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_3389439339932825375249597 | 3389439339932825375249597795602039281929273444468956002715231804948036263786179015119562710066592936916911537848886350995368271915587725506459591646722755 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.195278 | [
[
0.447124,
-2.667193,
0.612631
],
[
-1.330216,
-1.7677,
1.987389
],
[
-0.352008,
2.676136,
-2.906749
],
[
0.019157,
1.305628,
-1.04474
],
[
-0.342163,
0.847759,
-1.73306
],
[
1.329246,
-1.891416,
-0.129977
],
[
-2.9... | [] | null | null | null | null | null | null | 6.895933 | 2.642021 | null | CO_1177009561971815406416176 | 11770095619718154064161769240507100860033060850728693477097401475683292422443949460707114758489026720401052588207155083313683606273575999532795627987968345 | 12116349252683522743537367172579403697333001513876996529116996527798889909619327216878130296987900596693841790266653540972668663088735860673822821748137084 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18568,
2.88363,
8.81419
],
[
1.4856,
7.70202,
-0.05363
],
[
4.55167,
4.16155,
2.5282
],
[
5.54958,
5.59616,
-0.09006
],
[
0.58674,
-0.0948,
8.62572
],
[
0.44458,
9.02123,
5.11958
],
[
9.33106,
4.8819,
8.4... | [
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_150"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3392287574186188211734055 | 3392287574186188211734055315279640818967161741488164056976400037310441802981648976716552673701609208427343662124646451478868218836001856817031010859216080 | 2025-04-16T17:10:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.933281 | [
[
-2.778874,
0.012615,
0.238423
],
[
0.636809,
1.857092,
0.580035
],
[
-3.019747,
0.781689,
-2.348565
],
[
-0.286924,
-2.215377,
-1.912011
],
[
2.330004,
-1.298038,
1.608509
],
[
-1.742669,
2.469451,
-2.112322
],
[
-... | [] | null | null | null | null | null | null | 5.451769 | 2.655783 | null | CO_1237413083819659524921685 | 12374130838196595249216852515209661866738310425342192783189161733006910852300927669355522267937429148976625301045672697710582510929415521822428994721272120 | 3087722045031633742333838419556649035738858388969888645724428302826592045960697024228241023780296945378330098815513907234325617421987175850367068907358778 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10717,
2.76087,
0.05482
],
[
0.25273,
7.26618,
1.08193
],
[
4.10345,
3.5834,
3.19178
],
[
4.90657,
5.04338,
0.69929
],
[
9.41357,
8.97145,
8.80875
],
[
-0.12731,
8.60142,
6.35976
],
[
8.84906,
4.95961,
-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_1696"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3401642400025075229521753 | 3401642400025075229521753632902116617191445261671658693595118263962096821311468288424352326693556305276556028392149718297691388511797114550074423700293121 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.297628 | [
[
-2.272574,
-1.571292,
4.952176
],
[
-0.391638,
-2.676291,
-1.116522
],
[
2.192408,
-3.657202,
3.11555
],
[
0.219463,
0.099942,
6.760858
],
[
0.959278,
0.454655,
-0.147727
],
[
-2.844632,
-0.905391,
1.682991
],
[
-3... | [] | null | null | null | null | null | null | 7.891659 | 3.28191 | null | CO_7197640031882524344256111 | 7197640031882524344256111974511368634941197291489748840073511652296580619653256684031418471987412845378963770201889415558589641641314963828582342054758315 | 9107948877248200859159084052360910437029317728205914306949021057885898968167470728878130004521601098477967411615450021180669932665529786736902299062217756 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49622,
2.78891,
-0.17246
],
[
0.86828,
7.14149,
0.51164
],
[
4.34023,
3.79974,
2.85835
],
[
5.28288,
5.02269,
0.06682
],
[
-0.09441,
9.10953,
8.90197
],
[
0.09305,
8.512,
5.81201
],
[
8.73127,
4.4693,
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_7840"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3406217004440500763946079 | 340621700444050076394607914123752096416388613328303826513714635956033232769931108199226999519435626323348575205966458555357695249707650980759368880806907 | 2025-04-16T16:10:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.044234 | [
[
1.196475,
-5.366967,
-1.172676
],
[
-2.095755,
4.079691,
4.350454
],
[
-0.486673,
-0.287032,
0.711546
],
[
-1.645126,
-2.738452,
0.429584
],
[
1.051411,
-2.697155,
4.06538
],
[
2.528849,
-3.015144,
-1.279012
],
[
0... | [] | null | null | null | null | null | null | 8.359393 | 2.971998 | null | CO_1989168714904709536028961 | 1989168714904709536028961516856398509994066207442068884424305452645839341112425406333037643149297419474706554392553129916543926800260606275408226114705070 | 4844425757480987240524521881260834015857566337813019205773703320390229065840480727889732785908660529559404698526231603483256801445341751321748124677152944 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04971,
3.44484,
-0.18582
],
[
0.70069,
7.37697,
0.94589
],
[
3.81737,
4.30568,
3.00319
],
[
4.72456,
5.46281,
0.33884
],
[
-0.09731,
-0.27889,
9.87944
],
[
-0.24575,
9.1831,
6.3453
],
[
8.93728,
5.55313,
... | [
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_6470"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3407977005951273639928660 | 3407977005951273639928660495659467908082285071567580738247101365105042864698249938928527605821180122142193039049727595428737898317600787637316778557736151 | 2025-04-16T18:34:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.425152 | [
[
0.465253,
-1.482783,
0.040031
],
[
-2.02944,
-1.270528,
-4.589544
],
[
1.58535,
-1.541714,
0.273054
],
[
1.791752,
-1.789634,
0.359648
],
[
2.497514,
-0.209067,
2.432445
],
[
3.255666,
2.252669,
3.882518
],
[
-1.67... | [] | null | null | null | null | null | null | 6.373958 | 2.91247 | null | CO_2944147857233471766501428 | 2944147857233471766501428764554186908735999469837310078094952770838290807149050222536204379821612933392342781366927198853410916722956448128699932854903053 | 9630162894154814797366966805802699515078673272497041362404332119901296937128877040599009888372005242304896500025267199646148106358284543934954640015778585 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24834,
3.5259,
-0.46015
],
[
0.82626,
7.60703,
0.6231
],
[
4.27515,
4.07012,
2.76022
],
[
4.93535,
5.68366,
0.24032
],
[
0.24229,
-0.29026,
9.01263
],
[
0.1455,
8.81039,
5.60419
],
[
9.0095,
4.98188,
8.75... | [
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_9352"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3405710168324560757184090 | 3405710168324560757184090850329436512544075390210014849210179338698472252585282283573032512769314929824371201235226776850518252476120382241878247954487814 | 2025-04-16T18:10:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.284088 | [
[
-1.621044,
0.545031,
0.525557
],
[
-0.184397,
-1.953087,
-2.340093
],
[
-0.547862,
2.963444,
2.159935
],
[
0.651771,
-2.869311,
-1.283535
],
[
-1.191793,
0.931955,
3.142894
],
[
-3.389991,
-0.52922,
-3.903519
],
[
... | [] | null | null | null | null | null | null | 6.792385 | 2.872293 | null | CO_2558278205134080946006233 | 2558278205134080946006233154647153789099385835254243831347797754155884289894835459153684208928995930488663770706251999902385524885051040807188440834651682 | 7892316529011177746140766076998276862835243627109629852509905464025170760281069069370554316536979363460464870725781295284384963276181803631331311910288532 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16748,
3.12848,
9.21507
],
[
1.35382,
8.05611,
-0.02091
],
[
4.3968,
4.40891,
2.57627
],
[
5.29307,
5.93044,
0.18488
],
[
0.36369,
0.05457,
8.47652
],
[
0.46717,
9.29091,
5.02391
],
[
9.12881,
5.44041,
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_1433"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3409581641493250499865630 | 3409581641493250499865630731672303691101025530760500309729297420184028086113260305097692767321672207912741306506208729188149973649355479920083606358647996 | 2025-04-16T17:50:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.629192 | [
[
-3.758645,
-1.918099,
1.406071
],
[
1.226786,
1.484175,
-3.011922
],
[
0.231735,
1.116071,
1.169332
],
[
0.973524,
-2.433698,
-1.389459
],
[
3.136721,
-4.495894,
-2.364711
],
[
0.531633,
0.30026,
-0.341038
],
[
0.0... | [] | null | null | null | null | null | null | 8.114204 | 3.236674 | null | CO_3335255104930762323578189 | 3335255104930762323578189965244345717223529884777753451236474125864982855639057936524512764639949174973132885440961055471012845548741885240126036970253219 | 2923443072671620266065496313038912302992509096754883659710739712504066122278786061061671568012306611845778405009360672354099759876218344299111030132133499 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.26065,
3.06704,
9.32924
],
[
0.85544,
8.01267,
0.69383
],
[
4.14334,
4.2369,
2.77251
],
[
5.20599,
5.79436,
0.38958
],
[
0.07348,
-0.12207,
9.13573
],
[
0.17079,
9.06527,
5.68645
],
[
8.90504,
5.18782,
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_9731"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3409105013640192420246487 | 3409105013640192420246487802224346432102028495931717901747598745825507368761701239195836022403371157943307618072606719405077966384218276014730110803978431 | 2025-04-16T21:29:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.686977 | [
[
0.986609,
1.771306,
1.140461
],
[
1.269635,
0.234875,
1.137103
],
[
1.825596,
-1.033281,
-0.779236
],
[
4.929677,
-3.800109,
5.993739
],
[
1.209319,
2.187422,
0.228668
],
[
-1.872904,
1.438989,
-2.609339
],
[
0.101... | [] | null | null | null | null | null | null | 8.641033 | 2.736788 | null | CO_3039330784005838600426816 | 3039330784005838600426816641967583772985263389161398483304106380798554545641425175331294945202029583423058662679708019552163644264643650282939208210073960 | 12288039339716264240579622221193396013729974834547771937979729157838593177338226889680591189492951439337189731369924356014455962809450670868138099635255738 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04414,
2.78299,
9.2639
],
[
0.75215,
7.57175,
0.79938
],
[
3.94123,
4.17353,
2.79533
],
[
5.01449,
5.52723,
0.13
],
[
-0.11899,
-0.41527,
9.30458
],
[
0.12763,
8.82903,
5.91287
],
[
8.79283,
5.088,
8.9470... | [
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_577"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3428582446823075809238946 | 3428582446823075809238946446118708861126860868966132426001581241183600020398464442489715960299579852707997937718629677721053692937885028483478806621682476 | 2025-04-16T17:58:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.632313 | [
[
-1.065815,
-0.940588,
2.459498
],
[
0.500981,
-5.496686,
2.453408
],
[
1.293544,
-2.290669,
0.20814
],
[
-4.596882,
1.83343,
-0.532473
],
[
0.419234,
-2.030923,
-3.319407
],
[
0.463454,
3.885762,
3.05788
],
[
1.457... | [] | null | null | null | null | null | null | 6.040178 | 2.910278 | null | CO_5084742461551413991547240 | 508474246155141399154724054862000784425017453335282599095482352241462059468407527306737765501692222444843146829970107059440389390637129410037506392013401 | 7797856140705330461988614283850746686822904010047754468459097159142886732582488395760445074018114207766495446992186140856753365958464812122882308401440120 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69729,
3.13324,
9.37317
],
[
0.65016,
7.70536,
0.74874
],
[
3.92844,
4.30891,
2.76247
],
[
4.94514,
5.89813,
0.16146
],
[
-0.03265,
-0.46967,
9.29962
],
[
-0.22194,
8.84316,
5.77022
],
[
8.40886,
5.22398,
... | [
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_3031"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3420485578959421890262277 | 3420485578959421890262277779228965575649197337809212780164402215522747640732622715804438679954495796137199945709111022442430242646377288932236766900368886 | 2025-04-16T17:43:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.265666 | [
[
-1.510009,
1.663817,
-0.863522
],
[
-3.551245,
-1.202707,
0.191783
],
[
-0.777203,
1.948391,
2.161859
],
[
-0.407327,
-0.492333,
-3.18114
],
[
1.502414,
-0.050711,
-1.078642
],
[
1.101776,
0.552075,
0.803591
],
[
0... | [] | null | null | null | null | null | null | 6.662943 | 2.713832 | null | CO_3384958096133728164274287 | 3384958096133728164274287051421127484988185995806352554061231860195077978501214555643790083997405802206870588318237514663700802717078359064988121256016888 | 1875808410031074378283488208334605188909741529133218800474784109970831018381815335912351574748235978850844068662171637309424602296169556367303723776462519 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
8.07273,
3.59211,
-0.34841
],
[
1.59072,
7.62815,
0.70752
],
[
4.69648,
4.30347,
2.89063
],
[
5.6866,
5.93754,
0.68722
],
[
0.31409,
-0.39049,
9.37906
],
[
0.30847,
8.81905,
5.77105
],
[
9.35634,
5.17591,
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_6901"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3421717985435960770296118 | 3421717985435960770296118656112148172237429065137945884521076193699495420018039339788041907990025736788019547392755370476492834085975257032510310738863294 | 2025-04-16T16:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.633559 | [
[
0.515611,
0.064239,
1.352294
],
[
-3.020275,
1.552147,
3.553345
],
[
1.298091,
-1.983691,
-5.074186
],
[
2.51031,
2.180393,
-3.710418
],
[
0.313875,
-4.482843,
-3.389775
],
[
0.647775,
-0.238374,
-1.830628
],
[
1.7... | [] | null | null | null | null | null | null | 6.970179 | 3.061621 | null | CO_1150769660540213521816603 | 11507696605402135218166036019765381520417970316198619255829786508984434852233624222007799353051746800997995142763073430990039777317508489577107551200937731 | 10147001574183960293158592062528985166770215880710328237101316781582494832918825065816224474795740279495624781560083865218691310689236918319618628437334775 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86265,
2.41194,
9.15421
],
[
1.20774,
7.29091,
0.1305
],
[
4.3694,
3.52566,
2.7399
],
[
4.99597,
5.04688,
0.13877
],
[
0.23827,
9.23073,
8.28707
],
[
-0.05571,
8.60623,
5.17457
],
[
8.77771,
4.68286,
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_7362"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3421997827039071846127569 | 3421997827039071846127569136035674985266441132479076529384352855665984776429237154166754777695461823317296078608182177786656709496844907250487019056687091 | 2025-04-16T18:45:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.86615 | [
[
4.638674,
-3.37911,
-1.717742
],
[
1.445148,
0.915593,
0.502207
],
[
1.949004,
-1.949117,
-0.059114
],
[
-0.307683,
0.966656,
2.360645
],
[
-0.366598,
-0.567372,
-2.878921
],
[
0.063747,
-1.199761,
2.688445
],
[
2.... | [] | null | null | null | null | null | null | 6.413166 | 2.57224 | null | CO_1312247217699435964196104 | 13122472176994359641961048614850638711779848968095729798511719276257418673606422709390695702314243072077192101720924233915806863253759348142717682967122215 | 8891927814132838378043090393960474500351009958227386466103982159262468950809273486934670847214279263335546589395394579319971783819709027735320743185755775 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.34942,
2.83973,
9.28214
],
[
0.26719,
7.44969,
1.22854
],
[
3.92707,
4.16228,
2.82091
],
[
4.69462,
5.62516,
0.16527
],
[
9.55746,
-0.55325,
9.27868
],
[
-0.15295,
9.00467,
6.18949
],
[
8.5974,
5.58819,
-... | [
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_517"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3426886591578316227298250 | 3426886591578316227298250179039724379431948073208656580541257834824216986208934392850168716034877362735021799554151114685538432128356247594874753635029590 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.437474 | [
[
-3.780036,
0.304982,
-1.006735
],
[
3.106782,
2.507865,
-1.128681
],
[
-3.924606,
1.537829,
-1.937182
],
[
0.08742,
0.138462,
-3.186263
],
[
0.484418,
-2.143444,
-0.752884
],
[
-1.638624,
-1.994982,
-1.842643
],
[
... | [] | null | null | null | null | null | null | 9.222937 | 2.924067 | null | CO_5270682805653077706543272 | 5270682805653077706543272378909449019970982468481347107366672777242964182239834815380765620982307282036980346424468515386741376776272005622251638374444196 | 9737451634729033077839934074792030778877985229553912500445233391448852783152476881733235626387302253038448853766576692064602861228732116418066599609300667 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13368,
3.55447,
-0.30723
],
[
0.25299,
7.39277,
0.87155
],
[
3.9859,
4.18301,
2.711
],
[
4.90073,
5.68367,
0.21296
],
[
-0.32745,
-0.41394,
9.58844
],
[
0.15213,
8.9361,
6.19061
],
[
8.4482,
4.8337,
9.129... | [
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_6634"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3423954401578406285401154 | 3423954401578406285401154016323690636402046014785577125413367015480704267106148974453517605781118258014850806838649572242059051909492010377626452382520865 | 2025-04-16T16:42:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.149051 | [
[
3.452897,
-0.317479,
4.465936
],
[
-5.994528,
-1.460067,
-2.098732
],
[
1.920098,
-0.474847,
-0.929009
],
[
-2.43404,
1.643285,
-0.916249
],
[
-0.336407,
-2.844968,
2.433463
],
[
0.472262,
-1.21513,
-1.241205
],
[
... | [] | null | null | null | null | null | null | 6.938011 | 2.861617 | null | CO_7684327986644079290717649 | 7684327986644079290717649455651075302435532669314170890563257049526461630162805915988253712701825840456655593643099169907326983645095682022593915116152663 | 4036774352925482303136916691709804584711776422173961773382225069862957998344031376347968042329360395072031747698542075028235762722865410878617970123555836 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.55716,
2.31068,
9.42007
],
[
1.19252,
7.01333,
0.89637
],
[
4.30461,
3.68638,
2.90597
],
[
4.98197,
5.18182,
0.32447
],
[
0.04707,
8.98836,
8.68384
],
[
0.19094,
8.54408,
5.90757
],
[
8.81056,
4.31173,
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_8437"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3437188262154003284268398 | 3437188262154003284268398944901771776278997775259615361758937587796683903434069840528821464789505856954683048278027736622528019474871564001926010796655439 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.044713 | [
[
1.720824,
3.421988,
-0.144958
],
[
-0.410144,
-0.6194,
-1.046592
],
[
-5.640681,
5.442818,
-5.02534
],
[
0.97192,
-0.846891,
0.400135
],
[
-3.860616,
-1.585242,
0.266621
],
[
-2.384521,
1.134202,
-2.096217
],
[
0.0... | [] | null | null | null | null | null | null | 9.311047 | 2.697021 | null | CO_1038575360143181961076211 | 1038575360143181961076211998526782709222366561540515554906504807421148322213783768594347368651618363199979572344284560137412984548859952244767822036967231 | 12652418093418142769740211313197320894419019075519254828107702922413987286529596415407658287393062344767045662458025130357257592350414526918735319548053507 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69271,
2.85954,
9.40413
],
[
0.4181,
7.74529,
0.95882
],
[
4.23647,
4.03798,
2.95538
],
[
5.02433,
5.78107,
0.29328
],
[
-0.21987,
-0.30507,
9.45552
],
[
-0.02099,
8.7838,
6.11075
],
[
8.52683,
5.08313,
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_1548"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3438248925200040832466487 | 3438248925200040832466487912739582534831534729878954174876680339684454982449979006873968333800404303693737513906673600856684845095079109902968802332610935 | 2025-04-16T20:50:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.847628 | [
[
1.160107,
-2.307615,
-0.998395
],
[
-0.591055,
-0.298984,
-1.122008
],
[
-1.021785,
-0.947674,
-2.155294
],
[
-1.997772,
-0.486877,
0.264991
],
[
2.16963,
-2.33822,
-0.461387
],
[
0.420581,
0.578066,
1.622955
],
[
... | [] | null | null | null | null | null | null | 8.331437 | 3.066341 | null | CO_6626814472539935842201832 | 6626814472539935842201832159502413355872395455488831557239844174911840832345805929197142800825568881111084449561934443403896596958257566600704291434342677 | 7504686483920098462325694366558465553972135553035295626732309310254125573755196978416758749718017025929129131708049654800165231917736288588526583009778650 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23764,
3.23294,
9.30698
],
[
0.85562,
8.3067,
0.48719
],
[
4.28725,
4.39034,
2.67664
],
[
5.24883,
5.79728,
0.21779
],
[
0.14096,
0.19415,
8.80949
],
[
0.21494,
9.24134,
5.37451
],
[
8.96115,
5.45186,
8.7... | [
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_5094"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3438769498316667720788066 | 3438769498316667720788066883359786048914248220565206948546696391534457975015993334671331783187152098679960193070264471614593731256931426432792606753280617 | 2025-04-16T19:05:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.322743 | [
[
-2.24483,
-0.368205,
-1.593772
],
[
1.360353,
0.165598,
0.214754
],
[
1.087135,
-0.293134,
1.652464
],
[
-2.569571,
-3.014512,
-3.79779
],
[
-0.006915,
-0.645541,
0.564134
],
[
0.164746,
-1.82646,
-3.0032
],
[
-1.1... | [] | null | null | null | null | null | null | 7.126816 | 2.624358 | null | CO_8579950339887883652682322 | 8579950339887883652682322385742922117340494741216734407362212634104607803877640807851151861798261393286593943815073645397578188265255806524613447493910726 | 10729138437232742063741915995322038001593945842112593805265502359155507801079872654515228504549294357084031415319887795728991194991717404298862533521505955 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
8.03745,
3.56984,
-0.31846
],
[
1.50368,
7.62411,
0.62767
],
[
4.6957,
4.39675,
2.91019
],
[
5.75045,
5.84759,
0.63517
],
[
0.3489,
-0.38137,
9.31201
],
[
0.32259,
8.8147,
5.90354
],
[
9.30474,
5.22787,
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_6908"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3438892369060007931187296 | 3438892369060007931187296140707151373090190530530568674044152190176020235220537711980654106785499196777347192984368889453531281384582797192743415336376275 | 2025-04-16T20:56:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.417553 | [
[
3.081548,
-1.001472,
2.077068
],
[
1.433455,
0.914772,
-4.343839
],
[
1.616347,
-3.48606,
-0.371923
],
[
-0.855286,
3.413203,
-0.267679
],
[
-1.31188,
0.731993,
-2.271604
],
[
0.569446,
-3.621034,
3.299329
],
[
-3.... | [] | null | null | null | null | null | null | 5.860998 | 2.79384 | null | CO_4002402194289648097143073 | 4002402194289648097143073817948625868529722179343937961300387346476936006806362088995510529344023397580308424473702656690785063323446381256815391787709423 | 8065362356740689140592549594209624131699936018701105392534873021023139826818385935520354785470224426091228841145890140660155242258393443918740004532518936 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08011,
3.02623,
9.23441
],
[
1.07873,
7.89241,
0.56272
],
[
4.42144,
4.36768,
2.82255
],
[
5.26302,
5.49372,
-0.00991
],
[
0.42178,
-0.15316,
8.76574
],
[
-0.11482,
9.01187,
5.40254
],
[
9.08067,
5.46056,
... | [
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_1907"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3441631610452654639083853 | 3441631610452654639083853084358688896697691252966901654527665335017830227601956296997015834267473930962903623202064256348669335459967252734799068794544288 | 2025-04-16T17:13:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.286097 | [
[
2.162818,
1.339613,
-0.441072
],
[
2.506486,
-2.867818,
-1.480872
],
[
-4.90123,
5.255276,
-2.096086
],
[
1.441259,
1.351749,
-0.345672
],
[
0.912455,
0.911059,
-0.579074
],
[
0.707793,
-1.490593,
-2.876636
],
[
2.... | [] | null | null | null | null | null | null | 10.463433 | 3.156918 | null | CO_1054330471795994251004080 | 10543304717959942510040801325495946935012496952016042553887512108966628036712376311554479434910811869132399657456067899829319578045495692627555033780252303 | 9120574648415546276354441698458621166083449636081421513808381188034239713059989695302413132775643333420607302813865952663036445827079999244297937349063000 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27521,
3.17896,
-0.40875
],
[
0.57507,
7.49756,
1.17515
],
[
4.31992,
3.90794,
2.86764
],
[
4.96761,
5.36142,
0.15896
],
[
0.22291,
8.99606,
9.04648
],
[
0.1869,
8.63147,
6.05509
],
[
9.1237,
5.42156,
-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_1811"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3441413718994292720065219 | 3441413718994292720065219347971251213523710672991615037147376083809745434523982378876121531874509399273469284331426414345582657031311614139568273862744103 | 2025-04-16T16:07:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.607921 | [
[
4.190005,
1.917304,
-0.870975
],
[
1.510198,
3.357401,
3.230099
],
[
-2.51304,
3.687676,
1.308427
],
[
1.092957,
0.75087,
-0.92872
],
[
1.095312,
1.144134,
-4.498148
],
[
-1.356006,
-4.546895,
0.729441
],
[
-0.8206... | [] | null | null | null | null | null | null | 6.607102 | 3.088467 | null | CO_8817960718898111011762334 | 8817960718898111011762334287567751554093835894182562898290415137863094522995793219101387158828909673126584343129657378576904357609851881877041627092196831 | 7163202280716196769411289029867271555191005185864294935007738051652978002876357054440091225089707246068581459805256531600218831540443518367818334734584621 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0008,
3.70618,
-0.44556
],
[
0.93949,
7.47966,
0.73912
],
[
4.12227,
4.35506,
2.69541
],
[
4.89975,
6.00713,
0.20499
],
[
0.21219,
-0.4901,
9.29847
],
[
-0.23849,
9.0844,
5.7769
],
[
8.65699,
5.13041,
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_5160"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3446553328420413707255939 | 3446553328420413707255939740071146806518643143455484465311992417630373901095551111132822196516496989729627436426341318236598941954523648230039584635634996 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.192682 | [
[
-0.169987,
2.157465,
2.881036
],
[
-1.330314,
-0.030298,
0.424811
],
[
-3.098567,
-3.122978,
1.287019
],
[
0.363988,
1.262261,
2.834415
],
[
3.93659,
-0.260689,
3.370746
],
[
2.00913,
5.155951,
-0.545773
],
[
-3.64... | [] | null | null | null | null | null | null | 8.436841 | 3.092994 | null | CO_6068266667231632729076079 | 6068266667231632729076079833384807920844390504142816546776427699854640121131250679971431271040558455936829517666991495659907099454346730771463922934043043 | 12632853418143411563241777219412788232552461269552797943127540067780516549608840661196115875018171326911177383921670996601105882275315272269037273845448418 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59316,
3.54674,
-0.4495
],
[
1.19622,
7.93286,
-0.09013
],
[
4.5807,
4.47817,
2.77549
],
[
5.40176,
5.67621,
0.03263
],
[
0.07995,
-0.05663,
8.4838
],
[
0.19884,
8.73092,
5.15651
],
[
8.99377,
5.22153,
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_1937"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3444594872532355687396542 | 3444594872532355687396542805408085018795167176837321762601213619412868776766692076551132937611842774918778158216634759580644420540116499078417619321670767 | 2025-04-16T16:07:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.342148 | [
[
0.211227,
2.206768,
-2.080404
],
[
1.351345,
-2.674896,
2.740673
],
[
-0.872586,
-1.151403,
-1.971358
],
[
1.280365,
0.807102,
-0.731402
],
[
-1.340196,
-2.54869,
-1.311291
],
[
-3.078889,
-1.302496,
-1.669172
],
[
... | [] | null | null | null | null | null | null | 7.525929 | 2.62332 | null | CO_8403810137180015446075316 | 8403810137180015446075316428569785264506233577162342566589043124162732635520563286407325325860527663269543492886855153309628897059919795369216639474039808 | 12357563254033908852780443599953204361867672794268504944731920434966167931488885949538627344774061838917268123745818536461189881018253847616432802899796398 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9203,
2.41685,
9.2969
],
[
1.08522,
7.41381,
0.37856
],
[
4.47755,
3.73314,
2.77534
],
[
4.93585,
5.19116,
0.00316
],
[
0.26371,
9.19801,
8.34051
],
[
0.00172,
8.5049,
5.38407
],
[
8.91728,
4.69061,
8.839... | [
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_7345"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3455423814420823146813226 | 3455423814420823146813226972149689845719865521090845598948924916692565476861884981775637346690425739318349639669285505182871862199091758721851993034907983 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.320591 | [
[
0.832227,
-2.410379,
-0.538677
],
[
0.076093,
3.113943,
-1.635719
],
[
-2.71216,
-0.817632,
1.537455
],
[
-0.203433,
0.655133,
-0.692818
],
[
-5.438135,
1.198123,
-0.39509
],
[
1.316203,
5.154499,
0.872649
],
[
-2.... | [] | null | null | null | null | null | null | 6.652829 | 2.986888 | null | CO_1517587238857766806133728 | 1517587238857766806133728343838000442040485902691286342513562206890291183366881198277995642601535785292868656937019395494693324646573657039965771126521430 | 5941119869463861529978125468017317199409159186097613308167797427135680196472340023710480930207113781077536588859817245786572662886998405310845918340916857 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78706,
3.28586,
-0.38301
],
[
0.29704,
7.16082,
0.76592
],
[
4.1578,
3.91836,
2.66227
],
[
4.67957,
5.54967,
0.10833
],
[
-0.19254,
9.09514,
8.59385
],
[
9.64171,
8.44197,
5.38488
],
[
8.36374,
4.68945,
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_9639"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3450565088329153228986406 | 3450565088329153228986406938973111346733829783889988485764562858256184577205520522855537019834138644479184688333048422133893984126960388390407878116624608 | 2025-04-16T15:23:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.807968 | [
[
-5.31111,
-2.800935,
1.425849
],
[
-1.200194,
-0.606396,
-0.570389
],
[
-2.599528,
-7.431501,
3.454562
],
[
-4.232499,
-2.45586,
3.439078
],
[
-0.216091,
-0.833166,
2.268803
],
[
-0.204495,
-0.955132,
-0.947786
],
[
... | [] | null | null | null | null | null | null | 8.597601 | 3.351961 | null | CO_1239047786950574705344999 | 12390477869505747053449997849014749444566758413992448722227581106585124035440554264814054060749135558357536909812546758734385489430737708531483457395812136 | 4386229247321196856893415895512442814177122806805031804477067612003552844926009349774066806734887147490508344778923693179887781647935830347621433744998690 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37982,
2.8916,
9.25589
],
[
1.62979,
7.31916,
0.96194
],
[
4.42413,
4.24426,
2.53477
],
[
5.46671,
5.60071,
0.09092
],
[
0.49217,
8.78893,
8.62021
],
[
0.31236,
8.64491,
5.85272
],
[
9.11806,
5.05598,
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_7947"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3449349821154772216793003 | 3449349821154772216793003796728105222743781060272980792600656559344304016400598930494121464686036579930975041156360164792340100928530639176519975353540067 | 2025-04-16T16:41:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.37039 | [
[
-1.527401,
-2.753532,
0.003833
],
[
1.299961,
0.529256,
-0.606288
],
[
-2.184398,
-1.403915,
1.107275
],
[
0.95693,
-1.264878,
-1.877535
],
[
-0.959879,
-2.37311,
-0.631104
],
[
1.428887,
0.649573,
2.863136
],
[
-0... | [] | null | null | null | null | null | null | 7.241919 | 3.098174 | null | CO_4095905996120455108750765 | 4095905996120455108750765747311249492058278624948386277051775578318451172403210280525385099336642144958003764355992901105834589173166905626526568280930879 | 11106697864154465484203754978897577735275125940310629826531494939104935843975660534071305482882999351897005878028248774451235762392577930725975764726101133 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47119,
3.90886,
-0.08808
],
[
0.74184,
7.9467,
1.46471
],
[
4.21359,
4.36442,
3.0874
],
[
5.04075,
5.95852,
0.71992
],
[
0.2086,
-0.19857,
9.67911
],
[
0.23586,
8.65013,
6.25717
],
[
9.29884,
6.00968,
-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_9074"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3457662564632832512845497 | 3457662564632832512845497784736663866058967341226513032295312708174483793445434966702659811071045063124740349946383903295759602646357949271200240733620213 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.959112 | [
[
0.146105,
-3.226078,
2.33326
],
[
1.095686,
1.931507,
-3.168305
],
[
2.161381,
1.514661,
-5.112141
],
[
-2.817412,
-3.307727,
1.668117
],
[
1.746939,
-1.039719,
6.037596
],
[
1.398114,
0.243464,
-0.246583
],
[
1.89... | [] | null | null | null | null | null | null | 6.370665 | 2.844394 | null | CO_5881699727244361205440652 | 5881699727244361205440652150818812083450038215553941671294012536495497729179859258118645118028409906102492345191552962441985053240326014319211246794795988 | 10106408289979699442041253873516818593342053880063781493366842075765841927141818081479316303980304499612652260389091875919511845886295369122589364817174671 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28811,
3.46852,
-0.36984
],
[
0.5607,
7.43519,
0.88361
],
[
4.17556,
3.92895,
2.98333
],
[
4.96004,
5.48404,
0.22745
],
[
-0.33855,
-0.41641,
9.3318
],
[
0.19224,
8.5527,
6.01833
],
[
8.42237,
5.17177,
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_5202"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3425255988646767888211331 | 3425255988646767888211331739088925615496021378392521358577824053743517087896893689521579973317004468604723687795559125072911393621377539297248782442905823 | 2025-04-16T16:50:04 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.998246 | [
[
0.55079,
1.599149,
6.359665
],
[
-2.2972,
-3.342422,
0.74149
],
[
1.113333,
-3.694601,
1.859193
],
[
0.172103,
1.933143,
1.872258
],
[
-0.036923,
4.549062,
-5.147504
],
[
-2.49251,
2.2148,
0.885452
],
[
-0.852553,
... | [] | null | null | null | null | null | null | 6.922594 | 2.764583 | null | CO_8933165781014245854679243 | 8933165781014245854679243407645787011786180814754229168417447227199815079268809044827189138883157759013738146839850404317356575312364235775519859339186998 | 2722892171676705692892486818292014679878194091256616386861846230104118581895533417343502749981401605263176636048861207097151409340912939414995669002128886 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88337,
2.85216,
9.15936
],
[
1.20094,
7.89507,
0.54991
],
[
4.22838,
4.24246,
2.65187
],
[
5.17361,
5.54423,
0.14975
],
[
0.41435,
-0.40686,
9.11008
],
[
0.0188,
8.78226,
5.61421
],
[
8.85582,
5.2142,
8.7... | [
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_1884"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3433743391977203973213816 | 3433743391977203973213816821026782904967457084105469796582513866259162765688426697930624149099403559926961044995065571925216205914962344225337946693746468 | 2025-04-16T20:42:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.637152 | [
[
-1.312826,
-1.163103,
1.508211
],
[
2.385981,
-0.942977,
-1.322897
],
[
-2.182322,
0.352467,
4.221706
],
[
0.674484,
2.796948,
-3.03683
],
[
3.428431,
-0.191703,
-1.365886
],
[
0.380445,
2.58851,
4.439239
],
[
5.44... | [] | null | null | null | null | null | null | 6.794265 | 2.872924 | null | CO_1849177613522765963800493 | 1849177613522765963800493422503918537480501033832218482506549699311406433102930102063830771463477532823348259407950885532553269458480272977191457966026309 | 5231248801067980647753234075778448607238438056137684748699299219675818812908841625402874712559561966622756586021836509937011345618103088930009178492404831 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77935,
3.2178,
-0.13225
],
[
-0.07544,
7.72474,
1.86663
],
[
3.69291,
3.97239,
2.93137
],
[
4.60617,
5.29402,
0.42086
],
[
0.01544,
0.06736,
0.26515
],
[
-0.07581,
8.65175,
6.67614
],
[
8.62045,
5.40957,
... | [
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_1066"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3433730117307010124173874 | 3433730117307010124173874834198247259559676228948121365329067212776127815424182834723526129020194328818165028861478608839132366576176568148950937958955617 | 2025-04-16T15:44:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.629003 | [
[
1.383292,
4.364425,
-3.352609
],
[
1.147657,
-2.47609,
2.610337
],
[
5.403552,
0.458948,
-1.795804
],
[
-2.443621,
0.876152,
0.934765
],
[
-3.821288,
0.049691,
0.7568
],
[
0.867693,
-0.580689,
-4.380768
],
[
-1.448... | [] | null | null | null | null | null | null | 7.582303 | 2.916792 | null | CO_2285099550793673067790841 | 2285099550793673067790841859463671832125784189271545140445028266936611882640145502302915272414479653690061034168369819656422212854182055742472162420529885 | 908081899182799218720472273604160923700323370744950430118422146202378953838028209991514716930469878967410954113538816307717056118179776200933990262571380 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46821,
3.54654,
-0.34873
],
[
1.3498,
7.66391,
0.3187
],
[
4.37527,
4.30488,
2.93368
],
[
5.30961,
5.78873,
0.22122
],
[
0.91609,
-0.40442,
8.735
],
[
0.10139,
8.74448,
5.68817
],
[
9.10025,
5.09542,
8.88... | [
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_639"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3457011526214418997890762 | 3457011526214418997890762744805269583065105324920295372749229569749933723373206162754192723792728230370511876756814538549129406777485344855588804228699640 | 2025-04-16T20:38:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.05706 | [
[
0.130885,
-1.990693,
-1.325701
],
[
-0.523075,
2.053137,
-0.016365
],
[
-0.269798,
-1.878143,
-0.323702
],
[
2.109151,
-1.669151,
1.964331
],
[
-0.024865,
1.277592,
-3.593011
],
[
0.396677,
3.059912,
1.993844
],
[
... | [] | null | null | null | null | null | null | 7.189089 | 3.009208 | null | CO_1143391888040022006951633 | 11433918880400220069516337379492855891961045262073437003611910877486918998790669114906305507287991411021886834397142789726052635016145311254211743007913021 | 5794903357572460760354830221651377227497826556032879781086438390061215982352119802561270561440465499276806127523066290202713717018611481802639970296087348 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95852,
2.73357,
9.23945
],
[
1.09307,
7.6271,
0.50704
],
[
4.56304,
4.07798,
2.68232
],
[
5.03568,
5.5508,
-0.03489
],
[
0.29797,
-0.45258,
8.95778
],
[
0.50615,
8.63446,
5.48589
],
[
8.94604,
4.88778,
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_3317"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3456790956018570213570551 | 345679095601857021357055123309834602838709786071061685335781090793079810464270220076837324458719940190200564440882774284268940964794866954889786465762447 | 2025-04-16T18:04:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.506564 | [
[
-0.459728,
0.785364,
0.265555
],
[
1.071029,
0.131273,
-1.718424
],
[
-2.959457,
2.923047,
-0.407147
],
[
0.168459,
0.933109,
3.955224
],
[
-1.060646,
1.550801,
0.699365
],
[
-1.676844,
0.502417,
2.313966
],
[
-0.6... | [] | null | null | null | null | null | null | 6.740801 | 2.689655 | null | CO_8071407061381849112747186 | 8071407061381849112747186633204023582484719718243527444168851608874548972949305666764587582602548907989126329022945785153130647335381452108456176672228271 | 5523094163672516553237422839199792772916999953590570142620375650801003206576398602364412638042405126305234945307422222266855314026163665784373676922909674 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15782,
2.34906,
9.15803
],
[
1.0515,
7.31461,
-0.00863
],
[
4.48274,
3.88942,
2.65851
],
[
5.29225,
4.95025,
-0.21481
],
[
0.32179,
8.97301,
7.84725
],
[
-0.04506,
8.63081,
5.11155
],
[
8.67653,
4.79384,
... | [
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_7391"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3458851647636854985472606 | 3458851647636854985472606473941054033089098263018719908637352133761690623263562176682558863584152134920633984603654709298406166772970520176847528350540607 | 2025-04-16T17:54:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.717091 | [
[
-2.197108,
-4.033716,
-0.114481
],
[
-1.294093,
0.561587,
-0.866058
],
[
-0.409734,
-2.400414,
-3.118876
],
[
2.144672,
2.267563,
-3.637963
],
[
-2.935999,
-1.379759,
-1.816214
],
[
-0.552347,
-0.494572,
1.022987
],
[
... | [] | null | null | null | null | null | null | 7.786701 | 3.248185 | null | CO_3915560158605781693068673 | 3915560158605781693068673406621746352624053498407866035857083547372779360676724206943089019485602335617327181593617075861598134235424810963270551586246654 | 1632445198335356361879459781737919476512815518575503931680195432341293303565092135523611243627997065078440835261846854422666110612562180947316064586746250 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95911,
2.87976,
9.0659
],
[
0.96954,
7.25685,
0.21516
],
[
4.21019,
4.0227,
2.49842
],
[
5.29489,
5.49041,
-0.22784
],
[
0.43154,
-0.44188,
8.84556
],
[
0.33442,
8.7684,
5.39048
],
[
8.9935,
4.61545,
8.48... | [
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_7451"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3458426730993743456880496 | 3458426730993743456880496505786744382903589673478165561174405075513415654311457854766423754227648967650087147101559705684560860188867037146923374336240334 | 2025-04-16T20:41:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.995397 | [
[
-1.033686,
-0.808054,
4.886295
],
[
1.936089,
2.484637,
0.417256
],
[
-1.97636,
3.678296,
2.231908
],
[
4.380076,
0.897754,
-0.312358
],
[
-1.619001,
3.94193,
-2.759632
],
[
-0.14342,
2.335614,
1.214988
],
[
-2.291... | [] | null | null | null | null | null | null | 7.205692 | 3.073698 | null | CO_3566687639595771343419197 | 3566687639595771343419197499109048982937697263494222968812818709584588339891560489078365290928405579291125458885717694418556560346319692202182273689316099 | 10621473047463548053431959998382240181482451740659361071104800795407123354157130141733317425115654002171369039536026154350831952956555350857952682070560049 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19783,
3.24488,
9.39353
],
[
1.14764,
7.84171,
0.62717
],
[
4.54701,
4.20086,
2.70733
],
[
5.43382,
6.04634,
0.53955
],
[
0.4219,
0.00649,
9.11912
],
[
0.04049,
9.20591,
5.71037
],
[
9.11931,
5.29267,
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_9764"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3458904114509275343743861 | 3458904114509275343743861151789294110299212579391530291181452037708669865995493563398412083400489105129933256075673643118275010895711498570024729652037412 | 2025-04-16T17:48:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.105185 | [
[
2.411324,
-4.274329,
1.386347
],
[
-0.532838,
0.777581,
0.084313
],
[
1.625828,
1.003428,
-1.080153
],
[
-0.114897,
2.464924,
0.38074
],
[
1.28653,
-0.608317,
3.964705
],
[
-2.585485,
2.101169,
-3.281736
],
[
-0.16... | [] | null | null | null | null | null | null | 8.032508 | 3.086833 | null | CO_5180822696316635950312093 | 5180822696316635950312093847877793691411765921001073693474654211582589765454905482924631790569742444795312617579111627120560963169965376013975225683505740 | 3756165191454750561635998995664653357181420791453913588766845132373423911728458537660892814637811645176035871973010578868299601718787081208533934644376006 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.46227,
2.33506,
9.28794
],
[
0.59671,
7.11285,
1.12958
],
[
3.79589,
3.83175,
2.89758
],
[
4.92954,
4.96048,
0.21134
],
[
9.4268,
8.56044,
8.54245
],
[
-0.05871,
8.09935,
6.26812
],
[
8.4603,
4.57448,
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_8870"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3451776797438746729864669 | 3451776797438746729864669202136545920877588410591720893741224325816623786466109933654823364698601086008225975418187835896840281745487612678184592638975233 | 2025-04-16T16:46:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.127544 | [
[
2.123248,
-1.204326,
-1.414904
],
[
-2.476282,
0.106734,
0.53255
],
[
1.891127,
-0.458549,
-3.11292
],
[
-0.840719,
3.192327,
1.317582
],
[
-1.870168,
6.094274,
-5.087004
],
[
1.526386,
-1.9807,
-1.316016
],
[
2.57... | [] | null | null | null | null | null | null | 8.510156 | 2.832333 | null | CO_8568306105386804572777865 | 8568306105386804572777865051982677310831277231873427003881108052405940741433786231665805054396431053817014387536063986114757993107880935869426810738653221 | 12446597050515510074806541580510709616263455176173819430074781992332665836073254438302033267774889893414512824497045261926996354015000535247443375267697783 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06586,
2.72489,
9.19926
],
[
1.212,
7.47967,
0.33021
],
[
4.41116,
4.03096,
2.86659
],
[
5.29959,
5.35461,
0.15665
],
[
0.46276,
9.04952,
8.28249
],
[
0.47608,
8.92211,
5.39305
],
[
8.96564,
4.89183,
8.66... | [
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_3298"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3460489930678670333211903 | 3460489930678670333211903747805484084158749353042212104784081943239375197815238037481112169211172668527012331321782390870760114416896854658315420017309877 | 2025-04-16T16:34:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.720868 | [
[
-0.72154,
2.51149,
-3.419543
],
[
3.271985,
1.642972,
-1.067192
],
[
0.289763,
-0.958449,
-2.184155
],
[
-0.005196,
-0.801519,
-1.347546
],
[
-1.91727,
-1.480578,
-1.701022
],
[
-1.86273,
2.820426,
-0.232129
],
[
1... | [] | null | null | null | null | null | null | 7.844396 | 3.146053 | null | CO_5645767109911515806934779 | 5645767109911515806934779586262467518944758140194204814656980507444854239673686328240648722450615758798443727838509965330226001616602880479908502778205962 | 2420523105931878682896913172990549445992042191931649791820557906317735396777508732183430237277000457221432972473186611658561707157665974207367233110644118 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.26995,
3.30102,
-0.37243
],
[
0.78775,
7.48303,
0.64741
],
[
4.30754,
4.0578,
2.87525
],
[
5.04519,
5.57319,
0.31318
],
[
0.37597,
-0.26643,
9.15031
],
[
0.35605,
8.73259,
5.75012
],
[
8.78269,
5.04902,
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_9363"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3460197459706490973747177 | 3460197459706490973747177381433280487714979989681782934067559356837634499301442385888782583220626051787344944158803544796730162596976610677583146657336778 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.071948 | [
[
-2.6142,
3.810847,
-2.134769
],
[
1.942704,
6.602592,
-2.6121
],
[
0.454585,
-0.385822,
2.344572
],
[
-0.820779,
-1.060821,
0.372931
],
[
0.62789,
-2.544738,
-3.025569
],
[
-3.581189,
0.447795,
2.014294
],
[
-3.306... | [] | null | null | null | null | null | null | 7.443946 | 2.883732 | null | CO_9630656804312310264061154 | 9630656804312310264061154331150932392935226766398695266756063069650152499742296779844224553957765404629671825743182083006680733582255234774784579646184364 | 4597967995244701917942409505664027692208780146465949275774336995054430311579174620190908790088464602563118496759760003610812426334507437424891502552098262 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82354,
2.62174,
9.3775
],
[
0.89497,
7.43304,
0.67921
],
[
4.23395,
3.83174,
2.58825
],
[
4.94129,
5.53136,
0.11021
],
[
0.11643,
-0.36735,
9.24971
],
[
0.47245,
8.82997,
5.89919
],
[
9.13421,
5.33433,
-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_3351"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3462483796896876055856034 | 3462483796896876055856034181492489010421257251446675912375171343537258775313365250955269677205025878460148779622233911879429098747762043993468069355893155 | 2025-04-16T18:24:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.947266 | [
[
1.118696,
0.980813,
-1.021828
],
[
3.598314,
2.018408,
-1.903049
],
[
1.308433,
-1.625531,
1.06942
],
[
-3.521657,
2.743697,
-0.930488
],
[
1.145977,
-1.760787,
1.241624
],
[
0.650865,
-0.746259,
-3.391545
],
[
1.4... | [] | null | null | null | null | null | null | 5.769765 | 2.74004 | null | CO_1181284964335012940739523 | 11812849643350129407395231022710448966555284394624737423122973608840039253052058793932602289316267611750474229512744457473599261664434338543000865394743976 | 11801546270089720794199694248829775072315309815003987067038222765008862306831740604057757656310708495761719519798696336059140077509900682004912250104124576 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31845,
3.68144,
-0.20224
],
[
0.5702,
8.13161,
0.75218
],
[
3.8933,
4.65436,
2.9881
],
[
5.17942,
5.71336,
0.54462
],
[
0.14593,
0.35856,
9.27065
],
[
0.13599,
-0.23323,
6.36051
],
[
8.86205,
6.05927,
-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_7605"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3459249383699367426922948 | 3459249383699367426922948963632947940077771831535093084939312889904381870752602578440143589670431021005646016309255592945024426317766915722520664256766961 | 2025-04-16T20:14:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.259582 | [
[
2.551131,
-2.055301,
5.657339
],
[
-0.304956,
0.051188,
1.160804
],
[
0.296269,
2.362313,
-1.927798
],
[
0.019853,
-2.356066,
5.18622
],
[
-1.536917,
-0.322026,
2.706131
],
[
0.828283,
1.196621,
-1.280628
],
[
3.92... | [] | null | null | null | null | null | null | 11.769764 | 3.153365 | null | CO_3339378235489958019086545 | 3339378235489958019086545681564552076444057356387234490516392446265078711496726758698947552119244619361282549217821680901275757209100900608756379512059717 | 6892275759812108864008840939631566608613511068616977116051352383122751115776198962833351145643214119327297147248223299559782617470995078401237243936967110 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08311,
2.92954,
-0.21539
],
[
0.65386,
7.09771,
1.22738
],
[
4.02511,
3.76389,
2.93738
],
[
4.87995,
5.14301,
0.3193
],
[
-0.15467,
8.98718,
9.25335
],
[
0.03625,
8.29542,
6.40455
],
[
9.0865,
5.04734,
-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_5379"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3468480053188294701273981 | 3468480053188294701273981412962384119156310493106170132708934629278326892703250135153986052002240557917168136237540766144995108288044005577813387012638055 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.396095 | [
[
3.663079,
-2.211288,
1.222894
],
[
-2.429773,
-0.924802,
-1.406188
],
[
5.46615,
0.279626,
-3.843797
],
[
-1.504099,
-1.432524,
3.991164
],
[
-0.784007,
-2.454255,
1.994119
],
[
2.969249,
2.597399,
-2.917881
],
[
1... | [] | null | null | null | null | null | null | 6.688181 | 2.974995 | null | CO_8241200667715531959518168 | 8241200667715531959518168080846069115289635415534250615006892124039920207313104450382068111214487857004184361497268623511917337583191296619246422927607764 | 96666518927966961898843473574205973109198605708728314853292102645945860973758117089248793804815327604757329584839877660054574651373570231363335597490507 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84439,
2.88794,
-0.25075
],
[
0.45758,
7.40892,
0.91022
],
[
3.84715,
3.70978,
2.87487
],
[
4.65864,
5.12071,
0.13894
],
[
-0.27466,
-0.42313,
9.44496
],
[
-0.11822,
8.55763,
6.25133
],
[
8.82313,
5.00608,
... | [
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_5245"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3468043295960223848094813 | 3468043295960223848094813299171750836624457652112929883290440930402247934817037895150420490585282096746810119493222166472489945405001623891907091386930202 | 2025-04-16T20:56:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.225882 | [
[
-1.976373,
-2.180632,
-1.442413
],
[
-1.587728,
-0.165593,
0.032802
],
[
-0.342831,
-2.654324,
4.52869
],
[
0.650897,
2.551692,
0.68357
],
[
-1.811972,
-2.708059,
0.473968
],
[
-0.82866,
-0.03735,
-2.017651
],
[
1.... | [] | null | null | null | null | null | null | 7.773163 | 3.050868 | null | CO_8106871317145944877672445 | 810687131714594487767244508432658076802613426652262870434010817324760082377669311668408131435048010681199303071646686385744193243064569644509121039602353 | 9119326495232426087241103056242492634643684441732868711658063516594728901999038656537712775543649263549254572117151256793093737507532395010788649475409399 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17053,
2.67888,
9.27851
],
[
1.05243,
7.63291,
0.47725
],
[
4.57195,
3.81275,
2.45326
],
[
5.33227,
5.3182,
-0.02461
],
[
0.73679,
-0.23741,
8.80622
],
[
0.18704,
9.15166,
5.2765
],
[
9.03814,
4.7985,
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_3724"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3468785365107294364166690 | 3468785365107294364166690744740060155152697723262195682930215800769894114806538537839432995753318966308728016540064076034338774213174520304900364662411664 | 2025-04-16T18:52:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.308256 | [
[
2.221567,
3.384589,
-3.98995
],
[
-3.701485,
-0.303585,
1.282336
],
[
2.651319,
-0.154562,
1.705431
],
[
1.935445,
-2.033797,
1.094332
],
[
2.298871,
-1.837151,
-1.827338
],
[
1.896807,
3.242227,
2.364097
],
[
-2.3... | [] | null | null | null | null | null | null | 9.112615 | 3.147149 | null | CO_6345470155033955726308347 | 6345470155033955726308347638186577292522140310103987516775441258019625652122410867401213896685163783221290729328855666425629017244611940630887137739509651 | 548132890380236749089501665185899639292233735170894891988379830389669536765124610099061890556805718124715678150638715361664956960791084974092953194276905 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.67856,
2.38753,
9.11217
],
[
1.0382,
7.24734,
0.36803
],
[
4.15499,
3.82783,
2.69547
],
[
5.0506,
5.23871,
0.25294
],
[
0.01341,
9.14228,
8.36808
],
[
-0.14593,
8.63907,
5.45871
],
[
8.8734,
4.59384,
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_6328"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3463678333825933786714124 | 346367833382593378671412438528083500839906602516759748158286159352999362692455119418606150830004291083170287660812662231477337815907895446033565274055930 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.653089 | [
[
0.130778,
-1.315496,
-2.616693
],
[
-0.497903,
2.318759,
1.534311
],
[
9.645323,
2.038007,
-5.972801
],
[
4.699712,
0.528713,
0.917276
],
[
-1.241471,
-0.092898,
-2.585072
],
[
-0.023208,
-0.314309,
3.273168
],
[
0... | [] | null | null | null | null | null | null | 11.526495 | 3.12089 | null | CO_1306738287008039033591121 | 13067382870080390335911218778251000334371140670671527589425456295488746356372342755571699933710126174055960314573697890109223242749948436611310426040906817 | 3806701964117545504383448591101312242688620143622235399859319137922867008706271874571654151940653311251952157961385786107287276003093234694304856606979670 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87225,
3.01681,
-0.09011
],
[
0.64664,
7.21598,
1.2334
],
[
3.88358,
3.84095,
3.01998
],
[
4.54549,
5.18282,
0.41802
],
[
-0.18233,
8.94035,
9.10776
],
[
0.08741,
8.43721,
6.22818
],
[
8.81997,
5.05733,
-... | [
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_4757"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3463072617802037475900314 | 3463072617802037475900314843011118316622661475555962593142272816714366247834408967785676251499143176411822864719535766047724021565387822810745198537414915 | 2025-04-16T18:03:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.856222 | [
[
-2.138885,
0.967893,
3.096948
],
[
0.664281,
-0.172135,
0.615892
],
[
0.012337,
-2.422746,
-0.537292
],
[
0.713713,
0.346813,
3.046922
],
[
1.088415,
0.444658,
-1.115898
],
[
-2.892084,
3.82334,
2.366038
],
[
-0.29... | [] | null | null | null | null | null | null | 5.346047 | 2.726155 | null | CO_1187259901147730245460462 | 11872599011477302454604628214865761096515218392826722906000589251286073158281011507909899065068271088443352048440322324942288747276942308779284225665623244 | 6293618652849713719912592971629516086036446125088958188375903517715438807410210581698026283067261404705365310664306274694898160545654251372773824109258299 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98744,
3.14356,
-0.16309
],
[
0.04668,
7.6176,
1.50045
],
[
3.88908,
3.95868,
2.79344
],
[
4.62829,
5.21731,
0.17344
],
[
9.11128,
9.13254,
8.91209
],
[
-0.22658,
8.92545,
6.37239
],
[
8.55969,
5.52534,
-... | [
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_2926"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3466067542126931505321138 | 346606754212693150532113854483299056653661841440285020511525658883028020858941400545392680961412980429927193699695682672298328830541037616411873772076495 | 2025-04-16T18:52:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.914269 | [
[
3.055268,
2.177544,
0.03066
],
[
0.696277,
-1.306264,
1.364806
],
[
0.68377,
-2.076425,
-2.128378
],
[
1.153269,
0.932064,
-1.166382
],
[
-2.961308,
0.753469,
1.193124
],
[
-2.21226,
-0.014308,
3.835601
],
[
0.2780... | [] | null | null | null | null | null | null | 8.534198 | 2.995748 | null | CO_5169093083629640174143045 | 5169093083629640174143045332437474705073079889950274617996620620670718632073728158263489238587275931354866328024767927594344367218650765838838569966023521 | 6202450291081568191998855169557949776767528804681960217329223044098108873611516341298704013337781368496350116240967879966931101047066320168521750861893540 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11732,
3.04106,
8.80718
],
[
1.27419,
7.84426,
-0.14832
],
[
4.46108,
4.37532,
2.63678
],
[
5.30338,
5.82376,
-0.03562
],
[
0.36608,
-0.13873,
8.47215
],
[
0.24261,
9.07512,
5.02437
],
[
8.93172,
5.41895,
... | [
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_2016"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3466109840654172379104910 | 3466109840654172379104910995779426839752680542856894084660311745237072497945744085497864291936861242142162340389273342265511648520527363420654194598655563 | 2025-04-16T20:59:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.096188 | [
[
0.16758,
0.955351,
0.938005
],
[
-0.056897,
-1.575529,
-1.471587
],
[
-0.090128,
-0.667679,
-0.387969
],
[
1.359044,
0.815571,
-1.88794
],
[
-4.461353,
2.682965,
0.871246
],
[
-3.219274,
2.33492,
-4.982896
],
[
2.8... | [] | null | null | null | null | null | null | 6.37533 | 2.451435 | null | CO_5146700012033452373707954 | 5146700012033452373707954789482915051114368407442202307910681312446806443445377449516676387478986749030441398889272664525851999798830078737497071240366178 | 6340560386337303768648481244277328741084238162727155882438326079488467168828260734861987801585230088762432428882736263083076187115102648472851241403694694 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14738,
2.95949,
-0.33162
],
[
0.34352,
7.43734,
1.278
],
[
4.00003,
3.90557,
2.73652
],
[
4.85645,
5.18903,
0.33744
],
[
0.05685,
9.09325,
8.94375
],
[
-0.01666,
8.59711,
6.32268
],
[
8.97118,
5.21191,
-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_2373"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3481963397452219028086233 | 3481963397452219028086233057430646891426074867820295816958190443287290400113004421485150041132887743760559288202016919756429811196249669162619138750589201 | 2025-04-16T16:56:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.564045 | [
[
-1.346962,
-0.832335,
-0.128008
],
[
-3.159411,
-2.833,
0.439037
],
[
-2.995136,
0.388471,
0.917662
],
[
2.497384,
-1.34789,
6.126183
],
[
0.251335,
-0.73489,
-0.005056
],
[
-1.385438,
5.095982,
-1.170053
],
[
1.58... | [] | null | null | null | null | null | null | 6.912218 | 2.86362 | null | CO_1111026497758552340986138 | 11110264977585523409861385405064507331071612367639582181415217494650617152607912413494837997754353844245571702793333715132379620259022648350805406386381232 | 11818226354504552079660951039352055338005890156482127669326405795303236065346756631244793773037625811233131337525994649272403065212023289065077854103409020 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84838,
3.4349,
-0.15908
],
[
0.32738,
7.73549,
0.89593
],
[
4.05645,
4.25034,
2.78327
],
[
4.75774,
5.88049,
0.31731
],
[
-0.32886,
-0.16244,
9.53231
],
[
-0.26239,
9.04204,
6.13435
],
[
8.59049,
5.60834,
... | [
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_950"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3481825694729927566535573 | 3481825694729927566535573089977517084025752679956785403207438474303827589849946081325146924142297157801141688099393484081328147467800244993658463147299012 | 2025-04-16T20:48:21 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.363728 | [
[
0.957091,
1.559041,
-2.311035
],
[
0.768731,
-0.391106,
-0.807735
],
[
-1.218768,
1.112799,
-3.190655
],
[
-1.023828,
-0.660499,
-3.515895
],
[
-0.484824,
-0.441196,
3.928872
],
[
-0.83823,
0.501853,
-1.632016
],
[
... | [] | null | null | null | null | null | null | 6.790584 | 2.779559 | null | CO_1098008965766135632430667 | 10980089657661356324306677084721282319289153527935791473510464909596448110990240744734701959216328612688964954838984067431134229612970695516669572329435777 | 5885396701246602821391778134691941820090579495652256176420671270641407589924446206702298151086586555650119026920331205298143497463455048927155457144142165 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22086,
2.90913,
-0.31463
],
[
1.1546,
7.14179,
0.73412
],
[
4.31201,
3.84037,
2.76877
],
[
5.32068,
5.31146,
0.27779
],
[
0.54236,
9.00837,
8.61427
],
[
0.46502,
8.68459,
5.83825
],
[
9.34388,
5.17613,
-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_7896"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3481898522213528884340256 | 3481898522213528884340256651723945742922327945890761154633015226321143715312592852980496234317758547536253265615179026220412201820058448352723433525357089 | 2025-04-16T18:35:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.57625 | [
[
2.067886,
-0.672949,
-1.918655
],
[
-0.557197,
0.086337,
0.752904
],
[
4.950914,
0.598842,
-2.974746
],
[
-1.005722,
-2.991034,
3.954324
],
[
-0.159943,
0.731307,
-0.183469
],
[
0.106254,
-4.997829,
-0.379116
],
[
... | [] | null | null | null | null | null | null | 8.053811 | 2.959579 | null | CO_1067644201137777721755099 | 10676442011377777217550994177809903593644802757540296676704885340684261220490276366975429006101453432885228532727129801116741267674706190973708278176974951 | 12677789103251446600084035745466862875899082793054108604323687920395158681601000688305748538231169260066549871151032611439012767579273434845982874756524037 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.50445,
2.786,
9.1396
],
[
0.69636,
7.72727,
0.16161
],
[
4.03686,
4.24911,
2.69387
],
[
4.78334,
5.74446,
-0.24638
],
[
0.03471,
-0.39211,
8.57576
],
[
0.1712,
9.11103,
5.27528
],
[
8.47089,
4.97406,
8.59... | [
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_9245"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3477224263026223781632413 | 3477224263026223781632413357165818199909964900041373722545805454428855567458562602542594313721180474281424284545810087339548172783678215719492055548389333 | 2025-04-16T21:51:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.416322 | [
[
-2.099116,
-0.317351,
-0.90913
],
[
-0.783449,
1.828428,
-2.742307
],
[
1.025095,
-0.369443,
-1.171947
],
[
2.278204,
3.739472,
-2.204633
],
[
0.235513,
-1.282442,
1.51265
],
[
-0.474702,
-1.090847,
0.28562
],
[
1.... | [] | null | null | null | null | null | null | 7.767466 | 2.728431 | null | CO_1864948998542915923078970 | 1864948998542915923078970218138776087401314908222062237252004213993792040497845827171096318360770711971500440565934217465064282660202362064678291727542925 | 11148328996736839561274769048587095298161356189793918947672736884084341047535650370387499493281417633180349584993855061106399530331376357903769344275962157 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98495,
2.93029,
9.1183
],
[
0.79609,
7.93517,
0.34309
],
[
4.25056,
4.47105,
2.53069
],
[
4.99693,
5.4163,
-0.32821
],
[
0.22228,
0.12889,
8.7794
],
[
0.12706,
9.32332,
5.30636
],
[
8.54291,
5.49952,
8.79... | [
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_8070"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3488259102513909355462439 | 3488259102513909355462439847742404374808430160423562906531830410032313892990402495715543213032109154911258381718367342477841056104581984665859595318706701 | 2025-04-16T18:52:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.71049 | [
[
-0.840094,
-0.608975,
0.353048
],
[
-0.807668,
-1.01021,
0.36357
],
[
2.16239,
1.492102,
-5.151065
],
[
-3.910655,
-0.662457,
-0.159026
],
[
0.466009,
1.261228,
0.697322
],
[
-0.168126,
-0.652897,
-1.953134
],
[
2.... | [] | null | null | null | null | null | null | 6.461938 | 2.948263 | null | CO_5778491204483205854330290 | 5778491204483205854330290390921681448758939410694148825884487378356234359350780862042381885004152074271903919185879753112102874731569567938207726735838487 | 10566215640781748570740465198141412810128866451549778187916285501859812190369835715123937568975893601595011412014623697493041866090673431650914518848194965 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0893,
3.24392,
9.32138
],
[
1.30526,
8.02507,
0.29172
],
[
4.1518,
4.26683,
2.87152
],
[
5.35804,
5.94924,
0.38892
],
[
0.12266,
-0.21699,
8.61037
],
[
0.43145,
-0.29811,
5.70243
],
[
8.98806,
5.38313,
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_1457"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3485532777257218344594198 | 3485532777257218344594198109555848100616397741785524975426656231890842458261495368440562105367494242652699812267107029409368520218034873913182543968362421 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.785319 | [
[
0.150139,
2.027242,
-1.073922
],
[
1.787056,
5.890095,
-1.844902
],
[
0.829535,
1.159744,
-1.944886
],
[
-1.518908,
1.04471,
2.796446
],
[
-1.285272,
1.290769,
2.301541
],
[
0.908871,
0.322373,
-0.620745
],
[
-1.93... | [] | null | null | null | null | null | null | 6.823747 | 2.986592 | null | CO_1336030536958406316249474 | 13360305369584063162494741008689353821206039012984025951038211435159884161194636925084162333373896863190722679806464861362981474034317912356437526010196055 | 4666234966546599944748572243522995975432172959750985653400994475716265407579320294725110734889116221071561253851490361644793697564392614591613043956431575 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08102,
3.02469,
-0.20452
],
[
0.42892,
7.37495,
1.37177
],
[
3.99382,
4.00869,
2.88952
],
[
4.96806,
5.27099,
0.27601
],
[
0.09736,
9.16307,
9.1059
],
[
0.2944,
8.71647,
6.34019
],
[
8.96074,
5.25986,
-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_2810"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3467389558099084075043628 | 3467389558099084075043628893441487807104116196950040521204699814559840655563230358712684848976029615734561533958357521418706811718250557486574970879045922 | 2025-04-16T15:09:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.702257 | [
[
1.027255,
-3.683836,
-2.090251
],
[
1.685596,
0.357393,
-1.584943
],
[
1.085425,
-0.449246,
0.593624
],
[
1.926695,
-1.21347,
-0.754187
],
[
2.252568,
-2.326252,
0.561526
],
[
-1.03202,
3.143567,
1.307329
],
[
-1.8... | [] | null | null | null | null | null | null | 6.466761 | 2.434988 | null | CO_7135941031022370171855807 | 7135941031022370171855807997501861414600211079982000039345825204125049293091056164429490354966801543093593243833153195910975975631755273961770863386092225 | 868854757470588851361381406955335886127111895865842483405276499536964864943927851925859081541510400768288913394888241963491699582064960523819232753999388 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08025,
3.7491,
-0.21154
],
[
0.09364,
7.77284,
0.9812
],
[
3.80843,
4.14267,
2.72921
],
[
4.75478,
5.76668,
0.30696
],
[
-0.23553,
-0.12347,
9.45795
],
[
0.09255,
8.98193,
6.11298
],
[
8.34547,
5.22996,
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_8229"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3467614053785152491578906 | 3467614053785152491578906018746511276889897450389533378983087731190984549644321328080629013897005039528580840545576141799007883232519106119022040316977075 | 2025-04-16T18:03:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.771185 | [
[
2.491997,
0.098164,
-2.385879
],
[
0.571995,
-3.22915,
-0.397989
],
[
0.151126,
4.622491,
1.550811
],
[
3.795292,
-2.062926,
1.220665
],
[
-1.604157,
-0.046856,
-0.727831
],
[
1.607834,
1.233223,
3.636747
],
[
2.99... | [] | null | null | null | null | null | null | 7.038058 | 3.013275 | null | CO_5372125633848337235935391 | 5372125633848337235935391853133671147881248963131357871938661830709241322822150464084593226193691430036514649723901598303312776826028213437564260851504945 | 2826024355269224633193975001266493398387688249436973590853896808988473734400365958368257131162433655311093752674873630746181532478936759426010821922990187 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.25965,
3.78132,
-0.35235
],
[
0.88714,
7.87258,
0.47491
],
[
4.09808,
4.38114,
2.67708
],
[
5.11167,
6.13047,
0.22966
],
[
0.28401,
-0.06561,
9.03062
],
[
-0.16803,
9.2807,
5.57986
],
[
8.77311,
5.33912,
... | [
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_6086"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3467703615635291157553770 | 3467703615635291157553770475167021737967803854676958117513786731270980121789141580464936085803025099925547055717359121758770965274602951503804066182533565 | 2025-04-16T17:56:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.034155 | [
[
1.591882,
-0.63264,
-1.01194
],
[
1.731819,
-0.602897,
-1.756008
],
[
5.408392,
0.235354,
-4.629899
],
[
2.161298,
-0.305875,
3.221501
],
[
2.472339,
-3.277295,
1.270543
],
[
0.260072,
-2.928183,
3.141472
],
[
0.91... | [] | null | null | null | null | null | null | 7.65829 | 2.914181 | null | CO_1062011857389845631606444 | 10620118573898456316064443950445785133393105231628389462080270140881879556996856917916928949786708655358399778220905695431493718961644444944535451171374817 | 5768436215155382597082660751644588610728513798416342063126256529129150557670854830480359858095993725971798397443321699841217257379454750169729624600022 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45092,
3.25622,
9.36269
],
[
0.993,
7.6968,
0.73688
],
[
4.29174,
4.11539,
2.64924
],
[
5.37562,
5.82501,
0.1866
],
[
0.20424,
9.22979,
8.46579
],
[
-0.0517,
8.65427,
5.62453
],
[
9.24089,
5.29357,
8.5504... | [
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_7989"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3473076475656421882715381 | 347307647565642188271538187153626244466319809900811993798024121475345175332174401589184442198417335541521758200806142685412405874419882514553588207610579 | 2025-04-16T16:03:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.297532 | [
[
-0.280598,
0.202433,
2.008997
],
[
0.106154,
-0.63374,
-2.92177
],
[
4.796954,
2.606191,
1.028534
],
[
-0.236153,
-1.565128,
0.000668
],
[
0.497078,
3.046755,
-0.51621
],
[
1.881063,
-3.807352,
2.670698
],
[
0.6931... | [] | null | null | null | null | null | null | 5.555257 | 2.633532 | null | CO_5391670723136428607134009 | 5391670723136428607134009714270751543047656169799780385971184574906013710530268004993130062755965336358460373289473236416893449337257393462951372932387772 | 12503587290405598776184711319449252803019304988984660132418396337539234278478145290285911038409715868939781284577462576371398626658657962305460923630013198 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54976,
3.62466,
-0.09747
],
[
0.82187,
8.00583,
1.47521
],
[
4.06988,
4.2717,
2.88061
],
[
5.20044,
5.73777,
0.55352
],
[
0.11322,
-0.44076,
9.77316
],
[
0.27221,
8.72672,
6.30778
],
[
9.1821,
5.93914,
-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_9061"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3472716515852095249691169 | 3472716515852095249691169667992953748175332826453352370026747548780986631613969616806742090425066446819050818830415184642247365928584704666611410505332753 | 2025-04-16T15:09:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.818814 | [
[
-2.778761,
-1.462968,
0.124961
],
[
1.227975,
-3.974385,
0.90989
],
[
-3.421775,
-0.40976,
2.00153
],
[
3.659377,
0.1455,
-0.257645
],
[
0.772372,
-1.959267,
0.389922
],
[
0.373121,
-3.888058,
-1.400322
],
[
-0.588... | [] | null | null | null | null | null | null | 8.260752 | 3.017771 | null | CO_7696665954564812018000097 | 7696665954564812018000097594068222325052834762339406807339600218388722202242287890208178631031786841358215272848657452311241125379869063300557600849728054 | 786693366555089467148242668464529220041115125306475380323922528344472395065478546952291991769116038584698229160740450200232084599064639250593711819092890 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.70001,
3.19392,
0.01759
],
[
1.02307,
7.66978,
1.0929
],
[
4.31832,
4.05616,
2.73211
],
[
5.14004,
5.40845,
0.32739
],
[
0.36177,
-0.42418,
9.5118
],
[
0.31368,
9.10648,
6.08412
],
[
9.36513,
5.55334,
-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_9430"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3472239864332497258573065 | 3472239864332497258573065804912172519512553710744558510801251916886947296433972442661247111509108086004262585013425659155297798086481834139067102263792313 | 2025-04-16T16:26:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.681192 | [
[
-1.295651,
-0.648575,
-4.610084
],
[
2.494983,
2.631395,
-6.582586
],
[
3.730887,
1.7917,
-1.509979
],
[
1.187817,
-0.455542,
3.466836
],
[
-0.391989,
0.692845,
0.538714
],
[
-0.497392,
5.407417,
0.806975
],
[
-4.0... | [] | null | null | null | null | null | null | 7.925638 | 3.278525 | null | CO_6060670430264811979950294 | 6060670430264811979950294777922237794033541677314378167581142756876892265597741051941011951544403522729282169875066788427772339074230549414441776877824645 | 5578023534192716583755076780389692595330735822918966535803109018646847884808491884579758395614321396372113697308267653064803918180125132800409041575951370 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4076,
3.84135,
-0.14058
],
[
0.89914,
8.03442,
0.67002
],
[
3.93043,
4.32471,
2.84182
],
[
4.88658,
5.8449,
0.10055
],
[
0.71417,
-0.16183,
8.8043
],
[
0.34751,
9.0088,
5.45438
],
[
8.78362,
5.52715,
9.04... | [
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_8741"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3471598979856847525575155 | 3471598979856847525575155895144246098136388023472234586631890472587304292468960485799991759984401418178289743270719430078557229557925323393587715069373566 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.260062 | [
[
4.129293,
-0.053578,
-2.5733
],
[
-3.296539,
1.13135,
-0.459961
],
[
-1.311329,
1.760053,
0.706267
],
[
0.866996,
0.979563,
-4.637911
],
[
0.932806,
-0.783294,
-1.548543
],
[
2.757828,
0.41554,
-4.983237
],
[
-3.51... | [] | null | null | null | null | null | null | 7.339627 | 3.135026 | null | CO_9768744247966116064872442 | 9768744247966116064872442827710740845796166457613954672497986105146381160732845182504838504081870555808049093442759898812048783611664957019582748274973022 | 9969337500261998565738289937837266590444235755694123656539219998543694251197889015528250698319739070747702049421482262046707234443616746266504275803787250 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12168,
3.19942,
9.07971
],
[
1.39194,
7.63361,
-0.20034
],
[
4.5338,
4.29782,
2.49959
],
[
5.37685,
5.82477,
0.02547
],
[
0.13815,
-0.12794,
8.6576
],
[
0.15409,
9.11754,
5.21534
],
[
9.07511,
5.4311,
8.3... | [
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_2003"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3471223486587563924835423 | 3471223486587563924835423194257455570754420030301462427495455730147106926164400668666797162961720393848293715979845729530626842208714848622788746149930141 | 2025-04-16T18:28:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.142385 | [
[
-1.684567,
-0.981918,
-1.340004
],
[
3.544029,
-0.236036,
1.427291
],
[
3.85369,
-3.459628,
0.895729
],
[
0.986758,
0.299385,
1.287363
],
[
1.042136,
-3.078804,
0.52364
],
[
1.725678,
-0.888257,
1.070262
],
[
-0.53... | [] | null | null | null | null | null | null | 7.485321 | 3.054615 | null | CO_1181854948772558035761692 | 11818549487725580357616925892566996296600685198452889335442798682111273432605940829757312714806709453241504332893673777038884558650792791935745543162492500 | 10573008057394864512288324819784412096812354752746150078051778192623820885029681058204499077138399144252233771506124216088970730807703837006111117007111896 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15285,
3.20063,
9.31893
],
[
0.8871,
7.88814,
0.77406
],
[
4.35289,
4.48211,
2.60925
],
[
5.37287,
5.96527,
0.14769
],
[
-0.15812,
-0.30899,
9.17982
],
[
0.15819,
8.86868,
5.76288
],
[
8.8132,
5.27016,
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_7519"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3470183978520375941159956 | 3470183978520375941159956091287602176127563172903604162496521586454472635300752086017811912236067454125490988098530458472886422488314174893237776048302738 | 2025-04-16T16:28:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.875414 | [
[
-2.765872,
-0.15532,
-1.519556
],
[
-0.820033,
2.368901,
-5.629308
],
[
-1.725922,
3.28444,
0.731146
],
[
-2.025914,
-0.160084,
1.929496
],
[
1.344441,
-0.964538,
0.420038
],
[
0.868572,
0.139997,
-0.880467
],
[
-0... | [] | null | null | null | null | null | null | 6.976823 | 2.846937 | null | CO_5355673261502704383730475 | 5355673261502704383730475139348860327825484913955533841013774195498012227273507363855077388278611380315917935056851607605260023541117928002196423860186109 | 9919822575693535358637189494390342053371987738670233014897267588061481804714195170561913582415676738472914323475056602736682579357525071278791363137200879 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20647,
3.19004,
9.02421
],
[
1.37476,
7.64915,
-0.11831
],
[
4.54341,
4.28987,
2.54546
],
[
5.37529,
5.84871,
-0.0353
],
[
0.18441,
-0.11128,
8.59711
],
[
0.17823,
9.11092,
5.15921
],
[
9.02005,
5.49528,
... | [
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_2006"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3476760751539498804197717 | 3476760751539498804197717016478618595380500762096960481964102128035730835307378299500654941710046460913441781790871235423929260508384260450440026125246229 | 2025-04-16T18:47:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.490227 | [
[
0.41022,
1.168885,
2.02772
],
[
3.500737,
1.598307,
1.304812
],
[
0.263849,
-3.903437,
3.086468
],
[
0.967739,
-2.997641,
-2.284949
],
[
1.047545,
0.08604,
-0.936263
],
[
-0.237052,
-2.599861,
2.979095
],
[
0.46001... | [] | null | null | null | null | null | null | 7.427239 | 2.914327 | null | CO_2657736233986274225730086 | 2657736233986274225730086063861163861298231958147243477809433778005671582472677717368240699232022718824863574721002429244974646731839366877673587723219807 | 2887773557863994576002787584770802883212320657890660471209163235879916715664105429875866073628659295372871479714833083946716183425541663000238467325381959 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31742,
3.70078,
-0.43051
],
[
1.11099,
7.74391,
0.55505
],
[
4.10146,
4.36625,
2.57683
],
[
4.91246,
5.80685,
0.19294
],
[
0.43279,
-0.38301,
9.0106
],
[
0.26583,
8.91984,
5.48315
],
[
8.81977,
5.36214,
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_5708"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3474618381461162830872920 | 3474618381461162830872920222080810452505420171877684732658342733522477577024780522541323174977134425516308324813435390423747638324277894890707905850435685 | 2025-04-16T16:05:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.176511 | [
[
1.538155,
-1.530158,
-0.761506
],
[
-1.411933,
0.134133,
-0.739978
],
[
-0.59374,
-2.198754,
-1.533737
],
[
-1.238825,
-0.353893,
0.418523
],
[
1.527008,
-1.362624,
0.7602
],
[
-0.984534,
0.569738,
0.60489
],
[
0.4... | [] | null | null | null | null | null | null | 7.009964 | 3.157912 | null | CO_6190971372764638614930506 | 6190971372764638614930506942831301596264292242718542787948099512691263617086660280883507488584655802437931403430483358293409338547265315423950518377788600 | 9561403489711920879418101342243874087588567900459783272068837488533038073304398798872426725909677850046385264419566756909278669965796362346234113751388794 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22815,
3.20695,
9.31429
],
[
0.86842,
8.29221,
0.49639
],
[
4.29019,
4.39165,
2.67934
],
[
5.23997,
5.79427,
0.21874
],
[
0.14725,
0.18172,
8.78849
],
[
0.2261,
9.23162,
5.40436
],
[
8.96657,
5.43969,
8.7... | [
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_5095"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3478337979998176903617131 | 3478337979998176903617131494869503060137731301022926930678940192250904291200781949987852568230386234589741968725184622257103881306812640959415285654492960 | 2025-04-16T20:50:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.515319 | [
[
-0.246968,
-0.884916,
6.902644
],
[
1.88669,
1.979669,
-2.330562
],
[
-1.630808,
-2.030988,
-1.391748
],
[
-1.220261,
1.308949,
-1.328587
],
[
0.573445,
0.131657,
-2.603486
],
[
-0.609148,
0.981137,
3.536257
],
[
1... | [] | null | null | null | null | null | null | 6.963517 | 2.9819 | null | CO_1120132998971682780664222 | 11201329989716827806642224241419347004130157562816716689622262810816628994517343379441582897438768256934418651443176411306786147889464182137175860070646790 | 13079810637035928192746611725290452176118262384383953231351705162085029409669884608740461502758141238739494431664871275360968105241982062902838075450023217 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.60989,
2.89879,
8.88556
],
[
1.47924,
7.51885,
0.15157
],
[
4.9245,
4.20759,
2.48887
],
[
5.9066,
5.50518,
0.05959
],
[
0.34039,
9.26694,
8.12621
],
[
0.66316,
8.63117,
5.23805
],
[
9.40772,
5.04098,
8.35... | [
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_753"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3478310777953629319080740 | 3478310777953629319080740926616028267085866193433558195128175161768370878822588735590641675783049244348382986492643755713879485247653602647249980799349132 | 2025-04-16T15:42:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.013806 | [
[
-1.893557,
-3.10101,
-0.761309
],
[
1.839551,
-3.562194,
4.341756
],
[
-3.511161,
1.901156,
1.290918
],
[
0.994054,
-1.026234,
0.297743
],
[
0.185292,
1.518666,
-0.213125
],
[
0.161322,
-0.445123,
-0.645709
],
[
4.... | [] | null | null | null | null | null | null | 7.947786 | 2.957032 | null | CO_5015066789989725278868441 | 5015066789989725278868441858453185003095205539630427191199680838074982481477675389963639943915000961396313637015800498087668403035910989772286521846785132 | 6738120732809275358962826782822784836422480600146089169214615769850478830464829283489880697535950143555306530433055319851498238552691063080792118533215593 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.29788,
3.00623,
9.40568
],
[
1.2095,
7.56334,
0.14901
],
[
4.55362,
4.18435,
2.34028
],
[
5.46058,
5.67137,
-0.1691
],
[
0.33553,
9.27963,
8.23135
],
[
0.22445,
8.57675,
5.49332
],
[
8.84022,
5.09717,
8.4... | [
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_6256"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3479743579508377553933174 | 3479743579508377553933174405800553306277296334836334342084241367417183836878042936280279167778437501520909913814667734191005205050084913773541820109181201 | 2025-04-16T17:39:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.954103 | [
[
-0.438627,
1.677663,
2.618694
],
[
-0.782569,
2.683642,
-2.840175
],
[
-4.710176,
-0.647973,
-3.860055
],
[
2.161544,
-0.670122,
-2.403291
],
[
1.112776,
0.84411,
1.15404
],
[
0.407333,
-0.411704,
-1.338058
],
[
-3... | [] | null | null | null | null | null | null | 6.221471 | 2.912862 | null | CO_6497526725210373480048942 | 6497526725210373480048942709552001374201597257897304113008552861343417581113844529697959265380243171446208201054817874342620213321585734097457335684445248 | 7028144391229897637317286584012660391305045201552740609175199868768007958263130144251583681550699480322867027866365869151103435087779087547025120533032794 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93542,
2.88902,
-0.27348
],
[
0.37081,
6.99749,
1.42525
],
[
4.02177,
3.63512,
3.06093
],
[
4.65007,
5.16232,
0.50269
],
[
-0.34077,
8.7172,
9.19666
],
[
9.64863,
8.49287,
5.96096
],
[
8.90209,
4.91881,
-... | [
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_5916"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3482722112609327500300109 | 3482722112609327500300109420786222424562956668829621190722065593507237811733332518302344225232547680869479450940337149398890555019033261436563055525991042 | 2025-04-16T16:30:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.395143 | [
[
4.143535,
-4.409282,
-1.968563
],
[
0.552186,
0.779163,
0.080523
],
[
0.518584,
-2.825147,
0.497668
],
[
1.840381,
-0.887573,
-3.843275
],
[
3.53465,
-4.817493,
0.231263
],
[
-4.834355,
-3.924478,
-2.126238
],
[
-1... | [] | null | null | null | null | null | null | 9.583662 | 3.19991 | null | CO_1300988407729916161221707 | 13009884077299161612217072695020239965413120189945889875688031985405560768541561285713407067148974856365327161992574834942005279622396175852533355124160767 | 13381704834392438753011755718738384364848641531690259532228845222015872448937983889708893569872790470525796081949426825260275252664911140325230993817196351 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78796,
3.24561,
9.16547
],
[
1.29535,
7.70317,
0.2927
],
[
4.44946,
4.51785,
2.68323
],
[
5.29287,
6.19683,
0.26954
],
[
0.66414,
-0.13629,
8.71633
],
[
0.45164,
9.24428,
5.31215
],
[
9.06723,
5.10912,
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_6206"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3494946568126725818241738 | 3494946568126725818241738601231394902132266063737286818941411881855929445234897357257116135064617840886725108935541753460722877675017200690590483946052602 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.531741 | [
[
-4.18488,
-1.735417,
3.300542
],
[
-2.998547,
0.143267,
1.054609
],
[
-1.723055,
-2.429254,
-2.346804
],
[
1.685111,
-0.295532,
2.064606
],
[
-3.750869,
0.247825,
-0.933514
],
[
0.332788,
0.8095,
4.964135
],
[
-0.3... | [] | null | null | null | null | null | null | 7.557299 | 3.104546 | null | CO_8526902413769466094707448 | 8526902413769466094707448462789682165874855370075243291165428459107012053602175878357410393917759110809305560296825622826663614442684351606240329006282307 | 5346452221437497757078346203336846308524400026086803628581048593365395964989904104568557350272729623276718875411315604511899944011184342179548396928184796 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45282,
3.7746,
-0.14957
],
[
0.73413,
8.149,
0.75022
],
[
4.07377,
4.6923,
3.06692
],
[
5.06713,
5.79383,
0.51442
],
[
0.34209,
0.25112,
9.19654
],
[
0.18925,
-0.32786,
6.26875
],
[
8.92768,
6.02319,
-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_7596"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3494094905994781362680593 | 3494094905994781362680593813216808850118680199685279340041420497075173444374836441854458471211448047941951106950706256084222490559794845346136392846898643 | 2025-04-16T16:07:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.186994 | [
[
-3.179008,
-3.862044,
2.338804
],
[
2.747585,
4.458129,
1.548552
],
[
1.469127,
-0.36637,
-0.927034
],
[
0.818245,
0.426266,
-3.27554
],
[
3.222759,
2.488524,
-0.310541
],
[
0.495567,
2.429526,
2.258108
],
[
2.1626... | [] | null | null | null | null | null | null | 7.00278 | 2.934983 | null | CO_4460482419730601388015430 | 4460482419730601388015430666864518467399717790812518720340457521831137809770115861396603546273129681700026740117810993270442818450968454999812171580537413 | 5521452286950257122437479503730149466893661041881729980220175115025071502793943671190077000274715577362580240296569071895694355537611782824217301091170500 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9723,
3.23036,
-0.4023
],
[
0.42031,
7.24192,
1.12782
],
[
3.68419,
3.96576,
2.95292
],
[
4.57329,
5.14477,
0.48975
],
[
-0.31635,
8.94382,
9.04642
],
[
-0.21216,
8.47706,
6.0462
],
[
8.79617,
5.29256,
-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_7773"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3494392701084335736834499 | 3494392701084335736834499745970951584012798748114764766690550121524276194017968784444885812140255343144971764675772343204654275166517595055463390029738210 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.039419 | [
[
-0.72735,
-0.460214,
1.75438
],
[
-2.649932,
-3.005049,
2.958663
],
[
2.274009,
-1.010156,
-4.515048
],
[
-3.510171,
-2.683956,
-2.919816
],
[
-0.934274,
-0.588017,
-0.795536
],
[
3.703509,
3.682733,
-0.413867
],
[
... | [] | null | null | null | null | null | null | 8.964048 | 3.251109 | null | CO_4075098215721160715986396 | 4075098215721160715986396061529835571475856043671487280289290660891163227736956768869270327225139531315852440831461039496976947937201041578378663193790290 | 372536117024862853392017125942436756511907656507635821227058826307188478033173483526935808167050457480605867786117056928697248665275839931872730177353936 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81503,
3.29319,
-0.27006
],
[
0.10177,
7.40001,
1.19943
],
[
3.87437,
3.9174,
2.87632
],
[
4.4502,
5.2197,
0.1121
],
[
9.50697,
-0.46524,
9.52553
],
[
0.03863,
9.25224,
6.4466
],
[
8.61844,
5.47377,
-0.19... | [
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_3513"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3487486955044585486657690 | 3487486955044585486657690455081393751271455128525944112930695247895398406678401863873455063472926887169880679451131051787137717669275976827403330392042649 | 2025-04-16T15:42:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.418504 | [
[
0.460287,
2.179607,
2.435582
],
[
-4.955864,
-2.743641,
-0.327874
],
[
-1.633948,
-2.432677,
-0.844187
],
[
0.267065,
-1.003207,
0.98046
],
[
-2.015367,
-0.590738,
-0.730839
],
[
2.806456,
-2.430589,
-1.521257
],
[
... | [] | null | null | null | null | null | null | 5.915193 | 2.828514 | null | CO_1335130704301891758984357 | 13351307043018917589843572691271973717234977726789849660428909083029488903463194460731500345786979241710826012015537722770898813027994460338596460425598594 | 7432589192556601727317390210178931606204472507261539288737908773738510641454687389809585160102233786403665982927661926659657665870688829404018861313777715 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12856,
2.91304,
8.94123
],
[
1.61192,
7.66508,
0.17585
],
[
4.539,
4.262,
2.48609
],
[
5.39313,
5.80277,
-0.00871
],
[
0.71731,
-0.44476,
8.42971
],
[
0.17208,
8.75304,
5.21267
],
[
9.03588,
5.06707,
8.58... | [
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_3795"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3487041134089515106379624 | 3487041134089515106379624901047259389350375735213256804089982867957523635369373643216258913871282486735230427978805370053361786743315686466536491008155208 | 2025-04-16T17:32:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.790044 | [
[
3.273721,
-1.549015,
0.493903
],
[
-1.992187,
-3.291557,
-0.864205
],
[
0.238459,
-0.193235,
-3.143625
],
[
0.028181,
-1.907561,
-3.415949
],
[
2.54285,
0.455046,
2.139332
],
[
1.61501,
-2.21204,
4.493955
],
[
0.07... | [] | null | null | null | null | null | null | 6.065149 | 2.945027 | null | CO_2273952634003993181666064 | 2273952634003993181666064690122710174171986780723785876541343084678528293095457455572396393090449503896290367703258139004959151542799020542550743152596868 | 9377809539443927318739647513875516056523392317568785101226939065662725398066216518570756983182625107429025582291937459991151677545920582191612217028861200 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.56061,
3.56055,
-0.43277
],
[
0.3332,
7.54433,
0.72588
],
[
3.73572,
4.12224,
2.88912
],
[
4.48961,
5.82273,
0.29881
],
[
9.35979,
-0.4729,
8.80722
],
[
-0.31033,
8.69324,
5.85328
],
[
8.34959,
5.16197,
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_7063"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3493605740040508826837284 | 3493605740040508826837284359484243729879562414592947837158549834657772814639398664197618116901007525855114075718063700935304120450816044910291424129163146 | 2025-04-16T18:35:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.229618 | [
[
0.4684,
-0.292902,
1.353845
],
[
-4.019983,
0.231404,
-2.300166
],
[
1.536137,
-0.156728,
-0.372485
],
[
1.698623,
1.203284,
1.670911
],
[
-0.85966,
-2.226297,
-2.893631
],
[
2.562939,
0.922955,
-0.52307
],
[
-1.17... | [] | null | null | null | null | null | null | 10.78981 | 3.138669 | null | CO_1421697135031890032555013 | 1421697135031890032555013715873179825474862176468369986490733870929726523152159272658665619151954637613546323153145406277186590199701872313960573082030177 | 377645298419524351954439842535831811701960134105471309937571549721393480271707763452612860849109194195606339769825423699482073850491695873274507327278860 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.39089,
3.44577,
-0.36122
],
[
1.2607,
7.51289,
0.67821
],
[
4.26037,
4.08165,
2.6779
],
[
5.20994,
5.45753,
0.13102
],
[
0.50646,
-0.31485,
9.05682
],
[
-0.04236,
8.77784,
5.68188
],
[
8.97394,
5.15406,
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_5735"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3501421516995969404244108 | 3501421516995969404244108786906166961152563922416491047958880980445355970131661703608222612739764358030900202837247622401799802512328600116958793944997586 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.98063 | [
[
2.15957,
1.757466,
-0.603627
],
[
-1.122566,
1.179936,
-2.081517
],
[
-2.052723,
-1.255663,
-6.025995
],
[
-1.380471,
-2.423192,
-0.443449
],
[
1.235328,
-2.335177,
-2.31023
],
[
1.725901,
0.122305,
1.3061
],
[
0.4... | [] | null | null | null | null | null | null | 6.488681 | 2.686819 | null | CO_8709052546947713889174388 | 8709052546947713889174388740459915693296760968936421509594485752366369646010303105857464890700014920525739854040022724450770657981868312993977554322245632 | 9408395785008367306920137582277576485288414939839529326263469680603221620354011979849369633058923667304521760644274926988370594458653775121013679235657466 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37992,
2.81442,
8.81771
],
[
1.64453,
7.39476,
0.14893
],
[
4.68223,
4.24495,
2.63047
],
[
5.86796,
5.70405,
0.01583
],
[
0.75467,
-0.2396,
8.75042
],
[
0.39217,
8.89644,
5.24792
],
[
9.45199,
4.77887,
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_701"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3508773000823418973175696 | 3508773000823418973175696292819118826799683084364560351430275275243347306298398770656518619514407721219165418345212416957995600112291498447685730518458021 | 2025-04-16T20:22:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.530335 | [
[
1.176541,
0.327908,
4.499644
],
[
0.497028,
-1.274088,
-0.000014
],
[
1.177081,
-1.065559,
4.14986
],
[
-2.239881,
3.250193,
-2.01401
],
[
-0.420199,
0.856942,
-1.526535
],
[
-2.740588,
0.154155,
-2.391409
],
[
0.5... | [] | null | null | null | null | null | null | 11.074676 | 3.014638 | null | CO_5851852526493838690827343 | 585185252649383869082734341464789423168149933818471135766686726319610382775089992310361331510374059219428518175608767381765676420993392948740025567207287 | 13132933311093163770761416063617880525609642013353507875382546870384584725293356709447044331127922856978801568610809768382726100630151720878759660531477293 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20063,
2.70022,
8.94215
],
[
1.19078,
7.63571,
0.20504
],
[
4.48379,
3.84481,
2.42396
],
[
5.30734,
5.3048,
0.00308
],
[
0.32002,
9.18276,
8.11966
],
[
0.30383,
8.93352,
5.07863
],
[
9.03245,
4.98511,
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_6770"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3508830332734715901097075 | 3508830332734715901097075367376840541094761566184200883979811595170802411407354988034246070980024829303227517909659746913931643128349910730080210434297690 | 2025-04-16T17:29:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -461.538582 | [
[
-0.992839,
2.125688,
-0.181445
],
[
0.71219,
1.757542,
0.250164
],
[
-3.790205,
0.701387,
-1.664217
],
[
2.798969,
-0.975769,
-1.233856
],
[
-2.202245,
0.582406,
0.700708
],
[
0.543853,
-3.245705,
2.86116
],
[
-1.6... | [] | null | null | null | null | null | null | 6.617365 | 2.512043 | null | CO_1307483952115562565856695 | 13074839521155625658566952064366908541696973812415814343157906849542391908003964337891353818800834995844630041123150196414836766007848633873019221681879351 | 13101025955277410000248711263674629618792959514022267938037303012740286122958841567953242388563972586338896181093057381369961222293676293674033391537245849 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10883,
3.04038,
-0.23416
],
[
0.81374,
7.22058,
0.90357
],
[
3.92056,
3.77417,
2.859
],
[
4.70743,
5.36982,
0.32871
],
[
0.07597,
9.0579,
9.00693
],
[
0.01766,
8.79471,
6.0932
],
[
9.05306,
5.19481,
-0.43... | [
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_1158"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3508542759923192300311336 | 3508542759923192300311336547958781284663344310991628652098832209907474805993887388068180310866012436945143124853272129877275713771044300054255460800880398 | 2025-04-16T18:34:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.306893 | [
[
0.227745,
-2.718671,
2.112216
],
[
0.306369,
0.006066,
-1.192557
],
[
-2.161358,
1.161414,
1.699946
],
[
-3.005586,
2.420608,
-1.109034
],
[
0.967085,
0.120691,
-1.454845
],
[
-2.724601,
3.707909,
2.37492
],
[
2.11... | [] | null | null | null | null | null | null | 8.843783 | 2.624113 | null | CO_1238741177064468650179210 | 12387411770644686501792109550126295079618520612211984775451458830621055812947471452514507712909448304425921040829081390403717947371178922393419541185390145 | 2852671342852696237469097348543334276765604249955242318482813942324887574843093976794765337172551698718605013046182425922466633239515469572625757711600296 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83136,
2.78443,
9.37757
],
[
0.94174,
7.53707,
0.63681
],
[
4.35325,
4.09559,
2.85923
],
[
5.19768,
5.44358,
0.31873
],
[
0.36107,
-0.34014,
9.17654
],
[
0.41912,
8.75741,
5.779
],
[
8.69518,
4.97634,
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_9369"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3504495088742523249816185 | 3504495088742523249816185422561801098848845736819487780161208878336625862686445344154268480265432097068799205906731192273278116852116397094860183601664311 | 2025-04-16T18:11:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.356856 | [
[
2.483159,
-0.896269,
-2.226419
],
[
3.190492,
-2.856696,
-2.657117
],
[
-2.506221,
3.01008,
-0.039453
],
[
-1.42817,
-0.326858,
-2.211401
],
[
2.15975,
0.163555,
3.370854
],
[
-0.93949,
-2.557814,
-8.406099
],
[
2.... | [] | null | null | null | null | null | null | 8.836716 | 3.522311 | null | CO_6090395535841663564894626 | 6090395535841663564894626660653378413032408348847588249891975755764892515545869657901354029830451417585877919318759589140861776014189483537991013647024299 | 1014819351032901249125500880684279204348039569577289324299893850097023912892986388630298013551019419835617512165848060726990293582932040938634951311376481 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.36614,
3.86597,
0.01481
],
[
0.74614,
8.22511,
0.8249
],
[
4.05218,
4.51032,
2.99857
],
[
5.00595,
5.86401,
0.56529
],
[
0.26822,
0.11468,
9.14583
],
[
0.21242,
9.40383,
5.97846
],
[
9.07359,
6.18891,
-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_7586"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3504221978496479353704708 | 3504221978496479353704708952927671326981599473766671713761924384617413774314597096451156675530421801763638495743980619336703496968966690854155900954212678 | 2025-04-16T18:54:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.052127 | [
[
0.538475,
-0.875017,
-2.211515
],
[
-2.36333,
1.13613,
1.612687
],
[
-1.090103,
-1.451795,
2.825045
],
[
1.445691,
-0.173427,
5.089352
],
[
0.100912,
-3.117576,
-2.417528
],
[
-1.605447,
-0.147651,
-0.411255
],
[
1... | [] | null | null | null | null | null | null | 8.802992 | 3.359063 | null | CO_4522176524200751142310968 | 4522176524200751142310968633271794664484120298520099876600839922877031437423791245576413383205481993557046763129899592100266909507303498199341478054955530 | 3733407918064431308140364130265605259650915705755198655953335114195457457596198204951355389444673323250605247964242907157733656372203085349950519438914211 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95089,
3.30598,
9.03744
],
[
0.79507,
7.99275,
0.13017
],
[
4.41464,
4.30779,
2.33198
],
[
5.20489,
6.04938,
-0.2706
],
[
-0.06636,
0.07845,
8.71546
],
[
-0.00925,
9.29471,
5.29625
],
[
8.85098,
5.45794,
... | [
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_5630"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3512883442788887985287987 | 3512883442788887985287987480037693725683151074557110089717920124447472017321028426733807798571953979628620494674098550401046285941067051462866078322821190 | 2025-04-16T17:27:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.711515 | [
[
-1.667053,
-1.626123,
2.772419
],
[
1.948735,
-0.485234,
1.014989
],
[
0.54382,
-2.077773,
-2.3615
],
[
2.681205,
0.390331,
1.644782
],
[
-0.74417,
-0.237294,
4.984025
],
[
-0.402577,
-0.479329,
-2.824074
],
[
-2.4... | [] | null | null | null | null | null | null | 6.442154 | 2.996799 | null | CO_1157066651270625593319315 | 11570666512706255933193157797365789583694359088138476787724086350124999292285275420634369797227553101749298233905668403108939954345300390833045192800922145 | 2786209875194439302180586229509110622826581934191208229299341313220094457041141044721460760825308058839891903884966928460920327400996860461387901899846003 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.53555,
2.92817,
-0.4407
],
[
0.94089,
7.23049,
0.78037
],
[
4.45339,
3.83588,
2.73381
],
[
5.12061,
5.17829,
0.18404
],
[
0.4131,
9.02163,
8.60897
],
[
0.38017,
8.71599,
5.85302
],
[
9.51662,
5.08113,
-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_7878"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3505469944675781388650265 | 3505469944675781388650265617754654982216195912683640052340235513079084857522699142559514438060969376103645079352128343705663101201658241819889090074036126 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.468552 | [
[
5.678362,
1.463637,
0.351435
],
[
0.136329,
-0.107817,
-0.588217
],
[
2.148883,
2.641727,
-0.058895
],
[
-3.463098,
-2.097457,
-1.006511
],
[
-1.014108,
-1.488505,
1.416858
],
[
-1.120174,
-0.838888,
1.323222
],
[
... | [] | null | null | null | null | null | null | 5.874482 | 2.679253 | null | CO_6154539745425458998316740 | 6154539745425458998316740733311047816774901911488298920885193949173148327241496264116318168871235740399471317535101575491021053972519215271233593383869872 | 1581814538115063727184674337658152950468499023486562192764160188246906218363016857756721747484083514090170862408675603819093760575134226008550812683424676 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08611,
2.95532,
-0.24634
],
[
0.74082,
7.32123,
0.86812
],
[
3.68995,
4.01861,
2.70544
],
[
5.04338,
5.20837,
0.17585
],
[
-0.20836,
-0.39707,
9.62881
],
[
0.43037,
8.84133,
6.14605
],
[
8.90778,
5.28725,
... | [
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_2205"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3505228635083833208929051 | 3505228635083833208929051419690862901453102200564306700871645352455444912172632006789596965857595909104215341792880672887558045430443112556896042111322955 | 2025-04-16T16:09:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.94875 | [
[
-3.606416,
0.82769,
-2.482021
],
[
-1.67614,
-0.771323,
0.561054
],
[
-1.305664,
-0.804241,
-0.478901
],
[
0.106313,
-2.028057,
-2.787541
],
[
-1.645986,
-1.83145,
-1.872032
],
[
-2.709993,
-5.159891,
1.714219
],
[
... | [] | null | null | null | null | null | null | 7.229682 | 2.798738 | null | CO_4122516548996222237283590 | 4122516548996222237283590558805222454713679533546587912165315541103345463935385579907141030330350460334166343699073799204219144544244900349208286324823079 | 2278816806851987451719973160379353788006943238893877723594611877026909015726919386121964235024978703234693604068001963280552028245566975898542804288527799 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8746,
2.86302,
-0.00087
],
[
0.608,
7.17023,
1.19812
],
[
3.96732,
3.68862,
2.92077
],
[
4.53772,
5.16634,
0.4479
],
[
-0.28899,
9.01873,
9.36351
],
[
0.09046,
8.58939,
6.44065
],
[
8.87214,
5.17418,
-0.0... | [
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_4727"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3509317251488503689907381 | 3509317251488503689907381611622468318070457572481941310120604238156713124499859782416724975506268887998990710759776611180681158359753035051599695558055070 | 2025-04-16T15:43:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.205313 | [
[
-1.438614,
0.678323,
1.536776
],
[
0.727242,
1.547486,
1.664612
],
[
-1.753862,
1.969052,
-3.236078
],
[
-1.514126,
1.298152,
2.036274
],
[
0.264,
-0.341049,
2.47195
],
[
3.207047,
5.368479,
5.627525
],
[
-0.623874... | [] | null | null | null | null | null | null | 10.592373 | 3.13333 | null | CO_4125351841249015641225344 | 4125351841249015641225344847597607703721543643542529170784439309827031203944129982142050976205586617149099798695003461967186136922063700323550769817350373 | 4743145074820013983962808121423745073672119547155347526303040482061710721333325124962589988076269740843269424986414785712251511980838730248049945744402934 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.45664,
2.51891,
9.05662
],
[
0.54548,
7.29558,
0.46502
],
[
4.11634,
3.96739,
2.71143
],
[
4.98939,
5.32179,
0.02413
],
[
-0.08378,
8.88069,
8.25291
],
[
-0.14802,
8.3707,
5.22316
],
[
8.60554,
4.77469,
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_9979"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3514985127992934071129041 | 3514985127992934071129041293703432938106865674193272567620710809080092099597149670536639590692228399360878990114834577508000601253502222110424050354933552 | 2025-04-16T16:43:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.551398 | [
[
-3.503586,
-1.88298,
-0.307983
],
[
0.685844,
3.093399,
0.203846
],
[
1.52407,
2.398456,
-0.534515
],
[
1.541065,
-0.966302,
-3.457239
],
[
0.525601,
0.836471,
-3.180696
],
[
-0.619763,
4.306373,
-1.444398
],
[
-3.... | [] | null | null | null | null | null | null | 5.877383 | 2.63433 | null | CO_1138061856711690665997695 | 11380618567116906659976951470691888853509622534552224786786854450251362043871289819914696585733498523723776817627397856320819793700038039362652596604086041 | 8692138616786808094077885246232374760832367219728760614389120142610578745206021969005470108142152475981877285236186468363816792262042036934720467114387271 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44251,
3.38322,
-0.3855
],
[
1.04976,
7.20111,
0.82381
],
[
4.21164,
4.0619,
2.85243
],
[
5.13281,
5.3853,
0.28896
],
[
0.38612,
9.15271,
8.99622
],
[
0.16777,
8.67459,
6.02347
],
[
8.92368,
5.07658,
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_281"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3513918416890626741891976 | 3513918416890626741891976495405357434669853396517843956631454177367669027477314475932307689054562536100854684312058649025212126275634538273152380360614018 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.186066 | [
[
-3.455464,
-2.642015,
1.018564
],
[
0.731408,
2.493868,
-0.616164
],
[
5.85408,
-4.618954,
-2.575302
],
[
1.97517,
-0.622163,
-0.206101
],
[
2.192453,
-11.478108,
-3.089939
],
[
0.209596,
1.214979,
0.037963
],
[
0.... | [] | null | null | null | null | null | null | 12.087247 | 3.10181 | null | CO_1329657818453798691788376 | 13296578184537986917883766455264858462895416459216287658018248610070380947446722069401800378123917865704488849464836070726884354325990988142241171912683319 | 2383106682777528522522156695876398328736468296214015846584020823899638412340710299760543476255464897412614954489369315415210889113286613005048518792612827 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91453,
2.50404,
9.41439
],
[
0.16943,
7.50062,
1.2736
],
[
3.8589,
3.83546,
2.89478
],
[
4.85183,
4.99649,
0.15083
],
[
9.47006,
-0.60821,
9.38704
],
[
-0.09661,
8.44296,
6.36324
],
[
8.96303,
5.41478,
-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_2345"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3513035948730435852456807 | 3513035948730435852456807957827000937680557756461362163509882925689263137600264855452193216263533179082433737226317481686448753518119805652035858997047530 | 2025-04-16T15:46:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.217381 | [
[
0.86827,
-0.157922,
1.895989
],
[
-0.464301,
-0.818075,
0.756996
],
[
0.157492,
0.464546,
3.780151
],
[
-0.420495,
2.063674,
-1.195068
],
[
-2.675805,
1.482302,
-2.878304
],
[
1.981087,
-2.083257,
1.57858
],
[
0.29... | [] | null | null | null | null | null | null | 6.387535 | 2.604909 | null | CO_1208807099405478334119983 | 12088070994054783341199838125976660859598629444641077055481217925076245003970395192966957384970135908058427688594383958283049942467296476539403348960092881 | 10262604609385191040545169073789614971377546674848113732364738029370240589725624036039030306547001535213488425789224751697237024923960985838764402589976741 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21588,
2.85327,
9.26249
],
[
1.20431,
7.56213,
0.1741
],
[
4.34892,
4.09941,
2.69199
],
[
5.42961,
5.53915,
0.36375
],
[
0.41121,
-0.48264,
8.85146
],
[
0.1216,
8.76507,
5.36949
],
[
9.13578,
4.83712,
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_4319"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3513812761459468761159907 | 3513812761459468761159907229702493361541467014588941590050889979437852870640250751041844327136901808076274940795910719152603362655841067910719172459971266 | 2025-04-16T19:57:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.641287 | [
[
-1.443741,
2.088215,
1.880028
],
[
3.508541,
-0.38055,
5.369852
],
[
-3.183091,
0.772695,
2.982572
],
[
3.472089,
4.816366,
-4.284744
],
[
0.007926,
4.067279,
-1.331907
],
[
1.909276,
-1.983286,
0.969576
],
[
3.205... | [] | null | null | null | null | null | null | 7.322009 | 2.823786 | null | CO_1225348981901325467639142 | 12253489819013254676391420901428250187876387309183232699452147027774632540031379640584377222319496592166018392620187351868081696322640399997849090769394624 | 4324737733015156674181214302419715171089837278718910643333961160353366075641515726096234049723759082218570815456862551372612469900025764683359034140896674 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.67139,
2.89083,
9.4364
],
[
0.69486,
7.72401,
0.79136
],
[
4.03931,
4.25438,
2.60411
],
[
4.61856,
5.45721,
0.0668
],
[
0.1198,
-0.31833,
9.46396
],
[
-0.10705,
9.02284,
6.02776
],
[
8.25283,
5.39188,
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_4573"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3517089867884570126713854 | 3517089867884570126713854243630507265897533004972809960362959957070387005709915721632546712819102944190372979052823942495485218336226036423473389564497337 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.28928 | [
[
0.867034,
-2.256833,
-0.973917
],
[
-1.261347,
0.354914,
-2.794982
],
[
-1.917825,
-3.392496,
7.342875
],
[
0.472576,
1.859544,
0.089355
],
[
-0.135404,
-1.239042,
0.701289
],
[
0.004175,
1.487648,
3.750007
],
[
-0... | [] | null | null | null | null | null | null | 8.312935 | 2.782014 | null | CO_7087948024258278286605452 | 7087948024258278286605452414969735852083298620810949294551112036262120072030563584558873266128797149575756720660414849850894745992712695327857612631536329 | 12921364522983348415046878552641668795535431511439140863902221973029164118573154802770422886505457462672241880417162144563498330125873030009569826137044322 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9941,
2.39502,
9.05141
],
[
1.0135,
7.30858,
0.17301
],
[
4.30426,
4.00259,
2.48655
],
[
5.20466,
5.0957,
-0.07048
],
[
0.38189,
8.97142,
7.8837
],
[
0.03208,
8.46436,
5.06964
],
[
8.79374,
4.61271,
8.444... | [
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_7406"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3517769681829755093414950 | 3517769681829755093414950417640537794827752844011306840235392276325624168001708951974341838708648557828318658546322200725281707671594938660791100243812879 | 2025-04-16T17:25:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.785029 | [
[
3.580905,
0.919289,
1.458562
],
[
1.310169,
0.781065,
-0.974191
],
[
-0.68611,
0.304199,
-1.538183
],
[
-2.46346,
-0.778912,
1.083267
],
[
1.195438,
1.524904,
0.313238
],
[
-1.053579,
1.217524,
-2.448977
],
[
1.111... | [] | null | null | null | null | null | null | 7.853696 | 2.929827 | null | CO_3307730808559811946297329 | 3307730808559811946297329585591721562724865603550996568568850007784648776648050191895405788631183725033398800690662683758293111476760636962512155314374915 | 11531192945422559304479796044348582088556531456098973967681067121154459754796922355405747886120219866697559063616975014313472174268651093229353612743909247 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27449,
3.01418,
9.33866
],
[
1.23315,
7.46725,
0.44679
],
[
4.38522,
3.90916,
2.72345
],
[
5.4116,
5.69578,
0.21253
],
[
0.28613,
9.06613,
8.296
],
[
0.1111,
8.42098,
5.64293
],
[
9.22225,
4.98449,
8.5925... | [
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_222"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3517722036491342348885225 | 3517722036491342348885225827626498048368208601953947258754220248329295715709578311897975708739075272178303755571408192084018100087641925706600418601299189 | 2025-04-16T16:08:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.060617 | [
[
2.452534,
1.011906,
-2.038961
],
[
-3.331292,
-2.22129,
0.711251
],
[
-2.013307,
0.123924,
2.3536
],
[
-2.160584,
0.248012,
3.110227
],
[
2.71485,
1.995772,
-0.723349
],
[
-0.716113,
-0.031548,
-0.065561
],
[
-2.97... | [] | null | null | null | null | null | null | 7.995009 | 2.856519 | null | CO_3677057139917425980711733 | 3677057139917425980711733421366153810437515647347624939717426776470711975364517278255088765562617687656161281704321448934185492592222806508890149463545757 | 680070586012758897993214967725810989123050825920954208350203023210791925337144137967169864479736819981102320867147601313393688629535680092771760536529770 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5834,
3.55791,
-0.36569
],
[
1.13855,
7.87371,
0.23385
],
[
4.31635,
4.29221,
2.80016
],
[
5.14687,
5.57435,
-0.00043
],
[
-0.00082,
-0.24093,
8.8743
],
[
0.08277,
8.93889,
5.2686
],
[
8.82563,
5.23313,
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_2499"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3517342964997246334157958 | 3517342964997246334157958589881999283187926838098345790421486217582900355632612158649737591380730101190390704469267370332375172965026158814583123331119858 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.217028 | [
[
-0.827289,
-2.387326,
-3.36235
],
[
0.509047,
5.332368,
2.627182
],
[
1.979062,
-0.908166,
-1.964478
],
[
-0.36092,
0.632557,
-2.147291
],
[
2.563113,
6.785153,
-1.159392
],
[
-1.030555,
2.384159,
0.339066
],
[
-1.... | [] | null | null | null | null | null | null | 8.84302 | 2.914625 | null | CO_1141657776822161658855652 | 11416577768221616588556529143957511735068344957192109171940502896509679555700039315214972369267251890911529981554307955851172286415047516009175469649209544 | 7263748767657403461585916313593345152523146694683165737216213628736369930852640730623104161580572407708798816291249441986161595049588421274517664179591951 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.51671,
3.70398,
-0.30027
],
[
0.909,
7.57018,
0.37452
],
[
4.01762,
4.22268,
2.69561
],
[
5.07028,
5.784,
0.26137
],
[
0.05851,
-0.27807,
9.13697
],
[
-0.11271,
8.94891,
5.73698
],
[
8.76748,
5.32139,
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_3056"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3516724802984701861331359 | 3516724802984701861331359098279231681889974832398691790227739969831367989729689480836762237000884736466079747987256659399108977019259593759861982072593634 | 2025-04-16T17:06:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.552965 | [
[
-2.407774,
-2.075761,
0.977146
],
[
-0.263165,
4.01077,
4.001536
],
[
2.440269,
5.260903,
2.356306
],
[
0.206642,
-2.654184,
0.880498
],
[
-4.266904,
0.056588,
-3.218282
],
[
-1.145142,
-1.106386,
-2.002985
],
[
3.... | [] | null | null | null | null | null | null | 9.045683 | 3.279098 | null | CO_1068183211223629274420630 | 10681832112236292744206308052487623594903208379684959948517843054703644439545863803302322267797901609209849833906809862854823053173825855555992511137284936 | 6587880475833376949831412351136226927729500580623870184015624237987450083018466233369185177527690583967981806111064921749749307658443124160426765979924720 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12999,
2.88045,
-0.19085
],
[
0.61883,
7.13903,
0.95246
],
[
3.88495,
3.75972,
2.96241
],
[
4.94127,
5.13724,
0.44987
],
[
0.08031,
9.04944,
9.05194
],
[
0.05211,
8.41231,
6.18004
],
[
8.84868,
4.95278,
-... | [
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_4794"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3518153221639233372166019 | 3518153221639233372166019825032511463891819001099213298610486318547112023226614330119636020411862250093658734603475402875630264995333095511726359315238921 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.386359 | [
[
3.305952,
1.740955,
-0.469964
],
[
-1.207144,
1.15964,
-0.42157
],
[
-0.395947,
-0.389954,
3.714223
],
[
2.861473,
0.235368,
4.298731
],
[
-0.133663,
2.391528,
0.69014
],
[
-1.738315,
-1.467031,
2.111509
],
[
-0.20... | [] | null | null | null | null | null | null | 10.810117 | 3.085953 | null | CO_7481764112623564848183854 | 7481764112623564848183854603296458055473463245923642303516467320882390074076620176750406550585927228539076007188877322140168801691495745618047283811659703 | 8921914484680976535000807933727465513449350521373141449317546105814173217030367118514088908191162335186708041913603547638052716686265766450286981039911247 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23668,
3.68999,
-0.33774
],
[
0.85044,
7.6999,
0.4037
],
[
4.23092,
4.16769,
2.57875
],
[
4.82449,
5.81473,
-0.03228
],
[
0.356,
-0.30271,
8.91271
],
[
-0.10682,
9.21702,
5.53034
],
[
8.67874,
5.34478,
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_5504"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3492029588770665513651630 | 3492029588770665513651630071498256341736845401132911611847301250722837213323495375245366706077819582036089848216791064645624684042460999835934854331099746 | 2025-04-16T18:28:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.89732 | [
[
-6.31402,
-4.051161,
-0.621847
],
[
4.439597,
-3.631735,
3.710017
],
[
1.229673,
0.672938,
-0.92718
],
[
-0.22351,
-1.328059,
0.005532
],
[
0.815797,
0.103322,
0.165683
],
[
-1.097214,
-2.377284,
1.145522
],
[
3.89... | [] | null | null | null | null | null | null | 7.527646 | 3.115863 | null | CO_1166932906648210407484243 | 11669329066482104074842435457267165214606278152575314589258285236515424333003780072399429257092777252646838513877105076484257238799114872354860437255842770 | 10876224460040452630911940224691128871780365822681892967423592127227547218729805918597588800384986496576045752004466748955538002357964171829360598520267519 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22132,
3.25013,
-0.1009
],
[
0.82803,
7.32927,
1.17728
],
[
4.1434,
3.87535,
2.93953
],
[
4.90182,
5.52436,
0.52624
],
[
0.0503,
8.99688,
9.01144
],
[
0.1879,
8.64637,
6.20503
],
[
9.0129,
5.27554,
-0.267... | [
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_9494"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3498104402785162773608452 | 3498104402785162773608452610554588732338857802698169651475124985677028132415211087605401627341538459385180778964571988051025005398624573651843333655098265 | 2025-04-16T18:43:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.642254 | [
[
1.296595,
0.11599,
3.379377
],
[
1.555936,
1.26391,
0.711161
],
[
-0.628419,
-2.478803,
-0.329262
],
[
-1.403816,
-3.860347,
2.445819
],
[
-0.022021,
3.567817,
-4.030567
],
[
3.398816,
2.344871,
-0.25132
],
[
2.981... | [] | null | null | null | null | null | null | 6.707241 | 2.798887 | null | CO_2493303925657974812558308 | 2493303925657974812558308478998284025639526252280404458671988248397943771046047264142726342279306563591753898710691223744283174465561062223031892725736488 | 1422556651768909537330162760674757038984957616175738441943376609185631965082964415357496124029588265666932118735149415801012163028672181645001033674766995 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21072,
2.97262,
9.36214
],
[
0.74937,
7.60029,
0.69212
],
[
4.34998,
4.1346,
2.61754
],
[
5.42431,
5.8522,
0.075
],
[
0.33835,
-0.23012,
9.31903
],
[
-0.22231,
8.86315,
5.88041
],
[
8.82441,
5.23065,
8.90... | [
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_2130"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3495930269336601618566029 | 3495930269336601618566029469719397656129347910799214695641044759671946760596560445234518820385624850483915604357656195124787226065924376983085221064444539 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.612299 | [
[
-1.183251,
0.851548,
3.393986
],
[
-2.216035,
-2.554662,
-2.005444
],
[
2.633119,
0.926527,
-0.767886
],
[
0.622772,
3.94748,
-0.814564
],
[
2.136045,
2.945849,
-0.531379
],
[
-0.81278,
-1.635127,
2.358851
],
[
-3.... | [] | null | null | null | null | null | null | 7.736713 | 3.177243 | null | CO_2980746916951755237736594 | 2980746916951755237736594985728475957787089129263543308004504394842646344423529921935580413484872798934996851138317035569546896760078774929279871756431769 | 4780541221243906421149319327185578712433798166572361892114617612857757208692241214149972776861200328381654721266109827763513081825257032092705209328972807 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9378,
2.67769,
9.39422
],
[
0.60133,
7.56339,
1.1366
],
[
4.18694,
3.92015,
2.7833
],
[
5.0008,
5.43026,
0.12663
],
[
0.22955,
8.91352,
9.0191
],
[
0.22408,
8.72251,
5.90035
],
[
9.21975,
5.37023,
-0.5917... | [
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_1816"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3499692549513368082436244 | 3499692549513368082436244603392272262995955367316936352029003086789901207091334516638428969655233295066215908214072373506941273054962302800371362863994987 | 2025-04-16T16:25:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.532161 | [
[
0.41221,
-1.659115,
1.054834
],
[
0.640458,
-1.821868,
-4.486426
],
[
-1.792468,
4.337294,
4.938715
],
[
0.922596,
0.65256,
1.410996
],
[
1.083984,
1.092474,
0.113307
],
[
-2.910028,
0.672282,
-1.920389
],
[
-1.720... | [] | null | null | null | null | null | null | 8.258706 | 3.052526 | null | CO_9844273694369619597215843 | 9844273694369619597215843229585312861104972178957237475388415395743719641262242410326262837614243241772226942681798594197670741655282617050684884175708582 | 3395064637903656725834049810291102906641723368408962097039037524362503855787523640343054357309204079100671810547827818558685974691365436932988720393486812 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32517,
3.6501,
-0.38148
],
[
0.5944,
7.79544,
0.85138
],
[
4.07948,
4.10653,
2.44964
],
[
5.03865,
5.72462,
-0.04966
],
[
-0.11175,
-0.23426,
9.15184
],
[
0.13204,
9.18902,
5.80121
],
[
8.60224,
5.50076,
... | [
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_4550"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3500596193249004647199023 | 3500596193249004647199023606959396651042717055896048384146725985577200706170428613948609471458514386033360118409908352671120640303148844345485313999262406 | 2025-04-16T16:32:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.675344 | [
[
5.129659,
-6.699053,
3.122687
],
[
1.197017,
2.370594,
-2.880414
],
[
0.573591,
-0.458121,
2.056838
],
[
-1.422657,
1.942448,
-3.027543
],
[
4.48235,
-0.750391,
3.975442
],
[
0.056707,
0.645329,
-0.922394
],
[
-3.2... | [] | null | null | null | null | null | null | 8.996771 | 3.215441 | null | CO_8617575113537687391579144 | 8617575113537687391579144497482283411672405031961810388364575985852642120183276409794793954600851208542768089778316419439163082249606388390277490058630266 | 10371761627027918113213664169430140827685219193139665873926056509202739476156173011657985460598022663190792146833687942649950161371646422392902526648582210 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2016,
3.46199,
9.23955
],
[
1.08008,
7.8741,
0.53171
],
[
4.25641,
4.33005,
2.5659
],
[
5.39264,
5.92515,
0.09046
],
[
0.10452,
0.03702,
9.01759
],
[
-0.07091,
9.21553,
5.64497
],
[
8.86671,
5.56898,
9.02... | [
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_6120"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3520214126469169695324974 | 3520214126469169695324974183500947147499512919553599001984262230785971366904247478811185840094464998548369621868187427966886125470659470144180227195954560 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.009345 | [
[
0.307413,
-5.822495,
-1.365224
],
[
1.708342,
3.029564,
-2.568295
],
[
3.848184,
-0.587712,
-3.023579
],
[
0.802066,
-0.74588,
1.879734
],
[
0.737246,
1.048976,
2.921473
],
[
2.278083,
-0.007901,
2.760929
],
[
-1.7... | [] | null | null | null | null | null | null | 8.56643 | 3.08321 | null | CO_1028538319572629103397195 | 10285383195726291033971951328882111914308276794676903747917612931886502741514073436896252365565660087115620488351968952581623751318995095085920734311115017 | 9071703974109962937681182481575504937712492956667027479811657444606072465511787876524637867593106234563408766097971447201087715756412353317539693442683302 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.342,
3.57075,
-0.02516
],
[
1.04382,
7.52161,
0.92988
],
[
3.93668,
4.12143,
2.87105
],
[
4.9516,
5.63616,
0.15001
],
[
0.53007,
-0.38359,
9.45488
],
[
-0.11567,
8.83494,
6.32658
],
[
9.06691,
5.69159,
-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_7218"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3520866444789647743518214 | 3520866444789647743518214356599026968773421002624026423827068215799921037890565512239510750096467059966791808990730902379737019136350821361429175675171750 | 2025-04-16T16:23:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.231414 | [
[
-2.482162,
-0.47326,
2.663161
],
[
1.280955,
-0.412114,
-0.43042
],
[
5.029158,
-0.932765,
-3.780311
],
[
3.933253,
0.396126,
3.056726
],
[
-1.899297,
1.174751,
-1.705177
],
[
1.781684,
-1.534083,
1.813702
],
[
-1.... | [] | null | null | null | null | null | null | 6.360286 | 2.749046 | null | CO_8376535300087001794129118 | 8376535300087001794129118503031211812306805898202612231162241443587354689457392844000992591702471741448004782825533347888467647780960029182067301478769650 | 5037246829600818982518957684000428506395956933856272438294600995819433066778666509221734469700233468730210269557255320395142569319760652470589753653107275 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16832,
2.68509,
9.27686
],
[
0.95617,
7.64707,
0.60351
],
[
4.12781,
4.02486,
2.63311
],
[
5.12887,
5.47516,
-0.14737
],
[
0.37551,
-0.44134,
9.08005
],
[
-0.07085,
8.94179,
5.49245
],
[
9.07513,
4.88015,
... | [
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_3699"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |