | null | null | null | null | null | null | 5.171241 | 1.380009 | null | CO_4822807264212433908136689 | 4822807264212433908136689352379163181314215256838308244976991476120506170967967531592022382057642248893258720536762542714011530011915017675377660781252457 | 502961606433660545491151063800626007072322906027995954301057182660892616606175827998739168360564451380565481923196186463011521092951765505398870006396744 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.89386,
11.37714,
14.09068
],
[
6.91875,
9.06966,
4.25578
],
[
5.76525,
6.43024,
3.65989
],
[
10.53567,
2.35566,
14.41541
],
[
7.02609,
1.35181,
1.43941
],
[
8.62232,
9.29823,
9.33532
],
[
7.11586,
4.45485,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_18510"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4938155762122692318506749 | 4938155762122692318506749856815075721441152460250384060662303559947467661457046674514532595800250545715863449754176211447094340309931404716522666918434837 | 2025-04-16T15:42:40 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.868479 | [
[
-0.234058,
0.596457,
-0.237544
],
[
-0.243719,
0.988665,
-0.080691
],
[
0.760642,
0.498194,
-0.964359
],
[
0.276099,
-0.025358,
0.090012
],
[
-0.851689,
-0.194387,
-0.399189
],
[
0.387868,
0.048816,
0.076677
],
[
0... | [] | null | null | null | null | null | null | 7.268069 | 1.575246 | null | CO_5298261563849329632431723 | 529826156384932963243172344098309787221605329812981782494902715642076354240618490519544893448000020754458411755565412453915208079835751282239085732399224 | 9849835349683932726573122533751635459517331534514124698411008745894675660394519537337228375915507884057443269615366280622149032384520633969580620028155066 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.08435,
11.54393,
13.8362
],
[
6.3543,
8.96903,
4.5781
],
[
5.75723,
5.93369,
4.13384
],
[
10.25389,
2.31208,
14.47539
],
[
7.84585,
1.65083,
1.72393
],
[
8.47838,
9.17633,
9.31518
],
[
6.89268,
4.2667,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_16363"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4927050488702522324133272 | 4927050488702522324133272000855966970785599514905865489263229092601067379849138115113067579216011457599463532737234711178329748869724833221014803960025214 | 2025-04-16T15:43:52 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,895.626932 | [
[
6.03753415,
-2.22811374,
0.9807825
],
[
-2.49960256,
1.19035938,
1.21647899
],
[
-3.38146796,
1.24055672,
-1.83854819
],
[
0.04846325,
-0.01965343,
-0.28852006
],
[
-0.02926304,
-0.09170568,
0.16463914
],
[
-0.01760745,
0.0006... | [] | null | null | null | null | null | null | 6.509857 | 0.318085 | null | CO_7968787843751784722165222 | 7968787843751784722165222598188388979924467685870202732805163306160963643905072801653138737901812257999265343090934672171878756919737384549916133318247866 | 3884951346259809410105661973559585940995039858458765412145118938455566342696220326724763474600821929366906590673121132317231364170584464124249860874437314 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
8.82024596,
8.84254585,
6.17109859
],
[
9.99150601,
8.39437739,
5.60796559
],
[
7.80438762,
9.18679972,
5.6448983
],
[
8.89244404,
8.85938021,
7.28690102
],
[
10.63192813,
0.0320435,
3.78230361
],
[
-0.00825553,
2.50334307,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_395"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4927812353641972962515100 | 4927812353641972962515100506885169439392505535093481931171621308318875824315807018668276996081031127613136929640402809966294438215144603047642372514045021 | 2025-04-16T17:45:47 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.128103 | [
[
-0.054001,
0.050768,
-0.013105
],
[
-0.093388,
0.167239,
0.888421
],
[
0.533905,
-0.196665,
0.039705
],
[
0.345885,
0.092606,
0.250116
],
[
0.240254,
-0.212934,
0.303378
],
[
-0.447443,
-0.156357,
-0.897059
],
[
-0... | [] | null | null | null | null | null | null | 5.636035 | 1.527563 | null | CO_1319474677931390645403314 | 13194746779313906454033144729814063417397961383857389926479703438807919422481906133431784473570705892484572717793353756548063334634457480095750621189456997 | 1668622241164512118409617597349527652463208789875331447341467550000984895303136706213989616411333672652311728475115468380661134228493513621279581806187572 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.38388,
10.76715,
13.42034
],
[
6.22927,
9.27522,
3.97062
],
[
6.17223,
6.85479,
4.07321
],
[
10.32111,
1.76575,
14.36566
],
[
7.29791,
1.39853,
1.56279
],
[
8.76018,
9.43047,
9.2464
],
[
7.26243,
4.10554,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_20704"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4927236277061319503140135 | 4927236277061319503140135481749286390523503113983439386787179173710182404089909454793803965033922525148949377261712020863241313584708412649080289494496978 | 2025-04-16T17:52:48 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.680015 | [
[
-0.180765,
-0.172558,
-0.020085
],
[
0.398571,
0.1905,
0.150402
],
[
-0.007002,
0.171604,
-0.16813
],
[
0.412743,
0.679799,
0.035822
],
[
-0.023306,
-0.19013,
0.270799
],
[
-0.14735,
-0.1103,
0.290117
],
[
0.17971,... | [] | null | null | null | null | null | null | 2.500295 | 0.90112 | null | CO_4333067850466499711379479 | 4333067850466499711379479174682229595702734507214064410065811627619822056712033558681944085404851657170114453882935314159283342464105541517322192158750669 | 6459483038695668444249788286957524072650398563695031397488272824823231077862944102380888931550351060000929607570448855441716563960832171095536845699207224 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.79575,
6.99761,
-2.70773
],
[
2.05416,
3.52292,
-1.15297
],
[
6.27494,
9.37389,
-1.78355
],
[
0.49067,
8.1412,
-1.41804
],
[
3.09162,
0.27626,
11.53849
],
[
0.59077,
0.10745,
3.23171
],
[
3.82384,
6.81693,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_5239",
"lips_20k_train_17437"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4927116705124322008592938 | 4927116705124322008592938808085597115822257736709202127814482149649557970168018939279266361553573220752877148602609394406445867549898710958007271426830401 | 2025-04-16T21:23:51 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.206529 | [
[
-0.314814,
-0.056347,
0.725553
],
[
0.55317,
0.309345,
-0.134706
],
[
-0.08813,
0.230341,
0.889771
],
[
0.27575,
0.389096,
0.009132
],
[
0.339099,
-0.370983,
0.357842
],
[
-0.357388,
-0.529157,
0.106241
],
[
0.2004... | [] | null | null | null | null | null | null | 5.444097 | 1.625864 | null | CO_5901553878507039368543846 | 5901553878507039368543846452229337530708012417644823443159849889141220326374592707453412138287612696836195203582794596248520603808183290494799707961022783 | 4917406828267101818415667480126252520654659670972861951331954703593136521036032583672690663382419141694738739819537415164756098727757781058636661514500844 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.86569,
11.12769,
13.40874
],
[
5.67407,
8.87483,
4.48251
],
[
6.62622,
5.65499,
3.8058
],
[
10.20599,
1.32456,
14.44651
],
[
7.12327,
1.02885,
1.36376
],
[
8.94829,
9.73532,
8.77037
],
[
6.48372,
3.79988,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_24895"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4933891678690909405305946 | 4933891678690909405305946373830421864004094875560769644555620250430712559194548433149223361835877967290378437437971422480266612774792218921568302343474691 | 2025-04-16T17:15:37 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.629406 | [
[
0.262038,
0.430115,
0.121756
],
[
1.663649,
-0.305329,
0.328699
],
[
0.269419,
0.11067,
-0.22891
],
[
-0.283659,
-0.043322,
-0.486672
],
[
-0.194178,
-0.144077,
-0.140119
],
[
-0.046781,
0.256026,
-0.193747
],
[
0.... | [] | null | null | null | null | null | null | 5.456753 | 1.476581 | null | CO_1018459711346060442018259 | 10184597113460604420182594506564238904370423402785001078381089412991307063173691498443746231073543475008954204546050215058084873134679480750558536495028176 | 2021255935656797652261966478026253050078552298306377131127445823664170307973656742205296958974228476648884112499493896710029525151451090624763332456777285 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.87646,
11.59185,
13.55119
],
[
6.01389,
9.23385,
4.54316
],
[
5.72296,
5.89154,
3.62134
],
[
0.07424,
2.25335,
14.62409
],
[
7.48265,
1.79883,
2.05967
],
[
8.61906,
9.03879,
9.41262
],
[
7.66998,
4.65682,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_16785"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4933638268383670388352425 | 4933638268383670388352425432925689980139689699198691565075050349115855879252609708761068199553777374235306468783591328461510262865391793026622543480326477 | 2025-04-16T21:52:07 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,306.388043 | [
[
0.094106,
-0.133844,
0.348018
],
[
0.453744,
-0.327703,
-0.471768
],
[
0.48913,
-0.365991,
-0.452146
],
[
0.988454,
0.383598,
0.283159
],
[
0.066322,
0.297935,
-0.384337
],
[
0.383401,
-0.265436,
0.652656
],
[
-0.1... | [] | null | null | null | null | null | null | 5.502093 | 1.554036 | null | CO_9460152389278559663191594 | 9460152389278559663191594241674683683481104812260857058699244242144983470012470997199342999749341684613179173421820201650268236522420510826186537337778969 | 3591301401460425789714775410800604612955662793515410860324963934711689659062853121583439090553354162011915192908746249238666920626088323698859775091226379 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.89516,
11.35049,
13.55977
],
[
6.0313,
9.35584,
4.61252
],
[
6.38419,
6.45079,
3.8416
],
[
10.37373,
1.52837,
14.56744
],
[
6.90911,
1.14275,
2.37978
],
[
8.64874,
9.50836,
8.91984
],
[
7.68188,
4.03831,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_7533"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4933875432163647445416330 | 4933875432163647445416330087806862639196481084263107280762437808288279232103273817794447320222102207371628276177811738517894857643244183506868774765299414 | 2025-04-16T21:37:22 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,305.171602 | [
[
0.074741,
-0.217246,
-0.280072
],
[
-0.23556,
0.682373,
0.763888
],
[
-0.019452,
0.720023,
0.432304
],
[
-0.063237,
0.224623,
0.350455
],
[
0.335482,
0.44116,
0.149084
],
[
-0.808179,
-0.368609,
0.59073
],
[
-0.255... | [] | null | null | null | null | null | null | 5.612762 | 1.516198 | null | CO_5355011598666856406699192 | 5355011598666856406699192673942132826142222776860223519228980293400726295868051508537418814143428319445774104157921858744486365778380195658425399404168526 | 1427820619641752909067017086426400300898491781478565665660213564670390231791894691020945013781240015530898479865067130800611328799612461518554391435533700 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.06906,
11.40761,
13.67997
],
[
7.32743,
9.829,
5.8804
],
[
6.1134,
7.30286,
3.81438
],
[
10.37603,
1.20444,
14.61261
],
[
7.21099,
1.69736,
2.08769
],
[
9.07124,
9.83515,
9.14408
],
[
6.68244,
4.58431,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_2861"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4933323341746418933401342 | 4933323341746418933401342481508294077148110847496930164450268651728447660844390514891823850541114914326562634194267085204712372063124499272842901079495164 | 2025-04-16T20:35:09 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.517547 | [
[
0.347545,
-0.090524,
-0.244761
],
[
-0.378735,
0.960746,
0.448549
],
[
0.331847,
0.34621,
0.239882
],
[
-0.705806,
0.501272,
-0.378352
],
[
-0.197264,
-0.594483,
0.040387
],
[
-0.081424,
-0.407837,
-0.015377
],
[
0... | [] | null | null | null | null | null | null | 2.407403 | 0.801616 | null | CO_5384117612863085119132593 | 5384117612863085119132593944056213273143704979471169848722142665046354868458921092621699388490515887352248220705051076708604149678382669448656206019431747 | 7674653363964342536532150187054429777893534952237693750758646021104132318634346986168930481815215109202178176123915608583058951507048476717234947691504537 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
8.57659,
5.70801,
-4.23232
],
[
3.61176,
3.64106,
-0.41595
],
[
6.82288,
8.13701,
-2.53555
],
[
1.67168,
10.13549,
-1.08581
],
[
0.26024,
10.70704,
7.80078
],
[
0.9734,
0.19742,
3.92406
],
[
3.67469,
7.20096,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_7540",
"lips_20k_train_17971"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4935030239423580058510987 | 4935030239423580058510987754954721088184413519621151786898153523782099056594966956803352877309296494730725894932545869638927620336243750438731154335460017 | 2025-04-16T18:35:23 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.77029 | [
[
-0.175315,
-0.355778,
0.302609
],
[
-0.480575,
-0.424795,
-0.659141
],
[
-0.197806,
0.001454,
-0.277061
],
[
0.572919,
0.416876,
-0.536537
],
[
0.465175,
0.710394,
0.242399
],
[
0.773629,
0.068383,
-0.277252
],
[
0... | [] | null | null | null | null | null | null | 5.676961 | 1.410103 | null | CO_1288661257738545717218915 | 12886612577385457172189152088243025343764663022777576789613038890450956165482551981883334266344490961047229794719436026649155051678294367618481200757151154 | 2038715533459744869443117903397737816403619846843459604553009760371599646401187749801051942626848234543978111324710500746384875060429808936382716657701894 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.01802,
11.79447,
14.31174
],
[
7.34476,
9.17357,
6.06019
],
[
6.39568,
6.93977,
4.08274
],
[
10.18614,
1.78058,
14.6086
],
[
6.77093,
1.19108,
2.10129
],
[
8.93253,
8.97489,
8.68235
],
[
6.40117,
4.60645,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_4761"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4935366420913839046420526 | 4935366420913839046420526422033817935693070832007769553274868914121121001864187254912482559590583594204684080172688297102691952919388374690343685707457644 | 2025-04-16T15:44:31 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.650902 | [
[
-0.20604,
-0.018549,
-0.2158
],
[
0.115883,
-0.091854,
-0.028146
],
[
-0.894706,
-0.748531,
0.481696
],
[
0.244058,
0.371901,
0.060937
],
[
0.069828,
0.193993,
-0.223003
],
[
-0.409418,
0.38865,
0.166577
],
[
0.320... | [] | null | null | null | null | null | null | 3.573144 | 0.867451 | null | CO_5102356451218576621679663 | 510235645121857662167966392482836732888063164048212331478748479494724498662041407882659569368767450803891987716429330878684811194513948125278943004924065 | 6340891174961338672619591381052318224355976963973080796287409517513597622557114322338118536087809328560746111013630180284755844911697185370426658501371231 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-1.62909,
5.80289,
-0.17026
],
[
2.54559,
3.61809,
-0.99625
],
[
7.32676,
8.75838,
-2.79676
],
[
0.41505,
9.18803,
-1.01021
],
[
-0.14313,
11.06294,
-4.16326
],
[
-2.71048,
11.10631,
0.42112
],
[
3.57161,
6.507... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_6327",
"lips_20k_test_2453"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4935513706621646707209444 | 4935513706621646707209444207434799590795155197495490863635825520063670363933082267188071967212430894050788048040849288684841081432799313773751963943199318 | 2025-04-16T16:48:35 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.525349 | [
[
-0.153618,
0.363579,
-0.321019
],
[
-0.010352,
0.082244,
-0.04464
],
[
-0.237373,
0.092981,
0.155151
],
[
0.03793,
0.073058,
0.643103
],
[
-0.134088,
-0.101286,
0.069534
],
[
-0.053566,
-0.01971,
-0.099808
],
[
-0.... | [] | null | null | null | null | null | null | 2.295725 | 0.7675 | null | CO_4511310242318492809205206 | 4511310242318492809205206963537271757212421788017077040933500667073374552761742966955167267252244918748881563420860716439795862076159085665876244711858593 | 13161471385255298551167867010122017877045382327254066725486600222423442177301204028801190737624919020822578752726935952049029433698929789662885578775309561 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.07558,
3.75813,
9.89451
],
[
3.3475,
6.93603,
-1.18194
],
[
7.03982,
8.15668,
-3.24096
],
[
-0.02551,
7.84892,
7.92113
],
[
0.43623,
1.33361,
2.06898
],
[
0.80487,
8.57876,
-1.21035
],
[
-2.12155,
7.2919,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_5987",
"lips_19784"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4935011075410978834725505 | 4935011075410978834725505889586813723144625653428826931551614945276706189988611051950509724322381393839154404633322672059251679233108681726805501350534203 | 2025-04-16T21:22:14 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -358.637739 | [
[
0.22195,
0.071365,
-0.077911
],
[
0.212903,
-0.405485,
-0.401092
],
[
-0.211654,
0.250099,
-0.089433
],
[
0.474677,
-0.826016,
0.026189
],
[
0.52892,
-0.175426,
0.152556
],
[
-0.009139,
0.064678,
0.031754
],
[
0.01... | [] | null | null | null | null | null | null | 1.991336 | 0.774288 | null | CO_1126360339782930627222208 | 11263603397829306272222085115973004169337071407873162718690131836523799009886156066532615203916136943904057837247162872227259227301033869062818211362632851 | 5380116681574239796221045983425464610623571388256832683941423960059113638275665271184701857783312042777889507520959400833455380041268852814151605812512740 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.00432,
3.85719,
9.3327
],
[
3.49247,
6.76309,
-1.24141
],
[
7.37555,
7.87041,
-3.32364
],
[
-0.9789,
7.24489,
8.45848
],
[
0.81023,
1.09672,
0.75291
],
[
0.89167,
8.19369,
-1.28124
],
[
-1.7459,
7.5402,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_19587",
"lips_20k_train_6605"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4935053396017803681482389 | 4935053396017803681482389060590706555939676853043613902253354316433638214133915796411563689133501959999046586729505567244621464145559886357856113902069738 | 2025-04-16T16:04:50 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.562445 | [
[
-0.540191,
-0.196526,
-0.595248
],
[
-0.311068,
1.155555,
-0.291708
],
[
-0.389662,
-0.053931,
-0.017021
],
[
-0.5903,
-0.554598,
0.5523
],
[
0.093388,
-0.256605,
-0.514944
],
[
0.699722,
-0.437562,
1.678375
],
[
0... | [] | null | null | null | null | null | null | 6.052192 | 1.533705 | null | CO_1104497613431341649721170 | 11044976134313416497211707538009194025520828553320701599141776686644451230173348020887823235381609670919876363972808597204244902218422961335550726673272614 | 9923825678562968573784137672443591512930216363434005044453308268344249105726467593947699464964864057310762855368054579226486543253724731843776232494968615 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.15303,
11.29237,
13.90167
],
[
6.18391,
9.0324,
4.67371
],
[
6.04293,
6.38912,
4.36501
],
[
10.15075,
2.44052,
14.51454
],
[
7.41474,
1.79474,
2.36547
],
[
8.34135,
9.28499,
8.9364
],
[
7.09524,
4.54857,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_15688"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4935697077688534768010368 | 4935697077688534768010368359908902220529426811637865196319812210801557063248003501096886663640290319170241856759775351417638363628358039606710593797292658 | 2025-04-16T16:02:27 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -356.839384 | [
[
0.505464,
0.045999,
-0.506287
],
[
0.168407,
-0.644788,
0.215921
],
[
0.802923,
0.00083,
-0.114449
],
[
0.052179,
0.061357,
-0.00654
],
[
-0.573714,
-0.369914,
0.049082
],
[
-0.545346,
-0.111053,
0.048107
],
[
0.06... | [] | null | null | null | null | null | null | 3.946551 | 0.982844 | null | CO_1108680436172638526820082 | 11086804361726385268200820122478128073364758455438569277199247120410807584797168920974886822033225442927896091331775602054800957218978657564958150688327684 | 10426229290856878886653008361596515053281292540453076833255682742982950734375330226029956916116038287863619293380659875657389475910741401495818580174471685 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.33166,
4.01138,
9.2264
],
[
3.99146,
7.39169,
-1.03714
],
[
9.57611,
6.62982,
-2.79166
],
[
-0.27427,
7.58532,
8.73217
],
[
0.5779,
2.21149,
1.87055
],
[
0.77148,
9.96529,
-0.8475
],
[
-2.89181,
10.78586,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_2253",
"lips_22701"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4934711681044605522667942 | 4934711681044605522667942894761113561162603645842614000819908436555447580358698502356833001081999274669879959574592063986756798454102741395619900988525126 | 2025-04-16T16:57:33 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.65082 | [
[
0.106939,
-0.171906,
0.238469
],
[
-0.264904,
0.141362,
0.124971
],
[
0.43389,
0.275986,
0.065626
],
[
0.124476,
-0.101062,
0.001622
],
[
0.382128,
0.011457,
0.426889
],
[
-0.44057,
-0.099852,
0.457728
],
[
-0.3362... | [] | null | null | null | null | null | null | 2.523278 | 0.827296 | null | CO_7570368880483128951020079 | 7570368880483128951020079558454640230185041019389305755414955932663564444580771224881635641845139794665528118609594953678830973166565413730294689324937355 | 8036220017458130249207234171266924854203733775782815000116730632617978517493544274150694040772273572497755101885218027512168323301619614626127690934295689 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-1.67653,
5.61191,
9.52231
],
[
3.98606,
3.7813,
-0.19858
],
[
6.85542,
8.0413,
-2.97123
],
[
0.56707,
10.1066,
-0.62724
],
[
0.23028,
10.01449,
6.78132
],
[
0.10524,
0.39204,
2.84378
],
[
3.32783,
6.93775,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_10290",
"lips_8916"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4934354394358948249964127 | 4934354394358948249964127909131389471003786353796378059300655050683799623824719505721859283685344319575768846618679835264709520771263438353706579492104563 | 2025-04-16T18:47:00 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,892.350504 | [
[
-2.96449184,
0.07369916,
-1.0792887
],
[
0.25261889,
-0.09739706,
-0.74601856
],
[
2.53252184,
-0.24783255,
1.83254618
],
[
0.41338765,
0.03248521,
1.35875674
],
[
-0.0378239,
-0.53754163,
-0.1144411
],
[
-0.62324474,
0.831974... | [] | null | null | null | null | null | null | 3.15571 | 1.049135 | null | CO_1169715975621888327336809 | 11697159756218883273368097237341469062262516890221995957056531704097325802198852881922597051738002519355149104393296181924594323471484925101254973498323131 | 769871074364971849114634006585107570906660207519316602469712307101314574522595999958398092265882822819655710374536529129527490008814835702862540906690894 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.11861837,
7.17338992,
5.84269053
],
[
9.65439451,
7.32254436,
6.91174238
],
[
7.79200148,
7.30321448,
5.51270062
],
[
9.56497044,
6.7591752,
4.73800192
],
[
10.63748575,
0.05064081,
3.83138471
],
[
0.16700363,
2.46340446,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_2574"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4934689290043410919608105 | 493468929004341091960810595436555666161783014295328341424872893754719627340052445847202692982137895780242737722852867428671862166534837531052630058806582 | 2025-04-16T17:17:12 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.436136 | [
[
-0.229265,
0.011439,
0.317485
],
[
1.156003,
-0.129169,
0.264876
],
[
0.699593,
0.13279,
0.048869
],
[
0.448608,
-0.439468,
-0.898133
],
[
0.535367,
0.851373,
0.129903
],
[
-0.084,
0.156122,
0.040859
],
[
0.112337,... | [] | null | null | null | null | null | null | 5.034281 | 1.528104 | null | CO_6348196634183884783826491 | 6348196634183884783826491320894946998615290696994167506095025548760401144948447758543988967852536075130525155995052901336701241242580604197580429198712532 | 4302659553966983611813222464284800710752803718840963180647670424638982473176918190726494471862522818559041376080651593572115131883164447919007031842055480 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.09299,
11.46741,
13.71275
],
[
6.05889,
9.1253,
4.4259
],
[
5.01309,
5.60334,
2.77412
],
[
10.512,
1.64492,
14.84942
],
[
6.27401,
1.19081,
2.33705
],
[
8.49393,
9.28097,
9.1802
],
[
7.36094,
4.18571,
2.4... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_10931"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4934946058603754372943985 | 4934946058603754372943985167599636876620934146679084243645746676277546167775143346976378548369707141989731070656790049865418574742447113180017445083382069 | 2025-04-16T22:03:29 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.609741 | [
[
0.05185,
-0.120858,
0.08942
],
[
-0.222599,
0.306988,
0.171166
],
[
-0.347456,
0.167245,
0.003382
],
[
-0.096147,
0.008338,
0.101606
],
[
-0.404109,
-0.122726,
-0.397373
],
[
-0.081154,
-0.17608,
-0.381071
],
[
0.2... | [] | null | null | null | null | null | null | 2.630143 | 0.849018 | null | CO_9717630676854866522490131 | 9717630676854866522490131657322462576026306087205467305697571428894184724703190427819501324869988581031052471507040694931789780248009907890250060303509426 | 8174934248678964981422677351345474581946642114008640331834334516714145586264734077150134499139785447174644334430502663681536170451984294010528690789115198 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.13429,
6.26248,
-4.5795
],
[
3.6245,
4.21037,
-1.41619
],
[
7.01869,
7.87713,
-2.97263
],
[
1.01716,
10.10667,
-0.80031
],
[
0.15419,
11.02334,
-4.38502
],
[
1.21592,
0.18435,
4.48626
],
[
2.92584,
7.027,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_7371",
"lips_20k_train_12921"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4931897918477935327596062 | 4931897918477935327596062644452519581025213839450785461268374502542211567967190816764481921703660425906325083883421072391446542204051605202895285732841278 | 2025-04-16T18:22:53 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.061439 | [
[
-0.141978,
0.498273,
-0.188032
],
[
0.735951,
0.101855,
1.125772
],
[
-0.231932,
-0.331635,
-0.003897
],
[
-0.792952,
0.81264,
-0.062669
],
[
-0.222244,
0.215386,
-0.063818
],
[
-0.443455,
-0.465929,
-0.355971
],
[
... | [] | null | null | null | null | null | null | 7.782341 | 1.532697 | null | CO_4553479464574532309680242 | 4553479464574532309680242360361506054356771427540265882806983097094663255499262328826015435034182905136137899015439074964786649569442495708249404225760169 | 409195590965052027886662363472061256334841421312897761594794849154255159191980140015688940934132012073694507824591844531892713338682980230706586021881876 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.05445,
11.46393,
13.87793
],
[
6.18085,
8.61579,
4.03668
],
[
5.04081,
7.54695,
1.58383
],
[
0.41307,
1.60514,
14.64519
],
[
7.39262,
1.5218,
1.94435
],
[
8.85135,
8.93988,
9.12714
],
[
6.69847,
4.37456,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_17228"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4931310490797304958499725 | 4931310490797304958499725205752138491942843970266898680253530662332151399661284499131341220804800493790719429861305976276150233970116073517205554771963587 | 2025-04-16T18:28:12 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,306.090964 | [
[
-0.014018,
0.651547,
-0.787731
],
[
-0.089746,
-0.173085,
-0.265653
],
[
0.893916,
-0.094584,
0.023753
],
[
-0.078711,
0.137017,
0.743934
],
[
0.212467,
-0.98061,
0.105205
],
[
0.076716,
0.163347,
0.643072
],
[
0.2... | [] | null | null | null | null | null | null | 5.217656 | 1.414643 | null | CO_1027822760214496894169717 | 10278227602144968941697176254836052157754787208562412610017091046519928396876269423656870418327698252878725138518467800618282775899729332737280980502468990 | 13230291379096328272889150354367892030254954379533686679432353098785928768524424158462586298589258211928965288633462015672902325888324072949248533250897770 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.71688,
10.42109,
13.38963
],
[
7.9146,
9.18809,
4.42238
],
[
5.78901,
6.95112,
4.09762
],
[
10.22041,
0.49889,
14.99298
],
[
8.66968,
2.67379,
2.61051
],
[
8.64605,
9.09092,
8.71418
],
[
5.15809,
4.81499,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_1993"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4931612137373761732205434 | 49316121373737617322054347937350991491247934916003666363055905014147419226914853693748805876715390539999784933019222536282677157375940727724857185345195 | 2025-04-16T18:52:40 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.13 | [
[
-0.622114,
-0.061584,
0.283703
],
[
-0.431832,
0.008507,
0.204156
],
[
0.150504,
0.454142,
0.139502
],
[
0.204125,
-0.253088,
0.159104
],
[
0.400692,
0.1474,
0.985207
],
[
0.240484,
1.113336,
-0.435486
],
[
0.25635... | [] | null | null | null | null | null | null | 5.60752 | 1.478516 | null | CO_8370740478630332654336992 | 837074047863033265433699234544210891281659830125419501927398659969404997982225190841556145015055970395751955412165781428277522591109736320955834803412857 | 12941663915675946856526721630932172941605641393312268655189574900492940337431808278911078957125931480054352301568274429421897209410983919472207330843061388 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.82771,
10.52442,
12.84121
],
[
6.40122,
9.20138,
4.44747
],
[
6.04025,
6.04599,
4.30496
],
[
10.51454,
1.41671,
14.32515
],
[
6.78126,
13.20795,
1.95856
],
[
9.32471,
9.25299,
9.17184
],
[
6.53969,
4.3303,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_22017"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936823107063027789973779 | 4936823107063027789973779833315366790654974861622375397692692683829726440649473973817727182630812276929249103245456985239136078529258822534573184101388505 | 2025-04-16T19:02:27 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.248205 | [
[
-0.486385,
0.670488,
-0.194432
],
[
0.460576,
-0.857801,
-0.114312
],
[
0.153726,
0.46879,
-0.107958
],
[
0.518457,
-0.300029,
-0.031425
],
[
-0.205363,
0.041027,
0.165207
],
[
-0.322499,
-0.557951,
0.252565
],
[
0... | [] | null | null | null | null | null | null | 5.878216 | 1.502279 | null | CO_1173363707195634472257868 | 11733637071956344722578687768251233096658982862078321685004782499087607356140887864379929943698305007879666738224621618901047170746401288617407373836393604 | 8692255741702615817186543767223996162250150224246213347195842215492830681177094066512240525857130514063798284984892391489655501195661092141632719735398233 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.92054,
11.09475,
14.07649
],
[
6.24141,
9.50345,
4.54644
],
[
5.71143,
5.92712,
3.60444
],
[
0.23098,
2.09512,
14.58758
],
[
7.65082,
1.52116,
1.38437
],
[
8.68187,
9.36371,
9.00612
],
[
7.28843,
4.4232,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_16313"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936510684153099024742720 | 493651068415309902474272059992025977119616757077594076979302770391909718748367290097328438897129747361022327627978683080614724068440578100862020007178038 | 2025-04-16T15:41:31 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,891.327529 | [
[
0.1390222,
0.88403584,
0.28253833
],
[
-0.21124423,
-0.42158403,
-0.01400115
],
[
-0.21192213,
-0.26451509,
0.2886597
],
[
0.44543298,
0.13740494,
-0.56303488
],
[
-0.14368207,
-0.70469094,
-0.53293854
],
[
0.54266624,
0.46274... | [] | null | null | null | null | null | null | 1.908832 | 0.864764 | null | CO_5848698316715860836825632 | 5848698316715860836825632673859268010499436276132132051413712884304388457591425535404617453611181413845886416989293680081297967509024680758916221543720562 | 10639613958627185467909924232264803083253248678814775052350723760779473282604608873585006402505995335024643030056274235270341605190503660225379805947499016 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.20050902,
7.59016389,
6.58396164
],
[
10.21322968,
7.57809593,
7.18242829
],
[
8.16582976,
7.77633701,
6.0502494
],
[
9.68990358,
6.08690731,
4.68543686
],
[
10.78769916,
0.22486112,
3.98894547
],
[
0.0232388,
2.57828473,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_5862"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936181975750253205521320 | 4936181975750253205521320804423609707733023950908296759728832310537719635167350680851862772800493263669119423665180844061779650160382939150153741852195549 | 2025-04-16T21:14:40 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,307.241456 | [
[
-1.006958,
0.000993,
-1.182414
],
[
-0.260921,
-0.366232,
0.622395
],
[
1.250121,
-0.383284,
-0.154855
],
[
-0.017239,
0.51507,
0.63342
],
[
-0.52615,
0.007235,
0.629801
],
[
-0.175345,
0.016247,
0.449832
],
[
0.23... | [] | null | null | null | null | null | null | 4.828098 | 1.414844 | null | CO_1340673695771627871812741 | 13406736957716278718127417087350091071485128961265907304591254771919561280366304452318051954431836569174212453440480259859405755189280133718342514890259143 | 5817694771314374231826845090011350846463074826651977525532276423266473325984575676115939678199369959987076330354922246366281268810984116432232057169544155 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.42351,
11.04612,
13.31463
],
[
7.46291,
9.21811,
4.2389
],
[
5.52597,
6.51981,
4.54685
],
[
0.14002,
1.46913,
14.49783
],
[
7.87914,
2.44309,
2.10659
],
[
8.71932,
9.0558,
8.79983
],
[
5.23587,
7.10784,
1... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_1130"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936475183940797047937773 | 4936475183940797047937773954280187947183635309670531029141880108285658139834718599566535673736182438433762864587760135176362045201370230830444989734469437 | 2025-04-16T18:55:10 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,889.636718 | [
[
-1.04150592,
0.00188718,
-0.03421232
],
[
2.19563179,
0.16496998,
0.92106008
],
[
-1.27623255,
-0.0918378,
-1.03565404
],
[
-0.24334056,
0.25522521,
0.19100529
],
[
-0.73681747,
-0.85076577,
0.07739518
],
[
0.2303893,
-1.63096... | [] | null | null | null | null | null | null | 2.808138 | 1.052258 | null | CO_4592554588878385573281891 | 4592554588878385573281891294144052003434000533464951303017823328983880456955927041103365523201151135789425044294131147846053172673323251460409542868024321 | 11166481574966182918109832397616629411896102827836989981278944081768535584251802701701512179555985749457174640539968682464226807575618771724288495667582184 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
10.75521251,
6.68919404,
7.72105152
],
[
9.70516241,
6.66333006,
7.13410049
],
[
11.75668861,
6.71859566,
8.36318081
],
[
9.43757643,
5.35534094,
3.99711475
],
[
10.55428661,
-0.09586331,
3.80768881
],
[
-0.18148319,
2.4727690... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_3325"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936661682022879203779462 | 4936661682022879203779462620844456948353675232882937899399526039097585449714502686535650274723268944869775247810127831998332596394097272427754168738030343 | 2025-04-16T20:42:25 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,889.025566 | [
[
-3.32755487,
-2.95962862,
2.67225207
],
[
0.8370012,
0.81288281,
-0.54350687
],
[
2.47298368,
2.1862483,
-2.18154686
],
[
0.32580716,
-0.21357009,
0.4237294
],
[
0.94701977,
-0.69663759,
-0.07080257
],
[
-0.08097321,
1.9486264... | [] | null | null | null | null | null | null | 5.193549 | 1.114576 | null | CO_6204434258235784628121607 | 6204434258235784628121607884094041107407498795963541567650099351166976729784603102604716881611610817099389763496056852515413525359227144489810825547203140 | 12874512218220453347629444808957087471532603415117602184252802859924944866809101620650088479278831242250474220051932990872435540092199855666481348795504397 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
10.21892777,
5.64873008,
8.32668235
],
[
9.47522941,
4.9775396,
8.97499909
],
[
10.90798201,
6.28130019,
7.67591829
],
[
7.97729083,
6.36550257,
4.32659106
],
[
9.55890772,
-0.13298315,
4.27446378
],
[
-0.72819826,
2.13144951,... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_4844"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936827090045424322466123 | 4936827090045424322466123673376853673948133085742099993371952319134782757288880802230297567399867816301954520744825614705374535465885978433008902161115279 | 2025-04-16T18:45:21 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.639087 | [
[
0.102325,
0.29349,
-0.145132
],
[
0.25993,
-0.257373,
0.54382
],
[
-0.11618,
-0.251079,
-0.039858
],
[
-0.281545,
-0.345806,
-0.459742
],
[
-0.112696,
0.260606,
-0.148888
],
[
-0.131974,
-0.002637,
0.035451
],
[
-0... | [] | null | null | null | null | null | null | 5.500296 | 1.489952 | null | CO_5954723853741055964609505 | 5954723853741055964609505818555515652590667921679202450788957849490044639993921287156942423262802996021621842519138588630165218912135790561192457380325532 | 1995965446993558109973660323150448193992977130073794919109718495750588637251733142404460238662287109088434684251135997308646527498026702591884428624539250 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.78697,
10.91187,
13.59341
],
[
6.14126,
9.24906,
4.26698
],
[
6.491,
6.54898,
4.20332
],
[
0.25516,
1.57499,
14.54801
],
[
7.22219,
0.9033,
1.41032
],
[
8.91427,
9.64076,
8.96137
],
[
7.26289,
4.18586,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_21433"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936642286780303235918585 | 4936642286780303235918585818724603435705753715395468132312786728032547108992640173769969671483331164014597837216478681295458909974509553485862505562629807 | 2025-04-16T17:45:43 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -356.867795 | [
[
1.071677,
0.705246,
-0.45606
],
[
0.785804,
0.569164,
0.617004
],
[
0.395421,
-0.040049,
0.124344
],
[
0.034325,
-0.037064,
-0.219701
],
[
0.174316,
0.535479,
-0.201119
],
[
-0.354721,
0.2128,
0.281342
],
[
-0.5893... | [] | null | null | null | null | null | null | 2.639462 | 0.939505 | null | CO_7862104236439781386004206 | 7862104236439781386004206980413950045942761408319188321299714549474534796029056635801214906273863792714915820806698149077912120563368228682077672081114513 | 7572634693107097753148555883705890647242906159363701105568565284952830898214079262509686082183799564734442468304497694715527615551469694284345404541783218 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.33509,
6.87711,
-2.52172
],
[
2.16274,
3.24296,
-0.72933
],
[
6.83295,
10.17366,
-2.37746
],
[
-0.23642,
8.75896,
-0.27882
],
[
0.23682,
10.3858,
8.1363
],
[
0.72885,
0.85772,
2.01264
],
[
4.23728,
6.9828,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_test_25",
"lips_5876"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4936707680229047001861895 | 4936707680229047001861895620924537535524984489289174638377547700266255323691157153265454431542177806108024537955798611106727085279308199636424905534129791 | 2025-04-16T16:23:19 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,306.227147 | [
[
-0.717517,
-0.196473,
1.856426
],
[
-0.172584,
-0.625865,
1.008738
],
[
0.801048,
0.084151,
-0.490427
],
[
0.390394,
-0.002503,
0.243612
],
[
-0.361923,
0.501104,
-0.783316
],
[
-0.5455,
-0.079989,
0.003361
],
[
0.... | [] | null | null | null | null | null | null | 6.890683 | 1.594158 | null | CO_4666007394930531589056993 | 4666007394930531589056993782226023125298136861662712206899534579986234379487057824004866312142678255424414920020235009407263176220739219412699570056384718 | 8421402010213370385963565320988085931953095168702939972315627148737602263225908447567287040517540166788715830762660244410422257283221686725669718672088874 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.84683,
11.46308,
13.38197
],
[
6.1817,
9.49634,
4.22462
],
[
5.53489,
5.7768,
3.40502
],
[
10.51176,
1.46354,
14.19583
],
[
7.27698,
1.29624,
2.55807
],
[
8.80461,
9.2466,
9.14493
],
[
7.58332,
4.2982,
2.... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_19752"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4937695312767095531644549 | 4937695312767095531644549000794079155219114827638428546377287409307691857851234362198636053996930768847197061962458381841674467149762978154602259020904353 | 2025-04-16T20:40:07 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.337821 | [
[
0.18266,
0.748847,
0.629618
],
[
-0.204971,
0.452909,
0.27278
],
[
-0.034135,
-0.180762,
0.119774
],
[
0.035371,
0.072952,
-0.02139
],
[
0.910126,
-0.167176,
0.085667
],
[
0.151337,
-0.112233,
0.576396
],
[
-0.9689... | [] | null | null | null | null | null | null | 2.073514 | 0.826763 | null | CO_9395629082119118087822146 | 9395629082119118087822146419552991566872013614668860727676928333310939820432367478665684309769874568505887198601874166284307840093731423063444242080654263 | 8363288237758550240882101100932456833548294530946262845373453690735096120857415278413682167895506242545568405961039786768679485598579824856718477996980713 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
0.01537,
3.81656,
9.45197
],
[
3.65278,
6.70155,
-1.06125
],
[
-1.89744,
7.39974,
0.52923
],
[
-0.22121,
8.09578,
8.38641
],
[
0.67195,
0.72272,
0.34397
],
[
0.72087,
9.89819,
-1.03085
],
[
0.77348,
0.34082,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_23535",
"lips_20k_test_3430"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4937659047510906090518228 | 4937659047510906090518228109244165011462517229861515826483146771334836948564568642882631311342706398353416303048280111096361895461272378447040921977053209 | 2025-04-16T15:18:28 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.342564 | [
[
0.052339,
-0.865657,
-0.324861
],
[
0.577948,
-0.945811,
-0.829159
],
[
-0.005767,
-0.126699,
-0.198786
],
[
-0.036436,
0.020283,
1.121492
],
[
-0.357209,
0.188048,
-0.045038
],
[
-0.174756,
-0.72901,
1.263361
],
[
... | [] | null | null | null | null | null | null | 5.458273 | 1.49552 | null | CO_8183548167964747502633154 | 818354816796474750263315455837109845885444660086582092932885252250562478352091164530335497854691290137898594565695972194266091864957818634731017628922316 | 7369559201178930772980094306815724598696308167327678855902205338754788490600770172879238010277395688745377742587695146030740749188689886132291060625608447 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
7.12177,
12.02761,
13.66478
],
[
6.11505,
9.19729,
4.76132
],
[
5.41256,
5.74178,
3.52003
],
[
0.11819,
1.64078,
14.16433
],
[
7.29974,
1.40294,
1.91801
],
[
9.14347,
9.46016,
8.67888
],
[
7.47032,
4.2968,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_13259"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4937983685449867550040816 | 4937983685449867550040816782875102698876377566477224819328528907510819902013622747755777974644815029773423426902530266122167572627877770495554927038008838 | 2025-04-16T16:46:17 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.623221 | [
[
-0.328992,
-0.359415,
-0.035525
],
[
-0.192832,
0.038739,
-0.103483
],
[
-0.023602,
-0.356697,
-0.009649
],
[
0.290092,
-0.101709,
-0.236575
],
[
-0.129548,
-0.590562,
0.168141
],
[
0.211288,
0.15938,
0.0244
],
[
0... | [] | null | null | null | null | null | null | 3.251715 | 0.987614 | null | CO_3170517411844108751914258 | 3170517411844108751914258573854784601387575139970277779249016929624321160869797145220329604770253683878361265041161800469452209131924104037085368177295560 | 9836199327952702779558343072349331162662507822125489587851912607859359406807726136278867184935311393929707388572242073109849133000659623817296646545866978 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.87284,
8.01236,
0.21312
],
[
3.84042,
4.21855,
-0.65998
],
[
10.25138,
5.62913,
6.40659
],
[
0.99769,
10.31425,
-1.06791
],
[
2.15413,
0.75103,
-0.37302
],
[
0.94877,
0.03377,
4.31028
],
[
7.06713,
7.69647,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_507",
"lips_20k_train_11612"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4937310958049759579288993 | 4937310958049759579288993549586146212219087432132183118204766357161373826685628991411199060955348340366700814462833588773940768055230315567454026629138485 | 2025-04-16T18:08:08 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.187036 | [
[
0.310289,
-0.224998,
0.29011
],
[
0.004084,
0.558355,
0.217658
],
[
-0.566244,
-0.196677,
0.350283
],
[
-0.410092,
0.340394,
-0.234291
],
[
0.00084,
0.223581,
-0.483586
],
[
0.155952,
-0.036185,
0.007149
],
[
0.560... | [] | null | null | null | null | null | null | 3.05514 | 0.926024 | null | CO_1022574392331851906198235 | 10225743923318519061982350889405460725972224944087392364227419741119335059026917729231024678171093769586288843263057004669158863910301783224586713531750737 | 5570893661171143333196817763748723859710866449924761077404761863003497410038456386031087302552092419779558414782993701999344149367010050451634821446863158 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.63354,
5.5031,
-1.97129
],
[
3.64659,
4.12513,
-0.22543
],
[
8.46542,
7.49258,
-3.72781
],
[
1.30084,
10.52818,
-1.25711
],
[
0.04305,
10.86838,
-4.15415
],
[
8.5525,
10.89997,
-2.90298
],
[
3.19331,
7.14563... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_16458",
"lips_6909"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4937887220066654214295906 | 493788722006665421429590609180249469720267795538305272257632889491054206392687444976560167268290749323698465488543752604455054042856473619137316250117016 | 2025-04-16T20:41:30 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.225277 | [
[
0.069944,
0.418098,
-0.006978
],
[
0.030022,
0.467644,
-0.013472
],
[
0.517589,
-0.158293,
-0.432077
],
[
-0.164524,
0.029846,
-0.574103
],
[
0.006669,
0.027917,
-0.406727
],
[
-0.231315,
-0.04152,
-0.452692
],
[
-... | [] | null | null | null | null | null | null | 5.329989 | 1.47086 | null | CO_6285005349698191718289975 | 6285005349698191718289975357413239382598192361456676133373387853264796736554896085497917719308546558620138278071877425745097191916601979960328819054856071 | 12229213713285570515376883168161867759413016912670089213822233735467522101638931070894173859349977875475687281891873253552429544819103499494623485438017388 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.99985,
11.28067,
13.61758
],
[
6.23509,
8.90775,
4.60846
],
[
5.56196,
6.02448,
3.37494
],
[
0.1804,
1.69089,
14.3666
],
[
7.20002,
1.0907,
1.8782
],
[
8.75244,
9.29389,
9.09057
],
[
8.21715,
4.05549,
2.2... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_7217"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4939329888188291881484463 | 4939329888188291881484463394824364796504842105901587352718025559594102237334311088836755410478382645512621500333541092497830309973290973341775895652791597 | 2025-04-16T20:21:52 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.505652 | [
[
0.107047,
-0.05116,
-0.127397
],
[
-0.223954,
-0.064274,
-0.135937
],
[
0.2162,
0.197526,
0.195028
],
[
-0.126377,
0.041176,
-0.276041
],
[
-0.797114,
0.775662,
-0.89055
],
[
-0.15333,
0.003868,
0.001431
],
[
0.409... | [] | null | null | null | null | null | null | 2.690666 | 0.858497 | null | CO_4257026418585957485854773 | 4257026418585957485854773709723923004322299231125972531807709001720649556858548135579835654036212784829452185707987575634954082540958737796546604416188363 | 12017896186880113844083243406313606144541084275830861056363043025645201911639935777161161778599028444445434455531217445718307840368596429487519077713521269 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.61411,
6.16588,
6.88859
],
[
3.66997,
4.20006,
-0.75701
],
[
6.96716,
7.7757,
-3.41658
],
[
0.86391,
10.46139,
-0.41427
],
[
0.21519,
10.54623,
8.10626
],
[
0.45608,
0.04073,
3.46988
],
[
3.6226,
7.38253,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 3 | [
1,
1,
1
] | [
"lips_9029",
"lips_20k_test_3883"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4939925917092918927320047 | 4939925917092918927320047313438456258407226170704721578006193806140171409568612713942363597061970219642215263336356735159306801831457351902023094330822252 | 2025-04-16T21:21:56 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,308.721691 | [
[
0.217337,
-0.182526,
0.009146
],
[
-0.550016,
0.275045,
-0.502535
],
[
0.247069,
0.24739,
-0.778624
],
[
-0.558637,
-0.151153,
0.540944
],
[
-0.121507,
0.36061,
0.434532
],
[
0.233436,
-0.206501,
-0.619798
],
[
0.4... | [] | null | null | null | null | null | null | 5.842868 | 1.481245 | null | CO_1248528880073938310966004 | 1248528880073938310966004006518523349246603481136932471136682942195688798017774888107050985542322752970937894945367760343321640406107823764346221276543808 | 1190656790386365520178643046159669581866400923363699599919772743909922362014533759791945720510630344717661619000592961523385589908141889692846418577030794 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.88798,
11.12442,
13.59507
],
[
6.21554,
9.01861,
4.42994
],
[
6.25011,
5.98852,
4.38741
],
[
10.44468,
1.29466,
14.2662
],
[
6.90897,
13.30195,
1.89915
],
[
8.73936,
9.56928,
9.25942
],
[
6.75028,
4.08793,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_22297"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4939133255906787856528284 | 4939133255906787856528284492262104016970544312697257381312533457125674076853066183982189510232650683237455355886378921582245955338426785059760052710016655 | 2025-04-16T19:01:02 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,891.0505 | [
[
-1.72631756,
1.53165996,
-1.0408213
],
[
1.26975317,
-0.71111569,
0.91707519
],
[
0.09574199,
-0.84913917,
-0.23675859
],
[
-0.20653708,
0.38388303,
0.52341812
],
[
-0.00189557,
0.3341886,
-0.81357837
],
[
0.06508795,
-0.51270... | [] | null | null | null | null | null | null | 2.534916 | 1.023333 | null | CO_4201154474911871087607365 | 4201154474911871087607365594820264918509911282947857609445036187052581388505740121496563853460660015052229377073409025534518394076127771268118455928141471 | 1404334015897611507956324083656333450712924600104853787062876709360302793724624535878769033252021268316419090955333850527447274128797944247915729481637802 | [
[
10.638,
0,
0
],
[
0,
10.03,
0
],
[
0,
0,
30
]
] | [
[
9.4116372,
7.06919198,
5.89323177
],
[
10.01329573,
7.02593049,
6.91447113
],
[
8.37216824,
7.70107562,
5.51177811
],
[
9.95463312,
6.15811485,
4.71686535
],
[
10.71078779,
-0.04094254,
4.12394916
],
[
0.00557477,
2.67787238,
... | [
true,
true,
true
] | CHCu48O2 | CCu48HO2 | A48B2CD | [
"C",
"Cu",
"H",
"O"
] | [
0.019230769230769232,
0.9230769230769231,
0.019230769230769232,
0.038461538461538464
] | [
6,
8,
8,
1,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 4 | 3 | [
1,
1,
1
] | [
"fcu_598"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4939150123114111300456247 | 4939150123114111300456247377341893424387802797971162495219390380880971643819640009199984967559624972286955159502065216528278205306735360385873285254469084 | 2025-04-16T17:38:30 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.115669 | [
[
0.019988,
0.030984,
0.209488
],
[
-0.076851,
-0.222198,
-0.297524
],
[
0.127739,
0.473856,
0.21327
],
[
-0.219931,
-0.01802,
0.139785
],
[
0.648474,
1.143857,
0.243307
],
[
-0.964211,
0.04591,
0.723462
],
[
-0.1514... | [] | null | null | null | null | null | null | 3.57255 | 0.969523 | null | CO_1036912472460562520015404 | 10369124724605625200154043474246509041316323282485416251786791878459464333987417073162629060335853106534160062327948839882726409528926585568424144817664923 | 11141117199888437667824370844218358159256938322249982513475651102268413307116403142278422960698101028618515769404886337743381030214952256897427842604535817 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-0.64108,
5.6423,
10.28408
],
[
3.60884,
4.13213,
0.01226
],
[
7.955,
7.37169,
-3.75606
],
[
1.59957,
10.97079,
-1.94894
],
[
-0.37547,
10.98016,
7.39564
],
[
-2.88156,
11.06406,
-0.24263
],
[
3.65805,
7.26028,... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_4434",
"lips_6881"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4930461674966937181512683 | 4930461674966937181512683309489457504401993184853468655969775150340703543624811296812063417495782029410376376806326519737609410982805928518379235935706981 | 2025-04-16T21:23:51 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.141939 | [
[
-0.171682,
0.034685,
0.454246
],
[
1.256851,
-1.13944,
-0.195572
],
[
0.200004,
-0.330665,
-0.096947
],
[
-0.139257,
-1.397246,
0.250065
],
[
-0.257139,
0.213163,
-0.345963
],
[
0.035188,
0.060711,
-0.092875
],
[
-... | [] | null | null | null | null | null | null | 2.725083 | 0.928067 | null | CO_8691393000327952238926173 | 8691393000327952238926173681987050824642554673847614000688322256924380061544318279325247598818351429351000606970400652794160452070824804739807207854850094 | 10590829934186114792711184841546034732593346678398043396224358238461255987606291135486846362531198364258626530903728597021956401057117355921990998581810613 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
9.56032,
5.76376,
-3.80879
],
[
3.26819,
4.6087,
-0.54423
],
[
6.44493,
8.03023,
-2.12118
],
[
0.51679,
10.84823,
-0.33456
],
[
-0.01482,
10.848,
7.8139
],
[
-3.32768,
10.94363,
0.02182
],
[
3.54852,
7.46779,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_test_3089",
"lips_7069"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4930330873820659425454924 | 4930330873820659425454924165812727328781572151781755119656056574151818236688389715770746927503076338985958801825485582780925273363091511756992030161697098 | 2025-04-16T21:52:07 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,306.755 | [
[
-0.555481,
0.202834,
0.038907
],
[
-0.274653,
-0.30124,
-0.317339
],
[
0.249097,
-0.209434,
-0.779058
],
[
0.198655,
-0.328,
0.235143
],
[
0.095586,
0.593209,
-0.56955
],
[
-0.039613,
0.218977,
0.185206
],
[
-1.291... | [] | null | null | null | null | null | null | 5.903491 | 1.472489 | null | CO_3617367784919592644398672 | 3617367784919592644398672747091539643787258205680651031631718170694387100113022707817846075436288269476075459917177548759927515833900327627874109698130614 | 3634334610095390432916196541545985020793547200600604168960610687935711908417138480545149800462492930591128380171189584234480747245572332743467523142375605 | [
[
10.575768,
-0.049882,
0.042349
],
[
-0.066807,
13.964852,
0.052307
],
[
0.073029,
0.059637,
16.077265
]
] | [
[
6.86413,
10.88265,
13.82611
],
[
7.25062,
9.43806,
6.58077
],
[
6.13984,
8.15167,
4.12701
],
[
10.61939,
1.53328,
14.43267
],
[
7.24424,
1.89402,
2.56579
],
[
9.13559,
9.11782,
8.5749
],
[
6.94261,
5.34736,
... | [
true,
true,
true
] | Li64O112P32 | Li4O7P2 | A7B4C2 | [
"Li",
"O",
"P"
] | [
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 208 | 3 | 3 | [
1,
1,
1
] | [
"lipo-quench_3058"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
PO_4932755862727401271457425 | 4932755862727401271457425046005520190017243479156251573964884765955041434171747872847534277403214111035868449802374751286450503928348179579466976234984069 | 2025-04-17T18:16:17 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.918133 | [
[
0.077535,
-0.192916,
-0.095506
],
[
0.457423,
-0.045267,
-0.375796
],
[
-0.029031,
-0.014916,
0.215798
],
[
-0.426875,
0.601375,
-0.362923
],
[
-0.110223,
-0.147205,
0.132003
],
[
0.151314,
0.730775,
0.184163
],
[
... | [] | null | null | null | null | null | null | 4.76609 | 0.999059 | null | CO_2856374555399959474764332 | 2856374555399959474764332062479915698632143781953964651962446074580341447954766121435558512082970951814588273602087357002206043183768720196714948842031761 | 544025313181954264994575213940449390099229439254134296404701001997278216029029929315270468256777966644208381803904160951807762672291089930304776122478079 | [
[
12.049483852,
0.014100787,
-2.826267705
],
[
-3.571931226,
11.145541253,
-3.653909468
],
[
0.023363077,
0.084157872,
12.436688049
]
] | [
[
-1.60377,
7.94295,
0.56587
],
[
3.33575,
4.15429,
-0.57211
],
[
-1.45433,
5.44007,
9.04391
],
[
1.13494,
10.37858,
-1.2139
],
[
2.72349,
0.4577,
-0.79286
],
[
-2.57388,
10.89973,
0.5698
],
[
6.69401,
7.88311,
... | [
true,
true,
true
] | Li27P12S44 | Li27P12S44 | A44B27C12 | [
"Li",
"P",
"S"
] | [
0.3253012048192771,
0.14457831325301204,
0.5301204819277109
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
1... | 83 | 3 | 0 | [
0,
0,
0
] | [
"lips_20k_train_8151",
"lips_636"
] | [] | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.