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[
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[
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[
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-61.16899601
],
[
25.45235006,
... | [] | null | null | null | null | null | null | 76.571665 | 40.535691 | null | CO_2202116320244178979715515 | 2202116320244178979715515273111116180856811025225395974879704243461767330084866572224797921172490060076778490361518739740397264526333199139923650367251242 | 4557640459216023374358223516370486699208791906023363327700806968952217394173170897632695555078921496841914141897516571743864432669247330975716113391487822 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.03906399,
3.45344,
3.28506299
],
[
3.45489201,
2.23423302,
5.96422301
],
[
4.42064102,
2.29963102,
1.23990601
],
[
0.66868499,
3.19843901,
8.068307
],
[
1.85146499,
0.50813002,
1.39973399
],
[
3.11599901,
5.09969201,
8.0... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2123"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_6489555954525787352291586 | 6489555954525787352291586273693351333544753581932106767662799950451180713372196621374012679218330272267418572885722290168809035350382301132144675710406561 | 2025-04-16T17:42:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.053762 | [
[
92.8898064,
25.81309494,
-66.56749064
],
[
-19.01550894,
-16.9132027,
34.1439337
],
[
35.15876547,
4.58406574,
81.19007342
],
[
-3.06863263,
35.29559275,
6.8865441
],
[
15.96054731,
-12.52847615,
22.16485135
],
[
-20.33120394,
... | [] | null | null | null | null | null | null | 117.158281 | 59.520078 | null | CO_1666543840550587191706673 | 1666543840550587191706673141088054123307977549733585752647881261476517956831136421387144164701531331490438356214001731811300337027135100486643387590708654 | 96434711974332105131784189544225594568109472459071931304333120465703469204652433907826295316244697027029702710890286464258870383269981411355027962453899 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79787898,
6.58986901,
1.44766798
],
[
3.55961401,
2.792043,
0.90590398
],
[
-0.25113001,
6.53137,
1.12139999
],
[
-0.08163501,
2.96195202,
1.188522
],
[
5.49226125,
2.85410824,
3.41106481
],
[
-1.18393276,
-0.4518898,
3.... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5738"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
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