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22
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1.5818670867761462
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] | [
[
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0.5344229132238574
],
[
-0.4371939999999909,
1.1375899999999652,
1.1827000000000039
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999484_13"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ti,Y, |
PO_1e5d31cdaba430888df82b364 | 1e5d31cdaba430888df82b364e978882511569e3e5465d3d6acd20fb0d11ffc984824eebc52dcbceea7fb1d9ace1c172ed082f29975a63700558450830dde0ad | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -12.832114 | [
[
0.16793674,
-0.35815072,
-0.34810248
],
[
-0.16793674,
0.35815072,
0.34810248
]
] | [
[
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[
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],
[
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]
] | false | 0 | unknown | null | null | null | 0.526925 | 0.526925 | null | CO_2f99d0a914360ba5002510746 | 2f99d0a914360ba50025107465cf65404c450a143429dd47d3ee942f6361cdc32ce72ed4549ad4aa49a66ace8171e0231da9a0fdcf0fa224d482a222b3cfb971 | 2f99d0a914360ba50025107465cf65404c450a143429dd47d3ee942f6361cdc32ce72ed4549ad4aa49a66ace8171e0231da9a0fdcf0fa224d482a222b3cfb971 | [
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[
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] | [
[
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],
[
1.5504925339952158,
11.979316218247927,
0.7089533547762669
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999484_9"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ti,Y, |
PO_d99fba92471474303015a6061 | d99fba92471474303015a6061f3dc1f381db214786657a236454ed3ab9ca60b7a8130a44ada945fbe899957746b90ab9df777deedc4a4bf5f65b4a350c8052e9 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.336095 | [
[
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0.48311456,
0.10939478
],
[
0.34387202,
-0.48311456,
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]
] | [
[
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[
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],
[
-0.010515406542124973,
0.0010103855024371107,
-0.0085200245296202
]
] | false | 0 | unknown | null | null | null | 0.603005 | 0.603005 | null | CO_fd6c0ac1c23d440f6cadcc688 | fd6c0ac1c23d440f6cadcc68836a00131e4ed7e41ff827a34f53b7ecd4da2007f4fa4527462552402e6959f077381fa30314426dc9bb9d6789c58fbc18c62f8a | fd6c0ac1c23d440f6cadcc68836a00131e4ed7e41ff827a34f53b7ecd4da2007f4fa4527462552402e6959f077381fa30314426dc9bb9d6789c58fbc18c62f8a | [
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[
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],
[
0.132292000000017,
3.2694499999999875,
0.988650000000009
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999484_4"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ti,Y, |
PO_cfe2b1d7b37bfe1c13b3fa498 | cfe2b1d7b37bfe1c13b3fa4988eefed1a297c0a0e2433d8f7701d6b72bbdb77eb06304a9bf4473af532844fe19d6247bca6a76c25b35074526aee1a2dc2d2cd0 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.678947 | [
[
1.0673519,
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-0.60122654
],
[
-1.0673519,
1.18092601,
0.60122654
]
] | [
[
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],
[
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0.027031519826056873
]
] | false | 0 | unknown | null | null | null | 1.701558 | 1.701558 | null | CO_bfa5988409c77b539dff8455d | bfa5988409c77b539dff8455d74ca9fc4d06d7a49202673262ec03f2cb55a9a84f6da92eae75ee641fb048f9917927fb8cf4877f82d6ab68ac98f8a69ce3460e | a64cf823588e64240db0eca9d54cf76a954a94e079670e7818f9a6c6b112587cfabf19cbc5f99bf6aaa3fe955bf5e253dc8913c245a73c36b3221cf2870ed69b | [
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[
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],
[
1.7502600000000015,
0.9833899999999969,
0.24350699999999187
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999473_53"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_7ac3cf3c430a5c14991ddd9f6 | 7ac3cf3c430a5c14991ddd9f6e14b98c552e21cb31ebc63d5a3be89f84712254048bfd1e5be60423faa1e92b10cc1042fdf348e0fbf545b9569c0351b85d3510 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.852009 | [
[
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0.22603357,
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],
[
0.97978088,
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0.49519583
]
] | [
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[
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],
[
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0.03674513885404462,
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]
] | false | 0 | unknown | null | null | null | 1.120839 | 1.120839 | null | CO_43cdcefe3697fe8eed6aa9ec1 | 43cdcefe3697fe8eed6aa9ec158a88415fcefdbaa37a19c68946cab91f3b81ef72f95b6b2604d8706a078c3ee4f3a37acf9a96438725053dcb1f7ef1340fde4e | a5f430aaed18e77c9263c8c35b65514af97c5b3e83f8a390e46e7bed5fb2158d3b477044edcc41db8c8100ec2f6fc914e5e9662ff9665fddfb7495dfa79396d4 | [
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[
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2.1837300000000064
],
[
0.5207950000000141,
0.504593000000003,
0.2507769999999936
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999473_47"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_ff7f303851e829925a92917f7 | ff7f303851e829925a92917f7c5c8f715fb701d0f613740b55a5fe126b1913c5ad80737dfb521577c5d9a517dd6d2eb318df4f6e14240cd07251f70ce06796b5 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.66118 | [
[
0.2354674,
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0.2758043
],
[
-0.2354674,
0.12571004,
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]
] | [
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],
[
-0.042364936224139914,
0.03170608049107291,
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]
] | false | 0 | unknown | null | null | null | 0.383818 | 0.383818 | null | CO_bd3c0e512a92e3320c2325f2a | bd3c0e512a92e3320c2325f2aa3cb2b2b242fb786d9b646bd8597d8074293168300f36bdbcb7455870b2c876dd5a0b14ca37c00cbdf2b2b27354213d018382c0 | bd3c0e512a92e3320c2325f2aa3cb2b2b242fb786d9b646bd8597d8074293168300f36bdbcb7455870b2c876dd5a0b14ca37c00cbdf2b2b27354213d018382c0 | [
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[
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] | [
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2.018380000000003
],
[
3.000130000000005,
2.1059500000000058,
1.0854099999999949
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999473_41"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_a02822b8f7ed0b8a3bf4d3b8f | a02822b8f7ed0b8a3bf4d3b8f903fee154ab34d2953f4d2e7c719c1d75bc3d5d5c77b9350a6a95b71d2cb99e3be7ff68c0d8a0ac2f61560d62cbfd5a8de32679 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.505951 | [
[
-0.2761792,
0.43346117,
-0.72292655
],
[
0.2761792,
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0.72292655
]
] | [
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[
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],
[
-0.0032478161099378337,
0.03293159600821957,
0.07613361506242246
]
] | false | 0 | unknown | null | null | null | 0.88701 | 0.88701 | null | CO_99a396199f93e8f800ce8cf90 | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | [
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[
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] | [
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],
[
2.7099899999999946,
0.7444910000000077,
1.9173700000000062
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999473_34"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_e16ed4afdd7c8d522c3301ee5 | e16ed4afdd7c8d522c3301ee5b75165498405e080d61099bbd8cc240e7826655d0122641f0d2c6a0b5d342e209a9d909190ad203e9331666869fc645f82bc8ae | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -6.892087 | [
[
1.24732403,
-0.24727697,
1.19013135
],
[
-1.24732403,
0.24727697,
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]
] | [
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[
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],
[
-0.02645587056989716,
-0.004056386927400608,
-0.02729070586373145
]
] | false | 0 | unknown | null | null | null | 1.741659 | 1.741659 | null | CO_b2a8e9b2b42f79f6f82ae9020 | b2a8e9b2b42f79f6f82ae90208c6d3af5e401fe5402841c2ae5d67e4cf0ddb5dac8618d8d031ef057887db28a179e71302b4f92de6a7f1aa21d5191de879a591 | b2a8e9b2b42f79f6f82ae90208c6d3af5e401fe5402841c2ae5d67e4cf0ddb5dac8618d8d031ef057887db28a179e71302b4f92de6a7f1aa21d5191de879a591 | [
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[
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] | [
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],
[
4.582477947198559,
0.07713709999999177,
0.8627620000000041
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999473_29"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_b54846ba47c2c7c8a79d82c30 | b54846ba47c2c7c8a79d82c3001f71adf8b1d6cc931af09747fa9d9edb9939d92375c22861ce97e7724574cfafa89162ee2b0f573e7ea44fa814daf6b1aa7ae8 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.946611 | [
[
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-0.3743655,
-1.58966031
],
[
0.48045246,
0.3743655,
1.58966031
]
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],
[
-0.028763410732450506,
0.017741224032970238,
0.07672674362119865
]
] | false | 0 | unknown | null | null | null | 1.702352 | 1.702352 | null | CO_153374ad28cc162ecdc7c2cfa | 153374ad28cc162ecdc7c2cfae322fc4ad394962862c5104668193dd9077ff862e9b9362bdaebe152b504e19b6f3c8de0635a1c65515d1ab9384d95a4ec264dc | 2fb2f2f4e4b5dca3cfec742654e8bad4c0901207cb2160e6d85a231510a78efe19a142d00acc88e8a5b897911e8b1f3f8087cd65a16945b36a03b20018f939b0 | [
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[
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2.0869700000000018,
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0.0659842999999953
],
[
0.39448799999998907,
2.7145700000000073,
2.6196000000000175
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_54"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_9d52622c67c7bc9e73a665807 | 9d52622c67c7bc9e73a665807410305b53ac270429de9647c413e714c478405bc8d649fd2f702c25db81159a57569c3d923991bbf870112d7a9e4fd73a6937b1 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.381169 | [
[
0.05655234,
-0.0019384,
0.03921737
],
[
-0.05655234,
0.0019384,
-0.03921737
]
] | [
[
0.03953046053585255,
0.006564089647462667,
0.006099437623250582
],
[
0.006564089647462667,
0.08801559129578831,
0.0002907529319504099
],
[
0.006099437623250582,
0.0002907529319504099,
-0.006645247934452946
]
] | false | 0 | unknown | null | null | null | 0.068847 | 0.068847 | null | CO_2129b75e8eebf91eaa727c291 | 2129b75e8eebf91eaa727c29112b3c256b7edd13f5617bb3affe88e3dd93f214d6d01f505e37b1fac0dc9eefbc54f7aa89db03c01e3ceeea2386e2ea4079971a | cbcc536af6887057c68543561d845dfbe88c03ccc5740837148f956e6721fc203b814fd029f8269ca38ff17eba76c2084bee91d912888290e08bfdf54623744a | [
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],
[
0.4667458551426137,
2.7849946393571994,
0
],
[
0.0298680433454313,
1.411316726234027,
5.633025738981688
]
] | [
[
3.1503099999999984,
4.007769999999995,
5.513590000000011
],
[
1.6495000000000064,
2.804020000000009,
2.8273600000000116
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_51"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_a6981169eeee2fd60c445e297 | a6981169eeee2fd60c445e297c972160daae37334c5d48987cdf1b04d85dbe36b8cf3cb5753eda9d45773ebd118f8f1739f957647323361e95b0f265754395b3 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.452999 | [
[
-0.0164799,
-0.16901851,
0.66758963
],
[
0.0164799,
0.16901851,
-0.66758963
]
] | [
[
0.030928688221188157,
-0.010749736749622655,
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],
[
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0.009489259238103596,
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],
[
-0.004993984455973907,
0.007282025114168987,
-0.01587540989538324
]
] | false | 0 | unknown | null | null | null | 0.68885 | 0.68885 | null | CO_a00aef82a70bf4ac3a7ed2246 | a00aef82a70bf4ac3a7ed224673aa61a88b067817aee80c8f7135a92e92256968ba406c7180ed16b6f003a2c81f5357cf051b2fc666d276735d0e75248c1120f | a00aef82a70bf4ac3a7ed224673aa61a88b067817aee80c8f7135a92e92256968ba406c7180ed16b6f003a2c81f5357cf051b2fc666d276735d0e75248c1120f | [
[
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0,
0
],
[
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3.0017391587531703,
0
],
[
0.1937416314205165,
1.530137992748037,
5.656778847415874
]
] | [
[
1.7925500000000099,
2.359940000000008,
5.47536000000002
],
[
3.3843479192130226,
3.657469158753181,
2.9278300000000135
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_48"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_2dc30a7a99040154feb28d46f | 2dc30a7a99040154feb28d46f58b67283422b404e3548dd5673598f6855c87261e9980b4f3bde33af1ff5cbc81afccde11161c297698fa5bf9871fb9870423fb | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.119677 | [
[
0.41611592,
-0.40267432,
0.20474551
],
[
-0.41611592,
0.40267432,
-0.20474551
]
] | [
[
0.003429514748040942,
-0.030406360308562554,
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],
[
-0.030406360308562554,
0.0760686224026569,
0.007014202587969758
],
[
-0.001446925444987744,
0.007014202587969758,
-0.01807738072319274
]
] | false | 0 | unknown | null | null | null | 0.614182 | 0.614182 | null | CO_704845e42fd6b5ff56dc85939 | 704845e42fd6b5ff56dc8593912f758d690ed5f984aa725ebdc76324f7d5eb97968a6cf217fa91c51a46f0d24c5ba95d26e1d01eed9d68095ca2eecfee7c8cac | 900c570ea11b9a4a8065264a0fab32ac5b1022b735cf66fd78f3a01947cd0e876f2d6075ca363d6d21651a5caaf0fa9315814f8063834c253ccc3115b884fb63 | [
[
2.9509161218467908,
0,
0
],
[
0.2131658074684733,
2.805457547610671,
0
],
[
0.1841112101126111,
-0.62085288681168,
5.867292525464025
]
] | [
[
2.324570000000002,
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5.621170000000007
],
[
1.1162099999999966,
0.5585929999999927,
2.8465199999999884
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_41"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_ec1575b3c7611b40d6313772e | ec1575b3c7611b40d6313772e8e5b79b71e31176e061d87ef0590610c5fbb5ca2d4408d1699065374009ebfc7932ebfc7140ca59036d85a08715408d99dc8b6f | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.75535 | [
[
0.0260542,
0.02239921,
0.24603227
],
[
-0.0260542,
-0.02239921,
-0.24603227
]
] | [
[
0.015969940821645524,
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],
[
-0.01610928701925046,
0.011590646380002402,
0.023474228279039933
],
[
-0.007779168674784847,
0.023474228279039933,
0.003910022021711927
]
] | false | 0 | unknown | null | null | null | 0.24842 | 0.24842 | null | CO_f646a0752b72005f717734133 | f646a0752b72005f717734133dc721c64ec5c8b527961c071d217da957eb77f07d0c467957a9486ca63a312752a5947389d9850d43d8296fa5b9490b47c0324d | 79d00d91ed1950d69e7eaab5e55480fe9b3b9a733e44acedc174079590644a6c0da715d7f7a837d97e56b2c01a720d8b6b76853fc47862c99a927714fcceda71 | [
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0,
0
],
[
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3.1171691484878536,
0
],
[
-0.410007004910351,
0.3054355001726275,
5.025666658466658
]
] | [
[
2.892530000000009,
0.4698239999999971,
0.21293700000000185
],
[
1.1119700000000101,
2.2118899999999897,
2.76983000000001
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_37"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_92150922e7bfb70080b319c2f | 92150922e7bfb70080b319c2f3e72b96cdb10edbaeac6b89652b5f4bab7cd85e7e830c6615d527b05a9bae48cd2155439c97bf60a7a2bef5c72f53a723fc9622 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.619766 | [
[
-0.20319454,
-0.18250076,
-0.13977116
],
[
0.20319454,
0.18250076,
0.13977116
]
] | [
[
0.07683594379159724,
0.013793479522229715,
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],
[
0.013793479522229715,
0.03636266836231194,
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],
[
-0.011012644243422978,
-0.007250437260905513,
-0.002587315546977678
]
] | false | 0 | unknown | null | null | null | 0.306807 | 0.306807 | null | CO_4d9bde88687230a6c14dd93ba | 4d9bde88687230a6c14dd93ba8d0f913f218f27bf3659f378c9e3414c608e8d29998855efe6464c7c1687a3225fe1de48a2a3d2efd64627650724db42b5b5964 | 4d9bde88687230a6c14dd93ba8d0f913f218f27bf3659f378c9e3414c608e8d29998855efe6464c7c1687a3225fe1de48a2a3d2efd64627650724db42b5b5964 | [
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],
[
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2.898949698469752,
0
],
[
0.4788496122117122,
-0.4694361700741284,
5.465976166316259
]
] | [
[
0.16317099999999882,
0.02701399999999097,
0.01821880000001607
],
[
1.084600000000002,
1.3361699999999959,
2.718829999999984
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_34"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_f0c8dad81a9c0fe9af577ff7e | f0c8dad81a9c0fe9af577ff7e8cba37fb5055f1b54225c5d69d7273c47871fca4a899be34fc49a315f5de0b05e3c32c3c79ce83570ad9a1225843908707f784d | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -8.031652 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03960809993489577,
5.367697848259603e-9,
0
],
[
5.367697848259603e-9,
0.03960808562935685,
0
],
[
0,
0,
0.0396080859351908
]
] | false | 0 | unknown | null | null | null | 0 | 0 | null | CO_1ac4d92c19a7bea8ba902c332 | 1ac4d92c19a7bea8ba902c33297e3db283607d580abf48a44dc21f3ed02745bf964d4cac4463099095946a1ec07b587f041ef8b62a80e951297ffae14c26dd91 | 1ac4d92c19a7bea8ba902c33297e3db283607d580abf48a44dc21f3ed02745bf964d4cac4463099095946a1ec07b587f041ef8b62a80e951297ffae14c26dd91 | [
[
3.01259,
0,
0
],
[
1.506295,
2.608979,
0
],
[
1.506295,
0.86966,
2.459769
]
] | [
[
0,
0,
0
],
[
3.012589999999989,
1.7393199999999953,
1.2298800000000032
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999473_0"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_1a36dc71be081f605494dc31e | 1a36dc71be081f605494dc31ed0a7d5128e8c58cd8e15ac066a0e6aed0885450a3c59d3964d618f21cefedfe12542db0ae3a81972bbf63e3e1f5726f655aa54b | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.388944 | [
[
0.27994935,
0.00541309,
-0.39251517
],
[
-0.27994935,
-0.00541309,
0.39251517
]
] | [
[
0.005626374884623457,
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0.022149014596331326
],
[
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0.06338205158011503,
0.0017672799011298618
],
[
0.022149014596331326,
0.0017672799011298618,
0.023790641596659605
]
] | false | 0 | unknown | null | null | null | 0.48215 | 0.48215 | null | CO_2cef9b17fd0d02a59e4eab00d | 2cef9b17fd0d02a59e4eab00d1026fcd43069e74c7585b924fcfdcc92091924c9f578abd84306df6d9f8475464d3982808b8f895ad93a585b27beb718777bee4 | 2cef9b17fd0d02a59e4eab00d1026fcd43069e74c7585b924fcfdcc92091924c9f578abd84306df6d9f8475464d3982808b8f895ad93a585b27beb718777bee4 | [
[
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],
[
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2.7629336003067797,
0
],
[
0.0703882048893416,
1.1669045492096692,
5.360004489096645
]
] | [
[
0.5902227951106482,
2.6683554507903358,
0.0431255109033583
],
[
2.353209999999997,
2.5118500000000012,
2.7751199999999905
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_28"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_46e5cafe15375511c2d970477 | 46e5cafe15375511c2d970477dad9fda245b71f964301dc5ce6e6141dfb588fb1923b1e23bbef886fc1a7a01da41066cf715079460e85a8613f347d701734b73 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.500379 | [
[
-0.27466489,
0.44617824,
0.32687423
],
[
0.27466489,
-0.44617824,
-0.32687423
]
] | [
[
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],
[
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0.010450913190606459,
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],
[
-0.005003085381434122,
-0.012971167978735746,
-0.006761065646177729
]
] | false | 0 | unknown | null | null | null | 0.617546 | 0.617546 | null | CO_fd47196f5ab1279039131b75c | fd47196f5ab1279039131b75c62cf28d534cadf10d7b27b24c93a90c0f491985d6b7fb7e07a4c8756f2454028fa6bc9607bb5fe5f376571da050c96e89b97c43 | fd47196f5ab1279039131b75c62cf28d534cadf10d7b27b24c93a90c0f491985d6b7fb7e07a4c8756f2454028fa6bc9607bb5fe5f376571da050c96e89b97c43 | [
[
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],
[
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2.96535427537472,
0
],
[
0.307657106832963,
0.8043459876006526,
5.506485673147612
]
] | [
[
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2.0990200000000043,
5.434459999999999
],
[
1.884770000000002,
0.8736089999999965,
2.8591700000000015
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_25"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_80b871ebc3852ca7e5dd8c425 | 80b871ebc3852ca7e5dd8c42554deecd3e54bbe39bc1e8b54b6ced9487ec99fe5579d2344626a106f77e9cb4a75181a9af9b7d0cc4110aefe72c96b6e2c9e30b | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.618265 | [
[
0.10081751,
0.02709168,
0.48469097
],
[
-0.10081751,
-0.02709168,
-0.48469097
]
] | [
[
0.06211018265908278,
-0.0007359380449648864,
0.0034679168812397645
],
[
-0.0007359380449648864,
0.007415919815424135,
-0.025282425810067094
],
[
0.0034679168812397645,
-0.025282425810067094,
0.0003575629943432514
]
] | false | 0 | unknown | null | null | null | 0.495806 | 0.495806 | null | CO_ed384fecbac9e02d9135dbbea | ed384fecbac9e02d9135dbbea906816423a848d0bdad07a755c87a8932452e5955f49ab43955c1e149a015d218ee75b3eb6d5965ec2b80f0e756facee8793ee7 | ed384fecbac9e02d9135dbbea906816423a848d0bdad07a755c87a8932452e5955f49ab43955c1e149a015d218ee75b3eb6d5965ec2b80f0e756facee8793ee7 | [
[
2.892738244957905,
0,
0
],
[
1.3860725719236655,
2.817464523052994,
0
],
[
-0.6844241631563508,
-1.800358281479767,
5.759895070397749
]
] | [
[
1.3476200000000045,
-0.06320249999999279,
5.575179999999991
],
[
3.7427899999999954,
1.55041,
2.831070000000018
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_22"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_7c1b970dab91a4a92a03667b7 | 7c1b970dab91a4a92a03667b7bb7de01278d25233524658084f0034a2ca0c936742fcd9cd022f8cf2b133164efe6509316b4f9a5382fd0ec67287dab8f7a7e6f | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.424396 | [
[
0.64397311,
-0.25989741,
-0.60559708
],
[
-0.64397311,
0.25989741,
0.60559708
]
] | [
[
0.15217200220925856,
-0.015602867914473566,
-0.0669075871650617
],
[
-0.015602867914473566,
-0.007474586175162344,
-0.08302564083326813
],
[
-0.0669075871650617,
-0.08302564083326813,
0.07187995950939294
]
] | false | 0 | unknown | null | null | null | 0.92141 | 0.92141 | null | CO_07b79e4de2e1e367908543664 | 07b79e4de2e1e3679085436640d623655afc4e4269458577300c932b0d7ba2916598ed9bfc7e2728982237e2e8846cae20d07315d123281b3bc427adbb5e5aea | 7d2377c681dabb2127a6adfa48a4b0705df12e9f87faeefd4aa529850162b2f69eb03b3b49130e3f19e98c364e7a5fc27f0c47ab21d18151becf6c810117d06a | [
[
2.831865650831287,
0,
0
],
[
-0.4004661702722145,
3.6669186673860557,
0
],
[
-0.5156197945637243,
-1.339803885255892,
2.158156013732773
]
] | [
[
0.9159340000000065,
2.228830000000006,
0.6556039999999984
],
[
-0.013219200000003314,
-0.5966030000000102,
1.6414500000000014
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999469_4"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_0d06f130ff283da15ee68549c | 0d06f130ff283da15ee68549cdd24563e75c3c9cf13ffb5bb81ed371195f0e0b7e54dc53a28600ef5d4805e0d3111bb407ddeb26708543098258f33020c8b667 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.689327 | [
[
-0.21906786,
0.20384023,
0.4384513
],
[
0.21906786,
-0.20384023,
-0.4384513
]
] | [
[
0.07725927181373586,
0.005139512731054826,
0.00636395745489585
],
[
0.005139512731054826,
0.005874012619969944,
-0.010770233497343018
],
[
0.00636395745489585,
-0.010770233497343018,
-0.001906310890040919
]
] | false | 0 | unknown | null | null | null | 0.530831 | 0.530831 | null | CO_8519e513825fa0b3b2f7ba94d | 8519e513825fa0b3b2f7ba94d0764c3ee0a343235f5981f21c69a9810de5eed97eceb30f9619c7fbd32aab14b70a45cdce31d4e79f1cf609c5e5b2e11e809048 | a4dcba1ba790ce090cbce9963f8833e75d645c43ad3f4dd70de5ee8059746a4b40ad1a8aea8b4cd7414df234e7711f9978cabe8c7fa7ef7675acdfb2acd00f80 | [
[
2.842542159488205,
0,
0
],
[
0.3669178605621342,
3.222593347759555,
0
],
[
0.1763232687634204,
0.0604934112082085,
5.114433429080661
]
] | [
[
2.201770000000008,
2.575379999999997,
0.16138000000000835
],
[
0.6364269999999955,
1.087749999999993,
2.784209999999992
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_16"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_0e2db048120542b3cb34d0d8b | 0e2db048120542b3cb34d0d8b315cf2769c4c4f6a43da49d9c9ca6dd961f27a55cefe177f6786ebecaf3bfa87646eebce5ecdc95efdc4dcf7818ece2b2a88072 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.75931 | [
[
0.03766709,
0.2627315,
0.33151539
],
[
-0.03766709,
-0.2627315,
-0.33151539
]
] | [
[
0.06746116594563156,
-0.0210273963885318,
-0.00817860873132521
],
[
-0.0210273963885318,
-0.0016149828342321047,
-0.008181568049254611
],
[
-0.00817860873132521,
-0.008181568049254611,
0.017326179616913306
]
] | false | 0 | unknown | null | null | null | 0.424675 | 0.424675 | null | CO_07afdc93fd05449f6f9089ac8 | 07afdc93fd05449f6f9089ac84a54d991717ca1c003a8b0ae88c43457a732990043bf17f523cb594334d413d0effcac59769656931edcccd29179e4213212f0b | ce17a39bd39b9f43be405b13ec85c05fa6534d917bf36255a9da8ee9ab9423488093b35c14d4f9c3abcd7ec0b01e21cc954da38704ea32bcdeb03b6cc82cad25 | [
[
2.891260807409057,
0,
0
],
[
1.5040980578283911,
2.8808461468572113,
0
],
[
0.2287600076151092,
0.2807953410753869,
5.470235156491487
]
] | [
[
3.7904300076151136,
2.818945341075385,
5.45639055649149
],
[
0.8548949999999965,
1.0420799999999988,
2.778849999999986
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_13"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_73491a8f20a5e2bf14eb78597 | 73491a8f20a5e2bf14eb78597612f63de0eccb391a592a3e9bf683624996c383859aed5d8c6424fc8bc6f9534ffda06da4fc8634d511a05b15eccfffa50b925e | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.556814 | [
[
-0.15543324,
0.47222578,
-0.39233673
],
[
0.15543324,
-0.47222578,
0.39233673
]
] | [
[
0.03248605563474716,
-0.005451192719089264,
-0.0017692663175827566
],
[
-0.005451192719089264,
-0.0021842899057237324,
0.016063391742134704
],
[
-0.0017692663175827566,
0.016063391742134704,
0.000058888688534781554
]
] | false | 0 | unknown | null | null | null | 0.633313 | 0.633313 | null | CO_cae2d77697b806192f2b19633 | cae2d77697b806192f2b19633493d859a9b28b2739e84955ba20271849f38cc793e2fffcd2caf5dead6413ec3f9c33cd93dc66008e447d7ced53fa4331be6e06 | 46badb9bf5880105529e0b0c8eaec3b0672ec1651b7ba15d70c2366f1df2099c505736dc43f8df436db51da3eca2f7994dff09defbe89b22374ea92bc13ffc12 | [
[
2.914058545417045,
0,
0
],
[
-0.0659282901450905,
3.03108729610955,
0
],
[
-0.2264554969098989,
-0.3787968025898291,
5.363630894681666
]
] | [
[
1.8258599999999907,
2.873630000000005,
0.10067400000000944
],
[
0.2007059999999948,
1.6564699999999997,
2.65610000000001
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_10"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_244a7b425584fa5cf2114dd53 | 244a7b425584fa5cf2114dd53f23fb8b11d101f6f4f5556f446f096c0fceb8077c9ef5a91377f749b57d65385c35c4ac4869a4f2070a250cc2b716b3b6814b1b | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.504077 | [
[
-0.23986795,
-0.4127951,
0.01844001
],
[
0.23986795,
0.4127951,
-0.01844001
]
] | [
[
-0.0066903029359196104,
-0.017242116250707935,
0.013834370251222682
],
[
-0.017242116250707935,
0.16790901333067315,
0.0336868074963237
],
[
0.013834370251222682,
0.0336868074963237,
-0.03485543100867098
]
] | false | 0 | unknown | null | null | null | 0.477783 | 0.477783 | null | CO_5feeff6b2cf07437b919ab7e1 | 5feeff6b2cf07437b919ab7e13acdc70a2eff2795ee6979c29ac46b30c54506646942ee586c86747acbb6e1e3cbd0d6db86e64b8778a340f5ec6e3701db8ce18 | 5feeff6b2cf07437b919ab7e13acdc70a2eff2795ee6979c29ac46b30c54506646942ee586c86747acbb6e1e3cbd0d6db86e64b8778a340f5ec6e3701db8ce18 | [
[
2.7737436920126726,
0,
0
],
[
0.3023779197316001,
2.3558832324144,
0
],
[
-0.2223988181769457,
0.1390220575958894,
4.020008898370147
]
] | [
[
1.5431599999999905,
2.0797899999999965,
1.7848200000000027
],
[
2.545361181823052,
0.765759057595888,
3.80550889837014
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_70"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_9b86944628c5de44151bdaf1a | 9b86944628c5de44151bdaf1a6847f00c0903a062e76d5ea4eeff8a9816f049b98e7b1be18ca159d9435bee7fddd1ef432bcd7430181513b00f63df9f7857b3e | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -12.991378 | [
[
0.06204092,
0.23729404,
-0.40154033
],
[
-0.06204092,
-0.23729404,
0.40154033
]
] | [
[
-0.007676900386836552,
-0.038730860108928136,
0.01930791147392581
],
[
-0.038730860108928136,
-0.01929205267928973,
-0.015794260933207595
],
[
0.01930791147392581,
-0.015794260933207595,
-0.014040434024538228
]
] | false | 0 | unknown | null | null | null | 0.470523 | 0.470523 | null | CO_3c0c24dbadc761e8fd7013249 | 3c0c24dbadc761e8fd70132491054f15e090c1f39076bed8031f4d0e3662babfd97e2d111a17d93fdd3d4c6e7e0a85e12a946ad73f3a4a150a4d3225a42b4bbe | 3c0c24dbadc761e8fd70132491054f15e090c1f39076bed8031f4d0e3662babfd97e2d111a17d93fdd3d4c6e7e0a85e12a946ad73f3a4a150a4d3225a42b4bbe | [
[
3.165120685525406,
0,
0
],
[
-1.1249496693206895,
5.289557977154168,
0
],
[
-0.410063022336759,
0.9323825100337464,
3.149132049051893
]
] | [
[
-0.8025569776632382,
4.378827489966247,
0.23666795094810064
],
[
0.920553000000005,
2.4716800000000103,
1.8621400000000072
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999484_58"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ti,Y, |
PO_6665c74ce056d33121ac3edec | 6665c74ce056d33121ac3edecbc8d94dfdf63795942ce2980f81235b5b8543aa6c7c35968760b1fb52cf8d082bf2a2ee6b682a54d9132b7987660d7b6d967dab | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.160113 | [
[
-0.27457508,
-0.0386991,
0.29531533
],
[
0.27457508,
0.0386991,
-0.29531533
]
] | [
[
0.023610998100266376,
-0.03351554151575846,
0.017220105493877397
],
[
-0.03351554151575846,
0.09672440994215761,
0.0002456576789913923
],
[
0.017220105493877397,
0.0002456576789913923,
0.012220581941973124
]
] | false | 0 | unknown | null | null | null | 0.405093 | 0.405093 | null | CO_a9ec1f6be4b9fd2b4216014f4 | a9ec1f6be4b9fd2b4216014f43474667abda2e431cacb9c9bd7139c64131f042ad98e5c1514c20171070da270adab67095cc5b37a490bc62e517004c0c8c909e | e9fd5e6a7a84b76f34dbb863d2c573af2d8d526912610150ed30affdeadfce6b31dae4779439d381eb5098b5d60b5edfd629fd92b7aa051dd5c9f907c839598a | [
[
2.9575779415907038,
0,
0
],
[
0.3928230439191515,
2.7545833786433054,
0
],
[
0.1264947221248862,
-0.8867147960168208,
5.679987103120316
]
] | [
[
2.90354472212488,
1.558375203983183,
5.5722691031203215
],
[
1.2124299999999908,
1.9229399999999983,
2.7567900000000174
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_47"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_f596e2eee66336dd77926bb06 | f596e2eee66336dd77926bb06a6fbbf4f8112a17faa43655952c8c96c692053c4b6e4e2c4fd03d3738820016e35e82a8aca5c036f1bcb646c2c435fb428b3abe | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.880077 | [
[
-0.84363628,
-0.49945186,
-0.40120772
],
[
0.84363628,
0.49945186,
0.40120772
]
] | [
[
0.09724120901365234,
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0.004455075830800689
],
[
-0.07680566159962782,
0.0469618744919836,
0.05106405754388599
],
[
0.004455075830800689,
0.05106405754388599,
0.06939914483615463
]
] | false | 0 | unknown | null | null | null | 1.059312 | 1.059312 | null | CO_ede68ba9a94c8008b7357c0cc | ede68ba9a94c8008b7357c0cc3abbd181996a499512f645912eb7850f66cec6ecb67b4aef35254e04dd106ecab4f1631501ef209a5220eb024dbe8ac0ed7558a | f2f4a9e1fcfd70bf55f7f25263037b3faf70ca710fca4069a16bda9436cd1d645d44f9c75965775e8e9012ad8d7f1ca4593e92f60d1fe7644edcd15fe4ba20a6 | [
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0,
0
],
[
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3.045909168755957,
0
],
[
1.7589104974089904,
-1.0145745310282543,
2.456007753680696
]
] | [
[
1.5986807155554341,
2.003909168755959,
2.022660000000003
],
[
1.5501000000000116,
0.40232499999999294,
0.8063180000000046
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_999473_13"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Zn, |
PO_5926a966a00eaef8d8b3e6898 | 5926a966a00eaef8d8b3e6898ec3b0e02cfc7295670877d59c9cc4fed7e384c5fc26fc4b6edf98ab98d8c24502a4676b8792ac3199927f9f153714b9d7bc3553 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.480258 | [
[
0.18359896,
0.05930573,
-0.060419
],
[
-0.18359896,
-0.05930573,
0.060419
]
] | [
[
0.06622116440384898,
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0.041893812990783104
],
[
-0.022545126979798207,
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-0.0376607688607211
],
[
0.041893812990783104,
-0.0376607688607211,
0.034081755769682
]
] | false | 0 | unknown | null | null | null | 0.202179 | 0.202179 | null | CO_3b9a0141527db913acdd74621 | 3b9a0141527db913acdd746217234d8c59d16c94af978f58f7a7969fb9722d492035f33f5cb3c8fa522a46a383260406509ad4b4dd82f99a52630fd7b0e714a0 | 3b9a0141527db913acdd746217234d8c59d16c94af978f58f7a7969fb9722d492035f33f5cb3c8fa522a46a383260406509ad4b4dd82f99a52630fd7b0e714a0 | [
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0,
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],
[
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2.883343582187223,
0
],
[
-1.150029861203775,
1.5765680668891482,
5.653917527840144
]
] | [
[
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3.080148066889149,
5.558069327840149
],
[
0.019422699999996025,
0.8679700000000043,
2.7591199999999882
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_972495_3"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Sn,U, |
PO_0c5331d9a786494360cb3ada3 | 0c5331d9a786494360cb3ada391b9aea48cc2ca994d35377021367fdc64f3feeb08ecd0c02ce03152bb2f9a210ed02ca28900f65679429cb045a9203c63276ab | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.376914 | [
[
0.17931014,
0.63185097,
0.01853588
],
[
-0.17931014,
-0.63185097,
-0.01853588
]
] | [
[
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],
[
-0.0034045320404665342,
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],
[
-0.027561625420517436,
-0.010525297867334851,
-0.03810006719453936
]
] | false | 0 | unknown | null | null | null | 0.657063 | 0.657063 | null | CO_70a46212f2c68e493fc78b69f | 70a46212f2c68e493fc78b69fac3d6d0f06efb2bd299180a8de9ae8f17bf90377445747529b14854f2c4b660d17fd8e834ebf67d5b133c0b2197d265168c16db | ba1529a89b1fc337f9036c316aac915659f25eb1f6b715b7812fc8dca28e6a96b3015f3db53913ed5e4228e0c763a6152aa0d3ed1b410b3bfcb0693ea3fef84d | [
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0,
0
],
[
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2.318595647149178,
0
],
[
0.0151140718295949,
0.2144908672437796,
4.069309001014762
]
] | [
[
1.6322399999999964,
1.7456699999999947,
1.777909999999995
],
[
0.38367007182960505,
1.1479308672437765,
3.8357910010147744
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_64"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_7dfbd3448cddc674701590dc3 | 7dfbd3448cddc674701590dc3b7bec52367d8cba96b133f28df8a542c5258525c945a0fadf4cf22c04afc247603f754c8d915af9e63dd5c682bcd46a80858bf0 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.2605 | [
[
0.0170869,
0.14776676,
0.03054798
],
[
-0.0170869,
-0.14776676,
-0.03054798
]
] | [
[
0.003834307535290681,
0.011426327423788608,
0.004227949030124807
],
[
0.011426327423788608,
0.04037052620809283,
-0.008340276962303807
],
[
0.004227949030124807,
-0.008340276962303807,
0.0541103029369582
]
] | false | 0 | unknown | null | null | null | 0.151856 | 0.151856 | null | CO_28dd53d8b1dc34ee98fca4de4 | 28dd53d8b1dc34ee98fca4de43902c61f40192d5ec74037e228e15ff14fd90a8e96fd091c556b2667f8e913577530ba88f5dc9fa2f5765d9e35cd585b7cb7e37 | 5ab9d8852b37b37a5b7a94c4d156f78ae71e8d6263a011230f3a1ea8be74156c561dd2aad577274da1b36f3a90fba230f043ff5d780c6dccffd364497d749a59 | [
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0,
0
],
[
1.2029084876952012,
2.8386305787885435,
0
],
[
0.2903265729537963,
-0.2714294050108275,
5.131460293908811
]
] | [
[
3.084579999999994,
0.6017080000000022,
2.709080000000007
],
[
1.6936299999999993,
2.2205800000000053,
0.12797600000001036
]
] | [
true,
true,
true
] | YZr | YZr | AB | [
"Y",
"Zr"
] | [
0.5,
0.5
] | [
39,
40
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971933_24"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Y,Zr, |
PO_c92ab3e1fe2c7cb95e2e403c6 | c92ab3e1fe2c7cb95e2e403c6e26287a2276fd524879be7111f45ac0836fb7c6c271fba6aa7b18f523736d132417f02ee99f1aee0aca71c59d11a425a48a3533 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.91492 | [
[
0.09479276,
0.39325316,
-0.01420647
],
[
-0.09479276,
-0.39325316,
0.01420647
]
] | [
[
0.025930198625202662,
0.026702358818990954,
-0.0285044914131854
],
[
0.026702358818990954,
0.012640864713084697,
-0.007722047650291117
],
[
-0.0285044914131854,
-0.007722047650291117,
0.007487394201277313
]
] | false | 0 | unknown | null | null | null | 0.404766 | 0.404766 | null | CO_c9e1657e730b0c8c4f4dc121e | c9e1657e730b0c8c4f4dc121eabf82dfda639da6a668c5c20795adba9c773c4ee7eb5effdfe48cb075924e0797776bf3dd558e5b9e4d11fa47577a57221bf3d2 | c9e1657e730b0c8c4f4dc121eabf82dfda639da6a668c5c20795adba9c773c4ee7eb5effdfe48cb075924e0797776bf3dd558e5b9e4d11fa47577a57221bf3d2 | [
[
2.8749364163229387,
0,
0
],
[
0.2488251189358505,
3.026805681052797,
0
],
[
0.0021534308168542,
-0.2487304767836942,
3.1134649553245177
]
] | [
[
0.9362829999999915,
2.54742000000001,
1.8012400000000017
],
[
2.2903199999999915,
1.2596200000000004,
0.22538099999999184
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_58"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_a9dff465d5346aebf030ec9df | a9dff465d5346aebf030ec9dfa67cfa8e515a9cc48c3bb0ee3066c8fdb7d8c4f4dcac407bdfdd75d7fcfc1448c946a0153ce830756619e2da26b817542f8322a | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.280831 | [
[
-0.23906754,
-0.09594809,
-0.66278535
],
[
0.23906754,
0.09594809,
0.66278535
]
] | [
[
0.0077777117255511015,
0.030489354579152778,
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],
[
0.030489354579152778,
-0.06226537744021487,
-0.01831592002968266
],
[
-0.03351345644601232,
-0.01831592002968266,
-0.0001263300171606149
]
] | false | 0 | unknown | null | null | null | 0.711086 | 0.711086 | null | CO_893984f341bd7df38ff85b28b | 893984f341bd7df38ff85b28b2c8b6e53e739d6c378727040de35570adf2c451c0e85698824a33d10b7e38b5f569ab7ac4efa5ad5b6568a77c7e98472b5ca017 | 92852d694b8ae19888023ace673f8ef2c6fe984260a7656e51d6a99aadfa1a76e30a048e6ec096d5522a6b0a1a39ec0c9af69edf34a30d963c5671cd4a9b27a9 | [
[
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0,
0
],
[
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2.4656592648488243,
0
],
[
0.0722660904421208,
0.7861019549473338,
3.862381542203693
]
] | [
[
1.9521399999999973,
1.133810000000004,
1.8631999999999997
],
[
0.3519840000000088,
1.4326300000000003,
3.66278000000001
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_55"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_b8395c7f912b7c4f101acda51 | b8395c7f912b7c4f101acda5124c776dc1ce39686b6b4fd2a1247a0847ecd461f7b9fc1eb8258027c22563ec24e12ef0f7a9718cc16a027f1a65576b560361c3 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.403753 | [
[
-0.07978472,
-0.49335428,
-0.38445673
],
[
0.07978472,
0.49335428,
0.38445673
]
] | [
[
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0.005769741812475211,
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],
[
0.005769741812475211,
0.12446748618789984,
0.017261013649163843
],
[
-0.019559547744712667,
0.017261013649163843,
-0.00308300961072169
]
] | false | 0 | unknown | null | null | null | 0.630532 | 0.630532 | null | CO_1ff435ca82da4ff4ef77a6ac8 | 1ff435ca82da4ff4ef77a6ac81931ee617e145fa39c5cb20fc1977ef1476a8eb6f992729d6fdb2af8d16b251c34a51ad959253a319261cee37c726f685fd5fe3 | 1ff435ca82da4ff4ef77a6ac81931ee617e145fa39c5cb20fc1977ef1476a8eb6f992729d6fdb2af8d16b251c34a51ad959253a319261cee37c726f685fd5fe3 | [
[
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0,
0
],
[
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2.305790185033988,
0
],
[
-0.191900628518254,
0.1413859177830755,
3.890836880723622
]
] | [
[
0.7017359999999935,
2.1511399999999945,
1.8330499999999923
],
[
2.6039918809369778,
0.7155190000000049,
3.7015899999999977
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_53"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_0ff70b29e15f23871331ca5f2 | 0ff70b29e15f23871331ca5f2f142afdfd2c7df5d9c3e9c520eabcf7277e65195a5b7a30c74cf15509f047a148f032599dd35886b284a88de3cbbcef777b6f65 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.278722 | [
[
-0.10415249,
0.08778481,
0.22154389
],
[
0.10415249,
-0.08778481,
-0.22154389
]
] | [
[
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0.08450123014677309,
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],
[
0.08450123014677309,
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-0.0594035357428179
],
[
-0.06448120370675178,
-0.0594035357428179,
0.013840940494392715
]
] | false | 0 | unknown | null | null | null | 0.260068 | 0.260068 | null | CO_36765208956c52a328cb6fac8 | 36765208956c52a328cb6fac8a216c0ed808233ffe556a8c8885b031fd023d540c24ea24e24f864d5432cfe9668ae05a441b1553da30fff7a7a3371a0c7619ba | 36765208956c52a328cb6fac8a216c0ed808233ffe556a8c8885b031fd023d540c24ea24e24f864d5432cfe9668ae05a441b1553da30fff7a7a3371a0c7619ba | [
[
3.04101482335202,
0,
0
],
[
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2.989450086762993,
0
],
[
-0.2234182062549814,
-0.9125621823209924,
3.259332571860644
]
] | [
[
1.078069999999997,
2.2781700000000025,
1.7502300000000088
],
[
2.252639999999992,
1.1967199999999945,
0.19404400000001
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_49"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_33b36cc7add856af41363db80 | 33b36cc7add856af41363db8058e290235e27500e1025772187daf1c2e59db7f4ebc73e02594fe8074d8d21570b701611a35be220c1ffdba3308cc6ef6aaf3c5 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -14.140933 | [
[
0.02668638,
0.31125877,
0.03053674
],
[
-0.02668638,
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[
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[
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]
] | false | 0 | unknown | null | null | null | 0.31389 | 0.31389 | null | CO_e35197b00e75459ac9785ee88 | e35197b00e75459ac9785ee884b7ebb0800ce3c264f9719379cfd4fec1c8fb23f116630e9e22e4eb64de1129e03a6c655273f708c8bc77edc26d3fc08f94ad6d | caa9820baae63c46934b57927f3cd7b7650a1cac49361a40653d1f88e16491ca7d6b0304619ec01d5327506d09873d48dea36f73d5d9b40f1e0d13243273f8d6 | [
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[
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] | [
[
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],
[
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4.010759999999995,
5.293019999999998
]
] | [
true,
true,
true
] | YZr | YZr | AB | [
"Y",
"Zr"
] | [
0.5,
0.5
] | [
39,
40
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971933_8"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Y,Zr, |
PO_44c1c8d7d0f7c6d781eeb50cd | 44c1c8d7d0f7c6d781eeb50cda33132c1bc57a317fc9c63129b0be7fecb1b9a4f553cedacaf3f928aafee520a24fd57867c960ab2e977c4c6848654cca5471ec | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.473207 | [
[
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0.24511074
],
[
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]
] | false | 0 | unknown | null | null | null | 0.431862 | 0.431862 | null | CO_ded4f21422f57ce245bfe57ce | ded4f21422f57ce245bfe57ceaab14316b111cd15bd753881b3599de19317842683908d42e16ecb103033c410218511a9196f0985ac777db3ff9f96f89103ee8 | 95c8cdfcbbe5b49540d6a8d6dba21babdcdc109257863af6b7233bd9fb84dd1b9b80b82e3ce67029923ba6889909f2204f7a463c89186ab91a67e2f267a6ada8 | [
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],
[
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3.792626789772984
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_43"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_ee92f06490ecf8857a952097e | ee92f06490ecf8857a952097ed154efb2040fc7b8a86ee402adb3a7b0ce4e485f37a38a6692e5da9df1bc3654a304a66b2cdf08dbb083438805e50ca417aae7b | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.806902 | [
[
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-0.25764811,
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],
[
0.25329198,
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]
] | false | 0 | unknown | null | null | null | 0.493114 | 0.493114 | null | CO_dae3af656f6bc71628c161ff1 | dae3af656f6bc71628c161ff10b2b7f4cd404e20ec081f5eaff5772cf547fa244364df35912f74993e8e30eb52230b68c59822e2d67a204ba65588b574ae2d23 | dae3af656f6bc71628c161ff10b2b7f4cd404e20ec081f5eaff5772cf547fa244364df35912f74993e8e30eb52230b68c59822e2d67a204ba65588b574ae2d23 | [
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[
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[
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],
[
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5.505119999999998
]
] | [
true,
true,
true
] | YZr | YZr | AB | [
"Y",
"Zr"
] | [
0.5,
0.5
] | [
39,
40
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971933_3"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Y,Zr, |
PO_c04aa0d6aa205188f7cea9fb0 | c04aa0d6aa205188f7cea9fb04c42ab73edc0f8140c01b685cf6a8e9d491d45b3bc818ee70adec6e17d6ea01b6be4a1bf13a5329d2f7212a04d9af735910f237 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.455376 | [
[
0.27710246,
0.05440384,
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],
[
-0.27710246,
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]
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[
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0.007537029684012226
]
] | false | 0 | unknown | null | null | null | 0.432451 | 0.432451 | null | CO_d781633a340d4cbe8e602838e | d781633a340d4cbe8e602838e7001cd8e0b2b1eab15cd5185b5adaa3593ecb92d1ae0e7bbbf3dad9d3383b54856b08a034d2be086c39538930829bd0f1be1233 | 26982d98a0f7af2a46167bfee0db1d299fabcbda4267f06d2f6387ce96057d3f90b8a86e1e90de0ca91e4c59bdfc6717610533374f569c9d7c1e9e6b0cbbb498 | [
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[
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],
[
1.4902593130303443,
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0.3899260000000009
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_37"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_9d67e8a1f263cdb34f0d4dac5 | 9d67e8a1f263cdb34f0d4dac55da66ce9597ebe2b6dba696e6b1008c27a7c9f92c0f9e1f7b66fc6ea503ad5b5aabbf0e50694eb6b88be9ab098b71d0bccac449 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.972656 | [
[
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0.26646946
],
[
0.03551579,
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],
[
0.03615640192719507,
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]
] | false | 0 | unknown | null | null | null | 0.343721 | 0.343721 | null | CO_07dc7f427ff113e7e07fdd1cf | 07dc7f427ff113e7e07fdd1cfbdaecda43b913b11c1e80bee744056e2322e846837bef4a97f8df60522a180eb7ab934ddf0245099b7f922ecdee2ee6ad41551e | 9b3b0a0c99e51eb82825afed812a4c47ba156775f397855c13ceb45574f107c51acead8df916a71fcfee5391f0ab4c207b179d955363771a566ac74debd37cb9 | [
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[
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[
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] | [
[
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],
[
0.2904982899999249,
2.8549185277596125,
2.689220000000013
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971875_52"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,U, |
PO_7b08be90801fae39b29eed5c8 | 7b08be90801fae39b29eed5c866e030327d3105b3d0bea8d020ed743328f0d777b6163809f64ae3d65a257f32145747aa830504ec5f71c49298f6a0a49bcaa15 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.98045 | [
[
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0.20777721,
-0.3839004
],
[
0.18406834,
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],
[
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]
] | false | 0 | unknown | null | null | null | 0.473743 | 0.473743 | null | CO_43624ad0735e2177836d871b1 | 43624ad0735e2177836d871b1e6d8e7af5011850ba64d79ca5be4c8bf3a8240a989bda1d0d8b126833a8964b4fdab44626761890b39141640381774a41b3e5b6 | 43624ad0735e2177836d871b1e6d8e7af5011850ba64d79ca5be4c8bf3a8240a989bda1d0d8b126833a8964b4fdab44626761890b39141640381774a41b3e5b6 | [
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[
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] | [
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],
[
1.5543400000000058,
0.25951899999999317,
0.25229099999999316
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_31"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_f4d8de70f33c98d227bcc7e58 | f4d8de70f33c98d227bcc7e58f647c44ff589c7c2f84f97f5bd581b5d24820d685f32579ec65a4ce7a139ac3c5016ea2cbc071e6a02b5d2792c787a816d8a36b | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.265454 | [
[
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0.33262192,
0.08725857
],
[
-0.21997064,
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]
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],
[
0.027277336232866843,
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]
] | false | 0 | unknown | null | null | null | 0.408214 | 0.408214 | null | CO_b90abd92669aa3b1378f1130f | b90abd92669aa3b1378f1130f3abe3e3b651a8b80cc842a9cef4d8e701cd9c1ea6bcc8512dd09806068d2ed565f3762481915e965a2ee9dfad068074f827e22a | b90abd92669aa3b1378f1130f3abe3e3b651a8b80cc842a9cef4d8e701cd9c1ea6bcc8512dd09806068d2ed565f3762481915e965a2ee9dfad068074f827e22a | [
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[
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] | [
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],
[
2.60727681658088,
0.7778610907061199,
3.876657044860157
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_28"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_813b9693bebad5132a3c0880a | 813b9693bebad5132a3c0880a627f965f233b49f5987f2020ecb902d7821359ec4e9c617b1eb4ed191365060eaac55e91ba31fb9a572c733eb06849a2f872fc5 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.079278 | [
[
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-0.03933611
],
[
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],
[
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]
] | false | 0 | unknown | null | null | null | 0.435621 | 0.435621 | null | CO_03ee9e39d02335611580af969 | 03ee9e39d02335611580af969a310fb07529cc8355ad6bd654ad7a772c27ad669c9e36b055476ca5c0c28b784fa6dcf7a824545801491d492241063827d9a25d | 91a77086c01c56de5b879ae28c7b92d2851241046a68a3ba9733380bd5bd805cece32437e007fcef6481b826c35764c4db4207f604bfc06c83ab518d808da851 | [
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[
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[
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] | [
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],
[
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0.26550368690833803,
3.6915744007600884
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_23"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_7a619bfc82b97e969c4e7724c | 7a619bfc82b97e969c4e7724cacdb3c310a7fa4e0ad1fb3a4394747efc30d82b81014c08fc666892365585f11f43a01b64363daf7166647d54ed46d35135ca78 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.648198 | [
[
-0.12374428,
0.01007052,
-0.10163168
],
[
0.12374428,
-0.01007052,
0.10163168
]
] | [
[
0.007256073761827296,
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],
[
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],
[
0.008813060349706983,
0.050851328681427735,
-0.009907751357696008
]
] | false | 0 | unknown | null | null | null | 0.160446 | 0.160446 | null | CO_740ad0c299dfeed4bddf957fe | 740ad0c299dfeed4bddf957fe6f43b9746b3b47e06542a63d33833cb3006f544ba06d550f285c773692b0901096e096b536bc3e0f0004244bfc5566d795fe7f7 | 3286ee9e9ec276200a814efeac53aba8a2f56478f9efb6cbca49afe27ec62e64a7576ffff31951919d081bd213692e3876fa55649d079ecb18c660ec8ca36e71 | [
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[
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0
],
[
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0.2170830477855364,
3.9276253924436144
]
] | [
[
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1.7888499999999925
],
[
0.01864769999999324,
2.312750000000003,
3.7560299999999915
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_17"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_2cb9d018532c0982a02ed1c26 | 2cb9d018532c0982a02ed1c26580aabff01cdd12719c01dad9541268929e8441780b08606c75ab8f5a4e8bff866fd20e854b2ef5960b71d30251f777ddaec14f | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.638008 | [
[
-0.27895562,
0.71774782,
0.18799727
],
[
0.27895562,
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-0.18799727
]
] | [
[
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],
[
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],
[
-0.0012004552962704173,
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-0.045504777321988495
]
] | false | 0 | unknown | null | null | null | 0.792667 | 0.792667 | null | CO_710b26e3677ce1677d5118399 | 710b26e3677ce1677d5118399ce20edfa5370415be2d74adc1a99d95b18f7d4d5fb27d4e9aeeaadcd7a8bf617e76e17042db65cab2fc35c2b5024f6ee31838a0 | 00ff84fa55689b85829cd5b994634b9f961db7243b3a6710b34c5a5979eb5a843d6abed11e24bc4f9d56aebd7a36db66959e30f068d5e45ddafba85a2ae1f699 | [
[
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],
[
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2.5913986519802843,
0
],
[
0.5087333332078474,
0.0700912408763114,
5.4962535008606554
]
] | [
[
2.7536699999999903,
1.149289999999996,
5.407839999999985
],
[
0.7274609999999907,
0.36612600000000917,
2.6523600000000065
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971875_41"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,U, |
PO_3107d9048120200b2dbc17e72 | 3107d9048120200b2dbc17e724edf5a47b870cc74652d8fe7d58f1af7648dc478a04bc38a7b5bdac7d6793f0e9976eb5ea740c0a4fdd5c9a02ffce062c01a477 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.512278 | [
[
0.08039942,
0.10184109,
0.32018046
],
[
-0.08039942,
-0.10184109,
-0.32018046
]
] | [
[
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],
[
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],
[
0.0031324440856552037,
-0.013652529350402067,
0.02006112710217373
]
] | false | 0 | unknown | null | null | null | 0.345472 | 0.345472 | null | CO_08ff73e77527fbcaaf80e614a | 08ff73e77527fbcaaf80e614a19cc35f85585d99cb22250b29d54f6d89941dd4b95fab73c0447e2f2b1e12725f42bc9d3f5d0578df8ec7a6100d18c0dfdc9497 | 08ff73e77527fbcaaf80e614a19cc35f85585d99cb22250b29d54f6d89941dd4b95fab73c0447e2f2b1e12725f42bc9d3f5d0578df8ec7a6100d18c0dfdc9497 | [
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[
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0
],
[
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3.9783058550680375
]
] | [
[
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1.7606600000000097
],
[
1.834571684996398,
-1.0475329669456666,
3.804360855068029
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_12"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_aafc861e170fa1fdc1943480b | aafc861e170fa1fdc1943480be6952c9d85f6f3ff31520fcaf2fed9a164c5b53940f8eb47f60387b6ad416944aaf903a7ef8d793d003eb9f4108358680e19c41 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.180764 | [
[
-0.37479046,
-0.19705518,
-0.1847233
],
[
0.37479046,
0.19705518,
0.1847233
]
] | [
[
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],
[
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],
[
-0.03182017102742634,
-0.04401859080604056,
-0.017095610829924304
]
] | false | 0 | unknown | null | null | null | 0.461975 | 0.461975 | null | CO_839f73f677e5f8b8689d611da | 839f73f677e5f8b8689d611da9cea53feaf4dc37802198d278cdb79e6db5d2930daabd4e13207cd5c53ba934276f2ab6d1b18ab9b57b1c0a9c3688dac0dc3f46 | 1d23cca89a6cce4fac9cffcd8580c8cf0c9239fbc251754f66d2e5618a15b039fb17d9d9a642caacd09c96df757eaf15381ba1b3c7431c7eb64df2ed9ad5101c | [
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[
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0
],
[
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3.9614226226116207
]
] | [
[
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1.8774000000000068
],
[
0.593960000000003,
1.5033199999999942,
3.7007100000000133
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998945_9"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ni,Ti, |
PO_bde926b087d6a707af0fa7bb8 | bde926b087d6a707af0fa7bb8025a9a8810825eeed1876a0c69906869ecbb6ade1f7f668b65af5e7add2ee7f758f754cf59be700fc299e78e587112ff724f5f6 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.970966 | [
[
0.04920065,
-0.06481479,
-0.04504908
],
[
-0.04920065,
0.06481479,
0.04504908
]
] | [
[
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],
[
0.025813645432767013,
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0.0204647430653608
],
[
0.04008166016549079,
0.0204647430653608,
0.0391585472884214
]
] | false | 0 | unknown | null | null | null | 0.093011 | 0.093011 | null | CO_00f9574395766105f32843c2a | 00f9574395766105f32843c2a8c58172954d538eb5ea69999a0618aa120e4edd8b3ed3c320a9968a768de723cb8006329b9717253c832ff38e680aef92cb3825 | 47c607435f68db2f9a3bdebe2b1bfd7090c7e58dc8873ce3129f93741bb2b19b8e46080a34d816862c4599265dfe4d517afc30d4e498420de3e930137bc92083 | [
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[
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0
],
[
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4.847871635756828
]
] | [
[
1.4950088496106113,
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0.23536836424318566
],
[
-0.1654205144581837,
1.2604700000000089,
2.6537799999999963
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971875_32"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,U, |
PO_063d0c19ee161c206c40ea4db | 063d0c19ee161c206c40ea4db91041ae51e7232e9f9b330a28fd996282d94683c4ad96074324bbd285d341c92754dd3289d8de1085801612c3faabbe30ea4e3e | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.446977 | [
[
0.22624071,
0.54589768,
-0.04898677
],
[
-0.22624071,
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0.04898677
]
] | [
[
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[
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0.02569189113460318
],
[
-0.006422915711291348,
0.02569189113460318,
-0.04576244143007782
]
] | false | 0 | unknown | null | null | null | 0.592949 | 0.592949 | null | CO_f7e44aa4f42dee1ac12fa30a6 | f7e44aa4f42dee1ac12fa30a6643396f58edd6ed69f98f37c562a36900ca11cbf23969ca0856fc37dec560cea4fd9bd630cc1a474cf48826c14f4ab75ff825e7 | d8841dc4cc6a8620b94cba6038a1b06fa831b1d35e6d2df227f7178ac4af8a0a6fe6848a2be2c1ce258dad803b50ebad190dce7c332945af0d7f22bcd879ba8e | [
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[
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0
],
[
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]
] | [
[
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0.23163040256604886,
5.519587657050439
],
[
0.23956499999999123,
2.340550000000006,
2.5671199999999987
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971875_26"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,U, |
PO_affdf5605a24cdb2fec098b61 | affdf5605a24cdb2fec098b61a2ddb39d9abbe3243ab3f5ebd15b7764ea437a5e817e82dffd23d8a8c0f754221b0e2a411aa54cc9a5b8bda884cf7200cdebe55 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.16056 | [
[
-0.07503169,
0.18245987,
-0.06462915
],
[
0.07503169,
-0.18245987,
0.06462915
]
] | [
[
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[
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],
[
-0.050711114058967555,
0.03904122184030311,
-0.03519392746590252
]
] | false | 0 | unknown | null | null | null | 0.207601 | 0.207601 | null | CO_342394a30db56a6b74de1a865 | 342394a30db56a6b74de1a865407931f45bb43bd647bf26e801ad4707449d7248a4ffe7877ce872f4f68a3170e0021f2fe170e3afb4784eab4bff17c21898456 | e605466d8c30c9e35936d2585fa1616fd0e1165bdd338e3338f9a6830629862b4b53c20cc36e3cbf77443338ab672f6271bf5b70355591961deb587853c6fb98 | [
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[
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0
],
[
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]
] | [
[
0.4120766000521154,
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5.694438574915524
],
[
-0.17326199999999767,
1.3116099999999933,
2.5979000000000014
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971875_23"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,U, |
PO_22b4ebb93313c6a8567b9fc04 | 22b4ebb93313c6a8567b9fc04da55f67115d6676041d000583e99a438f74804ef57291ff7841ede0c3c47150549f096d8ada893049001303a612dceacafe3215 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.669092 | [
[
-0.01951125,
0.53281805,
-0.33545982
],
[
0.01951125,
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0.33545982
]
] | [
[
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],
[
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0.012077006273090165
],
[
-0.012406373817934569,
0.012077006273090165,
0.025069715122883415
]
] | false | 0 | unknown | null | null | null | 0.629928 | 0.629928 | null | CO_9583e4c4c8462da19cac6a666 | 9583e4c4c8462da19cac6a666a4a267f3cc53f631a558fdfed6b91004a9b262a592d9c76ced6ad53c835f8b41c7ca5b3968a0f78e9bbf19954e731ef67669577 | 9583e4c4c8462da19cac6a666a4a267f3cc53f631a558fdfed6b91004a9b262a592d9c76ced6ad53c835f8b41c7ca5b3968a0f78e9bbf19954e731ef67669577 | [
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[
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0
],
[
-1.2607237441629275,
0.5105811097770538,
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]
] | [
[
0.5804386678576692,
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0.08249409999998789
],
[
1.8775800000000002,
1.7563199999999934,
2.541519999999997
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971875_15"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,U, |
PO_42ba8e3836bc839fe4da66039 | 42ba8e3836bc839fe4da66039d01ee37ccf970b92c0519955398e798c155a92814ea085948c753df2131a90d07f641c80fbfd9a9f0ec14f6f832a62be6a12beb | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -18.298391 | [
[
-0.25154028,
-0.78301238,
-0.44867486
],
[
0.25154028,
0.78301238,
0.44867486
]
] | [
[
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],
[
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],
[
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-0.024715354440902847,
-0.03185599721491081
]
] | false | 0 | unknown | null | null | null | 0.936851 | 0.936851 | null | CO_61abeec2a21aaec3c251cfd39 | 61abeec2a21aaec3c251cfd393cc8bd62563a14e29b2e081579c7a549ce8222059268cfb3052e8c9782a499aa1e2ffa087883bfd737454fc48ef3cf7a1f52fcc | d0d69cab0a3aa56b328053fc61963f430b377426f2bb15e688d85f5bc7b9b8dd2bf342608c5580045662223d6eedf36b0343970e9f0e0306c6d4da50e6eb3a57 | [
[
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0,
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],
[
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2.7441925636020317,
0
],
[
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2.5737016147870566
]
] | [
[
1.5837981192985673,
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0.42200300000000496
],
[
0.9438310000000085,
0.7718919999999979,
1.959409999999995
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998908_25"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Ti, |
PO_aaec3ed9bc5adb42820827ac9 | aaec3ed9bc5adb42820827ac9783edc281cbf74a03503596860cae06165ae7ec7e3b854fcdea3bb30ca2ba93798d1c4600c260de1a803194b77840bbd8a197e8 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -13.58552 | [
[
-0.46074378,
0.43404547,
-0.04089917
],
[
0.46074378,
-0.43404547,
0.04089917
]
] | [
[
0.07722173047826814,
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],
[
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0.015208079561062088,
0.03239258059082521
],
[
-0.03345582409212497,
0.03239258059082521,
-0.03000861112677647
]
] | false | 0 | unknown | null | null | null | 0.634313 | 0.634313 | null | CO_cd7c812ca1e4f41044324c437 | cd7c812ca1e4f41044324c43714a8885fe218c9666c9db5dfd67b02cb4a0dce271e53840a84664a2c54e3652ce9882f781c558e600eff07b6d4289aefdee1090 | cd7c812ca1e4f41044324c43714a8885fe218c9666c9db5dfd67b02cb4a0dce271e53840a84664a2c54e3652ce9882f781c558e600eff07b6d4289aefdee1090 | [
[
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0,
0
],
[
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0
],
[
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0.3491665049878122,
5.46983294281968
]
] | [
[
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0.49005200000000876,
5.372360000000016
],
[
1.188159999999998,
2.2093299999999987,
2.7283900000000103
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971875_9"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,U, |
PO_8c252ac032c7c5cc39167e068 | 8c252ac032c7c5cc39167e068637dd837610752781c6e72726f556d04f7c9898b12bb068ca78001eb5d800a28c81351e0bb2146ef3bb9f67e6c133b85293ff79 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -17.25928 | [
[
-1.4611782,
-0.67037998,
0.57316507
],
[
1.4611782,
0.67037998,
-0.57316507
]
] | [
[
0.08263437124921504,
0.05052115879058519,
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],
[
0.05052115879058519,
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],
[
-0.060066773107665616,
-0.05928631150701161,
0.14273367052117703
]
] | false | 0 | unknown | null | null | null | 1.706742 | 1.706742 | null | CO_91f886500fca91284ff2f33d5 | 91f886500fca91284ff2f33d594c3d29b608064189f5823b2d42dbac7ab8145cf4b2801d1d418ff42267f2e86f9a30edaa2e2af354a470289cbcdf75cc7d83d4 | 042a748e7acd0ee4a96b7780fc9cb86d140f9a3253a6480a96fbd6e4a87e6a50aa27896e587be4108ad81ace781d0954431dc851fd24cdf8c5a2b7ed9c58c877 | [
[
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0,
0
],
[
1.7520601178960573,
3.232208684327024,
0
],
[
-1.3121554806283462,
0.1650205080988477,
2.319242705414096
]
] | [
[
3.4830399999999964,
2.946229999999997,
0.34774999999999423
],
[
1.6895899999999973,
1.720679999999997,
0.13787600000000114
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998908_22"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Ti, |
PO_56792cbcb341b01f7a46ebbe5 | 56792cbcb341b01f7a46ebbe51413f1143943ccefd40170d3a4b7985e19919b012ef86af70ecf79fd9552e53004aa2bb880d5b992de3521195d3fed5de75d307 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -18.626807 | [
[
-0.40363837,
-0.69338724,
-0.17562961
],
[
0.40363837,
0.69338724,
0.17562961
]
] | [
[
0.06695318183237343,
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],
[
0.05401002522230788,
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],
[
0.05824783184852725,
0.05516648588709702,
0.05848289007813239
]
] | false | 0 | unknown | null | null | null | 0.821313 | 0.821313 | null | CO_95990ef3978ff618642a8e2c1 | 95990ef3978ff618642a8e2c187f0a78e8f78078d5658836243f1d2c570f2fe58eb376dbdbf5088bc46950f7c16a8728d889d341793c979db235a19c1dec9b42 | 119c8e93b5944c2aa798ec1b28e303808739553c8fa27b7070dffce65a205441d38d903ab3f76ae611e28f554efcd62cc3459e0a056cfd1ebe92122eb575b947 | [
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[
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2.7665131487783556,
0
],
[
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2.5420040203195464
]
] | [
[
1.8441138577948066,
0.07542437080692471,
0.06039597968044659
],
[
0.30582699999999013,
1.4027999999999947,
0.6835680000000018
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998908_20"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Ti, |
PO_1bf76a574eeea1659ea986bd1 | 1bf76a574eeea1659ea986bd11b4e5c32fdc267e6400e9e92be461726170f32045370d7731c1601f773bdf5d15ca500e62224cbbc80566f2f01aed911063903e | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -18.775788 | [
[
-0.19063079,
0.3104507,
-0.64893715
],
[
0.19063079,
-0.3104507,
0.64893715
]
] | [
[
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],
[
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],
[
0.07426854186686682,
-0.02730489506091787,
-0.0985879945689943
]
] | false | 0 | unknown | null | null | null | 0.744204 | 0.744204 | null | CO_98eaed14d4f989202e5b95bfd | 98eaed14d4f989202e5b95bfd5691bc9b1e75b8e49dfe6f5c184af4ab6630080b15c55273c590752d7d74bbf1f47095e41330450748c932d429ea7ab2ea361b0 | 9cdc450d38d83c31670168ac71a0dcdcc5fb85634c4cf7484fb89c76fc084c5131d385fa68a1f252db3a374295ea9c655c9786c801da422b53536864f6bbcaff | [
[
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0,
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],
[
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2.923685940941322,
0
],
[
-0.0762314849854393,
1.6954899848172749,
2.5934784388215837
]
] | [
[
2.86524849072645,
4.546715940941311,
2.546749999999992
],
[
0.47148599999999,
1.16988,
0.948841000000005
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_998908_17"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Ti, |
PO_92e258fac33d11fc1da6b4215 | 92e258fac33d11fc1da6b4215d55bd3a6b54d0644cfbb56c8a2309b07526489c8eb4a3a6bf0c53cd046c90beac37d156da18e1f0457281f0520a21954375b6ae | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -20.59255 | [
[
0.67461865,
-0.19353455,
1.04988952
],
[
-0.67461865,
0.19353455,
-1.04988952
]
] | [
[
-0.009718296127817272,
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],
[
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0.06515010875510087,
0.016698817422913678
],
[
-0.047606662611213664,
0.016698817422913678,
0.024131398185485247
]
] | false | 0 | unknown | null | null | null | 1.262867 | 1.262867 | null | CO_7e3ada2edd6d811fc9c4509cc | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | [
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0,
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],
[
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3.1442153040365968,
0
],
[
-0.3876102606110335,
0.1095660402471738,
3.1248023993097322
]
] | [
[
0.44195299999999726,
1.579600000000009,
0.3156569999999898
],
[
2.0858000000000025,
3.0613099999999975,
2.303299999999995
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_7870_32"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Gd,O, |
PO_7a40e7fdc082c1b6f6ebb9f7d | 7a40e7fdc082c1b6f6ebb9f7d9bbfec5fcc12a4521638ec573c87313d245d8d12ef666f1e08fc39ed2efe58e1b15be9e6d119db17a287032e1ead3519923a0d4 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.444404 | [
[
-0.21804638,
0.54729724,
0.20413379
],
[
0.21804638,
-0.54729724,
-0.20413379
]
] | [
[
0.004227717470136236,
0.0004882844811512556,
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],
[
0.0004882844811512556,
0.001231828566450144,
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],
[
-0.0004899140580444052,
-0.0002460351030482344,
0.00007831901200589534
]
] | false | 0 | unknown | null | null | null | 0.623497 | 0.623497 | null | CO_3752aab9a969c3bf51475d8af | 3752aab9a969c3bf51475d8af69ab2cda6ecbdedf802784c421e1654019d7b2fb2ede4705adc8afda8ac937860c591890590557a2162443c46261e09bec1838e | 3752aab9a969c3bf51475d8af69ab2cda6ecbdedf802784c421e1654019d7b2fb2ede4705adc8afda8ac937860c591890590557a2162443c46261e09bec1838e | [
[
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0,
0
],
[
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65.39101267005603,
0
],
[
0.7958902065924117,
-0.5639520796439624,
2.4187999826147166
]
] | [
[
1.9161999999999932,
18.968600000000226,
0.6305120000000042
],
[
3.7669499999999916,
17.43959999999985,
1.023359999999998
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.2__matpes-20240214_971648_34"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,P, |
PO_18969dc8049d0e3bf20bc6493 | 18969dc8049d0e3bf20bc64933b3514f9dff018a7f8f3cf83755de150c16e9098e3ceff10233f363e13b25191784930c6d2af81644177d58b6a431f25f2bac5b | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -17.619009 | [
[
1.19313348,
0.27541761,
-0.28359798
],
[
-1.19313348,
-0.27541761,
0.28359798
]
] | [
[
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[
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],
[
0.033371152740515636,
-0.0034367757889580113,
-0.04601235685438358
]
] | false | 0 | unknown | null | null | null | 1.256921 | 1.256921 | null | CO_e99157284b9ab415553d5f789 | e99157284b9ab415553d5f789e475d63e36458c6b4a6d264a9cbf388bb3a63e15df3e77826546250c1f398253481be17d2a187e13252074dcb353f156c222738 | fe85cb9ca8e71582f6fc728bbe0e51c70c7d70010914d78336a63cf1c20170ef5ee7e0a9368fc539aa00d8584ad1c295c9ab9a362f4045338b3ffb7a83141e78 | [
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0,
0
],
[
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2.9425693746837585,
0
],
[
0.3944938639032834,
-0.4406650372600043,
2.7058414811091795
]
] | [
[
2.7564499999999947,
0.27488399999999447,
0.5408230000000023
],
[
1.4554599999999964,
1.9137199999999992,
1.4266700000000008
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,N,Ti, |
PO_381187660f3ed2afdf1e3880e | 381187660f3ed2afdf1e3880eed2822fa83a0db6e7e1d8bdf66ce2bac42ead319f9ed5c64978cbfa6ed4560a44f6b0860937e43b3241a837b48c9014af022c15 | 2026-04-27T17:06:25 | DS_9xi183g4pavv_1 | 1 | VASP 6.4.x | DFT-PBE | -7.456656 | [
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-0.34174457,
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-0.02803262801174436,
0.03375096177161744,
-0.02053447093964736
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] | false | 0 | unknown | null | null | null | 0.482945 | 0.482945 | null | CO_38bbda929ec6d8bd2d1a97c40 | 38bbda929ec6d8bd2d1a97c402d666368c19c91184268c21dbe5a62223fbb978a1d26a7e4345014c0d2a62753d3e843c604d11b0d0f3576329a12815aa91a05c | 38bbda929ec6d8bd2d1a97c402d666368c19c91184268c21dbe5a62223fbb978a1d26a7e4345014c0d2a62753d3e843c604d11b0d0f3576329a12815aa91a05c | [
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2.151910000000003,
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1.1754600000000037
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[
5.673329999999992,
3.546419999999996,
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] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
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0.5,
0.5
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31,
15
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1,
1,
1
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"MatPES-PBE-2025.2__matpes-20240214_971648_30"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "GGA": "PE", "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "NELM": 200, "NSW": 0, "PREC": "Accurate", "SIGMA":... | true | true | ,Ga,P, |
End of preview. Expand in Data Studio
Cite this dataset
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-PBE-2025.2. ColabFit, 2026. https://doi.org/None
Cite this dataset
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-PBE-2025.2. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_9xi183g4pavv_1
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
MatPES-PBE-2025.2
Description
MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and the Materials Project. The v2025.2 PBE release contains 433,189 structures sampled via the DIRECT method from 300 K NpT molecular dynamics simulations seeded from Materials Project entries. Static DFT calculations were performed using VASP with the PBE functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. v2025.2 removes a small number of duplicated structures present in v2025.1, and the original files add Bader charges and Bader magnetic moments per atom. The previous version of this dataset (MatPES-PBE-2025.1) is available from ColabFit. There is a companion dataset calculated with the r2SCAN functional (MatPES-R2SCAN-2025.2).
Dataset authors
Aaron D. Kaplan, Runze Liu, Ji Qi, Tsz Wai Ko, Bowen Deng, Janosh Riebesell, Gerbrand Ceder, Kristin A. Persson, Shyue Ping Ong
Publication
https://doi.org/10.48550/arXiv.2503.04070
Original data link
License
BSD-3-Clause
Number of unique molecular configurations
433163
Number of atoms
3867177
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, formation energy, atomic forces, electronic band gap, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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