property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1397372990921400045865791 | 1397372990921400045865791296058227200252138457288597024141534335138804822901973366044160876185006743061757358071724409766175472349738846919747477503825052 | 2025-04-16T18:29:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.279629 | [
[
2.324027,
2.514079,
-2.958919
],
[
0.309304,
0.225352,
-0.67254
],
[
0.193347,
1.711734,
2.780516
],
[
2.152619,
-0.891336,
-3.330247
],
[
-2.221011,
-2.188637,
0.476469
],
[
-0.422399,
-2.164083,
1.587952
],
[
0.8... | [] | null | null | null | null | null | null | 8.913854 | 3.116856 | null | CO_1247268516816432232419838 | 12472685168164322324198381345162272260682408421469547651229725280398557915715052894169627587778550827103860856284565861819671818101812186121514644101678106 | 4441897824328970429787846928937282391016344917653489127181406182309707153689928139896507354840343387949945693979092744343780937165791467781091939295224028 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91182,
2.63067,
9.46174
],
[
0.98627,
7.5967,
0.6362
],
[
4.49208,
3.80036,
2.59693
],
[
5.1399,
5.55657,
0.15731
],
[
0.40611,
-0.31011,
8.8527
],
[
-0.23259,
8.95224,
5.65724
],
[
8.83859,
4.85316,
9.24... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2737"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1396757823810002809306055 | 1396757823810002809306055226186199750200572767444614830117148364675849180024477020362164552311024633203379719261577945366333884310578079118543323363605722 | 2025-04-16T17:11:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.117193 | [
[
0.287177,
-2.940566,
-2.00178
],
[
0.225763,
-0.792528,
0.017726
],
[
2.833475,
-0.259912,
3.236607
],
[
-0.335511,
4.980938,
0.363469
],
[
0.204405,
0.171533,
0.930677
],
[
2.308769,
-1.004936,
2.432507
],
[
2.307... | [] | null | null | null | null | null | null | 7.738394 | 2.80775 | null | CO_3867960703884007555081159 | 386796070388400755508115952859983938048655242983577707614905688940329591869898905209712822152232617128224980118925540064607625047743411315884058639952558 | 10615531232771793618487369039128204009803153433475320893527622365819002928655505771231251300177155473938786570298131632018525409264310240103046216674600338 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02145,
2.89797,
0.14466
],
[
0.38698,
7.21815,
1.03643
],
[
3.86192,
3.69757,
3.08108
],
[
4.84806,
4.87907,
0.71994
],
[
9.50236,
9.00802,
8.67156
],
[
-0.03145,
8.70921,
6.3494
],
[
8.74501,
4.99925,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1707"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1397944956083255757042875 | 1397944956083255757042875601339754787061765516422964276164198596817257055735573974808775678954258744317009960657297784244052727179412222282978170626033781 | 2025-04-16T16:55:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.377495 | [
[
0.39542,
4.106216,
2.113049
],
[
-2.43791,
-1.442897,
0.162272
],
[
-2.311198,
-0.346614,
-2.075439
],
[
2.078272,
-1.416896,
0.506189
],
[
-2.255125,
-2.802574,
-1.206474
],
[
-0.050886,
-0.005657,
-1.377557
],
[
... | [] | null | null | null | null | null | null | 8.843776 | 2.628125 | null | CO_1595777232465969741275742 | 1595777232465969741275742021057233104709510322398021305377361986753142370782023291673551120954311488644851183077669638059558296335549933072111826139920109 | 6154564473498755820072874539546312267764708165124657238223746229978131714774242992747695982548721899400662422673698198091452028374301842535784417827757254 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40725,
3.60321,
-0.35212
],
[
0.78728,
7.9597,
0.69557
],
[
4.31215,
4.41769,
2.89315
],
[
4.94268,
5.80279,
0.15694
],
[
0.19061,
0.11384,
9.17951
],
[
-0.18564,
8.97523,
5.85326
],
[
8.83468,
5.41592,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1513"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1409092478541823408831723 | 1409092478541823408831723201186278729101947046913488967116102413590109513839911686603353045063636096359830568648023476905196870347435633712344713467244267 | 2025-04-16T16:26:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.222406 | [
[
-0.469048,
-0.7219,
-0.024133
],
[
-4.596836,
-0.147639,
0.311068
],
[
2.221375,
0.926263,
4.086688
],
[
-2.314302,
1.565937,
0.441939
],
[
0.257834,
-2.19125,
-1.815056
],
[
1.119522,
0.692583,
-0.894136
],
[
1.45... | [] | null | null | null | null | null | null | 6.393565 | 2.761244 | null | CO_2046564930741456989445372 | 2046564930741456989445372181642511061204687104900543291685190847589738602976149678063072775487460477493196228122457573409488264698475362837074186770476255 | 7264351148946654887795737461999488659113299074047072865938736064946462157071709916059578808679524231464409358923460242756664432425998906039990629364827969 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21293,
3.23861,
-0.12569
],
[
0.42346,
7.3189,
1.02651
],
[
4.07843,
3.62426,
2.5205
],
[
4.90898,
5.37944,
0.1439
],
[
-0.22961,
9.10759,
8.9888
],
[
0.15649,
8.4563,
6.12064
],
[
8.93104,
5.3661,
-0.516... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6411"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1414463355773700205352670 | 1414463355773700205352670310646609591456573324595785419815128844383034628664624782180040795256186891045063066413946631520012235487082072444322037037591744 | 2025-04-16T17:41:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.582787 | [
[
0.332557,
-1.709415,
-1.814416
],
[
-4.945749,
-2.314409,
0.83399
],
[
-2.347797,
2.10067,
0.034459
],
[
0.114993,
2.51201,
4.34069
],
[
2.863248,
2.143739,
-1.118845
],
[
-0.396264,
-2.916667,
2.285993
],
[
-2.470... | [] | null | null | null | null | null | null | 8.307134 | 3.288633 | null | CO_5879747497499392580254093 | 5879747497499392580254093804576957627920376649497646602153056074800440050979334857176247044486671814281902328113509382944832863334141922687217045814194320 | 3591695683415580428775297754063646042562481260494200976138050524625933895214532725213122968581919574575957824113748474508410632699270950011236353019673048 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.29192,
3.38498,
-0.32774
],
[
0.43007,
7.75814,
1.13981
],
[
3.97403,
3.91586,
2.7741
],
[
4.91287,
5.40183,
0.12248
],
[
-0.22975,
-0.38738,
9.70907
],
[
0.30703,
9.21537,
6.14946
],
[
8.58359,
5.23426,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8247"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1407265582957514990308257 | 1407265582957514990308257932281441427065515566525010840688332151598247963871365592773690228190724499219772293641740028820667663564397546307014405262242854 | 2025-04-16T19:57:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.93351 | [
[
1.07742,
-4.210751,
-2.042302
],
[
0.741807,
3.03956,
-0.874403
],
[
-2.329806,
1.184152,
-2.674175
],
[
0.253201,
-2.643375,
6.826953
],
[
2.167384,
-1.892855,
3.977293
],
[
0.038882,
2.337216,
-2.553166
],
[
-0.8... | [] | null | null | null | null | null | null | 7.325219 | 3.11435 | null | CO_6663925184717693913827279 | 6663925184717693913827279194477610615181094273241883166523807358340138764182795421830443554071940667176907393005411826376019014015555393192968147221637465 | 11693292004578718895481085913279040178959962545064180547681973482931224922977856499334635511610435699016559341076428154956923676081334741097864290433585212 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72152,
2.69666,
-0.17284
],
[
0.58808,
6.90508,
1.17396
],
[
3.85494,
3.66487,
3.03736
],
[
4.49716,
4.85998,
0.11198
],
[
0.00336,
8.81486,
8.98974
],
[
-0.17702,
8.84547,
6.15899
],
[
8.79309,
4.8191,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5291"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1407398370712353002436445 | 1407398370712353002436445650912284310532131906306103382866022359267896991091601537250173200470939666575811879408565134379880247125726664288062999738464185 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.637983 | [
[
-0.015781,
-3.910297,
-0.999645
],
[
0.380556,
1.481683,
-1.175229
],
[
3.542007,
1.72894,
-2.411834
],
[
0.260066,
-3.164616,
-1.418294
],
[
1.651845,
1.280381,
-0.31441
],
[
3.015775,
0.37705,
1.177492
],
[
1.560... | [] | null | null | null | null | null | null | 6.177384 | 2.625531 | null | CO_7243979523531206888045718 | 724397952353120688804571810236936796385591723065894467656826673100432643753244020759335366926701593886991785997414426470525820557548174430145412817605517 | 10799704449708869522123538889945414690258022075531899674457113105301481545893888347319455392972177388624110453712522022061546600125311657584966659458436451 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06266,
2.42711,
9.11215
],
[
0.9734,
7.2742,
0.12004
],
[
4.29151,
3.92591,
2.65915
],
[
5.23338,
5.15555,
-0.12041
],
[
0.31923,
8.94198,
7.86894
],
[
-0.08726,
8.52985,
5.09747
],
[
8.68498,
4.62581,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7401"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1415526531107042800387670 | 1415526531107042800387670310327502551598749429654030376044100314808502591154761430173194902426861510225550909956271212097128847112082464108816734632571394 | 2025-04-16T17:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.104743 | [
[
-0.08481,
4.678389,
2.03639
],
[
-1.239054,
2.436052,
-2.017108
],
[
-1.198131,
-0.239097,
1.241086
],
[
0.145237,
-0.228428,
-2.344411
],
[
-2.894401,
0.511977,
3.477191
],
[
-1.687002,
0.548274,
0.959462
],
[
2.4... | [] | null | null | null | null | null | null | 8.005816 | 2.852411 | null | CO_1035784470863062927058568 | 10357844708630629270585687978533737919322830438608137306247032860280345630990625394366042499722260738670169104015639621712401720728719786244861158164628842 | 2966398832194113539844475841144063389428886248360695806218182250775810581934805107761692684528432704665294436602267841481054857646629840409533450990073392 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1725,
2.60607,
9.03203
],
[
1.16981,
7.448,
0.15106
],
[
4.52245,
3.74726,
2.64482
],
[
5.13726,
5.37267,
0.03852
],
[
0.32136,
9.14666,
7.98923
],
[
-0.084,
8.97193,
5.09364
],
[
8.79928,
4.90779,
8.5084... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6750"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1415548302265086955490583 | 1415548302265086955490583515963281363658787329998903575718721405898969760371874900061810355366925916207305583753489775207521216517212084977668673051728431 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.030986 | [
[
1.822449,
1.054441,
-1.032533
],
[
0.897117,
-2.782297,
1.460304
],
[
1.288611,
2.720777,
-1.254661
],
[
3.410174,
2.475149,
-1.794366
],
[
-2.127658,
-1.429019,
-2.774068
],
[
-2.885015,
0.6059,
1.585442
],
[
0.74... | [] | null | null | null | null | null | null | 6.786938 | 2.971676 | null | CO_1846238408639988802597618 | 1846238408639988802597618051379090215711038970602356255305287476658650452961971075365206126955554672683420065096444050943834146288972257081262287480974292 | 396393675136457146779654947788898685035456581213669330327918495436749137527192332529020270516052482796927522814161368467647063558746657164389584002441363 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19709,
3.0817,
9.23566
],
[
1.06888,
7.89258,
0.33304
],
[
4.58102,
4.14766,
2.60031
],
[
5.46496,
5.94389,
0.11908
],
[
0.21147,
-0.28369,
8.758
],
[
0.2756,
9.05929,
5.27784
],
[
9.12355,
5.14291,
8.557... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2586"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1403968046479612364229513 | 1403968046479612364229513603838512896528007014721618736138269314610713657587773406372038557823709143747599332246596567621533917860601817668886544711785305 | 2025-04-16T21:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.131106 | [
[
1.286056,
1.260629,
0.152708
],
[
0.382091,
0.01422,
0.311791
],
[
2.467667,
-0.188669,
-2.402715
],
[
-2.474507,
1.12623,
1.807524
],
[
1.699847,
-0.114815,
1.840409
],
[
2.738432,
2.963304,
2.522448
],
[
-0.53391... | [] | null | null | null | null | null | null | 8.058624 | 3.101159 | null | CO_3105819640299222058254074 | 3105819640299222058254074564154860580647433589034762498269040894659445864523550616757598684401963575594099100265035474792884520440571272260560977987135032 | 9925805301347735527024074804343273976912268029381972831345001084110668349644774009704102830574103021203387725964392926679860733405839196118791104276499360 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88429,
2.78926,
9.19371
],
[
0.63563,
7.72193,
0.57153
],
[
4.11811,
4.21321,
2.80374
],
[
5.04315,
5.49278,
0.09704
],
[
-0.12643,
-0.226,
9.01955
],
[
-0.07158,
9.17522,
5.68343
],
[
8.81587,
5.06374,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_893"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1415171746633671208685878 | 1415171746633671208685878047640335949423681056459850798185876074230439300829799144374196965740110087359410358642793968338412665666766242258705898067793344 | 2025-04-16T18:05:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.602086 | [
[
-1.929884,
1.247011,
0.959889
],
[
0.236141,
-1.430985,
1.270032
],
[
0.694813,
-0.581162,
1.056614
],
[
3.596762,
-1.827265,
3.676812
],
[
-4.508904,
0.07079,
-1.37893
],
[
1.634179,
-0.305628,
-3.123361
],
[
-0.1... | [] | null | null | null | null | null | null | 7.53393 | 3.023241 | null | CO_2065661469792117948200348 | 2065661469792117948200348248262595702855498580619951884608824957120491529716686309840093977485090487497988357111872484386148988326553257079211473164117815 | 13215171288396910767882491065152301413309513461991182972262630327717228870984335329679683822305684821734241444548551594098395284926060127540993857385058125 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94721,
3.51117,
-0.05792
],
[
0.17813,
7.72409,
1.26369
],
[
3.55675,
4.33832,
2.94763
],
[
4.28867,
5.80079,
0.32154
],
[
9.94538,
-0.01797,
-0.35816
],
[
-0.23356,
8.80506,
6.64877
],
[
8.497,
5.89882,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_995"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1405220992875273293603262 | 1405220992875273293603262677488862420176298018833420970635898167912062771111189907439793740859907631114656857260725245377206186651314517386503064718108192 | 2025-04-16T18:04:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.241586 | [
[
-0.400522,
1.025957,
-1.703863
],
[
-1.240958,
-0.493007,
-1.801502
],
[
0.238853,
-1.76765,
1.904986
],
[
-4.218186,
-2.276116,
-0.953182
],
[
-1.730369,
-1.483742,
-1.931419
],
[
-0.825971,
-1.195751,
-0.09831
],
[
... | [] | null | null | null | null | null | null | 8.298677 | 2.934899 | null | CO_8999406643467986839808885 | 8999406643467986839808885775709341905942786062742420706130519212207495675618989328713743878451139365263189126635865968551032000986881960967798057457618893 | 597333236725323231257549263262027199422562451058362717207575727445591496675990443461994985985337374794587648343354899440507475189511312846527088688502284 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12521,
3.34314,
-0.3789
],
[
0.87132,
7.53548,
0.83523
],
[
4.21035,
4.03383,
2.78089
],
[
5.05193,
5.71232,
0.33221
],
[
-0.13688,
-0.49172,
9.30404
],
[
0.13332,
8.75927,
5.88173
],
[
9.16133,
5.45145,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3371"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1405543030062216610041124 | 1405543030062216610041124387522007534651385882861032364071999007434993666109408940080625707618811349865954741889494783302506450688935472636928376204202793 | 2025-04-16T18:28:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.598053 | [
[
-3.254872,
-3.067958,
-2.962931
],
[
0.02025,
1.1332,
-0.65133
],
[
-1.264699,
0.166388,
1.760215
],
[
2.398911,
-2.222896,
1.239216
],
[
-1.572943,
0.43723,
1.182185
],
[
-0.284499,
1.211211,
-0.965181
],
[
-2.380... | [] | null | null | null | null | null | null | 9.265759 | 2.714898 | null | CO_8337590649419380515862497 | 8337590649419380515862497282080663005221831227795925645759987033640163390935968104172718889309607058817548571740084945431947495891306984661249765217546741 | 6218327662517159287678889648180031051616043112639307447798440945685243987151623064407467099952015893922420273606817170008446194903103849982446291662263821 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13162,
3.08003,
9.42374
],
[
1.06984,
7.66884,
0.18351
],
[
4.47588,
4.20114,
2.59307
],
[
5.22332,
5.87462,
0.04065
],
[
0.53568,
-0.37076,
8.55163
],
[
-0.00127,
8.83397,
5.34392
],
[
8.86553,
5.12873,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_835"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1405526430547558026260092 | 1405526430547558026260092217916090165422304301536720254986558475229577588200831917139387377720447036812492912320773506937287392461989391902230316173743945 | 2025-04-16T15:45:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.783037 | [
[
-2.186942,
-1.800004,
0.600584
],
[
-2.534854,
2.008558,
0.84909
],
[
-1.725056,
-0.63881,
-2.183915
],
[
-2.315701,
-2.335084,
-1.663194
],
[
2.518316,
1.627843,
1.59965
],
[
0.257155,
-2.446058,
-0.987402
],
[
-4... | [] | null | null | null | null | null | null | 5.996221 | 2.843321 | null | CO_3527203725744513488851599 | 3527203725744513488851599072284074246510804963258463367871387914796162641147074399138996474346286229448699683533763112493306998850762625939456359602450037 | 3736373772791306052126266477272591252592193587704809794533048960391180041032604244282898403939443981627248199688212831466573218292447206531943084850035255 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9851,
3.38207,
-0.25359
],
[
0.25218,
7.85319,
1.33314
],
[
4.04384,
4.15877,
2.99406
],
[
4.40924,
5.50204,
0.26622
],
[
9.38069,
-0.30365,
9.2488
],
[
-0.10744,
9.12097,
6.32298
],
[
8.8815,
5.53731,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7128"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1402966367253035335164472 | 1402966367253035335164472372317466717485931699692397450168177915581955460840862641803127805720680350056390158393225434691297791050328351654053656352023722 | 2025-04-16T16:28:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.063943 | [
[
-0.114946,
0.580617,
-0.432079
],
[
3.670066,
2.166154,
2.017499
],
[
-2.951974,
1.446331,
-2.74146
],
[
0.25944,
-0.074615,
2.73164
],
[
2.35227,
-0.747384,
3.431917
],
[
3.14529,
2.749298,
-2.724806
],
[
-0.0128,... | [] | null | null | null | null | null | null | 7.650607 | 2.678937 | null | CO_1029486237040227064995990 | 10294862370402270649959905641471416519479761970634923740701169244168306356000344168410543113274014546653943531593177471529245407169738355922589464418300899 | 474781250337843084702349792585587789142231971448167726046158590512957720893292946069629572092703040050820215052193919367035945194862841063320022840563392 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11399,
3.02328,
9.27391
],
[
1.09873,
7.89732,
0.39662
],
[
4.52444,
4.34463,
2.85445
],
[
5.28613,
5.57444,
-0.01979
],
[
0.31182,
-0.10266,
8.57745
],
[
-0.09596,
8.9347,
5.34187
],
[
9.05978,
5.44233,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1914"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1418872850612426469527675 | 1418872850612426469527675881695285670940308714956672076916702311604556315534153914416898541089922235386995762542086762019239995624268116033109037293206446 | 2025-04-16T18:05:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.494363 | [
[
0.659893,
-1.346279,
2.465286
],
[
-2.716054,
-0.577242,
-0.861618
],
[
-2.804718,
-1.319855,
2.232839
],
[
2.289999,
2.356685,
-2.114135
],
[
0.559224,
1.006022,
1.126916
],
[
-1.504984,
3.128012,
2.686482
],
[
2.... | [] | null | null | null | null | null | null | 7.098588 | 2.919514 | null | CO_1037172478266095068137309 | 10371724782660950681373091322357985984154632801666607140465283614183986469519866720240357657893847571835781761887384117905762473211821996655992274272773991 | 8804768631757670542714757706709915459623184726301092082688157372365375687124359101081528377635176995695352110323615163662488944803812587633591289893987458 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98048,
3.42229,
9.05779
],
[
1.32759,
8.0081,
-0.06918
],
[
4.56204,
4.56134,
2.59789
],
[
5.17246,
5.94554,
-0.03522
],
[
0.32962,
0.26765,
8.56771
],
[
0.4427,
9.04505,
5.2353
],
[
8.75346,
5.58296,
8.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5047"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1410913153764412365645188 | 1410913153764412365645188705337948089903691384642883960804505492470130061583185596145917752118365649406961657567326274205086369454070509464436647249542620 | 2025-04-16T20:50:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.470873 | [
[
-0.873842,
-0.304091,
-1.753645
],
[
-1.894772,
2.857855,
-4.480318
],
[
1.135475,
-1.753236,
-1.47083
],
[
0.015689,
-2.114846,
-1.214243
],
[
-0.057694,
0.815497,
4.263797
],
[
-1.287705,
-1.213997,
0.177925
],
[
... | [] | null | null | null | null | null | null | 5.938215 | 2.836933 | null | CO_8170102562435349344107568 | 8170102562435349344107568239222760516352274366127031348687865171848943949695487437891336642617181501015779126251938969884536974194858065184886366523795104 | 4786371098337487244664386677545198426932319625203648252262734398712186539755586654673032164496260130864171111899261365602980655706261871981291481644874940 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90021,
3.20095,
0.02813
],
[
0.63255,
6.89594,
1.39317
],
[
3.77017,
3.91969,
3.1409
],
[
4.57891,
5.46423,
0.50135
],
[
-0.18238,
8.71549,
9.17418
],
[
-0.30478,
8.73887,
6.46822
],
[
8.72043,
5.13559,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2287"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1410951391789542122444294 | 1410951391789542122444294811266120034012070842142777504064073052350036961541783411412248363371844401366550501524312672159218826041215792685476367955669845 | 2025-04-16T17:49:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.777443 | [
[
-0.084652,
-3.856665,
-0.978142
],
[
1.425092,
-1.576939,
1.17658
],
[
-0.521115,
1.279944,
-1.166241
],
[
0.934249,
-2.31493,
-1.335369
],
[
2.991867,
-3.375941,
-0.823316
],
[
-2.513904,
-3.720907,
-4.466404
],
[
... | [] | null | null | null | null | null | null | 11.424486 | 3.097168 | null | CO_8788653294661825446172993 | 8788653294661825446172993572255086911219453247009398636055549831775575917724002123935334856316756505242625800089009874448457560944382617231930111795716134 | 8295773218367859863872989194504084204207660350651568999056815070960590750439270870284332148911005650198284495587604657360963102309071421519215328786317931 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78021,
3.25579,
9.14642
],
[
1.29892,
7.72704,
0.25263
],
[
4.46735,
4.45324,
2.72336
],
[
5.29293,
6.22636,
0.19669
],
[
0.66987,
-0.17894,
8.69308
],
[
0.43855,
9.22916,
5.34795
],
[
9.0664,
5.0681,
8.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6208"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1401309633220326107397010 | 140130963322032610739701039711256260864705834767393019311215532535576771283984785061747360437658964731117609111114441589378539358655857564943436062377793 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.202406 | [
[
-0.195754,
-1.438338,
-2.263091
],
[
-2.949368,
-2.938279,
2.500611
],
[
-1.926966,
0.954159,
4.557844
],
[
1.335936,
2.740418,
-1.491666
],
[
-2.625219,
0.092206,
1.611676
],
[
-1.304393,
0.101032,
-2.104119
],
[
... | [] | null | null | null | null | null | null | 11.219431 | 3.333047 | null | CO_3694760156974244724314852 | 3694760156974244724314852703812798790842330049570270946988886165856132965259581765471853931666048628974190590380562301668579476063062853268719928073134878 | 7366224361270763158528175678568532319790789439670979111320972641348729387475646687999107891929085441815524614353026292288365557602229866396265469835908280 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87434,
3.0262,
9.1048
],
[
0.9139,
7.5942,
0.21767
],
[
4.29112,
4.20012,
2.50006
],
[
5.16609,
5.73822,
0.08942
],
[
-0.14371,
9.18187,
8.08422
],
[
-0.26177,
8.65722,
5.33098
],
[
8.68086,
5.11449,
8.91... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9298"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1401261220072481293663292 | 1401261220072481293663292493214907499737529254399722455089303287831140954371907992272903548396614427312149231931498840484740910811847918033030323045860606 | 2025-04-16T18:43:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.313601 | [
[
-1.647615,
-1.862639,
7.240938
],
[
2.873573,
4.54896,
1.059522
],
[
1.964468,
-0.667285,
2.588866
],
[
-0.933326,
2.43903,
-2.459084
],
[
2.686041,
1.61996,
-1.684306
],
[
1.953833,
1.535677,
1.210061
],
[
1.13419... | [] | null | null | null | null | null | null | 7.656059 | 2.720826 | null | CO_7338079555313154818832322 | 7338079555313154818832322588426875062211603890585270126301324184392693103964911109574166443614638636736631990829387614495912954861587593631706086843807716 | 5327857870942713410997583520824111462290419227950892383257265086433509431120084681082964367545375251471468844160992580129736229976890589293773741665609051 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.24134,
2.2457,
9.33249
],
[
0.27543,
6.96421,
0.79753
],
[
3.92367,
3.7171,
2.86077
],
[
4.54074,
4.97511,
0.22694
],
[
9.55773,
8.72563,
8.50073
],
[
-0.16114,
7.95265,
6.03573
],
[
8.12357,
4.37871,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8902"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1416472422254187470781826 | 1416472422254187470781826152936812588456623459646388037750629398170541507563138349919938824132828110619795420592436156966350402012176497321653199031910245 | 2025-04-16T17:31:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.370082 | [
[
0.546855,
1.416954,
-2.644039
],
[
1.803283,
0.048252,
1.823682
],
[
-0.493341,
0.548485,
0.87491
],
[
2.921596,
2.484723,
-3.08308
],
[
-0.809689,
-3.416207,
0.428003
],
[
0.302195,
-0.494145,
-1.837477
],
[
2.265... | [] | null | null | null | null | null | null | 6.071905 | 2.846622 | null | CO_1239791991374410720436034 | 12397919913744107204360341439125257191443984831367264916946837393004501538669424188486605116201020644718125206405138179616361156981064048757547348319955876 | 11654734710764946288222712120693426308049223761108704888051438477017474041111012196697653981411642435161111555391024793308226298350715641662676264330554565 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4096,
3.31261,
-0.20731
],
[
0.79424,
7.47077,
1.05433
],
[
4.35286,
4.06215,
2.89461
],
[
4.91214,
5.4623,
0.45787
],
[
0.03765,
-0.23018,
9.76306
],
[
0.07979,
8.95753,
6.51539
],
[
9.10986,
5.47437,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9032"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1420969721888894981177564 | 1420969721888894981177564858374268762763272602775857133421836078889606783585035970718775609950545073993854510692144647642903273998405998868294769938268197 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.828801 | [
[
-3.696132,
-2.077624,
-2.337836
],
[
0.109499,
0.431866,
-0.238489
],
[
-1.260739,
-0.094796,
1.514776
],
[
2.722023,
-1.472442,
0.666824
],
[
-2.582475,
0.57579,
0.554135
],
[
-1.068001,
1.130863,
-1.06811
],
[
-1... | [] | null | null | null | null | null | null | 7.010158 | 2.613527 | null | CO_2740298222440992579292171 | 2740298222440992579292171152724885237381084636214409679650932434318367365485829359001373732072193989632926000361360332526034172815029176527982042416792872 | 1367442147400161505075138134173624539202777194761404267555445321007692478293852307724076917680464823035095416188161389696219670304099924632920698234491775 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14415,
3.07307,
9.40032
],
[
1.05789,
7.68769,
0.17994
],
[
4.46693,
4.21226,
2.59375
],
[
5.21373,
5.84995,
0.05088
],
[
0.53674,
-0.36802,
8.55788
],
[
-0.00553,
8.82937,
5.35617
],
[
8.83891,
5.13054,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_836"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1408983413367062990683455 | 1408983413367062990683455448424639871815786166890066573000644260520543382884546238712184029107247659854996586490711035279500261507028864140082757936814019 | 2025-04-16T19:00:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.161938 | [
[
-1.698631,
1.525007,
1.090453
],
[
-2.646334,
-1.446592,
-2.098672
],
[
-3.265995,
-2.832108,
1.673108
],
[
-3.644712,
2.402185,
1.113184
],
[
1.389542,
1.466695,
2.687804
],
[
0.169883,
0.755513,
0.742617
],
[
-0.... | [] | null | null | null | null | null | null | 7.404119 | 2.957356 | null | CO_3288238445817809461291727 | 3288238445817809461291727922934739444619449476621919955570921745155953680691032047037520566211531458155335954138779998293245662672385583380628597528522519 | 7290279333681820607195331179261388772372582673594724291530143572140704132204952783703541287330082676034066114762355776585869000888544806036620422626212673 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89485,
2.89475,
-0.2114
],
[
0.60968,
7.33394,
1.02664
],
[
3.80445,
3.83225,
2.93645
],
[
4.73874,
5.09059,
0.31476
],
[
-0.19895,
9.0195,
8.98258
],
[
-0.18518,
8.45948,
6.107
],
[
8.4909,
4.70391,
9.25... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7786"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1419448724070270986501877 | 1419448724070270986501877388380452593406202353068626697866703444612850475867059085216333842327516004502804443530346172043144214851812828443936442162005601 | 2025-04-16T20:26:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.92316 | [
[
1.367949,
-2.493453,
-0.301263
],
[
2.45316,
1.782721,
1.509468
],
[
2.554864,
-1.182678,
-3.298993
],
[
2.379728,
-1.684665,
-0.84675
],
[
3.368012,
3.187293,
-4.969593
],
[
-0.557737,
-0.558186,
-2.539219
],
[
-4... | [] | null | null | null | null | null | null | 7.960782 | 3.042569 | null | CO_2113574806374780017717480 | 2113574806374780017717480774071741900473184267313857708015697794400253868301085903006148187611663475804366595124993588788044127614016787018902860744961138 | 12846248637799655830416138823196659787826454988435696281289757062373900969258668127694939199013372506236103560836816407060760830190516393735824784029165044 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90216,
3.22241,
-0.35693
],
[
0.83891,
7.3856,
0.78173
],
[
4.06088,
4.20811,
2.84122
],
[
4.90079,
5.64721,
0.18157
],
[
-0.09088,
9.19873,
9.10683
],
[
-0.06999,
8.94654,
6.03826
],
[
9.08153,
5.14829,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2409"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1419844143210721544283503 | 1419844143210721544283503918216080792609659061366438317122352860099541973052361314109278096279934493765979351995840112782165444158435448105288025378215663 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.18991 | [
[
-0.183942,
-3.289555,
-0.124929
],
[
-0.370911,
-2.496348,
3.007118
],
[
2.528697,
-1.594139,
1.62088
],
[
3.122128,
0.649554,
-1.158118
],
[
1.407111,
-2.18334,
0.317305
],
[
0.863588,
2.581769,
-2.037175
],
[
-3.... | [] | null | null | null | null | null | null | 10.293765 | 3.132989 | null | CO_1108394988337214733924761 | 1108394988337214733924761445373131868435528647953483308168093694976620627932358633987060386474677410157133149225780079530693180804638198363591936487312284 | 4913678623837391263377256765601279012803314945212407894552854176489241268337682036881540452873038400692503765149844886093125912710743411576759893414161960 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72946,
3.35913,
-0.31561
],
[
-0.01767,
7.49126,
1.31866
],
[
3.74791,
4.12324,
2.74043
],
[
4.35319,
5.48348,
0.31378
],
[
9.54687,
9.10409,
8.64426
],
[
-0.23144,
8.68761,
6.2524
],
[
8.60408,
5.27245,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7726"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1417358107964127177940381 | 141735810796412717794038147861952787862511543523367545927830046132858177175540773431775538208775265371255153135441111625513307870977711548304595401738965 | 2025-04-16T16:59:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.003223 | [
[
3.55326,
-1.252991,
-0.301685
],
[
-0.881555,
7.021095,
2.489067
],
[
-6.200341,
4.761108,
-0.599351
],
[
2.236275,
-1.312352,
2.58269
],
[
-0.232522,
-0.434055,
1.136615
],
[
-2.031184,
5.321535,
-1.692819
],
[
-2... | [] | null | null | null | null | null | null | 7.9087 | 3.347352 | null | CO_9138098093563912878064440 | 9138098093563912878064440452106651573632128941282777153971993253679920481117458205146471567159672226304803277992010312590932008075010311964474173034065853 | 10074649570445705016788566937392707199131765429780173606414718146023754703028086827556114966902741722343096841497846571329148236370086460842642554296633973 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82966,
3.07128,
-0.31436
],
[
0.76345,
7.18138,
1.065
],
[
4.06769,
3.95522,
3.30592
],
[
4.48297,
5.11888,
0.43386
],
[
-0.31445,
8.97975,
9.10913
],
[
0.13238,
8.35341,
6.25484
],
[
8.98804,
5.18882,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9527"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1421702906840253361866782 | 1421702906840253361866782567118501309059776243328080902127493347251189867872030946728232746258285976591542224545360906274609194011250308796262729769357394 | 2025-04-16T20:27:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.361227 | [
[
2.95386,
1.328925,
-3.691869
],
[
-0.411804,
2.292416,
-1.684868
],
[
-1.208543,
0.592977,
0.194518
],
[
-1.154851,
-4.685799,
1.434624
],
[
0.660616,
-0.696193,
1.60898
],
[
2.739582,
-0.419277,
-1.165781
],
[
-1.... | [] | null | null | null | null | null | null | 7.232827 | 2.889171 | null | CO_4369625316741927663714333 | 4369625316741927663714333985807899678896373553161537837168862553834826472458865038778324724962838186754791669902046286505290877168495554670903445642088179 | 5091839854275456369945082547278017538430766037367100919764605352636258999324291565573969211203101617726072669700098357961600919210217400248460299102092920 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.42805,
3.60765,
-0.43881
],
[
1.12935,
7.61213,
0.17753
],
[
4.49254,
4.15373,
2.62448
],
[
5.30255,
5.93434,
0.02171
],
[
0.51861,
-0.3812,
8.55811
],
[
0.0378,
8.87714,
5.2634
],
[
8.93758,
5.09346,
8.6... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_830"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1206379672094806059387057 | 12063796720948060593870579538971712871960606914512761348766021899440170149606926102265638609777737867255102748597920120264884783898296284707112484153586979 | 2025-04-16T20:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.064469 | [
[
1.296813,
5.101873,
-4.594947
],
[
-0.953786,
-2.724176,
0.988338
],
[
3.149615,
-0.990401,
-0.515008
],
[
-2.534491,
-2.984646,
3.017595
],
[
0.927676,
0.021461,
-0.730866
],
[
-4.009118,
1.368536,
-2.672935
],
[
... | [] | null | null | null | null | null | null | 7.84036 | 3.057292 | null | CO_5714383020365705355217927 | 5714383020365705355217927236366528194085049927458902387680335361525028618600378744608431867669762282383276991759626724800299635797659918376486433649658746 | 10091957334741589561228693214537530034531648116534783470938607003804153756879411805566858929356463940036018789233830351485944977109964963668239605144509566 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91769,
3.10943,
8.96039
],
[
0.8237,
8.23257,
0.15788
],
[
4.05313,
4.76783,
2.54878
],
[
5.23334,
5.90762,
-0.25383
],
[
-0.14169,
0.25795,
8.65379
],
[
0.05867,
9.17469,
5.26682
],
[
8.7444,
5.38637,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5592"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7992236881110010967595574 | 7992236881110010967595574417303404861356289696299443655909912171712930268512556404472361927707212218665590202288620836132113601120900911106889650564238885 | 2025-04-16T15:09:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.982448 | [
[
4.281235,
-3.462428,
1.084499
],
[
-0.644215,
0.943676,
-0.00264
],
[
2.472153,
-1.868836,
2.149336
],
[
-1.901163,
-3.708304,
-1.419871
],
[
2.636916,
-0.31987,
0.84708
],
[
1.90975,
-1.039915,
0.721581
],
[
-0.08... | [] | null | null | null | null | null | null | 5.888885 | 2.475163 | null | CO_1187849940957290663481847 | 1187849940957290663481847276081218257530186167517798983740157714180978486045106199814963064909144353840438580548685075605554618852924522540601069915128282 | 12071260927877260675155561182979693163717247424429420508258229748181134123883053974531790822506774466278144475553245009364279356145169547153636543779978157 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06635,
3.00314,
9.21635
],
[
1.04338,
7.80148,
0.28299
],
[
4.23851,
4.19932,
2.57577
],
[
5.22392,
5.65475,
0.1576
],
[
0.25766,
-0.24864,
8.66288
],
[
-0.03021,
8.83965,
5.37822
],
[
8.74523,
5.23035,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_849"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7993542359029586968009037 | 7993542359029586968009037532916294860773424981197218966853873676033897937648785867993930028530730883225484049793168477251336460192526495081353151073373731 | 2025-04-16T16:05:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.444629 | [
[
4.655729,
-6.526668,
1.241778
],
[
1.372373,
1.83407,
-0.77615
],
[
-0.209438,
0.314844,
1.055517
],
[
-1.691656,
1.249004,
0.117091
],
[
2.396201,
2.843997,
1.947803
],
[
1.674125,
-1.280428,
-2.407429
],
[
-0.337... | [] | null | null | null | null | null | null | 8.112658 | 2.760212 | null | CO_1134065632398238866103220 | 11340656323982388661032205938180610117777638517438615222843405435358620465587397561410951504643150087253333221504909955979052046237514681671309710554906777 | 5594528091435806798743452380158293835101853718019296079032801307828160805054631629412009080692517006905165469783231315675810724679402885983166528756102328 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.25638,
3.12977,
9.30695
],
[
1.46049,
7.58284,
0.38012
],
[
4.75167,
4.31168,
2.73858
],
[
5.531,
5.80681,
0.17695
],
[
0.70913,
9.11295,
7.95137
],
[
0.02329,
8.90899,
5.32111
],
[
9.19401,
5.01769,
8.87... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_660"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7996302828109790579526937 | 799630282810979057952693723175930604316518488436944394931963305443873768890334261780277901374591274194113148127528103465151946038415215778477424406792491 | 2025-04-16T17:35:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.9051 | [
[
3.243071,
-0.609763,
-0.411862
],
[
-1.95289,
-3.463178,
0.931454
],
[
2.24294,
0.700211,
1.142643
],
[
0.191406,
3.350362,
0.359518
],
[
-0.933862,
-0.328363,
0.006151
],
[
2.124328,
0.474997,
3.54639
],
[
-0.3969... | [] | null | null | null | null | null | null | 6.6912 | 3.034207 | null | CO_1295956160757408606683271 | 12959561607574086066832710839731278412383552085181816741783749482810733731571660838232248212367779895040589978643536852311594833876583434351090831767673707 | 902387324559051698004448164157677989462982881620053311333907980389122685204500468952789807160654060170731374611332100841343140414965832783984544343992905 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86367,
3.17437,
9.20006
],
[
0.84437,
8.10493,
0.75624
],
[
4.08504,
4.22752,
2.6797
],
[
5.2372,
5.81245,
0.30019
],
[
0.29028,
-0.26472,
8.9714
],
[
9.64657,
9.2048,
5.18991
],
[
8.91701,
5.16957,
8.975... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5128"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8008285292225721087801125 | 8008285292225721087801125070294665857230673796806580438162740208090722992364767828514594516170139565351769920918615986011321097562374535198016465834721801 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.079906 | [
[
-0.517444,
-0.917882,
0.170039
],
[
3.347337,
3.004506,
-0.341877
],
[
-4.212932,
-3.20357,
-4.36494
],
[
1.204941,
-1.645475,
-0.446204
],
[
-0.723685,
0.55247,
1.210652
],
[
1.937641,
1.218516,
-1.530075
],
[
1.9... | [] | null | null | null | null | null | null | 8.546648 | 2.506186 | null | CO_1298412896637508007476150 | 12984128966375080074761504626841680542837961540801588285650636180972348828505656644069501916929180268967996915975709396029752377345352497519544152051754897 | 4912671969869581778962777289670015255591516494841947973069760941422641352017423020948584779295526902516097974666833167082885943178653428363237419435523052 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8676,
3.8758,
-0.38178
],
[
0.52282,
7.82259,
0.57979
],
[
4.06198,
4.62959,
3.04679
],
[
4.63384,
6.03936,
0.10547
],
[
-0.27256,
-0.14944,
9.0716
],
[
9.36594,
8.79053,
5.41155
],
[
8.4195,
5.47458,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8173"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8008237596430087524404352 | 8008237596430087524404352636955398192867163119457747925863459162235785811936234790828069541411412215515628981019486420673429044402920974631854352982309712 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.035599 | [
[
1.669691,
-0.696496,
0.728279
],
[
-0.513094,
1.996865,
-1.655638
],
[
1.457633,
1.328561,
-1.454922
],
[
-2.183052,
2.308449,
2.319784
],
[
-3.240646,
0.289898,
1.088689
],
[
-0.617766,
2.647508,
-0.10197
],
[
-0.... | [] | null | null | null | null | null | null | 9.855095 | 2.946874 | null | CO_9693754116439350534369702 | 96937541164393505343697020126184114838787659633769791584259258242885175704264504747294243626484371937297224362382786140388596886427474196379638912016292 | 8128335169508477279985976430698893880233242843354242804740089975432792118557178907575555849222821998236898750959389768601410221371874378973570937946076714 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04456,
3.08328,
-0.23707
],
[
0.46097,
7.38989,
1.37187
],
[
3.95563,
4.00652,
2.88122
],
[
4.95917,
5.25633,
0.29465
],
[
0.14006,
9.18615,
9.12481
],
[
0.32266,
8.67719,
6.34728
],
[
8.92495,
5.30651,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2812"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8008779781009913187192776 | 8008779781009913187192776525566889713108862995011323964057662984999208632220368643146854804706046380897698807751963982696673813275422422568657995951933993 | 2025-04-16T20:11:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.114653 | [
[
1.467229,
-1.236,
3.055404
],
[
0.198689,
-2.323743,
-2.154674
],
[
1.572375,
4.169742,
0.420422
],
[
1.417158,
-2.157265,
-4.115953
],
[
-0.264207,
-1.112261,
-1.117001
],
[
-2.128436,
-0.846641,
4.874366
],
[
2.1... | [] | null | null | null | null | null | null | 6.684225 | 2.873207 | null | CO_2650328014962467483683908 | 265032801496246748368390805008184761182264263333097334536379570696121532391761511525665148411086257633815640732057057686351584068015565174581855752874413 | 5936554044401738435529873696221622502778741184249474294376819051565839651705077348084250288324333234946873972085861532996224371712455259328565714637592645 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13121,
3.21531,
-0.35357
],
[
0.58689,
7.35383,
1.13633
],
[
4.11908,
3.88733,
2.78892
],
[
4.85484,
5.43301,
0.28262
],
[
0.24816,
9.06351,
9.01535
],
[
0.01503,
8.47363,
6.09315
],
[
8.4773,
4.9758,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4203"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8001284594827130895670722 | 8001284594827130895670722055662347480927797490207349005866561194973346661699814593259662605512762731225258813165605660527681945746112390259081171421530941 | 2025-04-16T17:18:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.845931 | [
[
0.819863,
-1.793189,
-0.740908
],
[
-1.079047,
0.027319,
1.902069
],
[
-3.925672,
3.082112,
0.217254
],
[
-1.291092,
-1.570918,
-2.599451
],
[
2.210627,
0.721128,
1.976485
],
[
0.254108,
0.863503,
-1.20964
],
[
-0.... | [] | null | null | null | null | null | null | 6.296282 | 2.844165 | null | CO_5298519032741482071141057 | 5298519032741482071141057543105056982213539726284598985834687867169564572798233295140482252837338154392565474821979651346284099389921548010032851184785672 | 9048845442457241175915951158735281693325380794656635787124414937103977460171184169968482420826771934920073837586606256672556924108363278795608852189515120 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82467,
3.30157,
-0.34529
],
[
0.2863,
7.2556,
0.60892
],
[
4.10305,
3.8009,
2.6394
],
[
4.69118,
5.49068,
0.16521
],
[
-0.42089,
9.12172,
8.59483
],
[
9.62641,
8.45393,
5.38441
],
[
8.3157,
4.63282,
8.834... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9633"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8023240417804517159160422 | 8023240417804517159160422304281883448065849559927161211921588501009858241688867306447518765149840489653399660163815723335525395468085297611816599514167627 | 2025-04-16T16:07:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.216151 | [
[
-4.427565,
-2.588451,
1.280051
],
[
-1.057341,
-1.27962,
4.017956
],
[
0.786432,
-2.344777,
-3.058202
],
[
0.815639,
2.014585,
1.64706
],
[
-1.399471,
-2.21845,
-3.259531
],
[
-3.194757,
1.305712,
-2.59846
],
[
-1.... | [] | null | null | null | null | null | null | 8.097262 | 3.028932 | null | CO_1262718660869740670544623 | 12627186608697406705446239288426022614186188789502815382968527695114967747002938113709506453532299624026902448291683387076078712555233908532781373891494244 | 118421448981649510144263214876496738673479121217596040195228424203341063830122564717536477238613571455716297785344908521812215789736093111198194511794155 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16553,
2.54899,
8.9074
],
[
1.14249,
7.38114,
0.08977
],
[
4.18022,
3.90631,
2.59819
],
[
5.17181,
5.21337,
-0.15745
],
[
0.42568,
9.13936,
8.26966
],
[
0.39167,
8.49886,
5.35645
],
[
9.05586,
4.85992,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7428"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8015801969025952740113966 | 8015801969025952740113966184501607746282914108333796808503998633388316457645799904463488249877684892768327672946966497778723139998503514621019882383560848 | 2025-04-16T15:42:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.414648 | [
[
-0.320092,
2.960983,
-0.310242
],
[
-3.312716,
-1.431874,
0.820699
],
[
3.562769,
-0.391753,
1.120661
],
[
-2.163875,
3.037012,
5.29297
],
[
1.642069,
-0.942683,
-2.058891
],
[
0.557593,
3.702774,
0.599531
],
[
1.4... | [] | null | null | null | null | null | null | 6.677694 | 2.834006 | null | CO_1294286152445890032162827 | 12942861524458900321628272206600153651247974919624007876986305599170410610122798199533330179253988941992538605177137388130971150189082360559041937813770611 | 4931206430889541601298514237307923074330527710667455045465866212217930469246189662718338282440165666580957202994041514321704686533851712996721679666035482 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28095,
3.37995,
9.28022
],
[
1.13145,
7.97475,
0.58973
],
[
4.25814,
4.28734,
2.58304
],
[
5.37616,
5.91553,
-0.01245
],
[
0.14178,
-0.05701,
9.09716
],
[
-0.04677,
9.1458,
5.65783
],
[
8.81875,
5.61191,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6125"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7994645088032495844202890 | 7994645088032495844202890254963564962206083035510052416171059884711423811726054545836938452848173936342306012139622810054242744433645853609409717334543226 | 2025-04-16T19:00:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.932684 | [
[
-2.067714,
-1.273994,
-2.279045
],
[
-2.470307,
-0.883653,
1.756413
],
[
-1.570914,
1.606983,
2.06623
],
[
2.472102,
-3.175356,
-0.765117
],
[
-2.736752,
1.290983,
-3.356757
],
[
0.1981,
-4.085637,
4.311545
],
[
3.... | [] | null | null | null | null | null | null | 6.171095 | 2.936362 | null | CO_1264528555837963899688176 | 12645285558379638996881764845188758055320699943085946094970254749049874642050988967881323475547096783853994795579130160237593794385254669050969619362448087 | 11769578833349982129348530607542382608187235872562647764213709449205113144316448974581101765469375265435096312317097082714084888847122333954118415808430425 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17169,
3.16737,
-0.07057
],
[
0.15808,
7.59091,
1.57038
],
[
3.96535,
3.97866,
2.8204
],
[
4.42257,
5.27128,
0.06008
],
[
9.93803,
0.03807,
-0.09447
],
[
-0.25868,
9.00362,
6.63362
],
[
8.77123,
5.38114,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1091"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8007999584404215690216129 | 8007999584404215690216129357193123800072434747635116299411172113726015199265259614944496447044765298747024285375385548702283857426411759604743871955720977 | 2025-04-16T18:54:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.405348 | [
[
2.059185,
3.542061,
-1.583191
],
[
-2.109526,
1.892108,
-1.033659
],
[
0.851249,
2.727918,
3.076499
],
[
1.354227,
-1.414934,
-0.456352
],
[
-0.187971,
-2.221615,
1.703154
],
[
-5.472067,
-0.277313,
-1.474028
],
[
... | [] | null | null | null | null | null | null | 6.859222 | 3.076611 | null | CO_7901454240190525856708800 | 7901454240190525856708800556480098581321307774061184820180074493800015274032899651855717186727483194138239641226787051282893082232771501040373070562910457 | 2643031641415826790655508432463249535939873804199915474738831272863710092837119910921319326081214029021262175211269143952906324795272781552478786595489342 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78531,
2.89577,
0.06504
],
[
0.45328,
7.43997,
1.36974
],
[
4.0286,
3.90656,
2.81926
],
[
4.6922,
5.35244,
0.40457
],
[
0.10064,
-0.52524,
9.48859
],
[
-0.14757,
8.51468,
6.16438
],
[
9.01523,
5.13957,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2245"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8018362103410135735890866 | 8018362103410135735890866643951501029503786466558801968220350470029213418130332871743786967875392186761668214172769861352730592829902091616471408904900689 | 2025-04-16T19:57:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.065902 | [
[
-0.463145,
1.281791,
-3.096713
],
[
-2.406701,
1.214125,
-1.739791
],
[
-1.690909,
1.10439,
0.347553
],
[
4.135236,
0.482736,
-2.62479
],
[
-2.760644,
-4.592346,
-2.221475
],
[
2.807117,
3.029069,
2.767508
],
[
-2.... | [] | null | null | null | null | null | null | 5.800496 | 2.898237 | null | CO_4177314056528238186072985 | 4177314056528238186072985046764252678969941377911907846406568418283710834725555918508208288523449866037497236603487052762915493847285013232334492046930793 | 8314145971952738258431632807679678690830711940788737902449052105296816942298463937905493081159735270208254521177453475374776167900696604548741243977351568 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96952,
3.38666,
-0.15522
],
[
0.214,
7.88719,
1.4026
],
[
4.07756,
4.13062,
2.97258
],
[
4.31112,
5.43285,
0.27421
],
[
9.58033,
-0.11515,
9.28517
],
[
-0.08371,
9.09697,
6.30496
],
[
8.997,
5.5351,
-0.16... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7134"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8028074469366175642893504 | 8028074469366175642893504921177802270016535567923457092895984878053539433209408124250033798150504584965374557658003506957204492257557121017692277090097542 | 2025-04-16T18:08:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.686596 | [
[
1.273123,
1.245707,
0.534431
],
[
2.401223,
-2.707234,
0.21062
],
[
-3.712087,
-3.3795,
6.568733
],
[
-1.457203,
0.115088,
-0.868446
],
[
-0.486756,
-2.080397,
0.73056
],
[
1.664503,
1.761096,
2.70991
],
[
1.138007... | [] | null | null | null | null | null | null | 8.267337 | 2.837881 | null | CO_1283455468390916794346396 | 128345546839091679434639647991787699837825715732711947883229379557096851606999683790797431142854947914893758644025897572559787125587217793335823598520373 | 617052529038068760764274516032643663220180756641538882438583957880313987040582263564986697279927507470590670797146693340478718899737183138877775803371922 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59128,
2.87163,
8.84345
],
[
1.58661,
7.5127,
0.00942
],
[
4.6244,
3.99009,
2.28419
],
[
5.86147,
5.62472,
-0.09953
],
[
0.69374,
9.20354,
7.80908
],
[
-0.0532,
8.56491,
5.21835
],
[
9.41776,
5.18779,
8.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3215"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8025572454844152640618462 | 8025572454844152640618462883433764394449236302688817231132323029016840221052512202192114014818907780725013565653914536093458693318432244553129927745541048 | 2025-04-16T18:31:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.391712 | [
[
-0.268569,
0.663029,
-0.547837
],
[
1.516993,
2.27905,
-2.623632
],
[
-3.007854,
-0.621489,
-3.06983
],
[
-2.332191,
1.629161,
-0.602704
],
[
1.839566,
-3.876379,
-2.609344
],
[
0.332183,
1.574989,
1.550516
],
[
-2... | [] | null | null | null | null | null | null | 5.58541 | 2.518138 | null | CO_6859815049385702658088923 | 6859815049385702658088923857133077605977568417892132110766154992160160608765895607698897787747013345274928050485762560502367468983507325342099798313184524 | 11175786807535935986088599524877337570396923086589770381879619361800870175536740589437251174805919433181364871531474255125685673915163739631084151225751360 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69085,
2.78319,
9.46309
],
[
0.83042,
7.5207,
0.81093
],
[
4.21772,
3.97736,
2.78529
],
[
5.00708,
5.63967,
0.31404
],
[
-0.12471,
-0.44453,
9.33804
],
[
0.14971,
8.736,
5.90053
],
[
9.16135,
5.47939,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3367"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8025446109707905527332034 | 802544610970790552733203405528061450461690631132001955166602487506478549415976261452064035464516064706794548475515180396421236898690252370056120254693496 | 2025-04-16T20:36:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.017504 | [
[
2.72124,
2.7446,
-3.367164
],
[
1.989453,
1.642613,
-0.524513
],
[
-0.545306,
0.093988,
-0.101907
],
[
1.46137,
-1.654897,
4.059298
],
[
2.310446,
-1.28716,
5.973789
],
[
0.158949,
-0.693379,
-0.561215
],
[
0.53309... | [] | null | null | null | null | null | null | 6.533077 | 2.963517 | null | CO_4924021103039658549138892 | 4924021103039658549138892528782685840927088083939855918664081608342898090378561202603914715844299959205111911904408101150802451632319903233427976904578260 | 12784891537146718559596463703030701795578899444137157507185183893431901390129894576816476583227990416843503213263503783763594045449056058966234061512536125 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18473,
2.91083,
-0.32659
],
[
1.15314,
7.12146,
0.74812
],
[
4.23032,
3.87376,
2.75872
],
[
5.30997,
5.34118,
0.21187
],
[
0.51008,
9.00876,
8.62454
],
[
0.47241,
8.71852,
5.85029
],
[
9.30251,
5.16272,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7899"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8009905016226999542867897 | 8009905016226999542867897434085760084262775264541661481120123223625498753316807059056869399355398878277390911474934457055204243372803756127655503980576574 | 2025-04-16T17:54:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.114595 | [
[
-0.639262,
-2.274324,
-2.33003
],
[
1.25168,
3.041079,
-2.787451
],
[
-3.411034,
-6.258143,
6.64704
],
[
1.226545,
-1.709432,
-0.112679
],
[
-1.044969,
-0.035644,
0.088657
],
[
-2.834965,
0.225975,
2.402648
],
[
1.... | [] | null | null | null | null | null | null | 9.745904 | 2.904406 | null | CO_1370211513047543689622596 | 137021151304754368962259600809140795762484784741258856282435946250729501629658681970778283391887474798775199933547898726993641336622134178688262664492807 | 12015850271104964767711157427247172695993753489154362683636472576678179347050325996549376307483442519943985241853590124711193421630604636690289285491612032 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17251,
2.84516,
9.4074
],
[
0.88067,
7.4571,
0.62009
],
[
4.36329,
4.17091,
2.59888
],
[
5.32377,
5.5859,
0.14182
],
[
0.09135,
-0.23046,
9.23308
],
[
0.11383,
8.98542,
5.8593
],
[
8.77324,
5.12541,
8.928... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2143"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8004810355533937244577535 | 8004810355533937244577535591432288323109389239658368999066057967786592751661761988106722491198054494953577627484370887714767955296788612869236775509116336 | 2025-04-16T18:07:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.508559 | [
[
-0.80072,
-0.34942,
-1.166294
],
[
1.689628,
0.111352,
0.454583
],
[
-1.162882,
-2.125933,
-0.07729
],
[
-0.00851,
-0.52272,
-1.423367
],
[
1.049843,
0.69821,
2.793224
],
[
0.597132,
-2.815522,
-1.388966
],
[
-0.44... | [] | null | null | null | null | null | null | 7.21338 | 2.94265 | null | CO_2483047251506301705589465 | 2483047251506301705589465807145927298605899677957447856999906246297355184694480430972372389277998680545251093637427830926380287332309049183185133356130513 | 7851101841851328342559718062326210946080954702880099611965204837504049076005243968098443879010247084459860832093073631233893170109610449428976589183845762 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43742,
3.23356,
9.10117
],
[
1.22374,
7.81221,
0.2221
],
[
4.59199,
4.29786,
2.49069
],
[
5.80972,
5.94846,
0.10624
],
[
0.71996,
-0.45464,
8.50889
],
[
0.24355,
8.96841,
5.29694
],
[
9.28268,
5.35703,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1350"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8004057502744944478842884 | 8004057502744944478842884011432305435477819993889597035392097028557235731744513692055273134887419691118038694200535413685593949818222316104101342118529675 | 2025-04-16T15:44:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.038206 | [
[
0.799299,
-1.308491,
-0.913925
],
[
1.756992,
-1.866551,
3.512209
],
[
-0.248213,
-2.585213,
0.767292
],
[
-6.711135,
-9.339468,
0.421555
],
[
1.732599,
0.993846,
0.399849
],
[
-0.847765,
3.207049,
2.074919
],
[
-3... | [] | null | null | null | null | null | null | 11.508375 | 3.123494 | null | CO_9395988113140536823584432 | 9395988113140536823584432637809331585402890348593519261362330284338546463996434274415936773085106052690169112266848609171929876971424781139868377660087975 | 13154915578422614935908799160721295611209435601577106810905208990723247610367255987075555250376005852887786424026880769904214008423850907366773042877641577 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8098,
2.98901,
9.14386
],
[
0.7996,
8.00341,
0.29775
],
[
4.34613,
4.53156,
2.52511
],
[
5.28977,
5.72088,
-0.34878
],
[
0.25232,
0.02168,
8.83653
],
[
0.20677,
9.21563,
5.31633
],
[
8.72481,
5.30446,
8.6... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8060"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8003897495874898443481566 | 8003897495874898443481566294125894745015726797424143626886097822528735763474764876316969914214327148613324141346305737299273192959869350186829082818130186 | 2025-04-16T17:28:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.115822 | [
[
3.992495,
1.199538,
0.124805
],
[
1.171556,
-1.282964,
-2.67529
],
[
-4.631277,
-1.932386,
-1.893691
],
[
-3.129902,
-0.100828,
-2.720664
],
[
-0.158192,
-0.32346,
3.514192
],
[
4.509372,
0.312399,
1.604368
],
[
3.... | [] | null | null | null | null | null | null | 5.970451 | 3.063904 | null | CO_9004412196606868879698779 | 9004412196606868879698779684478092404769990406518938990917399763921784723832331263029843423830659529777548878472571484791046853841257961242196479708852049 | 12216343434701562159983079811666885373594325206178347306775213060002797199331281068531489404510337442505914706293415454512277004528462638001728656940230208 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0642,
3.57336,
-0.33804
],
[
0.93964,
7.59324,
0.69854
],
[
4.13307,
4.11753,
2.85586
],
[
4.93877,
5.70326,
0.40842
],
[
-0.02441,
9.25813,
8.55252
],
[
-0.06343,
8.81181,
5.68311
],
[
8.5904,
5.20559,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2447"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8012769699694391468261326 | 8012769699694391468261326846409019340274257506434765780548539279708910853681579279537412594385661338846979582700821514026264867612838373609242896313800581 | 2025-04-16T17:07:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.394262 | [
[
-0.149742,
0.896162,
0.197078
],
[
-5.201336,
-1.843886,
-1.435798
],
[
-1.721312,
1.83543,
-0.883844
],
[
-0.568792,
3.158675,
-2.773133
],
[
-3.091348,
3.437892,
-1.829534
],
[
0.969795,
-0.965798,
3.834603
],
[
... | [] | null | null | null | null | null | null | 5.703969 | 2.892603 | null | CO_2540404558213910335676478 | 2540404558213910335676478204079575606256959596728165696303016280223173368239530760881334549924050357125165179777050863229313046279552388481662280299675814 | 7580252620011658041900579759267100853664183093269996284005464835152637565666145656322000857823921779379649501388730475964567853953427444518825134568069270 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51147,
2.12085,
9.42385
],
[
0.50582,
7.39643,
1.2404
],
[
3.78085,
3.98718,
3.07065
],
[
4.61461,
4.90938,
0.30265
],
[
-0.1717,
8.87212,
9.01188
],
[
-0.00805,
8.6395,
6.06851
],
[
8.751,
4.94549,
-0.37... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9554"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8012895108787872451593250 | 8012895108787872451593250572167106598716267470634929034277456210728872909092208403383642559210401871786443003749218513743298307900867207622659797668211576 | 2025-04-16T15:44:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.343705 | [
[
-4.226653,
-4.03847,
0.395537
],
[
1.454381,
0.298708,
0.097043
],
[
1.690317,
0.75065,
-0.768961
],
[
1.96392,
-1.269184,
2.919081
],
[
3.380299,
-1.278829,
-1.137522
],
[
1.832716,
3.528382,
1.186874
],
[
-1.0597... | [] | null | null | null | null | null | null | 6.993273 | 3.067385 | null | CO_8444363967910541052601055 | 8444363967910541052601055162002576230145521103429549828426160409533320961184465206990068965371642129965618782774248860164206029683109911810363230954861015 | 7289693477411272244914155174504380331105846351514623143106957491491701538857573881877686396031711295914707900105342852804351685999496783199606818913559414 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65376,
3.36417,
-0.27673
],
[
0.33153,
7.71835,
1.07878
],
[
3.9927,
4.2056,
2.83563
],
[
4.54712,
5.62339,
0.11142
],
[
-0.23837,
-0.10489,
9.72052
],
[
-0.03279,
8.85885,
6.24344
],
[
8.69969,
5.50588,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2990"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1431078338288627236746554 | 1431078338288627236746554379442165149943814492040316910933795242588359364253064670249464709356904680599224514616138712220604850574311991281430198162023952 | 2025-04-16T16:26:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.856322 | [
[
-2.283969,
2.224457,
-2.078755
],
[
-0.675445,
-3.243066,
-3.403409
],
[
-1.51559,
-0.15241,
2.987718
],
[
4.270522,
-0.191288,
-4.523599
],
[
2.081319,
-0.472606,
0.33141
],
[
-0.060602,
2.618879,
2.870044
],
[
2.... | [] | null | null | null | null | null | null | 6.597188 | 2.928343 | null | CO_7001610515559427859208060 | 7001610515559427859208060538533190506765021012593436597380219591105849680806081440362231191995828162855391304716019148025826995062431049799826325005796162 | 1934420869982105612983546093918044007582280610907778397644377598617646093958210731229143352495585571021692521485459135919408797743870555733488301387694757 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93329,
2.30917,
9.48011
],
[
0.72559,
7.39594,
0.91129
],
[
3.82583,
4.14319,
2.503
],
[
4.96088,
5.38242,
0.10227
],
[
-0.27676,
-0.50829,
9.45629
],
[
0.44583,
9.0252,
5.96329
],
[
8.44069,
4.85292,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2191"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1434953121419685516934137 | 1434953121419685516934137319696070966901750986579979944027728221783067890609934869254411710753051016269472046078442298579600004364282650221754027336658850 | 2025-04-16T17:32:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.336583 | [
[
0.763286,
4.67692,
-4.776212
],
[
-3.107309,
-2.169913,
0.764092
],
[
1.988219,
0.796256,
-0.390127
],
[
2.4962,
-1.966621,
6.242018
],
[
-1.986767,
1.968459,
-4.704567
],
[
0.503553,
3.368513,
2.211885
],
[
3.6417... | [] | null | null | null | null | null | null | 9.859605 | 3.115306 | null | CO_9876094394896625632365005 | 987609439489662563236500513190380976326180346243866420418160683573461064930038877585976149754920181674512823865368158905710787052374784927571704501619316 | 8291541623549585910699003483852571983881466751046500773992561239751234721743196981049769560013807951542694676290215463472619741420021604504714483221908959 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33032,
3.35437,
9.3208
],
[
1.12029,
8.02312,
0.62984
],
[
4.3095,
4.25422,
2.61601
],
[
5.33187,
5.95491,
-0.00924
],
[
0.19992,
-0.12855,
9.12936
],
[
-0.02404,
9.15765,
5.67038
],
[
8.79974,
5.63251,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6128"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1434990348938627179911369 | 1434990348938627179911369863291817425566290996467661736334430553822126595191108040083106729285821401843363842639985209536212682449374118221298150849524810 | 2025-04-16T17:50:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.038963 | [
[
-0.552647,
0.993377,
3.120949
],
[
-2.025151,
1.67279,
-0.143057
],
[
1.586378,
0.641243,
-2.188214
],
[
-0.282876,
2.142991,
-1.484233
],
[
-3.480442,
-2.243546,
1.001668
],
[
-0.765494,
-1.300515,
-0.720857
],
[
... | [] | null | null | null | null | null | null | 7.587026 | 2.60635 | null | CO_4037694300740238706241523 | 4037694300740238706241523948889660760418064169176466095875171458789985581164198587088701479328056196367426385633554215289146791644987392153522195502880060 | 1072904995333874621085434158030552368254022492513957965792189516243881166753347505144374817007302283151274069737438160321279504785658726708801409506429109 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69373,
2.89471,
-0.36156
],
[
0.37461,
7.52527,
1.22019
],
[
3.81416,
4.13763,
3.16971
],
[
4.69558,
5.16263,
0.40562
],
[
9.47171,
-0.43385,
9.23585
],
[
-0.19171,
8.78172,
6.45304
],
[
8.5724,
5.38152,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4115"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1434986496890953186922433 | 1434986496890953186922433021498791403103876936769738870484421935442877971029158552462086191643835640046508853632855842710449097978871793997075769689844320 | 2025-04-16T18:55:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.782389 | [
[
0.313062,
-1.500785,
-3.884264
],
[
-0.213542,
1.770135,
-3.483534
],
[
-0.077152,
0.786382,
0.151549
],
[
-0.856729,
-1.84963,
0.821384
],
[
-1.272737,
-0.774027,
0.838369
],
[
4.879874,
-1.357284,
-3.713032
],
[
... | [] | null | null | null | null | null | null | 9.097039 | 3.073873 | null | CO_1320692268666741553579473 | 1320692268666741553579473166879068112312178722079766232502114524128392820842494515950038708250458431253576690301091167319098582354700400422749511217392974 | 8708626252848811476658421911035821024720308553363187775384004863523969299676067048149440379814888408992939951216577662871693851209190804407102482167848414 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.52153,
4.07467,
-0.31027
],
[
1.4216,
7.93888,
0.2791
],
[
4.32024,
4.46532,
2.68235
],
[
5.30546,
6.23594,
0.45064
],
[
0.55214,
0.22483,
8.84367
],
[
-0.13,
9.39617,
5.59648
],
[
8.99768,
5.56339,
8.836... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8695"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1431941388450672631282426 | 1431941388450672631282426315279725086109660242897259468281162950896214314917559443863517608028118732344353801861381071489897076567580085104078228117685017 | 2025-04-16T17:27:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.493115 | [
[
-0.671857,
2.323789,
2.862823
],
[
-0.934248,
3.207819,
-1.103142
],
[
-1.681719,
-2.374414,
-2.083609
],
[
3.300059,
0.195757,
0.307741
],
[
-0.135212,
-2.691404,
4.699242
],
[
-5.001848,
0.891527,
-3.884142
],
[
... | [] | null | null | null | null | null | null | 8.423501 | 3.085885 | null | CO_6997639380107433570067114 | 6997639380107433570067114449721162958794509029294756154642606258464757235998149508029053327589193991099113423989723311728374982264750615111063849304547660 | 2735230030343064127844036379982524653030956077408000991195901056082460652454289275859013734709287545025994534753698927756640533537873292986019196713454885 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99838,
2.79906,
0.13251
],
[
0.53063,
7.08183,
1.06158
],
[
3.82657,
3.84502,
3.08266
],
[
4.73516,
5.04689,
0.67988
],
[
-0.36803,
9.11912,
9.12211
],
[
0.06944,
8.62314,
6.47139
],
[
8.84017,
4.95316,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1715"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1442141028414582405915053 | 1442141028414582405915053033907753959756601257091556611354841281250972949123066516826620819009482210170587555779968473562040550182930355526316385925908648 | 2025-04-16T18:32:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.044026 | [
[
-3.148145,
3.752792,
0.770454
],
[
-2.212981,
2.355692,
0.502652
],
[
1.579673,
-2.506824,
1.605302
],
[
0.072078,
-2.808907,
-0.493111
],
[
3.226085,
-3.737017,
1.518462
],
[
-4.84041,
-0.217178,
-0.481435
],
[
-0... | [] | null | null | null | null | null | null | 9.283383 | 3.172701 | null | CO_4264219857281782236441173 | 4264219857281782236441173037813976963241856581104506689564981259275915668053543096471528747153812235969450245898153271050067279125522400792501875533961141 | 8564015058713074120223311316391433032166940340774191933686187035967452562142777900895882330269662370973794452780496992348552401439569483907751806965025051 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99656,
2.95202,
9.21587
],
[
0.67797,
7.87375,
0.33881
],
[
4.41224,
4.24638,
2.45347
],
[
5.13587,
5.58954,
-0.11654
],
[
-0.11888,
0.06873,
8.94224
],
[
0.07382,
9.16606,
5.54348
],
[
8.57025,
5.30487,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9173"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1444196411374941873483216 | 1444196411374941873483216895488029181326140162011286811128999486589152268927699690478134706483707411066292665109002204884653268369032842227930983727755896 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.89656 | [
[
2.074416,
0.227215,
3.015009
],
[
0.448204,
2.620335,
0.246083
],
[
0.057348,
-1.351455,
2.426852
],
[
0.043208,
-4.14023,
-3.970214
],
[
2.933342,
-1.685201,
2.675411
],
[
-1.304967,
2.905817,
0.571431
],
[
1.6538... | [] | null | null | null | null | null | null | 6.478558 | 2.849349 | null | CO_3256668787554580883589646 | 3256668787554580883589646949070077860884374669450030688352399287154693128181083929223409663071126169321940035883933561309234881967876620394836991382030110 | 10609015481270600663070547945262034237646306826040402471872467771799338384876344947026135650295766883564846712301220684252231947997449830158968756594061168 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21998,
3.12362,
-0.33761
],
[
0.73238,
7.32635,
1.16861
],
[
4.07306,
3.84189,
2.87802
],
[
4.89983,
5.37414,
0.26155
],
[
0.21,
-0.44069,
9.58208
],
[
-0.17738,
8.76746,
6.2736
],
[
9.10453,
5.25765,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8305"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1444866789021635943266094 | 1444866789021635943266094261737641184351453364537307526809492180568921462888230018483368081790534098711227648802980866332847924811560893092953177720945742 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.568906 | [
[
2.834208,
0.341727,
1.83533
],
[
0.621893,
-1.780094,
4.027912
],
[
0.913092,
3.052233,
1.886488
],
[
-2.515859,
3.192389,
-0.029663
],
[
-1.271883,
3.701664,
-1.53823
],
[
-2.468634,
2.989142,
-1.374944
],
[
-3.32... | [] | null | null | null | null | null | null | 6.672887 | 2.665122 | null | CO_9575827068441511331231373 | 9575827068441511331231373035096638028250913428022233561691840014368134444044919226384101102595379297520623231373019288354047627147956725210848607986546261 | 10731735879897535529916053672977864293827877014755582229971588025961645695806437279215152848341181585671520071786868571619584436545240474331786482282458185 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81484,
2.95608,
-0.15912
],
[
0.58659,
7.3009,
1.1985
],
[
3.86679,
3.68159,
2.94035
],
[
4.60105,
5.11376,
0.30867
],
[
9.52267,
8.83105,
8.96239
],
[
0.06711,
8.46804,
6.53864
],
[
8.93465,
5.29495,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4716"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1427832641664160728136164 | 1427832641664160728136164617265755797693005039910331848185756773272935376639942477407626457150048224486784293593955957999727950280439495823872209877276381 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.334598 | [
[
-0.066017,
-3.429656,
1.681364
],
[
-1.192162,
0.634669,
-2.903599
],
[
-1.05283,
-3.376532,
-0.043708
],
[
1.727655,
-0.471497,
-2.602666
],
[
-1.805466,
1.538935,
-3.633575
],
[
3.060822,
5.395122,
3.910398
],
[
... | [] | null | null | null | null | null | null | 8.140991 | 2.845861 | null | CO_5930053074150216230779071 | 5930053074150216230779071371271832305981134915732021359296166667762197292210073599560329444459325847291590073493373093924006730394913714644116921782887643 | 1563619990160323267965130228642272949908078686406923936769756614693105987693303597250230792219209879805082886986698261452400636509267059251762474329101549 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97484,
3.24356,
9.41297
],
[
0.97198,
7.94888,
0.74054
],
[
4.19965,
4.4118,
2.78111
],
[
4.92579,
5.7951,
0.10741
],
[
0.51473,
-0.18181,
9.13335
],
[
0.17699,
8.89019,
5.61291
],
[
8.62955,
5.44889,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8756"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1425403674002972798647370 | 1425403674002972798647370354170717629136944506895657340491409122274192534519262463442285459720641946246072814775178736929061631524579119968827796247223520 | 2025-04-16T16:48:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.842123 | [
[
-0.514614,
1.712146,
0.164457
],
[
-4.358452,
-1.605105,
0.129058
],
[
-2.434747,
5.903017,
1.889497
],
[
-3.683988,
2.926088,
0.470356
],
[
1.796729,
2.323268,
1.977774
],
[
-1.025071,
-2.640077,
-1.857474
],
[
2.... | [] | null | null | null | null | null | null | 6.659114 | 2.920034 | null | CO_1295864296609994851735323 | 12958642966099948517353234527919574284279774781989019895820822158660547901533229380561577979236516947192609781784744431496275384979764871632305363077139405 | 10969312745141642465597460108631999885579418830376071647822926590547933305020320632975852794854412492924443481481398010127159863725230387325887520248589360 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.67224,
3.18811,
-0.0032
],
[
0.24508,
7.88466,
1.45313
],
[
3.67244,
4.00442,
3.01752
],
[
4.30863,
5.25549,
0.35141
],
[
9.48955,
-0.45024,
9.32758
],
[
9.62492,
8.85467,
5.98296
],
[
8.17783,
5.78036,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_445"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1424697816929973099630564 | 1424697816929973099630564336316379611482207238364397495852331581283703684281671115020889374402319450097354004574734134370605528497364831642519860010462829 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.396777 | [
[
-0.220686,
-2.432701,
-2.710833
],
[
-1.040902,
0.342317,
2.223968
],
[
4.053946,
-1.542532,
1.00297
],
[
3.377324,
1.007971,
-1.93402
],
[
4.140573,
0.069923,
4.623286
],
[
-2.793268,
0.714294,
-3.209144
],
[
-3.3... | [] | null | null | null | null | null | null | 6.206771 | 3.0163 | null | CO_7470854076989332794084052 | 747085407698933279408405238577377648892403842933646949001595376834398148738075706727062934377541052720192672608552719514187154693659036453483175539845242 | 6866415973405042037536267326197158014760345279334523105982881765205313544988134414697759570185357464489980087061466805536023822096445089897473615451173662 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30383,
3.27665,
-0.37244
],
[
1.08251,
7.18893,
0.9025
],
[
4.17631,
4.14888,
2.69248
],
[
5.18364,
5.74691,
0.41085
],
[
-0.11147,
8.88382,
8.78799
],
[
0.50097,
8.60066,
6.07797
],
[
9.48657,
5.08184,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7295"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1424052422885070149398939 | 1424052422885070149398939882757728945202570606257312593715499220676283906574882051036147037513910224989430130827695059616982342252882852024656680224078253 | 2025-04-16T15:45:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.310318 | [
[
2.973104,
1.400682,
-2.629575
],
[
0.55503,
0.561245,
-2.837766
],
[
0.182462,
0.211726,
3.551014
],
[
0.011364,
0.13913,
-2.789575
],
[
-2.162934,
-2.240022,
1.548454
],
[
-0.751267,
-0.391649,
5.016528
],
[
1.075... | [] | null | null | null | null | null | null | 6.560231 | 2.907252 | null | CO_7461134053534470157361062 | 7461134053534470157361062694915104460802510956742377011982892563189391961265559744553681177785463844898228879612150127908890865897675992516495712591185091 | 4339508313891752867569878396594532401397219775789558629095967214426085997555603042516605853891739872141211802431480704362279460304264771119003499805306551 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88712,
2.65562,
9.46308
],
[
0.9782,
7.59883,
0.71008
],
[
4.49653,
3.81721,
2.62783
],
[
5.18078,
5.46062,
0.15832
],
[
0.3847,
-0.29044,
8.84481
],
[
-0.2076,
8.93774,
5.65285
],
[
9.24165,
5.37928,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2739"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1424002082192436510846520 | 1424002082192436510846520782094085258904972528723006258857154707896330801262484727106717648320177455532573133309507908166425918370722205548725442335120784 | 2025-04-16T18:16:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.736531 | [
[
0.875975,
6.783613,
-3.209207
],
[
3.273591,
-1.149337,
-5.616465
],
[
-2.473769,
0.417287,
4.133994
],
[
-1.340544,
-1.084197,
2.94594
],
[
-1.154665,
-1.583781,
2.246522
],
[
2.443286,
-1.006255,
1.858509
],
[
0.... | [] | null | null | null | null | null | null | 7.555379 | 2.796534 | null | CO_5348226181625323587217657 | 5348226181625323587217657411054308907769621415442513580772543358687078816259895351597518529821356509799739223897682892769548308987352867461540599007555596 | 2027347419738406559088639814521190768991595352335960771739731942381209008927326150757446644547548617187828407089159839350465622352213354929064947458919565 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54776,
3.50125,
-0.33345
],
[
0.9286,
7.72239,
0.4667
],
[
4.19479,
4.12562,
2.5635
],
[
5.14602,
5.81317,
0.13521
],
[
0.20159,
-0.13841,
9.0196
],
[
-0.03197,
9.02875,
5.51012
],
[
8.81156,
5.32773,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3067"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1430183079227475848379084 | 1430183079227475848379084035047136318207035151443041256530943451513087205078633658066022537036556368566669938539919652828635940707724565458655139153016781 | 2025-04-16T18:08:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.602009 | [
[
-1.374708,
0.691956,
-0.937142
],
[
3.031988,
1.297127,
1.935999
],
[
3.360714,
0.879892,
-6.570312
],
[
-0.769937,
-4.597131,
0.489609
],
[
1.620539,
0.912314,
0.164622
],
[
4.399317,
-2.309722,
-4.756681
],
[
3.2... | [] | null | null | null | null | null | null | 8.34014 | 3.123211 | null | CO_1141175279691685421641516 | 11411752796916854216415165291733809306583853543328497061284187946375287335884902948074961592804766031668042446792659606630146442857883384800962540436648770 | 8072473602103003118908472459478326828492081149471542543426964278385941769722680693315477432022919197631159910058466069186041366227948266286611069463447954 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10711,
2.38266,
9.13318
],
[
0.95008,
7.27424,
0.05937
],
[
4.32725,
3.89949,
2.74756
],
[
5.25731,
5.15032,
-0.17113
],
[
0.30427,
8.93847,
7.85723
],
[
-0.11576,
8.58272,
5.14423
],
[
8.64068,
4.70628,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7398"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1449605430032536685230360 | 144960543003253668523036014707339600792217443856352584991519444397687172719946103595563992202033073362008054623000883081162661527969491783982626480026732 | 2025-04-16T15:45:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.568106 | [
[
-1.04832,
-1.684653,
6.997174
],
[
1.535571,
0.488779,
1.696068
],
[
-4.554952,
0.314189,
-2.680383
],
[
-3.303782,
-1.842934,
2.377253
],
[
-2.297435,
1.462788,
3.682043
],
[
-2.937016,
-0.999085,
-2.709602
],
[
-... | [] | null | null | null | null | null | null | 7.432642 | 2.99757 | null | CO_6704860672783073371001585 | 6704860672783073371001585765593096560527964334039066237519309206605576824418472257163808003695684165653958575718920173789584496489573095068155046056576710 | 8208050515002993459058887091303271129629991142823377457814355644198634131241269072420846795803518434599027105693624415452605654346478206769987915657598264 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23528,
3.7239,
-0.41834
],
[
0.54445,
7.7603,
0.72995
],
[
4.08731,
4.32691,
2.82059
],
[
4.91589,
5.66345,
0.08354
],
[
0.28341,
-0.30607,
9.01512
],
[
0.07858,
9.01993,
5.80292
],
[
9.09235,
5.74497,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3974"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1448186151422975387788925 | 1448186151422975387788925824974161905975786269933847195285137975312362020827454335148731249640084950783366137676113423239173583149250423557306827418287596 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.405328 | [
[
-3.322008,
0.349092,
-1.759693
],
[
-3.459792,
1.321303,
2.816077
],
[
3.129875,
1.59056,
-0.054028
],
[
2.957788,
1.914269,
1.418085
],
[
-1.54667,
-2.543707,
3.635693
],
[
-1.022994,
1.032387,
-2.863349
],
[
0.80... | [] | null | null | null | null | null | null | 6.606526 | 2.803192 | null | CO_6637443867826397027320345 | 6637443867826397027320345657523548139488745591874677564780510116816643881339654859272557553338870752311428858392173436770218044968787176083161646561108456 | 12631585128014881542346452693408723159405916484344478450012911467362638918850510138654774264452286734025913980238654388200425917090855710466877769417313360 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98284,
2.93582,
0.18485
],
[
0.89025,
7.07002,
0.90813
],
[
3.62133,
3.75443,
3.04637
],
[
4.61474,
5.16635,
0.61809
],
[
-0.20399,
9.02912,
9.27375
],
[
-0.08522,
8.54437,
6.31988
],
[
8.88098,
5.08571,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1732"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1448273220356963531594847 | 1448273220356963531594847862276467377419668945274367341013402055165546596549329080527428008572136422217952217378858669108979052226640829609772363927210357 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.722207 | [
[
-0.222087,
-0.090529,
-0.594133
],
[
1.233686,
3.443728,
1.495666
],
[
-0.127945,
-2.50965,
0.144887
],
[
0.356277,
-2.915949,
-0.986519
],
[
-2.604591,
-1.242261,
1.089259
],
[
-0.193974,
6.508299,
1.949316
],
[
2... | [] | null | null | null | null | null | null | 6.796721 | 2.924625 | null | CO_9719821591391803600278911 | 9719821591391803600278911321004998925360735200414966428148086073376603532603981643794092242322521582386565024305311236464580096435738133691766684249022774 | 11960189776887035617040154908715947498574503978004449841475144299518715249203711487303765330645617606016750998920993128181694852509218472593441623741809964 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31809,
3.16769,
-0.28528
],
[
0.63383,
7.31916,
1.17036
],
[
4.31888,
4.05339,
2.88628
],
[
4.97282,
5.31697,
0.17638
],
[
0.24259,
9.12397,
9.058
],
[
0.15797,
8.51369,
6.1527
],
[
9.11368,
5.42652,
-0.4... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1805"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1445675561009088222117745 | 1445675561009088222117745701154905036872278084796526942765991479410502842580411433043778816661303646602584694507327326837077921539885562563694168893107332 | 2025-04-16T18:14:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.802999 | [
[
0.043261,
-2.124099,
0.664415
],
[
-1.52428,
-0.612345,
-1.433435
],
[
-2.428361,
-2.62789,
1.468445
],
[
-3.651447,
1.90151,
2.803164
],
[
0.976517,
2.763492,
-0.673549
],
[
1.227328,
-0.686082,
2.534699
],
[
-2.4... | [] | null | null | null | null | null | null | 6.63097 | 2.600228 | null | CO_4357432258471048881811031 | 4357432258471048881811031788798199886157764262051436755776779613043459555163449637376455520497574977438443630601565078689713841715908361227464237625400449 | 3897232841221058156639159486893674058229814076697799304975095854111931486456577919991392795493484734093455686125935992097341716600681075420980076342781646 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13073,
3.41599,
-0.1007
],
[
0.87383,
7.30954,
1.03693
],
[
3.88725,
4.26021,
3.01608
],
[
4.95702,
5.57616,
0.53603
],
[
-0.33589,
8.97658,
9.04188
],
[
9.64613,
8.75821,
5.6655
],
[
9.08789,
5.46159,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3415"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1450322972458428350937907 | 1450322972458428350937907847575869113929888118610610760613464505731398801439953521076555299996863040085396641529057542623178733021945980169003121119767712 | 2025-04-16T18:31:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.992679 | [
[
-0.997901,
-1.09452,
1.76151
],
[
-1.608986,
-4.16335,
1.826481
],
[
-2.220053,
2.726654,
2.712756
],
[
-0.727367,
3.259554,
-3.463408
],
[
2.849374,
-3.676695,
0.003539
],
[
-2.175996,
3.471416,
1.011389
],
[
2.90... | [] | null | null | null | null | null | null | 8.284562 | 3.147207 | null | CO_1290863076314826380392396 | 12908630763148263803923965854195634764585742427207416702528998927001812191722825638845015624748074577410585123286287969395380058717804489188410346004955327 | 1464559747787384221933506775620683269692160171081599168980331289781158824797390596380907217519595974875699228395702924277566664018886299646353385827463197 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8357,
3.23813,
-0.26967
],
[
0.60412,
7.30026,
1.22567
],
[
3.83906,
3.79001,
2.88191
],
[
4.66032,
5.28922,
0.68872
],
[
-0.16255,
9.14543,
9.18939
],
[
0.25354,
8.50925,
6.23676
],
[
8.60458,
5.50426,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2838"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1451093549827203841111915 | 145109354982720384111191570170729621920143683198266006213542166758971913135900001223537698169811532047665943488790494436832532042862299130400403218115405 | 2025-04-16T21:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.440153 | [
[
-2.387363,
-0.278465,
-2.109062
],
[
-0.622815,
0.159099,
-2.330839
],
[
-1.556595,
-2.095,
2.61448
],
[
0.922158,
0.825548,
-3.90152
],
[
0.372714,
-0.095214,
-0.026041
],
[
1.157531,
0.998207,
-0.907075
],
[
-4.2... | [] | null | null | null | null | null | null | 7.881986 | 3.096755 | null | CO_1340239154664060816458408 | 13402391546640608164584089526634490791206734129666175012521569698439928870626338322408654555572688878091200457168514556073853850173298993834529084774937597 | 7638998783676400340687978763780758142938635010332556722727669865037670763573658945862566577547317323674057971473724334331698253835668501621034124724883197 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32899,
2.83672,
8.89613
],
[
1.27634,
7.83506,
0.41542
],
[
4.5815,
4.05082,
2.49583
],
[
5.54391,
5.44634,
0.025
],
[
0.83501,
-0.295,
8.45521
],
[
0.05735,
8.8647,
5.3328
],
[
9.33306,
5.24684,
8.51644
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1307"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1452267299739590595179146 | 1452267299739590595179146738211525827891167537691861774582194943283777095626726449399546334512118875674236769440612172369601310799551837291529848997181795 | 2025-04-16T16:57:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.85902 | [
[
-3.31807,
-4.30959,
-0.229131
],
[
-0.573465,
6.669838,
2.411293
],
[
0.412189,
-0.127583,
-2.463866
],
[
-0.23265,
0.312361,
1.642963
],
[
2.144358,
-1.147498,
-0.51871
],
[
4.486383,
7.537858,
7.263433
],
[
2.250... | [] | null | null | null | null | null | null | 11.388784 | 2.968541 | null | CO_1585539287465124827388153 | 15855392874651248273881537096218936323391540704535301684856353810589413012035340593053940720260618894338394360503846096369686615741174792324531715127572 | 7054377225029389597147553783169982735050204438145965004698972714414703858667203562016042564309968867800610583592291248693144460512399431917724524302263261 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.59975,
2.88467,
9.39281
],
[
0.2903,
7.32345,
1.19356
],
[
3.93088,
4.06228,
2.73004
],
[
4.81543,
5.69395,
-0.02816
],
[
9.47802,
-0.28581,
9.22641
],
[
9.62041,
8.85847,
5.63301
],
[
8.40976,
5.68353,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7685"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8034735773260256910227875 | 8034735773260256910227875173585894399145426729698729887858373567345343172514896030048466602333192803945904455503727515168496460858584550962863954490730173 | 2025-04-16T18:04:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.006147 | [
[
0.358223,
-0.286144,
-0.29752
],
[
2.040351,
-0.771828,
-0.702176
],
[
0.099199,
-5.967077,
2.363902
],
[
-3.660794,
-0.88109,
2.07666
],
[
1.071688,
0.589759,
3.029715
],
[
2.777329,
0.095751,
-1.516211
],
[
0.522... | [] | null | null | null | null | null | null | 8.224206 | 3.110833 | null | CO_1021869080942272872868916 | 10218690809422728728689163223924575402471560014880738415641915416153445279727157133971712992210840229395116689476958955167715728502654931520953240280691215 | 6718362641348172910645260650273527494234215249638322357693272398564137446426475256417046602842526003469477837866850710254570256012932938206851375302802072 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92683,
3.14619,
8.92001
],
[
0.80662,
8.20268,
0.18986
],
[
4.0674,
4.795,
2.52658
],
[
5.22391,
5.88326,
-0.22645
],
[
-0.10574,
0.2721,
8.616
],
[
-0.0334,
9.17309,
5.25411
],
[
8.75481,
5.41615,
8.4888... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5595"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8031795309435829833447974 | 8031795309435829833447974921465024969708763625152873947947504358660128775976133031079945715919957486499872173912232921128952166532330380101126499730837860 | 2025-04-16T19:03:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.993048 | [
[
2.471596,
3.956728,
-4.086921
],
[
0.809472,
-0.381281,
1.737208
],
[
2.032911,
3.071341,
-0.893171
],
[
-2.92125,
0.046126,
-0.704119
],
[
-2.562052,
1.018016,
2.48449
],
[
-1.736295,
-1.441096,
-3.169886
],
[
-2.... | [] | null | null | null | null | null | null | 6.734335 | 2.583392 | null | CO_2615196045852498850694134 | 2615196045852498850694134482151277512291535481458683839018360893145482277433879776595213529647086399703523992956751444663771530547655963062063045741984160 | 9530510834086611710296581734088479895483825080110349636436149920531364956432184263967300344208932299379966020023248205250545814053958757963503797352341384 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50546,
3.44648,
-0.26394
],
[
1.00234,
7.75378,
0.67017
],
[
4.03417,
3.91023,
2.70599
],
[
5.26385,
5.53188,
0.21759
],
[
0.29425,
-0.40379,
9.03158
],
[
0.12289,
8.86078,
5.66697
],
[
8.92783,
5.25692,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_593"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8031675605257266864892423 | 8031675605257266864892423518906947916084363246296936586973963774046782370429767128006255589041920439560172695801592422230404262572977872329129336892353670 | 2025-04-16T17:57:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.042774 | [
[
0.810431,
0.057695,
3.62058
],
[
3.120042,
-2.778938,
-2.132445
],
[
-0.838734,
-0.226486,
2.06487
],
[
0.983407,
-1.931032,
3.177956
],
[
-1.142531,
2.632914,
-3.070019
],
[
0.639847,
0.598507,
2.065126
],
[
1.602... | [] | null | null | null | null | null | null | 7.515011 | 2.973182 | null | CO_7777141739665159655496071 | 7777141739665159655496071236357187835321347488214798457533125485539734102862250101603216212139232874116918295903768205879956097127002203910757172991027687 | 3216428340148879289102793117168229331947820104597781258562680865286440582257551865251936835987203624907330755959416010697338921278984704876464966388656410 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64893,
3.01404,
-0.27545
],
[
0.21165,
7.15315,
1.39098
],
[
3.85495,
3.65031,
2.67741
],
[
4.33861,
5.13853,
0.02496
],
[
0.14127,
9.38973,
-0.47311
],
[
-0.0649,
8.67266,
6.35482
],
[
8.60355,
5.22719,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1641"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8046035753497059106911374 | 8046035753497059106911374415009186322130691427431136676720684359711023397698864877288929905098632915777246394473689687691595230805619364294563010642646259 | 2025-04-16T17:58:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.365693 | [
[
-1.024138,
1.521673,
0.362672
],
[
2.25467,
5.397308,
-4.232487
],
[
1.726695,
-0.121302,
1.614369
],
[
0.39467,
-0.863045,
2.162076
],
[
-2.89378,
4.259043,
1.092546
],
[
1.313343,
2.337097,
1.591687
],
[
-1.31084... | [] | null | null | null | null | null | null | 7.394778 | 3.18916 | null | CO_6839736042081655993265985 | 6839736042081655993265985865259329495268859267525137118899832103086989077288119980927378020317353939099369240235594046983243965256833000750633168030654558 | 3156697850836084220843975138704424562545103648765772168266071029471559853965544092641596272978470846868779476013569399007770133515828738560156141978847518 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89522,
3.06602,
-0.34533
],
[
-0.11575,
7.50028,
1.37039
],
[
3.77869,
4.00757,
2.73984
],
[
4.47248,
5.37173,
-0.05657
],
[
9.55784,
9.05683,
8.83495
],
[
-0.29819,
9.22392,
6.31297
],
[
8.39925,
5.38292,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3540"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8041304796922446533477431 | 8041304796922446533477431085536506928217042544674617082652610775699658094323311807276447907933941296410863116004925495927103016166877575107842587381148412 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.803842 | [
[
1.039443,
0.086961,
0.364334
],
[
1.705443,
0.777042,
-1.677689
],
[
-1.942633,
-6.680019,
4.532584
],
[
-4.417566,
3.035243,
3.799079
],
[
4.097395,
-4.715152,
0.311164
],
[
-1.330153,
-3.853731,
-0.149479
],
[
1.... | [] | null | null | null | null | null | null | 8.385433 | 3.082547 | null | CO_1232247820434011852286028 | 12322478204340118522860282265678047079403727849155578342076776632141094312445322402783101822912749081761422118701690077180849224332045918958029985917167566 | 7680128376426031290422490756521692196169755316840540814606754858207112559796662561029194986590819009533969695752193617212543677708717390161864587827226517 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11314,
3.40198,
-0.25101
],
[
0.78083,
7.39513,
0.91276
],
[
4.18362,
4.27181,
2.77909
],
[
5.04296,
5.7138,
0.28564
],
[
-0.26156,
9.1786,
8.64264
],
[
-0.02031,
8.91384,
5.94883
],
[
9.08686,
5.45099,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3386"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8041002253641027040355702 | 804100225364102704035570268077337532534581704182027448491156090878415038513050816873261287165249128200605820848719280875902045521874824030149489786024600 | 2025-04-16T20:14:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.141024 | [
[
-1.031746,
-2.129418,
6.21783
],
[
0.017006,
-2.090872,
1.541576
],
[
1.601236,
-0.028278,
-2.296711
],
[
-5.314315,
1.518701,
3.725547
],
[
-0.561957,
1.204387,
0.064072
],
[
2.116274,
0.165679,
-5.296086
],
[
5.1... | [] | null | null | null | null | null | null | 6.665441 | 2.867721 | null | CO_1978119815167769178885814 | 197811981516776917888581435764424390749816369874337299283250740899008957133408120563731944516687087632462407997479450509575271810519763995970011748064698 | 7208861472255302356958002519711435606222539725115353386180932924413418946940819026931757027354656226647253358550504019742247757518170472265049344740395673 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73226,
2.56073,
9.14601
],
[
0.4836,
7.25871,
0.96872
],
[
3.91396,
3.90618,
2.78247
],
[
5.0508,
5.16078,
0.1105
],
[
9.53804,
8.73674,
8.56685
],
[
-0.285,
8.35727,
6.03319
],
[
8.71831,
4.57185,
9.1006... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8846"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8040480006312484961674484 | 8040480006312484961674484331657205534544817081315841227837348033554322778644582814305650609510105470355288888646857264183402594581453959106677605844334142 | 2025-04-16T16:02:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.487395 | [
[
-2.840595,
-1.646964,
-0.194115
],
[
1.04455,
2.21314,
2.987747
],
[
-3.4599,
1.602837,
-1.15642
],
[
-0.231957,
-1.697329,
0.540582
],
[
-1.271118,
-0.989856,
1.800009
],
[
-1.652373,
-1.662702,
-2.681429
],
[
-0.... | [] | null | null | null | null | null | null | 6.983585 | 2.947509 | null | CO_7406814808746410912907791 | 7406814808746410912907791319991510270965616937929648049810054961833647903404225095868748552812892215954733025264082958273251186467044412411638756893065950 | 8341836425253608872158606161258889892968379994473033273424251413344729918211717045241788867419083524540599986560393905934676081268648414869008732186422013 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.60338,
2.72617,
9.04393
],
[
0.61536,
7.17383,
0.28071
],
[
4.2191,
3.99724,
2.64559
],
[
5.05105,
5.48025,
-0.03363
],
[
0.00637,
9.20652,
8.13573
],
[
-0.20185,
8.79667,
5.42574
],
[
8.57032,
4.56938,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9958"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8036509944736293373864452 | 8036509944736293373864452128681948283407625410342139880005024648025053630398910335627914283616322753250282369696168367612247177061487034897670723847644975 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.594737 | [
[
-0.174703,
-3.110469,
-1.343396
],
[
0.100068,
3.498859,
4.372783
],
[
-0.004092,
0.0816,
1.327573
],
[
-2.411435,
1.374153,
0.677151
],
[
0.044835,
3.149724,
5.108118
],
[
0.528918,
1.347969,
1.659599
],
[
-0.0549... | [] | null | null | null | null | null | null | 10.778333 | 2.813868 | null | CO_5436278874559766403632777 | 5436278874559766403632777064584720782143540027205001185903989115603280101468254378783329324203727623080365145300101826221111424944236895068574332790406288 | 8911730980630678859310086708735645769575861166033542389787757884575312212764780691398929540684927697947714578888524591957417425669665713829426251632856628 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.71024,
3.34781,
0.05398
],
[
-0.03208,
7.61227,
0.88286
],
[
3.73888,
4.03717,
2.86162
],
[
4.62526,
5.52763,
0.34483
],
[
-0.30557,
-0.23206,
9.799
],
[
9.59076,
8.60933,
5.90251
],
[
8.51086,
5.3921,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3457"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8036724116611602953235356 | 8036724116611602953235356772546881751337460850798301997391167323055613776193370710856160017554640361381902887984858072758705164805956297609652744076778790 | 2025-04-16T17:12:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.574837 | [
[
0.662298,
-1.945284,
0.095624
],
[
-0.111957,
1.262668,
-5.283611
],
[
0.870887,
-2.010676,
0.707369
],
[
-0.306465,
-0.456681,
-0.22777
],
[
1.29345,
-2.159174,
2.827887
],
[
3.000089,
3.624675,
-1.03022
],
[
4.07... | [] | null | null | null | null | null | null | 6.018454 | 2.681829 | null | CO_9833649517200732132609667 | 9833649517200732132609667065189249464845485017998804228555307926023984084295288207070176631916773604294877098211762343150155842523837547759388963770697541 | 10111552377922423340625290479863558134880332839257676571178786069558439523838136217251503884036230808653999760735065984194648667037896717316988384474705039 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81297,
3.19479,
-0.14681
],
[
0.31958,
7.50283,
1.10688
],
[
3.99623,
4.22008,
2.97258
],
[
4.47021,
5.33028,
0.15537
],
[
9.44953,
-0.32615,
9.26308
],
[
-0.17891,
8.7692,
6.2401
],
[
8.55758,
5.35609,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4083"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8030972624729890500689312 | 8030972624729890500689312815630007204994978290403775764268938296057621738055248558441217526411486911537112163092022635455656790341243473796329430290652921 | 2025-04-16T20:29:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.397558 | [
[
0.457241,
0.529461,
-0.445764
],
[
-0.526232,
1.780891,
-1.907261
],
[
3.181285,
-1.999599,
-1.349454
],
[
-1.824151,
0.494214,
2.234871
],
[
-3.009409,
-3.712035,
-0.437543
],
[
-0.205688,
1.845984,
0.719102
],
[
... | [] | null | null | null | null | null | null | 6.061967 | 3.074421 | null | CO_8303454047860862631138283 | 8303454047860862631138283554855838966038023774438461351216985501604376802659459087346416511089666865217496379663344001742005274352593939139677501827487207 | 1117527740817504317730453161405420651570241099561647462109177864976358092723275266269864309036711371794293384165848068954329447429861348200590056818929777 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51879,
2.71147,
9.36884
],
[
0.73023,
7.33001,
0.69808
],
[
3.84798,
4.17574,
2.7979
],
[
4.94714,
5.40853,
-0.00953
],
[
0.04061,
9.1881,
8.68621
],
[
-0.02633,
8.73446,
5.81323
],
[
8.34342,
5.07145,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9661"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8039670864618885831974715 | 8039670864618885831974715337493583101450761880351398827385598471099643294353667446633159862761981468206607999892171297514745007721921616051400746684965353 | 2025-04-16T19:05:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.519296 | [
[
1.955612,
-4.875256,
-0.96597
],
[
1.124528,
-2.928321,
4.504444
],
[
-3.332754,
0.511799,
4.285618
],
[
-0.879827,
2.590668,
1.52676
],
[
-0.712849,
2.238698,
-1.380038
],
[
1.168042,
-2.637835,
-1.885908
],
[
1.8... | [] | null | null | null | null | null | null | 6.655643 | 3.011024 | null | CO_1943665163673457625053605 | 1943665163673457625053605820201163983579719726387483451546788874183970854903906736578313264441460965944673535951303526159232746294222329989374820856016978 | 11620864625108792334155965721658269762253429350152411492891981992117173287075537928303302426089472989745453884819133171227782310596488154131407504087218589 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15306,
3.29948,
9.23722
],
[
1.4056,
8.00308,
-0.46491
],
[
4.559,
4.44542,
2.39956
],
[
5.34911,
6.03141,
-0.09094
],
[
0.5707,
0.0984,
8.58174
],
[
0.49465,
9.24777,
5.18991
],
[
8.95267,
5.24279,
8.670... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1418"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8011843230688075783077993 | 8011843230688075783077993619763563840910924137298745250568761911442817771124696223550256755771975430205629274015833921636346182004938011226843965406266882 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.062412 | [
[
-2.436096,
1.603033,
5.525623
],
[
0.693564,
1.35125,
2.95274
],
[
-1.677308,
-1.88937,
3.908646
],
[
-0.438169,
-1.447795,
-0.043949
],
[
4.333051,
0.053421,
-1.816794
],
[
-1.545481,
-0.918127,
-1.350883
],
[
1.0... | [] | null | null | null | null | null | null | 6.87111 | 2.965744 | null | CO_5540386019522959881735944 | 5540386019522959881735944147482842102411406795944122167055244276206723304355491456687248977783892608576637066852641559692413601999439701062217222466986895 | 10018761871768828495563362784177447012922428308220506461818387467401007431572512864662580228242427712042423880410808532301929643160459305732458541955927413 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01917,
2.99556,
9.1658
],
[
0.66338,
7.91159,
0.32662
],
[
4.4741,
4.25099,
2.41827
],
[
5.17549,
5.61844,
-0.14716
],
[
-0.15129,
-0.0124,
9.0082
],
[
0.03833,
9.19291,
5.62669
],
[
8.57511,
5.35354,
8.6... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9170"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8021595414649544735749374 | 8021595414649544735749374995010574419670450006463478217859086146594601294200042804394002826464135401143380436528927483254966312357614300096960974495194277 | 2025-04-16T19:03:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.070494 | [
[
-0.954506,
-0.881947,
2.628535
],
[
1.784531,
3.846629,
0.879371
],
[
1.612651,
0.095092,
0.232487
],
[
-0.172685,
-1.325827,
2.130822
],
[
-0.972462,
-1.898713,
1.822837
],
[
-1.304907,
-2.49915,
-0.618777
],
[
-1... | [] | null | null | null | null | null | null | 7.291748 | 3.154663 | null | CO_3665029297356021208506769 | 3665029297356021208506769810864620365423918725178345973087911739597014680558200713948837508444676204402308171729639686781981553411563365997038481755711742 | 6886750317845684616854094532169322957876928024041339036147177248788199435406048802242361006991823983123444243222510795826783723791499058775355548382165687 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07079,
3.17769,
9.10115
],
[
0.93126,
7.68965,
0.47522
],
[
4.51037,
4.15911,
2.70623
],
[
5.20113,
5.85477,
0.03586
],
[
0.14223,
-0.10705,
8.87865
],
[
0.21914,
8.88467,
5.69628
],
[
8.91285,
5.18235,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3905"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8021389488846437993789368 | 8021389488846437993789368689862554607760524750839297098276261113557591077285360954548156742120812888098322428301550349561024552779341444375743436358210518 | 2025-04-16T15:44:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.250033 | [
[
-5.37415,
-1.9349,
-3.115288
],
[
1.830753,
-0.256512,
-2.245152
],
[
-2.237223,
-0.640593,
1.366368
],
[
-1.306335,
2.093951,
-3.331064
],
[
0.650411,
-1.024242,
-1.077914
],
[
2.071081,
-0.967327,
0.194083
],
[
1... | [] | null | null | null | null | null | null | 9.415531 | 2.803082 | null | CO_9215750568136833168366416 | 9215750568136833168366416126733296756155279831357483825301018678694127854968095487272687293575823415925529536261114068766533805864038519422495730040120387 | 8827890253356956605790360956363956244109014688255384145733328081124516270508526297444190701622197128715857269697489069843104917739416171383056442279126342 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50888,
3.61771,
-0.33227
],
[
0.67652,
7.88214,
0.79529
],
[
4.33997,
4.38723,
2.78547
],
[
5.07641,
5.82095,
0.22475
],
[
0.12259,
0.04991,
9.26581
],
[
-0.2195,
8.94617,
5.8476
],
[
8.69793,
5.44811,
9.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1520"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8021948879573280534698838 | 8021948879573280534698838804939391982234936737672508495011650167866676100652645529052631811641125712615307669037445100541907605303678387921034258707028999 | 2025-04-16T21:43:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.98791 | [
[
1.330264,
2.748957,
-2.72281
],
[
2.766587,
-3.593375,
1.957659
],
[
1.430412,
-1.562563,
-2.711818
],
[
2.130407,
0.031069,
0.009034
],
[
-1.332908,
2.470298,
-4.242201
],
[
-3.556087,
-2.988896,
1.580563
],
[
4.0... | [] | null | null | null | null | null | null | 8.787588 | 3.193148 | null | CO_7421416790291564419634065 | 7421416790291564419634065885568473464414837554754423742879473567244725150502072261710773445325185377136269453455257229055514084686320833487167393339574400 | 6497867790344563447423970299915936070923237193679815590656051546973515644446260413992125725142867615022859447586793075460143344341764982625847859996868152 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.752,
3.35298,
9.19139
],
[
0.83928,
7.96799,
0.2312
],
[
4.24177,
4.6189,
2.65783
],
[
4.93984,
6.15997,
0.01472
],
[
0.35448,
-0.0442,
9.00015
],
[
0.35897,
9.02802,
5.40926
],
[
8.72354,
5.50728,
8.5645... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8593"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8026206913082013202108225 | 8026206913082013202108225065844914823751895268930349110476334505755590147135553727118329140600405782759422826964809039384336942711289293325066234178338028 | 2025-04-16T17:48:04 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.216829 | [
[
-1.074889,
2.749461,
-2.625433
],
[
-0.188031,
0.037382,
-0.24871
],
[
2.010311,
2.69059,
1.453872
],
[
-1.279286,
1.016548,
-3.933023
],
[
1.351592,
2.61599,
-0.582867
],
[
0.710337,
-1.71844,
1.714418
],
[
3.1905... | [] | null | null | null | null | null | null | 6.948696 | 2.735794 | null | CO_7833142378399967168806535 | 7833142378399967168806535630899869359417448332031252353663303402079334721723996386323655908017338730072114725700413533190784780773453416155148425322257860 | 6089074284570976901848645442793782555769520908941630379272278282182955771784651247811794898736750961663952302973449513268455674635386540666993586989414169 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85329,
3.24992,
-0.19346
],
[
0.56562,
7.24777,
1.17273
],
[
3.74211,
3.69809,
2.89819
],
[
4.61442,
5.35397,
0.6367
],
[
-0.14616,
9.06775,
9.19102
],
[
0.09361,
8.59647,
6.21734
],
[
8.59302,
5.52056,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2843"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8017528725132360963373127 | 8017528725132360963373127348462864535332866250631349084911475137259449930215997964341064415680431918967691229595478983031700497288806073063274021573354026 | 2025-04-16T18:01:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.883615 | [
[
-1.428501,
1.015364,
4.998614
],
[
1.357669,
-0.355835,
3.207482
],
[
-2.44924,
-1.208886,
4.287679
],
[
-0.491875,
-0.990799,
0.264615
],
[
4.216303,
1.882311,
-2.686557
],
[
-0.359463,
-0.896433,
-2.01936
],
[
1.... | [] | null | null | null | null | null | null | 8.002226 | 2.979956 | null | CO_2694368013805895529850993 | 2694368013805895529850993828252275925761721900262952760411484505763877978817657485714494770111568451153444500143725252902665473036537124317290448144319459 | 8795876495951688354716975116500869789043551066384943817373945331027190987032642114834536841428728612720202080328860542776995242670548071984652951481220043 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01897,
3.0156,
9.16315
],
[
0.65882,
7.92971,
0.3297
],
[
4.49214,
4.24661,
2.41609
],
[
5.1878,
5.62317,
-0.15787
],
[
-0.15049,
-0.04258,
9.02736
],
[
0.01982,
9.19961,
5.65156
],
[
8.57859,
5.38071,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9169"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8027662382861345290533677 | 8027662382861345290533677455854744567119613479488366398571065312110495850998241563121928322395024955325103978977776136032299174701121628072625954287453299 | 2025-04-16T21:21:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.638644 | [
[
2.469983,
0.885668,
-2.440535
],
[
0.865098,
0.518073,
0.188834
],
[
2.288552,
-1.548412,
3.822416
],
[
0.886078,
4.980482,
-4.231415
],
[
2.69238,
1.330263,
1.793677
],
[
2.312722,
2.944492,
1.879877
],
[
-4.34825... | [] | null | null | null | null | null | null | 6.91609 | 3.137092 | null | CO_3097831830138307838029438 | 3097831830138307838029438571023516617342285008467069549104212905445367122339914296004350230497379318451847361033390328717072369265056063802628881959296080 | 1937451924092819949589545221868655481770499691894391669606325317984833023855364841355119825306520303915629510951506267527733957137877735000878442685511645 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83683,
2.63752,
-0.21319
],
[
0.51866,
7.0543,
0.89507
],
[
3.78877,
3.69204,
2.71843
],
[
4.76696,
5.01223,
0.23798
],
[
0.03472,
8.85512,
8.88675
],
[
0.03251,
8.57227,
6.01288
],
[
8.96394,
4.95052,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8963"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8032940028997969137239218 | 8032940028997969137239218441158200656700150797351594737009427056403698145546455746787835613943711538858250667365693705623596719069915305789779468890755323 | 2025-04-16T18:47:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.358065 | [
[
1.472142,
2.139258,
-3.084978
],
[
-0.792073,
0.805176,
1.887353
],
[
-2.200412,
-3.315401,
-0.795368
],
[
-1.770359,
4.328389,
-4.743902
],
[
0.509446,
0.004302,
2.422924
],
[
-0.099368,
-0.574723,
-1.569569
],
[
... | [] | null | null | null | null | null | null | 10.26306 | 2.786172 | null | CO_1590204617627410005403345 | 1590204617627410005403345867301208796537381253238181874792545981297753161716102584539946353394544064843767018645740534020441999910979027886253423409373034 | 5668197636455627785519144346418491749246527523900226920317327596203665960881831240398948047864918691815892624085672389170229222886812641961834354600154890 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.45718,
2.58507,
9.36972
],
[
0.4529,
7.30296,
0.98605
],
[
3.90709,
3.9034,
2.86966
],
[
4.75088,
5.18891,
0.25706
],
[
-0.22868,
9.02712,
8.91527
],
[
9.60993,
8.51554,
5.74114
],
[
8.72527,
5.30028,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5975"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8043032587245103064589953 | 8043032587245103064589953381332582150604669521854014225512154428024269463352908830304742866142961024953599754408923284059562283471145085359778096774431998 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.072966 | [
[
-1.876859,
-1.090205,
0.940408
],
[
0.321463,
0.662736,
2.495525
],
[
-2.903981,
3.275629,
3.686426
],
[
0.526132,
-3.403317,
0.098262
],
[
-0.985298,
-0.1663,
-0.990297
],
[
-0.318957,
0.921792,
-3.968601
],
[
-1.... | [] | null | null | null | null | null | null | 7.084512 | 2.845739 | null | CO_1316970502365659936451839 | 13169705023656599364518399676733195046140204998025592387943383806295179288272189782087879522019280188320783302135078532557336143788726535159946664113788151 | 7403478826011099752788271667717824579398986052270898219982997789104749038588851785414236640094858913916981680871642743282425310374709441230389275154392988 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91585,
2.63935,
9.4024
],
[
1.06789,
7.43877,
0.73833
],
[
4.24457,
3.86199,
2.55558
],
[
5.06148,
5.51046,
0.23595
],
[
0.52269,
9.07704,
8.47397
],
[
0.01778,
8.57275,
5.81983
],
[
8.92623,
4.79099,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4873"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8052869922095334113352754 | 8052869922095334113352754433247371816617301367574528615060221935557921834341728540611097013458400064645844142217824615365319212465144264394813613160312457 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.412823 | [
[
-2.827299,
0.044716,
0.787073
],
[
-2.495806,
-0.032426,
1.380493
],
[
1.255925,
2.692811,
0.191868
],
[
-3.233822,
2.148272,
0.685357
],
[
1.564449,
-1.915391,
2.460976
],
[
1.309704,
0.557822,
0.749266
],
[
-1.87... | [] | null | null | null | null | null | null | 5.933993 | 2.745763 | null | CO_7438111269179190172234381 | 7438111269179190172234381850938365418637042985362880842525594897656793792949024066848189046042251978802824812783255017627700885427467685138040555254279789 | 8413092935643930336369853242960856795196498281864748805292898436937768129623973063735270191386667591524485327391577689470069399404330482195661334835396697 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43893,
3.33012,
9.33438
],
[
1.27926,
8.20727,
0.30829
],
[
4.30313,
4.58967,
2.6028
],
[
5.65207,
6.1671,
0.31865
],
[
-0.04833,
0.17693,
8.91312
],
[
0.04923,
-0.29552,
5.9841
],
[
9.20466,
5.6682,
8.69... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8671"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8058368812004169957798396 | 805836881200416995779839630046423026287145209013739628457073103756988009338367101315015883101421070873227432544414266068239927305459003325501630759776941 | 2025-04-16T16:29:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.9965 | [
[
0.096711,
0.005391,
-2.366071
],
[
-1.953697,
2.207201,
-0.539491
],
[
0.649249,
-1.847206,
4.253553
],
[
-2.158041,
1.397217,
1.004453
],
[
-1.328634,
2.603375,
-1.001095
],
[
-3.317455,
1.777123,
0.679442
],
[
0.... | [] | null | null | null | null | null | null | 7.031896 | 2.784643 | null | CO_1290030105876421252062969 | 12900301058764212520629692095005268604267403373005513191624621684712207162983541353475554494161465905918295057385822266670944563827314692566340345637751712 | 11120217281106045924731339103843750743468523042795405400701325074821769383710366530091283418809728500858120864127278420023327214896243418230393157102288038 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.90308,
3.4747,
-0.39367
],
[
1.49653,
7.54603,
0.56104
],
[
4.72922,
4.35444,
2.85787
],
[
5.69306,
5.58069,
0.2487
],
[
0.41412,
9.20713,
8.70365
],
[
0.47223,
8.71315,
5.88719
],
[
9.08614,
5.33882,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6921"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1464778682438185560500879 | 1464778682438185560500879272794573565039522013634024023213137474718511712314207066183118478990946804813943071579476841891126942862941784282651928926499111 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.287387 | [
[
-1.724961,
-1.980449,
3.123433
],
[
-0.410343,
0.931596,
-0.427296
],
[
1.144464,
-4.040162,
-0.133715
],
[
-1.992389,
0.16106,
0.196726
],
[
4.524879,
0.417822,
-0.789405
],
[
-0.724367,
2.47569,
2.381101
],
[
-0.... | [] | null | null | null | null | null | null | 6.500933 | 2.705834 | null | CO_1063358432987729418289648 | 10633584329877294182896484275566425540705022038983366161838582044530657084968406658853614143245289797088561413331730127424698402408029779514269105961244774 | 6239090013509491596067626555044445890162716265039258283456241787487351351204243468827942202817665519441116829115438347412250536745257212775382731183266092 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92697,
3.12047,
9.36402
],
[
0.60714,
7.78483,
0.82887
],
[
4.19899,
4.38794,
2.80931
],
[
5.17269,
5.88269,
0.15579
],
[
-0.2443,
-0.20053,
9.38352
],
[
0.03316,
8.69637,
5.86719
],
[
8.55808,
5.18762,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1536"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1464148071956270874537570 | 1464148071956270874537570216183811045927585845426052519215907127779407345794584953543872584603574944794822885398512907708717804931950587758926267701512199 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.833529 | [
[
0.470034,
2.433422,
-2.465049
],
[
3.396956,
4.492239,
3.131312
],
[
-0.781355,
-0.709842,
-2.002129
],
[
-0.617432,
0.870325,
-2.355543
],
[
-0.631947,
0.181862,
-1.189372
],
[
2.810106,
1.22608,
0.210652
],
[
0.9... | [] | null | null | null | null | null | null | 8.033705 | 3.036009 | null | CO_8717531040145181961669278 | 8717531040145181961669278559745952767480129158582392553748342682420479289691834260645255745165647796713266593287834845885137020848799193367930132841491808 | 13319599715653645619481567652028386373921469151441642817567954128861852289335863557941512548690142854731655914521839618962737210234332129414681731030918666 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38049,
2.67288,
-0.11886
],
[
0.83859,
7.08896,
0.48346
],
[
4.28527,
3.79102,
2.87331
],
[
5.16809,
5.08212,
0.18852
],
[
-0.14105,
9.0963,
8.94375
],
[
-0.05676,
8.52668,
5.93813
],
[
8.66223,
4.4743,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7833"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1468738414389937858281845 | 1468738414389937858281845136636667059326639556597119048280280921672306507529021485320710821883014695535744522958481626599812206569859896410764518619321833 | 2025-04-16T16:10:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.365631 | [
[
2.517032,
2.767714,
-0.704321
],
[
0.077912,
-1.326779,
-0.81422
],
[
-2.252955,
-0.732982,
-1.6501
],
[
1.132191,
-0.231996,
1.359152
],
[
2.417158,
0.569432,
3.419816
],
[
-1.110503,
3.627599,
0.49734
],
[
0.2648... | [] | null | null | null | null | null | null | 6.05317 | 3.2539 | null | CO_1971278183928617818946723 | 1971278183928617818946723104379881105883544441786041687013653303138769038132250005127498060964285331470850472569237467490716207219448305548634777033644394 | 9770639500394458482327520971074336082184092391800389439160451221767133030249286899495250682541780607791182809523595068140148631085729862255727728507945360 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19234,
3.94383,
-0.06634
],
[
0.8375,
7.8889,
1.44829
],
[
4.12608,
4.33216,
3.0804
],
[
5.01256,
6.1052,
0.64847
],
[
0.26279,
-0.3204,
9.58102
],
[
0.29117,
8.77051,
6.22956
],
[
8.9446,
5.33469,
9.2296... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9085"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1460432206290567429383405 | 1460432206290567429383405568147210838839938920260815482421746940155100149031355426167736542249542494881606076616275758286340933685858309539417830071613823 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.020057 | [
[
-0.296202,
2.379806,
-1.268857
],
[
0.780723,
1.896499,
1.164955
],
[
-5.578558,
0.908047,
-4.651548
],
[
-0.921531,
-1.281312,
1.83269
],
[
3.364513,
-0.313001,
3.401033
],
[
0.377052,
-0.245958,
-0.061101
],
[
1.... | [] | null | null | null | null | null | null | 8.22809 | 3.104143 | null | CO_5112907485039360945372298 | 5112907485039360945372298740438962863820971051924139564846837213996692250908475431011481164606338402762560417072416947114237391443264658222356764472155666 | 2232521303897149883728494261041843564023264816484432430866141686133350957292311760388234462855762682020309363857365126485905271017184818638482320702929755 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77397,
2.55114,
-0.30247
],
[
0.4895,
7.0108,
1.08405
],
[
3.94314,
3.72184,
3.053
],
[
4.58242,
4.87263,
0.26757
],
[
-0.17679,
8.90446,
9.05437
],
[
-0.14502,
8.75681,
5.99136
],
[
8.76249,
4.867,
-0.21... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5271"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1460533748807843776550789 | 1460533748807843776550789834495538449737421492744354765443338071366071716755809604097144993292538629444580699854318476997161314097962539904061086243966662 | 2025-04-16T16:32:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.815793 | [
[
-0.325157,
-0.723552,
-2.776871
],
[
2.153112,
0.734139,
0.471602
],
[
-3.276871,
-1.958199,
2.958821
],
[
-2.22241,
-1.983363,
-5.691518
],
[
1.862596,
2.318007,
1.089687
],
[
0.056055,
-0.77956,
-1.65205
],
[
0.5... | [] | null | null | null | null | null | null | 8.79726 | 3.079591 | null | CO_1074693397231828185271592 | 10746933972318281852715924708818571601736245598690088105012199315382150026105280020786667736823916297726086174311286830476950659633564284528745818190587932 | 981626478560212231131564326104574922786646073457500013451529871440328388609070611997667505664529683457931363156409895028397037441954530483598477564169154 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31514,
3.02944,
-0.04418
],
[
0.84858,
7.2832,
1.15424
],
[
4.26587,
3.75809,
2.84461
],
[
5.06449,
5.27094,
0.45349
],
[
0.16829,
9.10238,
9.10313
],
[
-0.14131,
8.76578,
6.38081
],
[
9.0534,
5.28146,
0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8322"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1458609335619402235620269 | 1458609335619402235620269703329306566549328022709459920962533778746014319241668566350091767446147986257556004997433880223987213813308243323756532901519977 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.031419 | [
[
-1.393311,
-4.272017,
-0.876605
],
[
0.777459,
-1.573375,
1.364813
],
[
0.108865,
-1.992875,
-7.337284
],
[
-3.102284,
1.834558,
2.737823
],
[
2.250175,
0.043716,
-1.041169
],
[
2.402459,
0.936474,
0.048671
],
[
-2... | [] | null | null | null | null | null | null | 7.60389 | 2.907101 | null | CO_1119567680644746306841322 | 1119567680644746306841322776544588185421619501761961281335941885206063256754639114050032265645733649638721524711379818927944207621102586531035619888153204 | 7566117419030922174033259653453986472301625874897317285189392136546362682360536321792206522694065735318484715155786096467132247135092151890622163626410852 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5433,
3.40405,
-0.3375
],
[
1.00468,
7.52604,
0.74916
],
[
4.1795,
4.21408,
2.74099
],
[
5.35354,
5.44916,
-0.00602
],
[
0.06474,
-0.46757,
9.28325
],
[
-0.04229,
8.69039,
5.89984
],
[
8.77953,
5.06933,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3682"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1473418754575812068041830 | 147341875457581206804183078702316241879248538192028121366699758459765512435773274976987538515399452716393513553792891103387820318910171992153865192195243 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.32479 | [
[
0.281547,
-0.193243,
1.601619
],
[
0.597745,
-1.380815,
-3.876592
],
[
1.628164,
-1.750111,
2.08528
],
[
1.639555,
0.54748,
-3.487679
],
[
-2.868698,
-0.530118,
0.492003
],
[
2.786075,
-1.883542,
-2.087755
],
[
-3.... | [] | null | null | null | null | null | null | 6.706175 | 2.983944 | null | CO_1199930040222585343385321 | 11999300402225853433853219823396670130859247485957469094123909646907232383365214009465583725336235754859867572711494784192693575468095042820994463879643258 | 5283756908695727396464058235871060862463445152601819002512868283101187621472150638823403766724934352643817385702781592134102725315035671147553684629750023 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5514,
2.88228,
-0.39641
],
[
0.92121,
7.26823,
0.88025
],
[
4.44516,
3.77731,
2.65131
],
[
5.14481,
5.1835,
0.26002
],
[
0.36823,
9.03649,
8.68452
],
[
0.33966,
8.7175,
5.85695
],
[
9.49554,
5.08611,
-0.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7874"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1457345399222846142081180 | 1457345399222846142081180181810661381620757779010900989188625854157805780631279130765264495320198959114882497908283601310811133192837264015687796177990088 | 2025-04-16T18:07:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.705141 | [
[
-0.67001,
1.524279,
-0.31849
],
[
-1.20666,
-1.234131,
2.272532
],
[
-1.382333,
-1.625118,
0.462229
],
[
-1.958832,
1.108704,
-2.00679
],
[
3.483553,
-1.237902,
1.047599
],
[
1.552732,
1.725601,
-4.054336
],
[
0.74... | [] | null | null | null | null | null | null | 9.924831 | 3.099477 | null | CO_7782620243627158907490224 | 7782620243627158907490224340961320546190890288746156230694712784682644561530948434230885669133001741461143560565776846071402874266712423759983596833304777 | 6966972782179608672571089812169773084497895963110985896519723590344525636367411487898632513144212058866261804707818850225818872108610646967404609359657402 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92096,
3.80886,
-0.33051
],
[
0.83058,
7.99732,
0.68844
],
[
4.10638,
4.44484,
2.83042
],
[
4.82228,
5.89788,
0.15185
],
[
9.57618,
-0.20132,
8.73924
],
[
9.66603,
8.62026,
5.53812
],
[
8.69575,
6.14648,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8191"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |