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_7174985304640989045044709 | 7174985304640989045044709768106462452970434948549052611795247482576035053045833792795271175026943317466321958305210385457137552834035194179752101653858623 | 2025-04-16T17:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.175289 | [
[
1.734089,
-1.872787,
-0.781963
],
[
-3.884711,
0.519894,
0.59695
],
[
-3.333349,
0.197271,
1.728118
],
[
-0.208603,
6.586778,
3.467412
],
[
1.966835,
-4.521438,
-1.506278
],
[
-1.398486,
1.812232,
3.57425
],
[
0.17... | [] | null | null | null | null | null | null | 7.446617 | 2.781255 | null | CO_8133541921912544438009036 | 8133541921912544438009036800196794622402465281973227271114351367667441776516946132760655060619103958177198705795119537551830093442275520852158601574561554 | 2256200030792791541631251244062643647396649009172404901351303555408034401157640235593154923493756600765474000512511164428209209192474551319662669989322369 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92763,
3.42923,
9.06359
],
[
1.3828,
7.97486,
-0.09404
],
[
4.56929,
4.50068,
2.55536
],
[
5.24881,
5.93863,
-0.08212
],
[
0.34802,
0.31987,
8.55629
],
[
0.4269,
9.00254,
5.18445
],
[
8.76335,
5.6023,
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_5044"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7174470188145700887604321 | 7174470188145700887604321147332832956204584278925823420769408042120258172025904423853473389333801854646426564958521228152863240876707781469533024019547447 | 2025-04-16T20:40:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.181321 | [
[
0.984436,
2.822253,
-4.219873
],
[
2.552551,
2.347052,
-1.800189
],
[
-1.841383,
-4.241294,
2.644297
],
[
-0.363937,
-0.315357,
-2.801462
],
[
4.828787,
-3.21688,
5.622089
],
[
2.610082,
-0.814833,
-1.65172
],
[
-0... | [] | null | null | null | null | null | null | 8.079195 | 3.118721 | null | CO_1270713763471145044002963 | 1270713763471145044002963690100099381389657462163441910761678231697784441371049857965513196572037572819947517277529670077415809482407237302775853554761911 | 3794996956077713420708312471252729727025811660381603130652561009765508610548419438540832471914252541965576927366185873495043864624746450903975560692281892 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.26257,
3.46094,
-0.43487
],
[
0.7558,
7.90267,
0.63862
],
[
4.10169,
4.50831,
2.78925
],
[
4.92675,
5.5602,
0.15402
],
[
-0.00878,
-0.10468,
8.89019
],
[
0.10234,
8.88575,
5.68589
],
[
8.84487,
5.30823,
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_9707"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7189593587012851718462876 | 7189593587012851718462876877030758859184178775231566529125639033580697582833860740070734235274229834981770129637060321859847364015794897583383553945823749 | 2025-04-16T20:10:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.235885 | [
[
0.303207,
1.43506,
-2.972685
],
[
2.130467,
0.095642,
2.782277
],
[
2.02941,
0.148237,
-2.517023
],
[
-0.621896,
2.437116,
0.260497
],
[
3.037823,
1.164515,
7.608112
],
[
-3.02309,
0.76594,
2.523892
],
[
2.192804,
... | [] | null | null | null | null | null | null | 8.581582 | 3.001866 | null | CO_8542621274940165370267021 | 8542621274940165370267021470185394098361725682114130883603639002329569337070267739144202659481605423419303845616668439599379027050886601986316068648135303 | 8518522415301611961949337776219350078138534438361084721717685135948623954059688982743265276900451947021308976646482763419373337963423065164928042499820160 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91377,
3.23052,
0.21994
],
[
0.34696,
7.56857,
0.97922
],
[
3.58516,
4.26896,
3.21689
],
[
4.62911,
5.49579,
0.43797
],
[
9.59678,
-0.56712,
9.05175
],
[
-0.27003,
8.75911,
6.10642
],
[
8.76342,
5.43208,
... | [
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_3438"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7188290899833109829634097 | 7188290899833109829634097145641595725716952867214479511053885647729823834267486909188164848311900576789591573547366350820039478450714749264885883061668187 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.697994 | [
[
-1.155829,
0.374233,
2.480788
],
[
-1.1155,
0.152129,
0.023837
],
[
-0.517306,
4.551412,
2.616422
],
[
1.918987,
-0.190636,
0.293498
],
[
2.936873,
-0.008038,
-0.367574
],
[
-2.625924,
0.156579,
0.208658
],
[
1.289... | [] | null | null | null | null | null | null | 7.678919 | 3.00786 | null | CO_5542601130904472698162471 | 5542601130904472698162471899559084604974859564576028236590938745626218971934031006186799678441518921451341956513084184538802381169915561232015769856112234 | 4386674835538207952846110962812073834889588835984661367789495795257544968412657979675819618699952056392763110832816235477337405594045473203336274746333664 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77565,
3.00084,
9.0775
],
[
0.57375,
7.9497,
0.2617
],
[
4.16619,
3.92594,
2.40508
],
[
4.91079,
5.50705,
-0.16534
],
[
0.04663,
0.0386,
8.86389
],
[
0.17849,
9.15772,
5.37078
],
[
8.47485,
5.43212,
8.546... | [
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_9189"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7188913638660593492760845 | 7188913638660593492760845983561170299847513364473074276673815265253243435358868925229522519727773199834401787442544169714447859945212592866247473760864007 | 2025-04-16T15:43:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.517229 | [
[
-0.553818,
-1.712341,
-0.766196
],
[
-4.813788,
-3.515655,
-2.506961
],
[
2.823493,
0.762566,
1.168231
],
[
-2.055204,
0.276396,
0.589969
],
[
1.225359,
-3.36876,
0.801948
],
[
-1.141137,
-0.166007,
-0.483906
],
[
... | [] | null | null | null | null | null | null | 7.517336 | 2.523473 | null | CO_1239461914826611166195101 | 12394619148266111661951010080413534427960101758515923372798941899115424742413816824908522824054338598262051042634618308511828005815234073036616955507072493 | 567873227580509996222671154829527294158018912679757988701243873507881299018143348691442411150439427922469272517543202289822171453734005620350050002101030 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06433,
3.3066,
9.30237
],
[
1.26559,
7.8987,
0.51511
],
[
4.07078,
4.3953,
2.70483
],
[
5.24771,
5.89076,
0.10624
],
[
0.24601,
-0.02112,
8.9851
],
[
0.21864,
9.08225,
5.58102
],
[
8.92125,
5.37844,
8.624... | [
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_11"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7182010683671285342302970 | 7182010683671285342302970191020136505962171143046891863225881235716046335480204348649621131070235588049682361359729280554492713224537633223382920374455662 | 2025-04-16T16:45:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.726581 | [
[
-2.943733,
-3.888756,
1.17163
],
[
-0.104502,
-4.14438,
2.244869
],
[
0.038416,
-0.04462,
2.706493
],
[
0.373198,
0.930155,
-1.702478
],
[
-0.458717,
-3.869408,
-1.638647
],
[
-0.74161,
-1.468718,
-0.741932
],
[
0.... | [] | null | null | null | null | null | null | 7.055396 | 3.042763 | null | CO_1287509186755293190602179 | 12875091867552931906021799183489083025621017476219487486810661358743500462364177235404992112587372926129821138316133387139748837316592798886764273721863225 | 2035728488975591324611619375615793758899236716117575274710728861737925189113563788850795322276921548683457735674335921708597704391584946039161074579679091 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02152,
3.20479,
-0.30273
],
[
0.49796,
7.415,
1.34825
],
[
3.84521,
4.03651,
2.84476
],
[
4.82886,
5.31076,
0.46569
],
[
0.19016,
-0.53583,
9.71541
],
[
0.3545,
8.70997,
6.35745
],
[
8.86208,
5.40096,
-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_2820"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7196181167896477852862783 | 7196181167896477852862783595384636724174144976648990738188163204284864643867697276770260703285310215953030307323706849542392721400531967168537270047663569 | 2025-04-16T20:05:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.007867 | [
[
-0.901318,
0.247957,
2.180183
],
[
3.179958,
3.029375,
-7.042273
],
[
-1.613316,
1.72641,
3.878982
],
[
-2.849089,
2.652537,
-0.471371
],
[
-1.25399,
-4.091959,
-2.040074
],
[
1.168795,
-4.624427,
0.951895
],
[
-0.... | [] | null | null | null | null | null | null | 8.29957 | 3.163225 | null | CO_1750306328961060065747353 | 1750306328961060065747353583645129167562936268064213294098614697002050988352822642858788941045593579804913036168427411599957639568544371345032384061913348 | 2508228393187661520017760843693514922674938485366958215516639905513418746026080245074033737712429201568973029729772998660062539259537738663770193194988553 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31325,
3.21141,
-0.22872
],
[
0.35919,
7.15324,
1.03117
],
[
4.11337,
3.58066,
2.62322
],
[
4.95927,
5.39346,
0.27472
],
[
-0.18592,
-0.44024,
9.57246
],
[
0.07213,
8.8114,
6.06942
],
[
8.75663,
5.44717,
... | [
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_6427"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7196216125840406445005629 | 7196216125840406445005629677787742029794735203784931422125230599436505146466077952808275548762791012376436382397237084570549050451699064766806191478818281 | 2025-04-16T17:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.236598 | [
[
-3.546297,
-2.398062,
-0.331349
],
[
0.766592,
-6.764031,
0.860315
],
[
-3.740544,
1.92818,
1.674316
],
[
2.4296,
-0.322344,
-1.034314
],
[
2.773976,
-1.062065,
2.250177
],
[
0.37639,
0.63967,
2.529511
],
[
2.09168... | [] | null | null | null | null | null | null | 8.865335 | 3.043184 | null | CO_9489921004650299777858263 | 9489921004650299777858263742061355114028343406180292392444875107781164334247927811947775103326033146665416788897906748560995295922557338994098492869390893 | 11992104299908853099523307424956640554080545772852893606288820664433853244369817128794652474439473094683007595193165428834649134664002891493768840236695349 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04738,
3.64142,
-0.14313
],
[
0.73836,
7.55484,
0.94708
],
[
4.04198,
4.19895,
2.97345
],
[
4.71231,
5.76449,
0.54752
],
[
-0.30079,
-0.37973,
9.57366
],
[
0.08838,
8.47134,
6.01226
],
[
8.57166,
5.12544,
... | [
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_3627"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7191984856435564263333697 | 7191984856435564263333697165122277271313238123087445467491808805087701076271170955689405846836927487582378179492002422820578813991965113023395570078390333 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.805316 | [
[
0.640507,
-1.872787,
-0.296327
],
[
-2.002974,
2.925521,
-1.306686
],
[
1.252835,
2.22779,
-0.304606
],
[
-2.764058,
-0.677339,
3.872101
],
[
2.170757,
-4.092504,
-2.556594
],
[
2.388844,
0.871049,
3.821119
],
[
0.... | [] | null | null | null | null | null | null | 7.596933 | 2.754175 | null | CO_5000261107058779191698048 | 5000261107058779191698048627528657291935895614964329309365607683892706050950275049703318656466468041992579506445341308177702162160017098756619346749409619 | 6328288862035583095161990637710208101815191734831932306351774954340825898988662078700661485452800223938789466135603744380218759367749540185943575136294067 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08437,
3.5777,
0.29507
],
[
0.32992,
7.93591,
1.45218
],
[
3.85167,
4.22225,
3.04742
],
[
4.68353,
5.67727,
0.37697
],
[
0.08216,
0.7868,
0.07428
],
[
9.62776,
8.9595,
6.07678
],
[
8.90898,
5.76521,
-0.05... | [
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_6552"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7194830279642785882232951 | 7194830279642785882232951447647590451257050038270490334283766507040306715014350995392996415200156017087939669386093045654522504231088450032617801668512562 | 2025-04-16T18:07:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.338042 | [
[
-1.151711,
1.572884,
0.932657
],
[
-0.603699,
-3.394859,
0.44573
],
[
2.580057,
0.011617,
1.083874
],
[
-0.630375,
1.052847,
-2.090174
],
[
0.364692,
0.388818,
1.846467
],
[
0.873143,
0.453185,
1.343488
],
[
-0.447... | [] | null | null | null | null | null | null | 4.929547 | 2.324928 | null | CO_8488475911332065056837035 | 8488475911332065056837035975919587028826400925053749074881046298240542412503697436712869014558489619013827633738153035784212493131057613130467511577958170 | 5341380707933198445918544668633490297347617023826855958109875465875023545917487079246219266973828556939388437874217781337928166315032709056118957025072222 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85231,
3.16668,
-0.07036
],
[
0.26557,
7.60787,
1.14983
],
[
3.6131,
4.0321,
3.07338
],
[
4.43373,
5.38648,
0.62437
],
[
9.34143,
-0.49683,
9.33673
],
[
-0.25035,
9.10654,
6.42774
],
[
8.72256,
5.4707,
-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_396"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7200584590346456452575519 | 7200584590346456452575519752698669464011226693678307472824870350396177727190290964983579133163169933979540039126024953635044399642788609812970067898217771 | 2025-04-16T17:54:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.298216 | [
[
-1.605501,
2.616262,
-1.345783
],
[
1.988457,
2.237918,
-0.752265
],
[
-0.583532,
-0.6215,
0.24892
],
[
-0.265346,
-2.144896,
-0.404575
],
[
0.961848,
-0.959313,
3.325352
],
[
1.162381,
-1.463335,
-0.310936
],
[
-2... | [] | null | null | null | null | null | null | 7.735531 | 3.209069 | null | CO_6603268388703642961899294 | 6603268388703642961899294242787182571035981062326092875996317309500367683087713412580745138456919680503810727782105065921826186038038729717775589571717390 | 8355608096118943008427804961403767071427704816267421132158461426052931765869421855643994853635671915065174438855459942756379312609263511056837047226953580 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44762,
3.17709,
9.09602
],
[
1.23362,
7.75032,
0.2319
],
[
4.58227,
4.25259,
2.48539
],
[
5.82347,
5.96212,
0.08084
],
[
0.72672,
-0.42699,
8.51774
],
[
0.19616,
8.96071,
5.31252
],
[
9.28403,
5.33701,
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_1348"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7200903667184833146965623 | 7200903667184833146965623013898955202476582362349914163588889021790529367199058669174090181620674047726194997334545907948315497144077918854506789976987927 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.409972 | [
[
2.665093,
0.393734,
1.496872
],
[
0.389287,
-1.47332,
-2.706915
],
[
-1.110569,
-0.023092,
0.543447
],
[
0.810174,
1.790393,
-5.991613
],
[
-5.797779,
-0.803394,
1.473952
],
[
3.995613,
0.78647,
-1.486699
],
[
3.82... | [] | null | null | null | null | null | null | 6.325876 | 2.900801 | null | CO_2852700193996778730426390 | 2852700193996778730426390026778021790779550429054055705403075778137688069584354657038512320638819487706324113167888738792907179261559221351496335162190476 | 3014340740930508499066603278431958429590841847386411172874639494243234939934089556143944184741479286514446505082131641033280296973387484965202840751213051 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06476,
3.53989,
-0.37411
],
[
0.87728,
7.55079,
0.70837
],
[
4.09096,
4.1085,
2.84739
],
[
4.91673,
5.69701,
0.4208
],
[
0.06799,
9.23177,
8.60044
],
[
-0.05017,
8.77397,
5.75739
],
[
8.57191,
5.13182,
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_2444"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7195699829433520736419440 | 7195699829433520736419440093253448006035712112815470981459272838108503775983125360794209024192026216184134317424418172263059175705227888267601726910879300 | 2025-04-16T16:42:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.751142 | [
[
-3.214502,
-5.031652,
-3.358907
],
[
-0.025202,
2.840071,
-1.787655
],
[
-1.231237,
2.850735,
0.498339
],
[
0.119509,
0.34158,
-1.265269
],
[
1.775647,
-0.941234,
-2.517794
],
[
3.139577,
3.964202,
5.13912
],
[
0.5... | [] | null | null | null | null | null | null | 7.275634 | 3.071643 | null | CO_6189223382991742796258629 | 6189223382991742796258629784252303675592225331947872044093949040178745664375375071444945303430247097937377088132745779685254040400652532034305618649128742 | 3866919152281858709492030707895181638126799644968435231535901033986860476603408949629195573002286289053461650488199825795618600133945705731740622745774723 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77867,
3.1487,
9.23203
],
[
0.85612,
7.55474,
0.33202
],
[
4.21221,
4.13708,
2.53652
],
[
4.90857,
5.62855,
-0.0668
],
[
-0.17516,
-0.38873,
8.64984
],
[
9.53372,
8.67545,
4.74247
],
[
8.83849,
5.08383,
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_9273"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7195330162692233431708779 | 7195330162692233431708779308345904205598377631606076764617853048118885280401594442100466402055565283391431597876021736930696512763928099865802032978591585 | 2025-04-16T18:04:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.402648 | [
[
-1.169338,
1.296937,
-0.01897
],
[
1.699725,
1.797261,
-0.058511
],
[
0.744974,
3.413372,
1.926282
],
[
-3.379578,
-0.184782,
-2.267442
],
[
-1.067459,
-2.867223,
-3.233069
],
[
2.11576,
0.958214,
0.901289
],
[
0.1... | [] | null | null | null | null | null | null | 6.139333 | 3.179449 | null | CO_3109524300519969972077082 | 3109524300519969972077082343278544603289321730066412442470147787131954163675299958394255497188687157108515907968169799059832106554421035374105072389108669 | 2007195308640720014794403820308644685457913368560052836056539875237598139826661463407846409664776437713697254529462264777207684574195230183523895158945685 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15011,
2.71342,
9.0122
],
[
1.07605,
7.59282,
0.10904
],
[
4.27929,
3.92952,
2.62599
],
[
5.35394,
5.37559,
0.25369
],
[
0.59988,
9.28051,
8.0659
],
[
0.22737,
8.93572,
5.32142
],
[
9.02834,
4.83644,
8.64... | [
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_3753"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269358418273174888094548 | 12693584182731748880945485104574452598801929604853541607872662746094184598070417732715394990862561340004463396367419223616673862218679782500998502227463689 | 2025-04-16T20:35:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.168891 | [
[
-0.260945,
1.62041,
-1.678623
],
[
-2.279572,
-0.460983,
-1.303789
],
[
-0.93326,
-0.631861,
-3.723157
],
[
1.698254,
-0.991519,
3.161384
],
[
1.06333,
1.487423,
1.74426
],
[
-0.312428,
-0.882411,
-1.052302
],
[
-2... | [] | null | null | null | null | null | null | 6.831545 | 3.108876 | null | CO_1070227759557719559444373 | 10702277595577195594443732572564975446591316224436581517856897770251650506868339435347524768693558197957351367995198153132474916493561463690578492561420301 | 11928131176512893431150152861535361570316128829755765998019940875862514881936737936583110042726632115319955966718645704214003945444003306537708333717407113 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49738,
2.77795,
8.99446
],
[
1.50181,
7.61347,
0.24804
],
[
4.93369,
4.08193,
2.53414
],
[
5.86416,
5.59658,
-0.00434
],
[
0.2369,
9.21857,
8.10426
],
[
0.72499,
8.90162,
5.20906
],
[
9.45438,
5.03304,
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_744"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269300765172157766864492 | 1269300765172157766864492769637865880678610403278052108808599015513685633942206920176591064566585591868076938393112995989669009399229138100458633593951078 | 2025-04-16T16:32:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.212215 | [
[
-2.503721,
-1.286946,
2.737115
],
[
-0.118277,
1.695425,
2.393075
],
[
7.390927,
-0.902194,
0.700999
],
[
0.352388,
1.500635,
3.309194
],
[
-1.239149,
0.838351,
0.254784
],
[
1.195707,
-0.13706,
1.611876
],
[
-3.05... | [] | null | null | null | null | null | null | 7.478713 | 2.930231 | null | CO_9494654934873645661854744 | 9494654934873645661854744259794325426143824856495279270715412597086027907681799433419973289505761923944868652021950795245410409838296295138518482463904594 | 1881153037340641840899060448679264187569815336897645256575166937405544886999466564704074653423198929151597514507893412252118054976429812366786046028768507 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.51115,
2.81201,
8.76665
],
[
1.58188,
7.46842,
-0.00328
],
[
4.58693,
4.18063,
2.4665
],
[
5.80371,
5.67786,
-0.09873
],
[
0.70746,
-0.23327,
8.72171
],
[
0.45851,
8.79946,
5.26022
],
[
9.59257,
4.83809,
... | [
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_709"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269314304718420140936036 | 12693143047184201409360367419003984354371903116786261236664076748675333389329168501573550146131831282979863884343154160974098146671547144163903618056505069 | 2025-04-16T17:12:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.16224 | [
[
-2.943793,
-2.034446,
1.43095
],
[
2.931182,
-1.585949,
-2.578438
],
[
0.876148,
-0.646127,
-0.041018
],
[
2.043335,
1.138061,
-2.231614
],
[
1.508719,
0.278388,
-2.559634
],
[
-3.566258,
0.396565,
1.685969
],
[
0.... | [] | null | null | null | null | null | null | 7.418278 | 2.811444 | null | CO_1226565962916833695377196 | 12265659629168336953771963143570343644571989951346990452625010626020810607496966344810262580702294183679491112681851108453082020159322938814867022004194338 | 9340465241068784506652828029642826342845423989785956140086230840687343471963825603360318020120063881245756737724184590770342007056350314188794715214292231 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24775,
2.86747,
-0.22521
],
[
0.80194,
7.15302,
0.71396
],
[
4.07924,
3.74995,
2.87581
],
[
4.85351,
5.1052,
0.39339
],
[
-0.24337,
9.04883,
9.00882
],
[
0.09756,
8.55255,
6.06963
],
[
8.51032,
4.51766,
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_7818"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269524474793796859464137 | 12695244747937968594641373498635938533336722026228355524200457060940911419935786402456894085194683339183358004778256876649681984447003158180189018678869733 | 2025-04-16T16:02:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.546132 | [
[
-0.964617,
-5.806765,
-1.114654
],
[
-2.7651,
-1.519104,
-1.557354
],
[
4.896204,
-0.613116,
-0.4507
],
[
3.411721,
-0.587295,
3.524516
],
[
1.058041,
-1.582986,
2.134514
],
[
-0.214437,
1.562393,
-1.695942
],
[
5.... | [] | null | null | null | null | null | null | 6.401086 | 2.83973 | null | CO_8100517564725424274297876 | 8100517564725424274297876268652105102759386688086374470587938375723034718154504909741349068335492628194735793390265677427435487643075388283937335548724265 | 8794128010912188326032387845687583749384741773705523948796986744974005811518660065155325772246313539989568720100192854927074778518404086322658398769588465 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91784,
3.04375,
9.2609
],
[
1.22578,
7.7292,
0.38942
],
[
4.2876,
4.2697,
2.71903
],
[
5.11682,
5.731,
0.00275
],
[
0.18271,
-0.36309,
8.80674
],
[
0.29239,
8.85426,
5.51339
],
[
8.88442,
5.00994,
8.87511... | [
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_4928"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269735510303765960119296 | 12697355103037659601192966727282359518665906112541876647030828449701226522204028466400620918642882054608440255353245616398046963774229320204442242600500200 | 2025-04-16T21:31:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.642697 | [
[
5.408407,
3.048025,
-2.03167
],
[
0.118356,
-0.980591,
-0.199616
],
[
1.83901,
1.784874,
2.303482
],
[
-2.791981,
-3.673645,
1.26852
],
[
2.570504,
0.106917,
0.485402
],
[
2.056616,
-2.243986,
-1.626076
],
[
1.6495... | [] | null | null | null | null | null | null | 6.669289 | 3.044918 | null | CO_4173721300402221917199068 | 4173721300402221917199068237795177503389377148539903179533377389638983440654267859409787089094395490653265666595260909952435220017618862670592168001447705 | 1969203906662280437986408569408937344813896496980494140025871297394686562889272046631922380947372960368055847053471092057069651269390920757174252404226358 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87753,
2.6166,
9.05992
],
[
1.07292,
7.29687,
0.19135
],
[
4.1576,
3.81946,
2.47259
],
[
5.27619,
5.43647,
-0.23708
],
[
0.25655,
9.23191,
8.33286
],
[
0.34802,
8.72192,
5.39065
],
[
8.9654,
4.64193,
8.41... | [
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_7441"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269657950227305291724268 | 12696579502273052917242687860117399253870167566264489975232798114342275215810656360589839783060119113598689887441541776779302826550272448663419446535116417 | 2025-04-16T18:33:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.431509 | [
[
0.870058,
3.124944,
-0.83575
],
[
-1.121865,
1.485388,
-0.865744
],
[
2.643607,
-0.317403,
-1.040525
],
[
1.019662,
0.585203,
-2.602018
],
[
-2.214559,
-0.03296,
2.285821
],
[
-0.024477,
-1.712481,
2.462698
],
[
0.... | [] | null | null | null | null | null | null | 5.776088 | 2.774387 | null | CO_7234283606330716369873544 | 723428360633071636987354449930858617667806590994369399972887205472138804920129497303308939089237110990464135403957916452168092546742469182485006396046393 | 8792348999891966486284069743677529156507755914567960497842213628849103742617951050455863832507889200297594711349533075776755081392748956644000506534139751 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12953,
2.63641,
9.11108
],
[
1.11684,
7.41749,
0.13716
],
[
4.44461,
3.75341,
2.65151
],
[
5.14342,
5.36874,
0.0261
],
[
0.30536,
9.16103,
8.01977
],
[
-0.14889,
8.97962,
5.09179
],
[
8.79118,
4.90689,
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_6747"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270021015554064320033563 | 12700210155540643200335638262537478349834942056462832151974359217093604985035145697850264829527699124425669367938972939516612422779385517068228938181152254 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.214745 | [
[
-1.298774,
-2.079491,
-2.654093
],
[
-0.003745,
0.597142,
1.510389
],
[
-2.474646,
-4.572392,
-2.309927
],
[
-0.652055,
0.035298,
2.010368
],
[
3.813209,
-0.051413,
-4.562605
],
[
1.812729,
0.267051,
3.022495
],
[
... | [] | null | null | null | null | null | null | 7.162723 | 2.898539 | null | CO_2941808869055329210283566 | 2941808869055329210283566325229497078456388073105289869278301170703082402812251060453898989357871747603896017039216156581977243454179116666007220217387767 | 7825396682626552530332491236869778113889151526373745750144062830600399724580643041156075898105279688414474151502615474212137414749667112561825068854705422 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17743,
2.9072,
-0.06752
],
[
1.024,
7.07586,
1.04386
],
[
4.07818,
3.84468,
2.87929
],
[
4.83947,
4.84469,
0.24331
],
[
-0.00446,
8.9591,
9.27094
],
[
0.14839,
8.46997,
6.28035
],
[
8.95554,
5.36454,
-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_5858"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270034795660408819468373 | 12700347956604088194683730252258698495156418320016764974979248270027660829162433100026354217697367975799307261688216002849475348178040518972676141143479018 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.623837 | [
[
1.427729,
3.322986,
-0.546118
],
[
1.461717,
-1.159819,
0.785899
],
[
-0.670631,
2.371685,
-1.792781
],
[
3.453933,
2.491352,
-1.584843
],
[
-2.822041,
-0.945029,
-1.409774
],
[
-3.794243,
0.544012,
2.394163
],
[
-... | [] | null | null | null | null | null | null | 7.236544 | 3.066409 | null | CO_7798386430195077958793456 | 7798386430195077958793456160340733391051263917410041202868485866600354613309698053623525143039768882354512488074428075231890975054875501647620113130316190 | 10848685431583367540169798378527538037013227836327027572201515037792193515843997612649589859531344893743009971578628629726028779856338960933095676502407215 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2092,
3.06345,
9.22938
],
[
1.05452,
7.87561,
0.34919
],
[
4.60057,
4.14962,
2.62009
],
[
5.46424,
5.9497,
0.12915
],
[
0.22931,
-0.26753,
8.74715
],
[
0.27969,
9.05113,
5.24642
],
[
9.1337,
5.15208,
8.56... | [
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_2585"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269800945078664983290502 | 1269800945078664983290502014693668987014535577274624102296741388344958711026836230896064655605487690954817140317913127514800139951468419526661400071711207 | 2025-04-16T18:16:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.357836 | [
[
-2.229799,
1.155369,
-0.481465
],
[
-4.34117,
2.079931,
3.148453
],
[
2.496217,
1.590133,
0.611052
],
[
4.361193,
0.639089,
0.735232
],
[
-0.860401,
-2.482841,
6.069738
],
[
0.413795,
-0.550532,
-1.540167
],
[
-0.4... | [] | null | null | null | null | null | null | 6.614114 | 2.793836 | null | CO_6496148294472580368418615 | 6496148294472580368418615098635728632512738686361478510361796659929845103335364600974408785267369503433840891497014942966464653380027957146407956045021936 | 7459863926078495646297692093572577264043178588711829482807007658020067676898958400120255973713019405484664552478327555476332660120819850928148865193182716 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9633,
2.94846,
0.1393
],
[
0.93283,
7.05486,
0.90815
],
[
3.63422,
3.75499,
3.04966
],
[
4.58698,
5.18343,
0.63526
],
[
-0.22285,
9.02517,
9.2229
],
[
-0.08025,
8.55284,
6.28329
],
[
8.92335,
5.07125,
-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_1734"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269992816099683347002782 | 12699928160996833470027826337986865219045877240847722345779157461602399808356237416884967037824057985229260730587349956296390519333173979842958736321620810 | 2025-04-16T17:49:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.495804 | [
[
-0.424124,
-1.524604,
-0.339905
],
[
1.579419,
0.486625,
-1.983717
],
[
1.792622,
-0.664457,
-0.9027
],
[
-2.500973,
-6.439011,
-2.251566
],
[
-3.108529,
0.024498,
0.795903
],
[
0.354012,
0.631387,
-3.794931
],
[
0... | [] | null | null | null | null | null | null | 7.265348 | 2.823803 | null | CO_1118844872533404909053508 | 11188448725334049090535089814026637622629972872429829708767521044283991179244480817848580878267916137428759069385349051222345350816309802169114297820437226 | 3188623041380610343732243391742829300726976057037634507151870736296664408190598244273625486643674202112431215895600401221373237155002448335509401514557634 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98352,
3.05132,
-0.14468
],
[
0.06755,
7.16438,
1.32331
],
[
3.95875,
3.65622,
3.03133
],
[
4.75207,
5.39557,
0.59523
],
[
-0.205,
8.84718,
9.04108
],
[
9.47752,
8.65235,
5.84769
],
[
8.89386,
4.85701,
-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_5932"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1266857506574605426589940 | 12668575065746054265899408656506683752317240212477835013454805635441104622130500803477721702943395017311397556275123121634779928416690169104909156369068405 | 2025-04-16T16:07:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.031411 | [
[
-0.274075,
-3.617361,
0.982244
],
[
2.607819,
0.832822,
-1.49561
],
[
-1.076123,
-0.37758,
0.051667
],
[
-0.905426,
-3.970611,
-3.593659
],
[
2.563893,
-1.067235,
8.05754
],
[
-5.124276,
3.57332,
-3.221625
],
[
3.9... | [] | null | null | null | null | null | null | 8.522704 | 3.232668 | null | CO_4571969154912279975450322 | 457196915491227997545032260968239361407979156429390497261849607523854423548957676651983757773044239187682676244967014040657252965083978170375488591267799 | 4874161694520455214666116339550136466041575617082589554617916046036043964119446646131605308012032990090319034311392686579761932693684473885514795183275690 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15998,
3.68516,
-0.3023
],
[
0.09232,
7.77989,
1.03758
],
[
3.87218,
4.12932,
2.75021
],
[
4.81429,
5.75447,
0.34794
],
[
-0.24239,
-0.17729,
9.37094
],
[
0.20015,
9.02061,
6.19104
],
[
8.30391,
5.22285,
... | [
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_8233"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1266826698254460278813289 | 12668266982544602788132895982542132153936951350934251930082154995923604561531344582529123114640441256890405957990026900419173493155316083305219214379780359 | 2025-04-16T17:14:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.088657 | [
[
4.087198,
-1.83199,
-2.915696
],
[
-1.535463,
1.023734,
-0.802918
],
[
0.551049,
0.711636,
0.678027
],
[
-2.599828,
5.169836,
2.848226
],
[
-0.994254,
0.70587,
0.502179
],
[
0.452434,
0.784883,
0.203038
],
[
-1.129... | [] | null | null | null | null | null | null | 7.824802 | 2.688843 | null | CO_1002904299833773348614515 | 10029042998337733486145150791443421818169263820106982275983184860170457919309012239693418995079789864859203241640110126347433091738283604939301227877837380 | 1772145496053510172985697389332545877771583278543020722370874009296648829627782770125356061492918792308750270273666327255253545374726069256443178950402181 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02623,
3.49259,
9.35822
],
[
1.39291,
7.64348,
0.14999
],
[
4.35485,
4.53945,
2.84235
],
[
5.20408,
5.92236,
0.03792
],
[
0.75996,
-0.36059,
8.67269
],
[
0.0553,
8.96347,
5.21298
],
[
8.86327,
5.62719,
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_38"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1266933432254304577493430 | 12669334322543045774934307700006450807432865045328832206548589023728513811341359215365708920538809822097425688933745225299109786551728387706662549658469674 | 2025-04-16T17:35:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.937434 | [
[
3.032935,
1.76589,
0.882511
],
[
3.625527,
-2.626797,
-1.883807
],
[
-0.041539,
-4.479117,
3.894412
],
[
-1.475583,
-0.172517,
-1.475446
],
[
-1.280173,
1.584887,
0.853024
],
[
2.698082,
-2.89659,
-2.128277
],
[
-3... | [] | null | null | null | null | null | null | 5.935542 | 2.828027 | null | CO_1077675044917843758226746 | 10776750449178437582267468226713823061445553044105694857963559406671477237973773840477268155316963422291666725251095416838568933186299546326300865255072770 | 794362069422722374731792141825693376929882802379082560286304912720966917706387380117097916878282388181725368081313011244001880020892947616371066525853714 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.23318,
2.75105,
9.40183
],
[
0.1618,
7.56633,
1.24892
],
[
4.02671,
4.12471,
2.64018
],
[
4.71676,
5.76028,
0.0749
],
[
9.54203,
-0.56444,
9.32389
],
[
9.58813,
8.95255,
5.80268
],
[
8.55502,
5.62565,
-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_7695"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267015487295589671685286 | 1267015487295589671685286503422124390637445811386628329029495456275730823237694071952071396762023681314485126391854967910205962876819400533256569266332772 | 2025-04-16T17:47:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.631589 | [
[
0.03488,
0.0789,
-0.301768
],
[
-0.520246,
-2.368754,
0.142006
],
[
-1.939326,
1.414613,
-0.002269
],
[
3.780947,
0.278945,
0.42192
],
[
-0.366535,
0.330518,
-0.435174
],
[
0.636177,
4.27928,
-0.71838
],
[
-0.23446... | [] | null | null | null | null | null | null | 5.685404 | 2.523659 | null | CO_5381906448378299146812665 | 5381906448378299146812665894656123906626832597419143336311550549318961376476106555764993344102938955474136564350974873747317836085999347609950593402460556 | 4743035209922297923952584381270403433558021930267548843950836382542118283482763646089400601381685585301840706760786169944402063673427276906869627821759155 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81531,
3.40771,
-0.17081
],
[
0.28264,
7.76103,
0.8694
],
[
4.02482,
4.22042,
2.79603
],
[
4.73598,
5.87226,
0.37611
],
[
-0.30315,
-0.17025,
9.5174
],
[
-0.28629,
9.04431,
6.1396
],
[
8.63827,
5.60667,
-... | [
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_948"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267319508066004360720931 | 12673195080660043607209314253064145770943360244685103172842475243040545418416233652850254354749088578983151350416387191093808254723536941841295209171674991 | 2025-04-16T17:41:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.095128 | [
[
-1.0819,
-1.509024,
-3.538616
],
[
-3.157994,
-1.556135,
1.213685
],
[
-0.242419,
-0.107978,
-2.536579
],
[
-1.645801,
-5.169502,
-3.667227
],
[
-1.867656,
-2.974836,
0.280008
],
[
1.884852,
-1.887005,
-2.679455
],
[
... | [] | null | null | null | null | null | null | 7.113905 | 3.124078 | null | CO_7549246489859575037490201 | 7549246489859575037490201738955460023310011244851094731469048669007068849092978191535476227239620851961852991850998611063408634488070927916733587592076110 | 3173361705403177981145751282208102855073661938225262307411239160894575194953315026186253980514463591870599035497267730574186688101936988375160909003266404 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59847,
2.92627,
8.91657
],
[
1.65366,
7.49534,
-0.00135
],
[
4.62653,
3.99246,
2.38966
],
[
5.86848,
5.68201,
-0.07861
],
[
0.77163,
9.25573,
7.88902
],
[
-0.02375,
8.70691,
5.20853
],
[
9.36831,
5.21528,
... | [
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_3210"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267361164425148831356308 | 12673611644251488313563083553383121959670518388437169320287558639409855741555821869930728938297263570335737383916792927132516748220422752142344386290163426 | 2025-04-16T20:41:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.78807 | [
[
-2.309881,
2.272641,
-2.999548
],
[
-0.304383,
-2.056438,
-1.34406
],
[
5.099131,
1.062609,
-1.559343
],
[
1.284609,
-6.813061,
6.671394
],
[
-1.458626,
-0.916662,
-0.616842
],
[
-3.37395,
-1.056873,
1.183573
],
[
... | [] | null | null | null | null | null | null | 9.621617 | 3.006427 | null | CO_1063613828414986767933921 | 10636138284149867679339218943070754266119952302702665292254506979564638902979274569861719434033163824689868380145548080752693468628104890249411671561374126 | 6281029563394902830535919859980196659390427473543354667837804600907038068485838982314979251662416674082904081314967393016869535493523156143428057567193091 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9994,
2.98416,
-0.13357
],
[
0.57082,
7.30536,
1.35284
],
[
3.8144,
3.78225,
3.0178
],
[
4.53955,
5.2286,
0.14921
],
[
9.4326,
8.89036,
8.92886
],
[
0.01004,
8.55396,
6.51334
],
[
8.8515,
5.20203,
0.03215... | [
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_4710"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267111661252321919840474 | 12671116612523219198404740854407254044324159250717216567128518000263714309795709636362145359267663377803694598040207290065761462590897384561992850333956681 | 2025-04-16T16:45:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.324807 | [
[
1.040103,
4.345526,
-1.887079
],
[
1.15141,
-0.298531,
0.276381
],
[
1.716073,
-1.68531,
-0.890107
],
[
-1.80354,
-2.052925,
2.642991
],
[
3.325983,
2.213867,
1.278627
],
[
1.425805,
1.446158,
2.542937
],
[
-1.7254... | [] | null | null | null | null | null | null | 5.528894 | 2.555853 | null | CO_4721508261732840898978812 | 4721508261732840898978812212609100481456394516443574673149811449354458454706193135483221592758453317825107402754083012521283400012965063537071629160339239 | 10194074781882968369232003089570680563168423066601321934770204970439705808417886979906905359376313958563200707605077939500867646413583594301941235591218088 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23287,
2.87681,
0.09011
],
[
0.88347,
7.14217,
1.20647
],
[
4.10961,
3.78371,
2.89926
],
[
5.17625,
5.31018,
0.35482
],
[
-0.00323,
8.91284,
9.18283
],
[
0.07165,
8.59277,
6.27773
],
[
9.0999,
5.16216,
-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_8345"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267661781139246954429115 | 12676617811392469544291152077424002334643743255932324560021811918315635738021542783955488197650956616000274908261305916831401255012293283040982554580119970 | 2025-04-16T15:42:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.017088 | [
[
-2.775405,
-1.129642,
1.163789
],
[
-0.127896,
-0.093025,
0.435351
],
[
0.792094,
-0.624033,
1.150585
],
[
3.395735,
-1.238771,
4.242309
],
[
-0.528228,
-0.180584,
1.746384
],
[
1.331117,
1.93167,
-0.776972
],
[
-1... | [] | null | null | null | null | null | null | 7.98645 | 2.788716 | null | CO_3986205068029665205968559 | 3986205068029665205968559745806144609086908897155352906477953872030057653252077964614552591536473774820882255241678788629513325416715885165295639938216992 | 6949575221653481279923525646297902068834898816051278252934561968099450995101663851748655464664449313446159983034925946451691526249348303400150829503323683 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99301,
3.49334,
-0.43853
],
[
0.34976,
7.38048,
1.06598
],
[
4.08621,
4.16488,
2.71217
],
[
4.71703,
5.82201,
0.27061
],
[
-0.36259,
-0.49632,
9.7096
],
[
-0.21915,
8.97074,
6.21397
],
[
8.34447,
5.05086,
... | [
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_6613"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267717424894411666826963 | 12677174248944116668269639285002421462283008609102218649012178742142370106242013361705676427410774107217568214558165642119320853751013500540132376397581131 | 2025-04-16T18:45:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.544225 | [
[
-4.467588,
-0.707109,
-0.031592
],
[
2.532206,
1.542789,
-1.485032
],
[
1.527551,
0.400932,
-2.55117
],
[
1.021656,
1.564423,
-1.183068
],
[
-3.624403,
0.2966,
-1.853786
],
[
1.624294,
2.133032,
1.502755
],
[
0.355... | [] | null | null | null | null | null | null | 6.37789 | 2.860928 | null | CO_1173783840739677125755415 | 11737838407396771257554155277858833501373011551207797388577465997527064343976995682095542048123357189039717969348910657068521412923752406435809740499440202 | 6198468948560188033563567717894956776166857945783332605515364063504502366313553715032935897499229700696554222368092813661607931589742659477922532576831968 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.52873,
3.60683,
-0.46789
],
[
0.79931,
7.95678,
0.72767
],
[
4.25581,
4.22858,
2.8842
],
[
5.14301,
5.86076,
0.24109
],
[
0.32162,
-0.08334,
9.05813
],
[
0.06302,
8.83991,
5.67401
],
[
9.02028,
5.10679,
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_2107"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267740258998800031606398 | 12677402589988000316063984537629463801369779047414274761608723090396638520059472563088311469371873368467347077957553049711068676228613800631727132528672516 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.952701 | [
[
-0.8371,
1.550125,
-2.250811
],
[
1.558838,
-3.275906,
2.701983
],
[
0.207129,
0.98413,
2.977942
],
[
0.199911,
1.269277,
-1.3793
],
[
-2.733536,
2.040482,
-0.691378
],
[
4.111201,
2.081243,
-0.633448
],
[
1.873127... | [] | null | null | null | null | null | null | 7.39191 | 2.830873 | null | CO_2400789880275766392522531 | 2400789880275766392522531362965662652830541675393752385455258400235319244188587866538020202858681071039617633093229406658097153349029661768818922588325677 | 10041733244706860479730718239035063701902605485024939771060388183913842329961637707651115320651551615184292137375139814425809844377652350837133672515933651 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81481,
2.7732,
9.38715
],
[
0.7344,
7.74114,
0.63546
],
[
4.30881,
4.04522,
2.59426
],
[
5.0561,
5.69221,
-0.02547
],
[
0.11583,
-0.38347,
9.19864
],
[
0.05181,
8.83927,
5.87681
],
[
8.61564,
4.90471,
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_8776"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268005035333768595214733 | 12680050353337685952147333371441930581337136244702464412604591682329481777187773848299207150712940096609026070866900986315953645863603335194083374172535698 | 2025-04-16T16:09:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.603825 | [
[
1.816987,
2.4832,
-0.204953
],
[
-1.626447,
0.026435,
-2.531134
],
[
-0.65369,
3.496733,
-0.298835
],
[
-3.316888,
1.619633,
2.034883
],
[
-2.932198,
0.088347,
2.462379
],
[
-0.000597,
0.584794,
-5.017571
],
[
-8.6... | [] | null | null | null | null | null | null | 8.953613 | 3.196128 | null | CO_8225338090403933027760353 | 8225338090403933027760353037623073082942261641132032368716603424334020891209452275900615508508657384262860660396296673125720442441581118481503287613125744 | 10578795097438243762196167967382002582591353504869262391315255310925807418049680856150156546090843854131114700665948011709077312814278640534317755033544976 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88796,
3.13517,
-0.1312
],
[
0.06699,
7.69294,
1.69428
],
[
3.75723,
3.9739,
2.90615
],
[
4.61631,
5.24304,
0.24512
],
[
0.01522,
0.12306,
0.21367
],
[
-0.23019,
8.80571,
6.94263
],
[
8.92423,
5.32404,
-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_1078"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268099322783230995151108 | 12680993227832309951511084185328746931327633966711694405343083728034828215895290716304983450370949147754909275695684661134287702888468685110055739569056842 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.328562 | [
[
-3.324215,
1.017883,
-3.327058
],
[
-0.052478,
4.09114,
3.306881
],
[
1.964228,
0.126989,
-2.450527
],
[
4.108111,
-2.232287,
4.722665
],
[
-4.602274,
0.302177,
-3.327034
],
[
-0.971874,
-1.577087,
0.667829
],
[
-2... | [] | null | null | null | null | null | null | 6.645543 | 2.902646 | null | CO_1223066658646957608112299 | 12230666586469576081122998070995780095000831560904836175863029873969518016352381398172338884020638465037493683892286776187735254138537460096498569666965380 | 9836809866920789815768297194434090595270511165544562464487691583616079938304964123660515451398318872246627841397245196323396628285307193096273904037553354 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0016,
2.8134,
-0.13765
],
[
0.47267,
7.15955,
1.04495
],
[
4.01788,
3.93439,
2.99562
],
[
4.70649,
5.19596,
0.42498
],
[
0.09748,
8.90589,
9.11577
],
[
0.13465,
8.39141,
6.16588
],
[
9.07612,
5.00478,
-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_4776"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268666547359379405113186 | 12686665473593794051131866420186914685221231747027366629358917629356585135392831753254251444816024471827655704219787639034258717918194594655418415386158746 | 2025-04-16T19:01:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.292669 | [
[
1.492938,
0.314725,
4.284938
],
[
-0.746558,
-0.062047,
-3.997432
],
[
0.350578,
-4.009432,
2.074689
],
[
-0.810673,
2.386137,
0.684426
],
[
-1.93218,
3.469996,
-5.55153
],
[
-0.910048,
-2.264951,
1.855603
],
[
-4.... | [] | null | null | null | null | null | null | 9.86969 | 2.71487 | null | CO_1306541131074061408717202 | 13065411310740614087172028823251951531434716915779810170257043931565389544177376222293835203213071292208803259664789399071161797338138071431515782473865457 | 4134804837234955154769422247477098561655993673016090085589921432151847487159816268923832000741300351637209121678988644379839042902025767441101048509643304 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10407,
3.01695,
9.22956
],
[
1.107,
7.90804,
0.58312
],
[
4.41006,
4.3428,
2.79371
],
[
5.24767,
5.50807,
-0.0082
],
[
0.45179,
-0.17233,
8.81534
],
[
-0.10266,
9.00447,
5.44133
],
[
9.05685,
5.4258,
8.55... | [
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_1905"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268528137292807620873751 | 12685281372928076208737514106180077865041991465488265037543707934021873568943088985834589735540789729684747379472727406368196849514638379666210030787611834 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.267699 | [
[
-2.508435,
-3.93786,
-2.397119
],
[
-3.38427,
-2.213057,
-1.643187
],
[
2.000242,
1.246565,
-0.095823
],
[
1.473339,
1.223868,
0.651344
],
[
2.766801,
1.696541,
2.118649
],
[
-0.95927,
0.97735,
-0.320198
],
[
-2.49... | [] | null | null | null | null | null | null | 8.693059 | 2.930091 | null | CO_9005139270016903829207356 | 9005139270016903829207356401115968833590292539592332312983663411103482183957614710625223757466488755180943646390081459913217833120581005111701101132867396 | 4702763331319716702901931668715570862870575148604897613451945727730205824156203355782306974987157409979661073194342813057262696060331647706584155800052829 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0036,
3.15677,
9.24071
],
[
1.24438,
8.02461,
0.50723
],
[
4.27493,
4.35578,
2.67701
],
[
5.21347,
5.66705,
0.10834
],
[
0.33504,
-0.1559,
8.71914
],
[
0.10777,
9.15587,
5.28087
],
[
8.96953,
5.4427,
8.74... | [
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_2049"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268561348511966361793522 | 12685613485119663617935226480413752082041672282158735840319621489078791890200912455985217231357577476839470212527204936182685993007496959508264908452931173 | 2025-04-16T20:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.745825 | [
[
-3.110596,
3.34232,
0.543836
],
[
-1.051386,
-0.662042,
-0.118316
],
[
-2.306774,
-3.72471,
3.990801
],
[
0.897664,
0.561123,
-1.03197
],
[
3.578671,
1.76548,
-3.229953
],
[
0.134124,
1.220839,
0.197781
],
[
-0.756... | [] | null | null | null | null | null | null | 8.712349 | 2.779308 | null | CO_7903216669920939199341846 | 7903216669920939199341846011016631941018967843478600600546093712686968930976413985983814451108505315265397379322395412723314827946763001243527251504445530 | 13395092321754187259299522672767931307243947087360370606112626829042736627489886967052581502809688730994303712373490080324424341006642980331777010638420322 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43005,
3.04931,
9.37015
],
[
1.04157,
7.73151,
-0.03334
],
[
4.54941,
4.24011,
2.45114
],
[
5.43442,
5.68096,
-0.14227
],
[
0.19111,
-0.0691,
8.57532
],
[
0.374,
8.93198,
5.06715
],
[
8.85016,
5.55424,
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_4402"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268537933287881356748318 | 12685379332878813567483188132348019233288652479849718205336625702446723671387822022457340600420196668591851639356630601598362636577905192833407867020440486 | 2025-04-16T18:31:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.524929 | [
[
-0.162158,
-2.959519,
2.215746
],
[
2.987294,
-0.082599,
-5.780649
],
[
2.389796,
-1.339082,
-2.887824
],
[
0.161477,
-0.196705,
1.978807
],
[
-0.049867,
-3.693153,
-2.469774
],
[
-0.939877,
2.040021,
2.858832
],
[
... | [] | null | null | null | null | null | null | 8.8987 | 3.036337 | null | CO_4605091597960870549299327 | 460509159796087054929932779821716896213549353975952994215415493519268967774569545597652258710333695816287773041954933745190058530549024484053000213056506 | 2079305146764631464467755996628879435079332769696905826378573531760600684333137239113890658348454437634576949600641877050522769396741344963710075841067295 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.6459,
3.25917,
0.11367
],
[
0.06473,
7.86646,
1.55672
],
[
3.54822,
4.03842,
3.03625
],
[
4.38045,
5.30988,
0.32951
],
[
9.54356,
-0.32839,
9.4759
],
[
9.63849,
8.75171,
5.93851
],
[
8.3279,
5.84336,
-0.2... | [
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_453"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269180485342072196494643 | 12691804853420721964946434468597514668438123178739807782802636242719804894895409285318966271766654789982712776867480324398307950938550652699627324720573137 | 2025-04-16T17:50:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.031293 | [
[
-0.748625,
-3.21375,
-0.519051
],
[
2.748962,
0.662579,
-2.212293
],
[
-1.607806,
-1.032344,
0.567397
],
[
-1.900517,
0.152463,
-1.394105
],
[
-0.188174,
-0.924811,
-2.209724
],
[
-2.561089,
4.668655,
1.601584
],
[
... | [] | null | null | null | null | null | null | 8.384321 | 2.978817 | null | CO_8150175811465178527665902 | 8150175811465178527665902434433277147662053100589944487604565982583587307465335375667352156096754425291117316313840760684375415999309173478043784594596992 | 9134738615874859959943654756155263552042850488210731028212525398083945578154539551647724457537049433810594564234880966240763933126143528478638596905912345 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86173,
2.78475,
9.46208
],
[
0.84997,
7.50621,
0.65453
],
[
4.34013,
4.08203,
2.86441
],
[
5.13403,
5.50577,
0.32446
],
[
0.36981,
-0.29843,
9.17666
],
[
0.4037,
8.71755,
5.75538
],
[
8.72628,
5.01753,
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_9366"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269032559599843384211325 | 12690325595998433842113253306986617928142835926018536372976694626268592912759855010264211872029730103629155450164376389610638887808487687997237499340560767 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.038393 | [
[
0.950339,
-0.590336,
5.094367
],
[
-2.309931,
-1.326932,
-1.560823
],
[
-1.142209,
1.62113,
1.088522
],
[
-0.031942,
3.783037,
1.016747
],
[
-2.966635,
3.093781,
-1.418338
],
[
-3.691631,
-2.87296,
0.017346
],
[
-1... | [] | null | null | null | null | null | null | 8.818539 | 3.596098 | null | CO_4057795749498699528391983 | 4057795749498699528391983984697817796961162206053694857082063362262660484179773570754847524679741267797995542850688468070742271245178371863059106193901437 | 5743817605212034178340165637126097375772424561679413773999316002737466056104631661100078513699170951275387233877080144680162379228068094432354499055763030 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90051,
3.17273,
9.17171
],
[
0.92181,
8.00455,
0.46951
],
[
4.11222,
4.00929,
2.69803
],
[
4.9042,
5.71816,
0.16404
],
[
0.29935,
-0.12459,
8.81543
],
[
-0.10431,
9.1914,
5.50475
],
[
8.77761,
5.33526,
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_5523"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1269234712049205668548226 | 12692347120492056685482262776524431451129345727997575524856929343541669553420235099852878341832504818065260701338634649181905328582535330302413496893183166 | 2025-04-16T16:24:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.777121 | [
[
1.04772,
4.828439,
2.289114
],
[
-1.517366,
-0.26164,
2.365136
],
[
-3.651052,
0.230046,
3.192394
],
[
-0.073707,
-1.872333,
-1.752942
],
[
0.467139,
1.126881,
-0.159483
],
[
-3.958624,
-2.171315,
0.254755
],
[
-2.... | [] | null | null | null | null | null | null | 7.079842 | 3.006408 | null | CO_9819798404450265337959767 | 9819798404450265337959767117762757680133706451422988012283777310181492583901458013410096310735874082613369572890036673115838287130851290020534658316683503 | 4782778085495351809145725105375230974456346783652065996021836173043060105266888299038245155670147605950060905436385584380595322740150460938922229778092467 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02846,
3.66658,
-0.39975
],
[
0.97959,
7.42494,
0.71341
],
[
4.16074,
4.3923,
2.7195
],
[
4.89393,
6.00363,
0.25893
],
[
0.19692,
-0.4782,
9.33446
],
[
-0.17755,
8.98863,
5.85386
],
[
8.6457,
5.18439,
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_5164"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267463308819128696072501 | 12674633088191286960725015770649897580584750981950715516331770904319053337822956277554420730403187136100577083320651683194279509539344284344766980409767927 | 2025-04-16T16:48:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.352976 | [
[
-7.894073,
0.262708,
-2.829709
],
[
3.350072,
-1.534268,
-2.194939
],
[
1.015056,
2.873469,
1.453342
],
[
0.798561,
-1.886081,
0.808507
],
[
-2.720314,
0.180705,
-0.747035
],
[
0.168009,
-2.113447,
3.722651
],
[
-1... | [] | null | null | null | null | null | null | 8.390033 | 2.871621 | null | CO_2034640837870686358559201 | 2034640837870686358559201928008021948945820380574285987214138548696484520715295833625981043932993818031206353473186550717053365622398917758040055468817777 | 8938194847385989408633200592041338328716060297604126568766887090204479529850368209336915710770134615600260804458011836173446017492016621399441223374590877 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33458,
3.14532,
9.15826
],
[
1.23876,
7.75319,
-0.24703
],
[
4.32382,
4.24709,
2.37617
],
[
5.31042,
5.99094,
-0.06128
],
[
0.04506,
-0.21627,
8.5886
],
[
0.31416,
9.19114,
5.03654
],
[
9.14088,
5.1803,
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_1990"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1267883596809868167484286 | 12678835968098681674842864583962825709836419438748344156578567325733265293986286635828610312266930961292361446541478960870536866379983234457088855549460344 | 2025-04-16T16:44:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.946214 | [
[
0.728714,
-3.433037,
2.482456
],
[
2.222105,
5.360451,
-2.098308
],
[
1.399292,
3.4063,
1.500872
],
[
-1.015583,
1.327845,
-4.550915
],
[
4.865513,
1.854492,
-1.463908
],
[
-0.59984,
2.397624,
-0.275151
],
[
1.4601... | [] | null | null | null | null | null | null | 7.725671 | 2.959707 | null | CO_2455611812415715837345369 | 2455611812415715837345369238094365228389076826604585339122969855827093964773872802372322199740376235763958565542821267495563996367802843922206081932919144 | 7382777400034826997540834032268402808458739788617701027358137506689407423573433294677832968139677965609467374548364263542992419102940819612442813266225071 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.80758,
2.58996,
9.31885
],
[
0.90436,
7.136,
0.84333
],
[
4.14157,
3.89888,
2.66172
],
[
5.30086,
5.37455,
0.28898
],
[
-0.14626,
8.85341,
8.94464
],
[
0.35541,
8.49831,
6.06962
],
[
8.62342,
4.70866,
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_4251"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268476439930553200566328 | 12684764399305532005663287854411840137455956321164633777556822973928095167779196391604384269130536890969487292407269513495466242494672054607442350442127757 | 2025-04-16T15:44:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.06637 | [
[
-3.817469,
-0.622062,
-1.657319
],
[
-4.677154,
-1.146445,
0.03678
],
[
2.120546,
-1.480976,
1.195357
],
[
-0.691111,
-1.40193,
0.826741
],
[
1.637458,
1.278225,
-3.906599
],
[
-2.149596,
1.49367,
0.301923
],
[
2.1... | [] | null | null | null | null | null | null | 5.249117 | 2.577223 | null | CO_2989948499907824300617417 | 2989948499907824300617417120200611363035268237547228635526979301375816295499124654064133535799652886038679753063488811904903346628745539012954045614048659 | 3406519477472824968480616365142678427069398979219236370766547263025404193815652305382888524947640137277918381400980838009233342475564462749178454418886803 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19306,
3.06562,
9.38064
],
[
1.21715,
7.75774,
0.42241
],
[
4.18148,
4.24303,
2.68089
],
[
5.19742,
5.68603,
0.26761
],
[
-0.03641,
-0.17039,
8.91159
],
[
0.20947,
9.01402,
5.47307
],
[
8.95825,
5.28437,
... | [
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_3098"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268425754798739367974837 | 12684257547987393679748376426321236234004683698220913755753979416184165470695526080764476663168029573390431499036660926617167852816734728730543331000781218 | 2025-04-16T20:41:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.633408 | [
[
-1.98789,
-0.904497,
-0.83951
],
[
3.490891,
-0.810773,
-1.467818
],
[
0.600515,
-1.486591,
-0.988081
],
[
-0.232181,
-0.844675,
-5.3098
],
[
-1.319676,
-0.813351,
0.859073
],
[
0.948664,
-4.219862,
2.366371
],
[
3... | [] | null | null | null | null | null | null | 7.268427 | 2.98382 | null | CO_1283389006385390047970579 | 12833890063853900479705796525579385976610532380815356845212159489352182772203340685593282664591962839521792215816838404707944023108850347715769449452107748 | 6697328366680436546231989694241328607280179479550202593287125055971990394566672954382913809954922956134223091504195971695150560392496247840078051038725393 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.25529,
3.37052,
9.1977
],
[
0.85495,
8.2355,
0.25049
],
[
4.27813,
4.5055,
2.68479
],
[
5.17311,
5.86855,
0.11755
],
[
0.30422,
0.21768,
8.75105
],
[
0.40442,
9.31093,
5.36012
],
[
8.78025,
5.61356,
8.584... | [
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_5071"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268374039766674479763141 | 12683740397666744797631411683834401266996939616444855337870082110304320486030764409537878594601446102514486982734740540092712332294121031391706789345514853 | 2025-04-16T16:33:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.076014 | [
[
-6.913371,
-2.450368,
-3.564732
],
[
0.734825,
5.80809,
1.772734
],
[
0.052625,
0.934226,
2.693815
],
[
0.357716,
3.099178,
0.183226
],
[
2.567876,
-2.521994,
-0.775494
],
[
-2.708658,
1.509733,
-2.547156
],
[
0.30... | [] | null | null | null | null | null | null | 9.923632 | 3.066636 | null | CO_1224180485929646113041309 | 12241804859296461130413090854509523310653767931218847221562257693365260759234344921621237589426541847835720558530832600695612281322590911740635073496654639 | 220684045423140754254498411781339637459197779693975629910732945837611054149099197185055211600874266666534350582829697572799514242381074115877002328923628 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63579,
3.4213,
-0.42049
],
[
0.33288,
7.44794,
0.75001
],
[
3.73849,
4.10902,
2.83489
],
[
4.51458,
5.70401,
0.24675
],
[
9.2942,
-0.27836,
8.90689
],
[
-0.30184,
8.55133,
6.03857
],
[
8.11626,
5.05233,
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_7071"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1268307407588591643955526 | 12683074075885916439555266944061083690231599838417519633635263080442834365993927236318999020824576828871197109440085113715138641084089062965547072438271285 | 2025-04-16T17:32:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.822982 | [
[
0.938076,
3.075018,
-2.054046
],
[
1.420965,
0.857393,
3.784784
],
[
-1.960572,
-1.290701,
2.171945
],
[
3.017077,
0.268179,
-2.044586
],
[
-0.324627,
-1.430266,
0.727233
],
[
-1.932904,
3.217013,
0.464858
],
[
-7.... | [] | null | null | null | null | null | null | 8.764152 | 2.908063 | null | CO_1274022145457192932960723 | 12740221454571929329607233555649987556690101792875340503754859195831420098517856849351729399149645264091578053966307953207712973204155780709688249210190401 | 8982134951001594371581296921996418619688753082768602612621392724275868490126871270760843940273265758489644392083323861183294993901188123915554390188008288 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.71633,
2.31573,
9.24211
],
[
0.53003,
7.20675,
0.94793
],
[
3.95164,
3.97962,
2.69523
],
[
4.9795,
5.14111,
0.17259
],
[
9.45398,
8.67655,
8.5234
],
[
-0.12612,
8.22552,
6.06927
],
[
8.83267,
4.6935,
9.15... | [
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_8854"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7232580495657447268451104 | 7232580495657447268451104383218705097689607637463635497262930049010683162034148959709682277195007743408537103030065811573467956535080336662618637640434360 | 2025-04-16T18:07:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.733124 | [
[
-4.938306,
-0.663316,
-1.628229
],
[
-0.923854,
1.652113,
-2.068823
],
[
0.868957,
-0.429387,
-0.368168
],
[
-1.63641,
-2.206812,
0.839254
],
[
2.935159,
3.058657,
-0.429744
],
[
-1.527056,
3.070269,
-2.524904
],
[
... | [] | null | null | null | null | null | null | 6.258554 | 2.929736 | null | CO_4854801915635170088915073 | 4854801915635170088915073627375595426091928132990727525405014350094141416283712203070644381018175070801424355098024735968550305870712974849313357199531533 | 10755297297829112895468504128086394156679236918365114097691026894631026325670523769306649453063296719008670142083824883005932388836829675058245390509497860 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64225,
2.29648,
9.30909
],
[
0.625,
7.12787,
1.15716
],
[
3.82284,
3.896,
2.82436
],
[
4.98987,
5.06914,
0.18454
],
[
9.36512,
8.5168,
8.54908
],
[
-0.04408,
8.12155,
6.23607
],
[
8.46183,
4.63947,
8.9935... | [
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_8866"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7232298697619728974156613 | 723229869761972897415661317981977002615757227932430395081262628985611399825395081436195733347465950217685856442699798651001076566343074115814829956029986 | 2025-04-16T16:03:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.140425 | [
[
0.536383,
3.902425,
-2.481784
],
[
-2.238673,
-1.039327,
-1.050904
],
[
1.77335,
1.534679,
0.525022
],
[
-1.210292,
-0.569502,
-1.114229
],
[
1.34337,
-3.330736,
-2.434225
],
[
-0.916147,
2.500613,
-2.42647
],
[
0.... | [] | null | null | null | null | null | null | 7.164522 | 2.83661 | null | CO_5313430732352866039480888 | 5313430732352866039480888637351159845755026379079257885823569932099603236490680060638624389307909893365342358574316076581627958796768044815922163865228097 | 2747781192115213463357487407455029298972600658319415178271178038949374549354244689700148013103730612141373954869217699942392547258777444602146267311173790 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85174,
3.07334,
9.20135
],
[
0.75198,
8.21526,
0.18867
],
[
3.96188,
4.66594,
2.67633
],
[
5.30593,
5.81307,
0.04721
],
[
-0.13969,
0.17761,
8.72413
],
[
0.09137,
9.02565,
5.48161
],
[
8.5324,
5.57295,
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_5572"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7231769053356175604742421 | 723176905335617560474242159625326578545712868621144788899711317266477006914605368788425764420503844404848771283972891525300323687942470626700721824030069 | 2025-04-16T16:29:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.312534 | [
[
0.205853,
-0.656932,
0.947925
],
[
2.312764,
1.969275,
-2.229822
],
[
1.916455,
0.133439,
-1.754313
],
[
-0.390492,
0.474085,
-1.635203
],
[
-3.269284,
-0.46277,
2.303606
],
[
-2.370054,
2.09208,
0.272619
],
[
2.40... | [] | null | null | null | null | null | null | 5.858996 | 2.70946 | null | CO_8150772551674100755403979 | 8150772551674100755403979297588398934699784251783975070808742331334067465499101890846480816245022501066272074995749045147195138140372935639380977079506321 | 3707773968162705737895109074133758400023138340431580900716620840877988936226543647379548769724655992616205002574999412609915065305087001739084125528317144 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.177,
3.16148,
9.41121
],
[
1.17551,
7.86078,
0.64513
],
[
4.36943,
4.20473,
2.72947
],
[
5.5335,
5.97953,
0.60458
],
[
0.38716,
0.08819,
9.01056
],
[
0.07897,
9.22837,
5.75003
],
[
9.08894,
5.37303,
8.874... | [
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_9759"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7229411809894281487720341 | 722941180989428148772034122447615888865477960533428863581299322158279910581157450224645967719954719726540107685789044730232233321638731669783778458004389 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.32613 | [
[
-1.246016,
2.00214,
1.873994
],
[
-0.820129,
-1.017177,
1.8121
],
[
1.835275,
2.1132,
-1.564626
],
[
0.973861,
1.005599,
1.538964
],
[
0.580986,
-2.236102,
-1.0282
],
[
2.849337,
0.03557,
0.956164
],
[
0.064151,
... | [] | null | null | null | null | null | null | 6.522598 | 2.666657 | null | CO_1338442483095813435744325 | 1338442483095813435744325892506499659796286771245848506255516296869047575022897219625627697544596200586869699511120493056805933498397725402814199739389578 | 13021642021414873605715114676376807066075421211484198589421602984983368661444882945660867791203274473997877364223776809342389452698897180897816820508852422 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97322,
2.6845,
-0.24608
],
[
0.57625,
7.20015,
1.28902
],
[
3.86181,
3.6889,
2.85446
],
[
4.75211,
4.82487,
0.28852
],
[
-0.16414,
8.84492,
9.2236
],
[
-0.23084,
8.31857,
6.27877
],
[
8.82644,
5.0499,
-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_5898"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7229927869882489944428875 | 7229927869882489944428875300214191604280276993552516970548319745272654109766747628818043212973042398610092211458237852828256883802558775066022301541019562 | 2025-04-16T18:30:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.508109 | [
[
0.590437,
-0.170588,
-0.928394
],
[
-1.635634,
2.896171,
-3.135649
],
[
-1.405377,
-3.777147,
-1.455659
],
[
-1.395166,
-2.223666,
-0.87102
],
[
-1.348199,
-0.549177,
3.161158
],
[
-0.46811,
3.232229,
-4.077779
],
[
... | [] | null | null | null | null | null | null | 6.79337 | 2.914146 | null | CO_1011145795431910504400698 | 1011145795431910504400698171687912448072202222904691834806648580693068185782389166202959380237216513885234965291119092990868816737031517286441488908699371 | 9116851304663086480873639075171806326519501623143328257986953810460100751714249802287685614977669235641938458638990161966626698065235251506715988521418630 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12185,
3.01708,
-0.11231
],
[
0.85897,
7.07137,
1.36056
],
[
4.21916,
4.11768,
2.74088
],
[
5.00864,
5.41801,
0.29719
],
[
0.08676,
8.92208,
9.04074
],
[
0.11814,
8.5364,
6.41759
],
[
9.01958,
5.21341,
-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_1777"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7222260662137151757795110 | 7222260662137151757795110759766556760434385156507251136563796063281892491510051162493753410444203163709125589652839761112127656502743088353119980293348892 | 2025-04-16T21:43:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.500589 | [
[
0.36815,
-1.277398,
4.999061
],
[
0.847965,
1.016752,
1.071411
],
[
-2.586744,
0.165742,
5.108803
],
[
3.577782,
0.434933,
-3.529515
],
[
-1.132044,
0.778021,
-0.837748
],
[
1.557717,
-0.450622,
-1.960226
],
[
0.12... | [] | null | null | null | null | null | null | 8.452678 | 2.767101 | null | CO_6113025581661703893579674 | 6113025581661703893579674188672599525383102031909380732428462178680036818904646452875226505394659292286788720554352049268659261644055910818569169093894727 | 1037839869948609028380702224759747693765065413075947052405060295519496119520107211392734498492759484637630242652822701253551673311509105872674527923712236 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13726,
2.72569,
9.28712
],
[
0.9682,
7.59117,
0.6548
],
[
4.20607,
4.0843,
2.57994
],
[
5.14227,
5.48545,
-0.01632
],
[
0.28171,
-0.43624,
9.22343
],
[
-0.10815,
8.84585,
5.70107
],
[
8.92082,
4.92741,
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_3693"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7204352324788863745142286 | 7204352324788863745142286035177620342933395477686557951496499065321293023473501205819663934813721910483785402375709781314040242118545269484661328463918901 | 2025-04-16T18:05:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.008961 | [
[
0.728661,
0.835777,
0.580449
],
[
0.410215,
1.205224,
-0.095958
],
[
-0.403307,
0.383845,
3.755731
],
[
-1.503004,
-0.64278,
0.828374
],
[
0.480141,
1.159251,
1.251179
],
[
-1.345422,
-1.061583,
-1.96349
],
[
4.716... | [] | null | null | null | null | null | null | 6.387042 | 2.516099 | null | CO_8347154892723372806481315 | 8347154892723372806481315180785997686821112896692220442104841270516478966101967616026564051987393997430173463129442564699204058401113681440109963341053062 | 12888064404663279580362305128447903883794702097391365481845365901549095018874311885488871744230217522723008772612543301914904275717250782920295808746012727 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93144,
2.8356,
-0.26612
],
[
0.47389,
7.05469,
1.36212
],
[
3.9272,
3.65255,
2.91339
],
[
4.71023,
5.0473,
0.41517
],
[
-0.31787,
8.71721,
9.19965
],
[
-0.2804,
8.48864,
6.36022
],
[
8.73127,
5.04927,
-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_5910"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7202639567277714681802228 | 7202639567277714681802228737053826778387837755685849678440192277743345434042545875807237439215684628605014605647227564052963135662788733355382560151197918 | 2025-04-16T21:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.147997 | [
[
0.468337,
4.695315,
2.631392
],
[
3.8918,
-2.385025,
-1.101807
],
[
0.725687,
0.694979,
-0.235152
],
[
1.88789,
0.628261,
3.16563
],
[
1.896985,
1.252344,
-0.707733
],
[
1.900082,
1.088051,
-1.127964
],
[
6.308692,... | [] | null | null | null | null | null | null | 6.733644 | 3.040945 | null | CO_4306622797161188313028209 | 4306622797161188313028209335891992563145989268377451676506416877201355500793269882725339708086601629614290063502076188812392468907380992326476957676181058 | 29539192768213242977322720646881695115368321412869098221789136175335935736250513139106529028915294935809248500279177505667502600141480179324549574297230 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90461,
3.31328,
-0.34447
],
[
0.17277,
7.87639,
1.26382
],
[
3.89057,
4.15732,
2.89811
],
[
4.44967,
5.47963,
0.16504
],
[
9.28433,
-0.45928,
9.3087
],
[
-0.17647,
9.02855,
6.27926
],
[
8.55496,
5.53817,
... | [
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_7120"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7202030373710781834157708 | 7202030373710781834157708404880887154179146826491457841465616323421622066112020141380961139035742955177055297859619703320126035402698763922233308636657578 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.956325 | [
[
0.995475,
2.453227,
-0.722068
],
[
-4.45611,
-0.394693,
-0.880318
],
[
0.866113,
-0.693759,
0.086043
],
[
-0.188569,
-2.813602,
1.578887
],
[
-2.977431,
-2.864882,
-4.934628
],
[
-0.368865,
1.219021,
-3.124152
],
[
... | [] | null | null | null | null | null | null | 8.768928 | 2.863971 | null | CO_2948541019451403696085672 | 294854101945140369608567260497929670954106456318230310118064539958599428097314137974388911800877506395382513246359531680387585486915958060654434481504615 | 4136135428284481211175203737434613831112161620524493096334821108213007064061888939812561061839469401970816595874103349260167965736062390700093812946415929 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4387,
3.20692,
9.11761
],
[
1.32887,
7.81428,
-0.09673
],
[
4.62565,
4.44086,
2.45367
],
[
5.58792,
5.9755,
-0.18505
],
[
0.74038,
0.00383,
8.55989
],
[
0.37848,
8.94408,
5.09567
],
[
9.24214,
5.30569,
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_1388"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7207415376473913498261348 | 7207415376473913498261348899275274369570058644289961284545991472831051504696003945690870637553005757848249768756794101261835192835524187681159558489895116 | 2025-04-16T17:18:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.812273 | [
[
-0.574585,
-1.153207,
2.529037
],
[
1.318539,
-0.956294,
-1.525209
],
[
1.33985,
-1.882195,
-0.238219
],
[
2.611706,
1.121051,
-2.094712
],
[
-2.814087,
-0.487006,
2.421688
],
[
1.973736,
-1.427487,
-3.013467
],
[
... | [] | null | null | null | null | null | null | 5.943454 | 2.965499 | null | CO_2319354136189149058583101 | 231935413618914905858310101032599623987343692765742623148135325732112286969731607336441279706411410872628955881006425240081357721890213290497332999580124 | 11489939911728203503311345021102132168498852973965680558621019098297980386091367747463137552301006885511595465048721342766408724479449053304174313025207062 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54515,
2.90811,
-0.42516
],
[
0.92738,
7.25211,
0.83483
],
[
4.44568,
3.81151,
2.69286
],
[
5.12585,
5.1781,
0.2276
],
[
0.39778,
9.03041,
8.6403
],
[
0.35466,
8.72055,
5.86302
],
[
9.51677,
5.09061,
-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_7876"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7205021190388167888720067 | 7205021190388167888720067324758013657769153760616743917407243517829610447804692943644273076116677063183719187304433661001430449176299896559362164461770210 | 2025-04-16T17:25:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.054819 | [
[
1.552547,
1.398994,
0.788045
],
[
1.94068,
2.320315,
3.16895
],
[
-2.194423,
1.651363,
3.146589
],
[
1.649332,
2.410238,
-2.162295
],
[
0.932585,
-1.93691,
1.896139
],
[
1.46016,
3.485323,
1.645747
],
[
-0.244863,
... | [] | null | null | null | null | null | null | 6.188044 | 2.996257 | null | CO_7628527440059442396557644 | 7628527440059442396557644630492741518604915833912190331695849465860657395478761569304193439669277845014707077326778415262725887358378272315068486379969175 | 5736248519782179183929941720832075952956640349826438589206650191917766739969278328466652966490924577570489672526990963818391750522194537657423836791427553 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.7552,
2.65028,
-0.21957
],
[
0.35068,
6.98135,
0.77915
],
[
3.97872,
3.50096,
2.74827
],
[
4.31016,
4.80774,
0.1719
],
[
-0.38336,
8.85728,
8.79357
],
[
-0.06008,
8.14335,
5.8852
],
[
8.30464,
4.48994,
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_8920"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7205346602352775131546766 | 7205346602352775131546766929877181822428977228298203975004989744604536207871841224028335273219631661198159767716491152840090829659798850346554172341250506 | 2025-04-16T16:34:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.881545 | [
[
-1.034579,
0.131881,
0.938186
],
[
0.886422,
0.158712,
-0.64845
],
[
0.265777,
1.634567,
0.153624
],
[
3.58475,
-3.214452,
-4.837588
],
[
2.071186,
4.198876,
1.161347
],
[
-0.060006,
-0.269251,
-2.202392
],
[
-5.30... | [] | null | null | null | null | null | null | 7.703549 | 2.842681 | null | CO_1110685055143065309819317 | 11106850551430653098193177847615250471827813327140852626640979944010186828959948900738228312917075370678451175058077790709071775775702271327493482457927768 | 3382294388954591557358511134202307563550572005305296321389070739797522856810955969711491836838236940499729760600059459889735992196565968321045717519345675 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.68852,
2.99548,
-0.29089
],
[
0.26768,
7.14001,
1.37681
],
[
3.82592,
3.62826,
2.67118
],
[
4.25295,
5.19368,
0.12714
],
[
-0.25467,
8.86283,
9.39381
],
[
0.0215,
8.7294,
6.46124
],
[
8.72054,
5.23709,
-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_1636"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7209941971065711574084618 | 7209941971065711574084618877650615146566094746361324372819701826348614742681264359845574533319402639421212470519963330614809437917374702451905807687926953 | 2025-04-16T19:05:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.899301 | [
[
1.220217,
3.06766,
-4.847049
],
[
-0.227149,
-1.171121,
0.198144
],
[
1.068162,
1.490656,
0.736976
],
[
-2.092731,
-1.392245,
1.427003
],
[
3.671395,
-0.525642,
6.696561
],
[
-0.739993,
1.636964,
2.010087
],
[
-0.6... | [] | null | null | null | null | null | null | 7.655023 | 3.043108 | null | CO_1676149905977798193993050 | 1676149905977798193993050636793905949388045703093138351421355054168009511552125549498818789074619965653457754902042687576388178809836493866028958990534849 | 275666386639938516876617982158698078259753792326381237524532883966745932303753580666138272130217564254048139955102624587170154682285473467557938054109016 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0991,
2.6526,
9.3878
],
[
0.99687,
7.68442,
0.53668
],
[
4.21386,
3.94016,
2.55292
],
[
5.2803,
5.48802,
-0.18047
],
[
0.41269,
-0.40383,
8.89231
],
[
0.04387,
8.99422,
5.34967
],
[
9.18041,
4.84798,
9.16... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3705"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7208064531053783094404523 | 7208064531053783094404523757910423178281283356489062110566837295368595970076450666738961379225638232215835794463079119088919226076856479340513291530318715 | 2025-04-16T18:21:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.249336 | [
[
-0.922166,
8.946187,
-0.338391
],
[
-2.785957,
1.506908,
1.288097
],
[
-1.644125,
0.998971,
-1.316636
],
[
2.710552,
1.635161,
-3.487815
],
[
-0.972964,
0.605841,
4.550351
],
[
-1.741261,
0.429101,
-5.535783
],
[
-... | [] | null | null | null | null | null | null | 8.999953 | 3.196483 | null | CO_5281216625593312414917526 | 5281216625593312414917526461122647763676558835314468807634585724905080334910022415506439441582393647440356386633129460247976890738161131646576267157569346 | 3704518578903885873144770253001339756507507788247751458302510109800692423506931034205687254110865123854010560909507629529942181725344379374106537435189381 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20655,
3.08016,
9.36302
],
[
0.86915,
8.22043,
0.57345
],
[
4.29059,
4.2823,
2.68426
],
[
5.19044,
5.78578,
0.20908
],
[
0.20846,
0.09244,
8.74338
],
[
0.17263,
9.17649,
5.55932
],
[
8.98375,
5.33531,
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_5102"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7208422870208797286619651 | 7208422870208797286619651986655762749485699931782007253580846492429707090914912327470569558625369313848583243171172250027316958936789399704362946230178430 | 2025-04-16T18:12:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.727232 | [
[
-1.872526,
-5.983575,
-3.204257
],
[
-3.013521,
-0.014127,
0.61469
],
[
-2.733764,
0.27147,
-3.021566
],
[
-3.569552,
1.052561,
0.116366
],
[
-3.107618,
-0.850114,
-0.432511
],
[
1.417093,
-2.981004,
-0.781629
],
[
... | [] | null | null | null | null | null | null | 7.957815 | 3.176861 | null | CO_5236210931108235109445860 | 5236210931108235109445860972148848275259220427756887491511156981636070751995107588133385494857771800571404802770809044951102157393036296803657871999533766 | 6769497007693186237960544828724452169516293898468022543656692043725626100938958288534097893394698708577533851356773871039787551102365041684126610916743051 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76474,
2.99465,
9.32551
],
[
1.15927,
7.58827,
0.5004
],
[
4.54722,
4.01162,
2.88289
],
[
5.22956,
5.47489,
0.26273
],
[
0.60335,
-0.46885,
8.69473
],
[
0.06513,
8.80307,
5.39787
],
[
8.8776,
4.94921,
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_4905"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7215503416041648884583881 | 7215503416041648884583881252384724865920396602857412223593073910889529701023568026270695156148164919125927341509826001969720648517522165827457599250191807 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.792934 | [
[
2.580036,
-1.173595,
-0.643159
],
[
-1.571784,
1.435887,
1.0694
],
[
-1.413726,
0.972946,
-1.954177
],
[
1.508787,
0.230956,
2.766005
],
[
-2.686201,
3.294,
-0.53986
],
[
-1.599843,
2.072084,
-3.265498
],
[
-1.0231... | [] | null | null | null | null | null | null | 7.697133 | 3.243461 | null | CO_7900762613959294776334685 | 7900762613959294776334685464780256274377864245718967832347755066439705440777017441083277299093096467961724336233572657447410767859655746542857175948392335 | 4454807001532835937015115462736165244725091511904990700454991432399872396953761547020434258245669316395429660844314380888611782764657949032099627910698064 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86596,
3.23443,
8.89498
],
[
0.88421,
7.98375,
0.15883
],
[
4.28676,
4.43938,
2.59208
],
[
5.12163,
5.81581,
-0.11934
],
[
0.08811,
0.06245,
8.66845
],
[
-0.08933,
9.1373,
5.34647
],
[
8.95963,
5.38074,
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_5611"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7215147520130809724232607 | 7215147520130809724232607174983526134507185378131115990800837724676582489171599005011963674548502813018725203092567223890310144843891766402934593386136684 | 2025-04-16T18:44:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.942513 | [
[
1.918556,
-0.1772,
-1.081241
],
[
3.396758,
0.260223,
-1.211468
],
[
-0.233093,
-3.239849,
0.315589
],
[
0.044877,
0.766815,
0.29345
],
[
-0.031419,
-0.902554,
-2.140266
],
[
2.242083,
2.291824,
-0.738365
],
[
1.57... | [] | null | null | null | null | null | null | 6.60857 | 3.064708 | null | CO_7693592434140025305340539 | 769359243414002530534053974977557662519277132659390074473466250713446860468625414087606610314021798058127451300509348745214491904355628365928721126371829 | 11578867787481690761682949503642336516963892797815554041084586385184930615478161888720543464833427654451744490089702034191501278432870571402435190284412163 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94406,
3.37006,
8.90364
],
[
0.46456,
8.01212,
0.3443
],
[
4.40559,
4.32184,
2.46057
],
[
5.12535,
6.19162,
-0.03769
],
[
-0.04047,
-0.08471,
8.76498
],
[
-0.14404,
9.13088,
5.31561
],
[
8.79278,
5.36233,
... | [
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_5645"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7211291478682172231207124 | 7211291478682172231207124419878590724511189868432154295052748452383480417586303602778314507885392743804092655090391032225515869507100292851392792251067120 | 2025-04-16T16:42:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.857178 | [
[
-0.336782,
-0.333134,
3.801944
],
[
-0.646972,
0.010334,
-0.70532
],
[
-0.387874,
0.212306,
-0.946593
],
[
1.719503,
1.583237,
-0.300997
],
[
-2.762727,
-0.06054,
-3.387251
],
[
0.706433,
-1.637453,
3.259588
],
[
-... | [] | null | null | null | null | null | null | 5.808995 | 2.785917 | null | CO_1126017509650381965003606 | 11260175096503819650036067628283594465450992376740492938290166161009388706373113925436189018506510320781239136862402210757424019461260692935701830329814039 | 2550567378631639490269244432063838277899755641755523844734901247677276106322849199409376781857079472657194661246599227856135463071029894162968451635230684 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13218,
2.69668,
9.28125
],
[
1.07151,
7.66743,
0.52039
],
[
4.45471,
3.86414,
2.44478
],
[
5.31,
5.32136,
-0.10549
],
[
0.6595,
-0.30251,
8.91521
],
[
0.12899,
9.14234,
5.22548
],
[
9.16996,
4.89601,
9.00... | [
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_3715"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7212385076063974255507632 | 7212385076063974255507632644275123058676027495910856228013550972933951830605505916265522238155356191950632801220872105929757667192197961271163370886547950 | 2025-04-16T17:47:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.822604 | [
[
0.362089,
-1.121522,
2.953001
],
[
-1.676724,
1.434574,
-1.764992
],
[
-0.562944,
0.75902,
1.150016
],
[
4.499791,
0.506874,
-1.717071
],
[
-0.874385,
-1.216905,
-0.508412
],
[
-0.54565,
-0.965499,
-1.988862
],
[
-... | [] | null | null | null | null | null | null | 6.919955 | 2.801074 | null | CO_4083063540106847315156242 | 4083063540106847315156242510190087941726990849755035012194130072604227961800812322650201674067857892573202556072945650668972386829447250520329772014323807 | 5037277837679311926637937040771071037593758294601370179056868001439894712484685136913410637143547485336530792547349058490845074764987784396746448890471007 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9032,
3.19007,
9.35858
],
[
0.72827,
7.54202,
0.57862
],
[
3.97448,
4.20208,
2.73042
],
[
4.84054,
5.8846,
0.24472
],
[
0.04313,
-0.24327,
9.25907
],
[
-0.23267,
8.97507,
5.84556
],
[
8.66112,
5.4345,
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_3044"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7217680350368154139414704 | 721768035036815413941470483355189844725750123657790551028221569514323134695422059774673703068412293906290725234785351064025003885239526820246116433423065 | 2025-04-16T15:43:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.662491 | [
[
0.101477,
2.406925,
1.212662
],
[
2.47187,
1.28515,
2.135125
],
[
1.391579,
-2.355904,
0.187001
],
[
1.845059,
-1.986437,
2.593453
],
[
-3.46855,
2.039719,
-0.642884
],
[
-0.663419,
-3.208967,
2.307195
],
[
-0.4918... | [] | null | null | null | null | null | null | 8.463016 | 2.979201 | null | CO_1208491358241532824732616 | 12084913582415328247326160774464194027469984826256175123330192157450354270208361189149217758288946376175301792868191038474796699648197777278148420709615147 | 594572292127161990039195200529795934045632005127095422529587833437720447377591266286450498140074214697085934386837521405003661165297185926259054563339849 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01245,
2.86869,
9.09761
],
[
0.76713,
7.46167,
0.33736
],
[
4.46464,
4.28961,
2.52997
],
[
5.18966,
5.76506,
-0.03194
],
[
0.25415,
9.15592,
8.34096
],
[
0.29903,
8.78245,
5.22783
],
[
9.06672,
4.95214,
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_7476"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7219371139067396196842585 | 7219371139067396196842585706105998624986190937766167117138487482877841448761875236946529950265833666841805722785634282214146316999068750388134742926672598 | 2025-04-16T18:04:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.615498 | [
[
0.74043,
-4.128354,
-1.187926
],
[
-1.162727,
0.713483,
-0.233774
],
[
-3.458327,
-0.901866,
-1.587858
],
[
-2.531363,
-0.681545,
0.118822
],
[
-1.301743,
3.787503,
-2.653691
],
[
1.333183,
-1.826191,
0.156063
],
[
... | [] | null | null | null | null | null | null | 6.624097 | 2.821879 | null | CO_1028049223945065753557705 | 1028049223945065753557705188112458824582314064612096413499990477975863768494225165296792170232033211734141140216965997273426984944872394899772872811240726 | 8843862226405400150948044749551336327158182814566639841603517998909685376773657241877749823469721361516932932212474263172387722027408852811577574675213580 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12979,
3.44067,
-0.11124
],
[
0.87424,
7.28425,
1.01512
],
[
3.92016,
4.22176,
3.02937
],
[
4.95683,
5.61359,
0.56961
],
[
-0.27156,
8.97349,
9.07585
],
[
9.64668,
8.78064,
5.6963
],
[
9.10701,
5.43961,
-... | [
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_3413"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7219268232235522652767447 | 7219268232235522652767447563301617632197036603683130635393957791449566924624660980507047799382983412968831730016323526943246321224342610594166071782760722 | 2025-04-16T19:01:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.588754 | [
[
-1.236837,
3.190282,
4.525758
],
[
-0.066218,
0.762256,
0.249862
],
[
-1.123721,
0.6831,
-0.72796
],
[
-0.455025,
0.189048,
-2.315096
],
[
3.098379,
-4.878644,
0.79582
],
[
-1.182146,
1.156383,
-1.106505
],
[
1.274... | [] | null | null | null | null | null | null | 7.154969 | 3.028345 | null | CO_9482884803036195509233305 | 9482884803036195509233305964459577362881941835699326165642980089854016221491423797189413799413615313468958784917527718196758789578216269063336656749156944 | 8218472269615432997055345071658400361118624781749120136655059289422210385461188237907589386836561379650489214035674048219192675854933784758236361484850531 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46176,
3.2646,
9.155
],
[
0.97342,
8.22031,
0.51838
],
[
4.365,
4.1359,
2.52596
],
[
5.3805,
5.90862,
0.24793
],
[
0.18655,
0.05751,
8.81991
],
[
0.34719,
9.13357,
5.59381
],
[
9.12669,
5.42738,
8.77111
... | [
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_6162"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7219727342649085791737013 | 7219727342649085791737013781743613346616190447077145222141814477547514687489508521931711955205876508812282462287149706303027250200915784008879375685997166 | 2025-04-16T20:30:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.104958 | [
[
-3.232536,
1.09947,
1.161344
],
[
-0.828268,
1.500695,
-3.359709
],
[
-0.599222,
1.428472,
-0.735667
],
[
-2.103159,
3.391102,
-1.915311
],
[
-0.071461,
1.493438,
1.683363
],
[
0.751015,
4.006783,
-0.196592
],
[
-0... | [] | null | null | null | null | null | null | 6.916189 | 2.868101 | null | CO_1220954971301792051015847 | 12209549713017920510158474515078808342736186255819885594951169639316694774280659912890550755484706807777854075235819671289769058278027369834801418750346257 | 9749407460808281642581429768998662432369673621358460641301178314645246031406848878056624348051201779035637098153381655733869503249591431902352133194079866 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45631,
2.69156,
8.90835
],
[
1.37167,
7.56658,
0.48343
],
[
4.69092,
4.03019,
2.60237
],
[
5.65343,
5.33016,
-0.07586
],
[
0.58859,
9.25719,
7.92496
],
[
0.09745,
8.76005,
5.25921
],
[
9.08977,
5.096,
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_1290"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7219565492355483381463261 | 7219565492355483381463261171787579097297519911706418914702372423689555117499626133389263432414687344411100195094917093022631262845556528203177807099389161 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.187358 | [
[
4.907166,
1.101469,
-1.434047
],
[
-0.153683,
-3.038935,
1.854186
],
[
-1.812244,
2.542124,
5.95835
],
[
-3.131954,
-6.181719,
-1.485112
],
[
3.512024,
-1.915578,
4.672647
],
[
0.77413,
-0.493406,
-2.383679
],
[
1.... | [] | null | null | null | null | null | null | 7.479408 | 3.088883 | null | CO_2197203137168582943730911 | 2197203137168582943730911749364958589275943291298894074476144341537303962983776099134374093795582183584116207087951571409677735116157243055379889017328985 | 2938276687063350346621729996193554671071969586961507721629469222999814425001511967333249100229289625481332696152245636774593907442037858036586449362070877 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03162,
3.09381,
-0.30454
],
[
1.03588,
7.30896,
0.49309
],
[
4.26034,
3.99207,
2.73312
],
[
5.04782,
5.59346,
0.46058
],
[
0.07716,
9.0698,
8.45956
],
[
0.26635,
8.6002,
5.74214
],
[
9.26011,
5.31144,
-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_1206"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7219876234633507932085681 | 7219876234633507932085681434904321070326961336529142661106792537972396153839639556740867670184724916940216245486516785634829434755040489784264630424810432 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.67169 | [
[
-0.496376,
-1.513684,
-3.57375
],
[
-0.759857,
2.454279,
0.889873
],
[
2.888173,
0.52108,
-3.231964
],
[
-1.468296,
-1.505358,
3.988633
],
[
1.52621,
2.189536,
-0.137823
],
[
-0.963121,
0.036975,
-0.927879
],
[
1.2... | [] | null | null | null | null | null | null | 7.74748 | 3.064375 | null | CO_6531137351600459556417920 | 6531137351600459556417920063082628266257251752664928540308018074276885560552281565231515701821489210504947667746632817139502904864052132071695780276787788 | 8751359692203925849399993604061097916533769285010924705060780330594598729091929681402455935863890445496678134353803075392990333183035507933380247324323751 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.42507,
2.95197,
9.40766
],
[
1.62622,
7.41065,
0.17866
],
[
4.38225,
4.15167,
2.53387
],
[
5.78714,
5.61446,
-0.04793
],
[
0.68039,
9.02586,
7.94517
],
[
0.0857,
8.69236,
5.34489
],
[
9.34227,
4.96646,
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_3248"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7224831282134375134352454 | 7224831282134375134352454444091624316640868833178710318109555064938388199691767785005778928527662485184225174326970558224782499174373144935170412094239828 | 2025-04-16T16:51:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.54502 | [
[
0.956649,
1.443771,
-0.590947
],
[
1.189556,
0.401604,
-0.901864
],
[
-1.79193,
-0.705839,
-2.252899
],
[
1.888946,
0.325465,
3.949222
],
[
0.225234,
1.058961,
-5.643314
],
[
-1.190674,
0.810002,
1.474498
],
[
3.03... | [] | null | null | null | null | null | null | 7.579923 | 3.069098 | null | CO_1183900800980698708119020 | 11839008009806987081190204849045234917395220997510725192187850871602993837462950803204405118791740547132058005243973866919294005118434422847090057975538318 | 10752209614469093626678682263707756405665573555150217675564410956814970249907179542353896115738924475222982378589700293743713590029074894606531006103225101 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75174,
2.59646,
9.20011
],
[
0.37946,
7.38879,
0.98796
],
[
4.12077,
4.3356,
2.74902
],
[
4.94498,
5.48997,
-0.08075
],
[
9.4241,
-0.59536,
9.47473
],
[
-0.03928,
8.83171,
6.33061
],
[
8.30743,
4.89621,
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_536"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7224891748894425687476533 | 7224891748894425687476533755693094960050421991051781207580173201887807903730163553897820473731761490070151411229602298057325682993433275649891201315267531 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.055857 | [
[
3.377101,
3.890356,
-2.596222
],
[
-2.088596,
-1.032877,
-0.229937
],
[
-1.755032,
3.437613,
1.556488
],
[
2.428469,
2.311772,
-3.543095
],
[
-0.015006,
0.827601,
0.138395
],
[
-1.43035,
1.135875,
2.513256
],
[
-0.... | [] | null | null | null | null | null | null | 7.261773 | 3.107187 | null | CO_1293412794684485060728984 | 12934127946844850607289841762187274141461516040326579571135484737266070874656739155838683826369681405958727799365193134621503796021135395030569652328540226 | 12216161423213769017992446466182963914629059552979297385327299888632301773614323987874852331307473342159178669205296182085294807613241846887225502241731842 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.39365,
2.83133,
9.24246
],
[
1.70782,
7.44762,
0.93433
],
[
4.48497,
4.05189,
2.59469
],
[
5.451,
5.46833,
0.2487
],
[
0.4564,
8.76669,
8.61427
],
[
0.23463,
8.64349,
5.79911
],
[
9.286,
5.22861,
8.95112
... | [
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_7955"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7216176627544742393929023 | 721617662754474239392902379811057448291891853828269892228849172429910204561121565641416375630822750405524137612167812853831452482799436341491684891118518 | 2025-04-16T16:25:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.055719 | [
[
-0.760081,
0.616971,
-3.551534
],
[
1.206352,
0.263721,
1.508435
],
[
-1.823958,
-0.393758,
-5.591102
],
[
2.311765,
-0.447024,
-4.071194
],
[
1.994521,
3.625329,
-3.278804
],
[
-0.989469,
-4.42939,
5.207775
],
[
3... | [] | null | null | null | null | null | null | 7.123654 | 3.162326 | null | CO_7468825642841598436880889 | 7468825642841598436880889239019848609567313081669279307534675074302925834009105799151666621669258148265360254964155031274874334227893097276971135234825180 | 4275505272789069077332065362476252269783722611092516943126728515673438377706681280688132549876334563162016010459289760321245997247933293659970204035674908 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.48206,
2.80791,
9.31737
],
[
1.02334,
7.61821,
0.23188
],
[
4.41089,
3.73652,
2.54549
],
[
5.40937,
5.36925,
-0.00058
],
[
-0.03319,
9.09325,
8.21605
],
[
0.21337,
8.51421,
5.16412
],
[
9.01925,
5.01996,
... | [
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_6278"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7216757439561020498892519 | 7216757439561020498892519226094061167825267831597396756622259937595891838368866103258046476382621470438592740917744721650394285626042555140872965596952611 | 2025-04-16T18:28:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.973035 | [
[
0.038149,
1.600999,
-1.024226
],
[
3.321863,
1.515222,
0.230731
],
[
1.864409,
-1.547429,
-0.07453
],
[
-0.484545,
0.054094,
0.768202
],
[
-0.552581,
1.129883,
-1.332215
],
[
3.123064,
-1.548396,
4.835345
],
[
2.01... | [] | null | null | null | null | null | null | 5.960841 | 2.826236 | null | CO_9423062058941604235458241 | 9423062058941604235458241532590257983270755958826418426253333869627849684040339381783830124087435157312036513212298574318004356747082104708855858441456792 | 11494642048421779729118666316913261418375553576168936045421131978907859238751266626604680143632599068122967296732670554496767385292151626328955800932774496 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24538,
2.61485,
9.23904
],
[
1.24479,
7.32207,
0.24984
],
[
4.55049,
3.99637,
2.58916
],
[
5.44534,
5.37121,
-0.01306
],
[
0.54674,
9.19897,
8.12955
],
[
0.40138,
8.93174,
5.03355
],
[
9.01676,
4.92083,
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_6785"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7216403724162918118205473 | 7216403724162918118205473935953472952767583362819586849756037691955617533010722814783332631541528757097621424474239329055967998191331018111039446479717480 | 2025-04-16T17:07:04 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.94383 | [
[
-0.479781,
2.84152,
1.713854
],
[
3.58865,
1.715815,
4.260042
],
[
-0.783029,
-2.720436,
0.75309
],
[
-3.96614,
4.216234,
2.440584
],
[
0.232222,
0.316921,
-2.833479
],
[
0.573454,
0.165255,
0.795444
],
[
1.799334,... | [] | null | null | null | null | null | null | 8.448661 | 3.155757 | null | CO_7253965282956578983870721 | 7253965282956578983870721637087282845808659339880647981408628599631687314656510611554199594747623254307397029987670029852477899336133163606253860517336986 | 2319819046906771346101773049407275909506819055810535552226255527062579446591990927719283289985124031593098637214178882909795390168612729610202871868496209 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21628,
3.13909,
9.11906
],
[
1.25564,
7.67223,
-0.33049
],
[
4.42595,
4.31997,
2.40719
],
[
5.39472,
5.8527,
-0.03719
],
[
0.07708,
-0.18955,
8.68866
],
[
0.22656,
9.16103,
5.11324
],
[
9.09623,
5.23964,
... | [
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_1995"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7220516431009420864492903 | 7220516431009420864492903541965315447052183972874361085206330728575082079667554375506574081639636893556398505535239423783844235721240777890377906001878650 | 2025-04-16T20:18:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.889533 | [
[
0.686613,
4.009716,
-0.868898
],
[
-0.506793,
4.401775,
-1.989786
],
[
4.031054,
-2.019569,
1.821285
],
[
1.471173,
0.588149,
-4.218502
],
[
-1.968651,
-1.114349,
-0.707544
],
[
1.138756,
-0.994612,
4.651891
],
[
-... | [] | null | null | null | null | null | null | 10.495423 | 3.230724 | null | CO_6971277831274446326086585 | 6971277831274446326086585068175950839975372673268862959707891363527256087620906047735498123008773877844808714951276240691112998510549091977305593087571665 | 2136678694321007825886006774038416012889381009758930903253543511205153346566987048802195517395117625936302709862494262923695710891354470109465626167211916 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93895,
3.14745,
9.14853
],
[
1.28836,
7.69416,
0.39294
],
[
4.43764,
4.56908,
2.62936
],
[
5.36298,
6.09105,
0.33634
],
[
0.75208,
-0.13297,
8.82924
],
[
0.36411,
9.1614,
5.19471
],
[
9.00827,
5.21328,
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_6200"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7227331669606664190592834 | 7227331669606664190592834985593112656469963940952088918665107949764490657377358175823096561011736926949047923213476388731861606784136520425441211526260685 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.839186 | [
[
1.558892,
0.475006,
-0.442669
],
[
3.54407,
-3.539314,
-0.825871
],
[
-4.028008,
0.316943,
-3.511371
],
[
-2.181628,
4.313696,
-1.431887
],
[
2.688807,
2.185371,
-0.943422
],
[
-3.404576,
2.909817,
0.860487
],
[
0.... | [] | null | null | null | null | null | null | 9.793022 | 3.221226 | null | CO_5286323593262101501462810 | 5286323593262101501462810809299238228901551170837195577436767946440543620298960621192996208520596159954626611393171906512954510339459505574061210627285999 | 3824488932550139584756208546996965794669398142909926715769447979709456281737242477668746820110295019003480072387385940456643458327121499063695230831484613 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87382,
3.00129,
-0.03178
],
[
0.89845,
7.19262,
1.09639
],
[
3.8354,
3.78812,
3.17338
],
[
4.68347,
5.15159,
0.60152
],
[
-0.35578,
8.93894,
9.20977
],
[
-0.0073,
8.54293,
6.11106
],
[
8.99073,
5.14674,
-... | [
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_1745"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1271693566447594321390166 | 12716935664475943213901668200506094209077504588745697323502419457082583504259928454514070709249197269051483952309071501098426681718659658538577416625912099 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.799319 | [
[
-0.86975,
-2.056927,
0.475121
],
[
2.397422,
-0.752374,
0.374328
],
[
-1.00569,
-0.432042,
3.767136
],
[
0.819101,
3.016427,
-4.622552
],
[
3.269433,
-0.028063,
-1.61846
],
[
0.51678,
1.787393,
4.244437
],
[
5.0044... | [] | null | null | null | null | null | null | 7.742067 | 2.71498 | null | CO_7572925290940244685905348 | 7572925290940244685905348454588798309404878622575934367899567988884244278232693019205219564463325082438855271558913604277024976724195896856521262428460353 | 12844775304162743533750950715175968733219242115457952655296996095954456004597757487894388628817830221475984627830800717788394607883881752270125232363997388 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77747,
3.22699,
-0.12204
],
[
-0.06858,
7.71751,
1.83402
],
[
3.67552,
3.97648,
2.92266
],
[
4.61806,
5.27976,
0.44079
],
[
0.01358,
0.0674,
0.27196
],
[
-0.09207,
8.66297,
6.6902
],
[
8.63268,
5.39176,
-... | [
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_1067"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1271521515901080724485336 | 127152151590108072448533601219984904278628712004085702574062786126546013058576368413050291784363711293056364773136404327079593643366074374915070960326819 | 2025-04-16T18:08:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.645716 | [
[
2.212305,
0.031064,
1.034046
],
[
1.869972,
1.189524,
-1.499489
],
[
1.462237,
1.047656,
-1.325166
],
[
-0.404762,
-3.787587,
1.13889
],
[
2.005579,
-0.935059,
-2.828887
],
[
-3.006188,
-1.731131,
1.892623
],
[
0.5... | [] | null | null | null | null | null | null | 8.694168 | 2.990237 | null | CO_1130849663563497832742813 | 11308496635634978327428132989284861515832837487741174389839555256971606165843639832149695911100179822689307521838788075395178501221260638974409407996023545 | 7523349513524646353471154714852148041907393592855556111991934791458315650552628739519639404711595221824162457726468384241928391874031967063363234094750210 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09595,
3.01259,
-0.40615
],
[
0.18697,
7.48661,
1.23156
],
[
3.96384,
3.77489,
2.77145
],
[
4.90485,
5.08567,
0.1807
],
[
-0.35398,
-0.52142,
9.71792
],
[
0.03451,
8.45814,
6.22507
],
[
8.94615,
5.31557,
... | [
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_2360"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1271502295786031482066090 | 12715022957860314820660900523589506316777833935236864441923120339208122770542096388697215636248762652366865701007409164454187002327598754877412519918255104 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.942615 | [
[
1.230507,
2.232795,
-1.913134
],
[
-3.402029,
-4.960821,
-1.424856
],
[
0.200009,
1.933602,
1.378069
],
[
-0.30943,
1.689307,
-2.279618
],
[
-1.760467,
0.970648,
-0.587617
],
[
-2.250658,
-2.89015,
-0.151024
],
[
4... | [] | null | null | null | null | null | null | 7.868909 | 3.133883 | null | CO_1058768858502782818604323 | 10587688585027828186043234179321909022686376655746967155529582479853361573925206755192757132259777690113810740981239890440033967385037895946433614470762641 | 10018870651799241442845569008741939894677993526664477809189702194524626558618649013248141095669542600738438137754103385071144727359197585364528857980511805 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.51098,
2.56772,
9.235
],
[
1.05161,
7.66851,
0.27462
],
[
4.27383,
3.62657,
2.38161
],
[
5.43759,
5.1554,
-0.06887
],
[
0.11511,
9.22697,
8.11163
],
[
0.0831,
8.57122,
5.38742
],
[
8.86947,
5.04577,
8.535... | [
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_6295"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272252080863688441343620 | 12722520808636884413436209377040968226293495064042588218660305294533617943388848809778648502780330227622289744577854780483256824298154708065795148621553454 | 2025-04-16T20:34:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.778922 | [
[
3.593635,
1.007659,
-1.155838
],
[
-0.198499,
6.017401,
1.451343
],
[
-0.680687,
-0.363038,
2.384264
],
[
1.105048,
-0.708035,
-3.009751
],
[
0.839743,
-0.76924,
1.070298
],
[
-1.494169,
-2.949223,
0.634139
],
[
-5... | [] | null | null | null | null | null | null | 6.276903 | 2.836364 | null | CO_6342782983912483511630102 | 6342782983912483511630102744302675367821203282182548230086681465606546942024288046988621159921508733946315683294153386029766563724053591809972005266704227 | 5677078991493254488453579390440963407268620282635364542472677356484194766868651136708925508693736914897718315134509571092230440843121404190927026959456515 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.66965,
3.09814,
9.24346
],
[
0.9481,
7.74015,
0.80289
],
[
4.10987,
4.3838,
2.68377
],
[
5.02683,
6.0224,
0.21618
],
[
0.11841,
-0.3727,
8.86633
],
[
-0.29133,
9.23185,
5.62676
],
[
9.00663,
5.2739,
9.102... | [
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_5142"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272263346592110200547990 | 12722633465921102005479909341930155450113503823269644347947610625729259168553289110296450947418658658757162285196746550484659678058925230924601532413481334 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.687424 | [
[
1.031825,
0.937791,
-1.673917
],
[
-1.365056,
0.504707,
0.60772
],
[
4.784737,
-0.363408,
-2.465412
],
[
-0.795412,
-0.51723,
-0.303872
],
[
-5.518058,
1.329721,
0.544224
],
[
-1.453933,
-0.627776,
-0.752639
],
[
2... | [] | null | null | null | null | null | null | 7.089746 | 3.094186 | null | CO_1196184563199613877979795 | 1196184563199613877979795751863674078883565651827677372551238308224243280020511019351088541697038456809873662649782959824555026579677689261256337480370086 | 3073735039398622510351513161462665610479332970531515275338837685572456351366384742745635561597456161689382017622657668816571503950663843352953951077666167 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3834,
2.97454,
9.13821
],
[
1.177,
7.84215,
0.20674
],
[
4.31136,
4.31982,
2.71286
],
[
5.4778,
5.80926,
0.13973
],
[
0.45964,
-0.23043,
8.70921
],
[
0.31783,
8.92022,
5.25303
],
[
8.96693,
5.24012,
8.590... | [
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_4955"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272333590197755229207870 | 12723335901977552292078703275014914102686601230691210117564923298093948282855351606892934514292610206108077584961130003777513913687289894950235406254318728 | 2025-04-16T18:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.614982 | [
[
0.259653,
2.86187,
-0.819507
],
[
1.501395,
0.179023,
-2.888635
],
[
2.778955,
-0.797129,
0.877657
],
[
0.477599,
0.154391,
2.679794
],
[
-1.206386,
1.810038,
-1.657834
],
[
-0.140618,
1.834061,
-1.27801
],
[
-3.47... | [] | null | null | null | null | null | null | 7.488582 | 3.176414 | null | CO_6578664063811801128650777 | 6578664063811801128650777187814142835221091773277402293339412192587684710615195118244771575711067727308672677566935658951686888455167027504034694089060483 | 1250144472907718471299488341320270421790976599273570750257122033346190820385491515277598260238533037694878198656404603234221009389449219170142893366910658 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.80679,
3.2764,
9.16887
],
[
0.70354,
8.11119,
0.16374
],
[
4.04752,
4.54253,
2.78211
],
[
5.12615,
5.81803,
0.12558
],
[
0.06573,
0.01918,
8.8197
],
[
0.15272,
9.04649,
5.49233
],
[
8.6305,
5.50468,
8.451... | [
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_5558"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272574487977593273688937 | 12725744879775932736889378159497588828215840217383010069656855381899933721953865223640459090745299588012552247293931843580783688707363832313522524137754650 | 2025-04-16T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.286978 | [
[
-2.721283,
0.423709,
-1.24249
],
[
0.675925,
-2.328709,
-0.237269
],
[
-2.040972,
0.995322,
-3.150328
],
[
0.533804,
-0.876895,
1.561986
],
[
-0.698117,
-1.062458,
2.03252
],
[
2.057095,
1.089085,
-3.159561
],
[
-1... | [] | null | null | null | null | null | null | 7.014271 | 3.120325 | null | CO_4218830749043494149276354 | 4218830749043494149276354123415938963238741093663206351371516901340776822109260104926860762393882821608447279808299398845104585746053010014071972198929130 | 7036742431272053198086977779191719968716688229826465034822362223906212446414131894889671097066550157942263875825639065196215868300650960783933774701108244 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
8.03669,
3.92499,
-0.43936
],
[
0.8667,
8.31512,
0.39787
],
[
4.41211,
4.70758,
2.59344
],
[
5.60745,
6.11489,
-0.02124
],
[
-0.14532,
0.22964,
8.97508
],
[
0.08965,
9.40796,
5.67211
],
[
9.26982,
5.41002,
... | [
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_8653"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272516021245153411910068 | 12725160212451534119100684142270969699520363247321421070459963211234938908761375052220286806693578014349105503224776743791578053007425101675015378018780486 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.087545 | [
[
-2.558789,
4.616289,
-3.761073
],
[
-5.234257,
-1.63918,
-1.327851
],
[
-3.031785,
7.309598,
1.333647
],
[
-0.70655,
0.680475,
-0.006364
],
[
-7.371095,
2.593248,
-2.163307
],
[
-5.771823,
1.397393,
-4.379735
],
[
... | [] | null | null | null | null | null | null | 9.307417 | 3.553883 | null | CO_6803065635273685904573149 | 6803065635273685904573149708653567564806277881815993250181593909140699861192598567022472220506190635632345700293708907900905869803013958086568377369383405 | 5814848654681069552412501050730775039667137028749853375557038035129259560534879658623116154363418274942100191305017272900048324823272329902650966140436492 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24051,
2.67779,
9.24468
],
[
1.0627,
7.86061,
0.31538
],
[
4.40214,
4.12345,
2.70181
],
[
5.22659,
5.37861,
-0.05435
],
[
0.11383,
-0.2943,
8.70058
],
[
-0.04798,
8.73289,
5.52713
],
[
8.92332,
4.99134,
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_9912"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272548079521659877766255 | 12725480795216598777662558991380074050024519197443632251406443707729299723785456803138698286738313709764574593242171203588948824502609819350335874755548631 | 2025-04-16T21:29:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.458772 | [
[
2.48962,
-1.914845,
-2.674058
],
[
0.168315,
-0.25041,
1.838418
],
[
2.308368,
0.836008,
-0.048115
],
[
-0.526361,
-3.581857,
0.599599
],
[
-3.816715,
1.448348,
-2.533898
],
[
3.0638,
4.992483,
1.806485
],
[
0.8983... | [] | null | null | null | null | null | null | 8.977518 | 3.128685 | null | CO_7843640641904286301214671 | 7843640641904286301214671785461464407609654173195850800970128231618875961772180464855927287880813010619738567863394224648580616010393294294621890437513981 | 2624657884504750929264136708567166529443179794296141672097752651508558803616953297839581641609388081725596182528773575120163518806354041216726955025175668 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.41944,
3.24833,
9.23053
],
[
1.05237,
8.13584,
0.46926
],
[
4.4286,
4.31105,
2.63128
],
[
5.45365,
5.95579,
0.12672
],
[
0.59035,
-0.06845,
8.87057
],
[
0.23308,
8.90191,
5.45609
],
[
9.19555,
5.49278,
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_6174"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272420776306015011431459 | 12724207763060150114314595785090567196626240846362804648760778531275004507422262460868962217261339920097142275121307627838099215924938933421964879022917625 | 2025-04-16T18:29:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.11397 | [
[
-9.021598,
-4.210078,
-0.161501
],
[
-0.288285,
2.10501,
-3.948099
],
[
-1.029475,
0.690554,
-1.435266
],
[
-0.586461,
-2.418028,
4.635794
],
[
0.495392,
-0.903516,
1.678345
],
[
-0.757354,
-0.315823,
1.726283
],
[
... | [] | null | null | null | null | null | null | 9.956911 | 3.462587 | null | CO_8740271713665162244211401 | 8740271713665162244211401738999547731523814426277327329627410174389450288439343129451130169505183524831314881038255109994340718932836872758218742843621221 | 8015204392258668696625038203829101328044691398926803149794850990301771454952551884532163405861874232608816248099290823265464767361568882844638078594454975 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.25874,
3.17385,
8.9466
],
[
1.34415,
7.69413,
-0.09625
],
[
4.53306,
4.31883,
2.60034
],
[
5.35326,
5.87026,
-0.07904
],
[
0.24861,
-0.10584,
8.53843
],
[
0.21502,
9.10563,
5.08722
],
[
8.95373,
5.5253,
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_2009"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1272476796299133033444684 | 12724767962991330334446846054772950352892305220938136228189992309056809097993364155741133574165670679004799313078887922410814939408470345654257120042217441 | 2025-04-16T16:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.213524 | [
[
0.681214,
5.468493,
0.627702
],
[
0.000296,
-4.52226,
-0.285655
],
[
2.363548,
-1.875858,
-0.192741
],
[
1.301557,
-2.402571,
-3.708734
],
[
2.523141,
0.264805,
-3.587453
],
[
2.453726,
0.557277,
-2.258863
],
[
-0.... | [] | null | null | null | null | null | null | 7.369118 | 2.96909 | null | CO_3707442624041010087824702 | 3707442624041010087824702422289922525726969814176837841283626039951607041552349203208295540886896567878866436379693612402020241551632452064056763610413718 | 5565458917349487924258351457459076914884026100462650509172481142603267872563979463864069918335005403967916170070554892600829017902391151189074559383479956 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.71263,
2.11275,
9.43769
],
[
0.91895,
7.21902,
0.63934
],
[
4.38136,
3.67995,
2.83658
],
[
4.98986,
5.1473,
0.27127
],
[
-0.01046,
8.91024,
8.68354
],
[
0.00077,
8.46548,
5.88627
],
[
9.08951,
4.86959,
-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_8454"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270576451856084261052006 | 12705764518560842610520063985121559682567913671240621559446748334093126545554650846496774098603970859027776859550231189297498213271217427922140638332186866 | 2025-04-16T16:30:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.198386 | [
[
-2.539362,
-3.849081,
0.727897
],
[
4.04126,
-1.780602,
-0.043725
],
[
-2.046412,
-4.548911,
5.78937
],
[
1.099022,
0.275755,
-4.264173
],
[
-2.056936,
-2.438799,
0.492974
],
[
-1.527599,
1.295998,
1.220044
],
[
0.... | [] | null | null | null | null | null | null | 7.641806 | 3.069147 | null | CO_1861442674870649787590434 | 186144267487064978759043492606635010843677858104985667099461272672912784004841050479873767829459496824930287483811706312610309140895442263959321954463423 | 11226316236583421081025588463194461604512602486813482548858303645280622412364753783198017453345504197324510489580787825122785780643208596988904783510287819 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12407,
2.79433,
-0.10539
],
[
0.46593,
6.92345,
1.20821
],
[
3.94781,
3.56496,
2.67235
],
[
4.74068,
4.97252,
0.37373
],
[
0.01538,
8.50764,
8.94917
],
[
-0.23556,
8.29477,
6.24004
],
[
8.62687,
5.08026,
... | [
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_5326"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270709244776361304012890 | 12707092447763613040128905353393826418694705840516866979126327912803566630721892855104556322582386174893335766470435734576573021210833458315993296433112547 | 2025-04-16T18:06:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.850079 | [
[
1.988554,
0.903856,
0.30371
],
[
4.305646,
-3.769587,
-1.255663
],
[
-1.088573,
-0.123174,
2.663848
],
[
3.793512,
0.08465,
4.075464
],
[
0.247257,
-1.533937,
1.500242
],
[
-2.439813,
-0.427283,
-0.774795
],
[
1.03... | [] | null | null | null | null | null | null | 6.132084 | 3.118481 | null | CO_1276788435695729989892781 | 12767884356957299898927818494285931681104649322958253928314326322655778032127760224781978162667513488992742437611710344856701845965149686862877034153353273 | 11716293349850682971166396478745307047372862087217725270061084824735613217466417270424306938738068902377262238930684912771087089287212158880153520522213009 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92712,
3.41733,
-0.1655
],
[
0.09887,
7.94895,
1.40897
],
[
4.045,
4.13333,
2.96544
],
[
4.35868,
5.36975,
0.19809
],
[
-0.31689,
-0.01264,
9.62817
],
[
0.01871,
9.14303,
6.36025
],
[
8.99871,
5.53417,
-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_7139"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270719579830336594106774 | 12707195798303365941067743982658140368067119670020426836281507107299221973200728120389413312943454863201074971505671820894127967698185871408304471858237173 | 2025-04-16T16:03:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.94771 | [
[
-0.132136,
0.65893,
0.33446
],
[
-2.904145,
3.200436,
-0.470826
],
[
-1.891089,
2.298818,
-2.163794
],
[
-1.99534,
1.89346,
2.884852
],
[
0.158593,
-0.255496,
-0.136748
],
[
-0.92314,
0.735947,
-2.029803
],
[
0.699... | [] | null | null | null | null | null | null | 6.762448 | 2.64051 | null | CO_1173890851787973146501565 | 11738908517879731465015651784079409785803402081393840188491088031096535087101712526470164188329627777377491447967764775844380284294340180113869677708127000 | 2245202787927437707402054872641629134096206033351338665341487924477001899156302471296152256455660214938779491732039603859954556408151806128457241013023488 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93754,
3.20096,
-0.16967
],
[
0.33993,
7.14396,
1.2184
],
[
3.89362,
3.93373,
3.04959
],
[
4.5742,
5.42181,
0.24913
],
[
-0.26829,
9.01316,
9.15958
],
[
9.53571,
8.72366,
6.15782
],
[
8.52525,
5.46333,
-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_2894"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270876950112678953881619 | 12708769501126789538816198507567025635176153679202929164001128587362002436904121262251450069051472533664862113722568848948046967355965098757896515060504755 | 2025-04-16T16:49:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.921469 | [
[
0.058509,
0.939957,
0.054076
],
[
0.437706,
2.441358,
3.979764
],
[
-0.411982,
-0.03443,
1.688364
],
[
-4.290284,
0.800676,
-1.165514
],
[
0.479883,
0.443047,
-2.219229
],
[
-2.148252,
-1.726368,
-1.315417
],
[
-2.... | [] | null | null | null | null | null | null | 8.380968 | 3.109949 | null | CO_4128617674357048040516092 | 4128617674357048040516092675553064718933910697699790183339461204744513140394825514290135539113976915129792734370230346372165516116517661718985238791021770 | 7298675407840091564248811237627175325404365672174618554251385158339511954351235361396415651287789352960289151599139111818280621557298065925195358926907979 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81738,
2.94924,
9.21013
],
[
0.9547,
7.93677,
0.4187
],
[
4.32658,
4.16841,
2.5874
],
[
5.39644,
5.84339,
0.20084
],
[
0.27422,
-0.06445,
9.17759
],
[
0.22638,
8.9521,
5.70753
],
[
8.80309,
5.18118,
8.870... | [
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_3925"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270689511547659268747209 | 12706895115476592687472092270410392122327447927135477935640798243262586830138729245656923044849615180028015793528475274029229641312324302186404729081456221 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.468987 | [
[
-2.294385,
-2.218064,
0.33079
],
[
-1.659612,
5.617657,
-0.729744
],
[
-1.564865,
-4.615137,
1.140185
],
[
1.338202,
2.365475,
3.185056
],
[
0.64021,
-1.681187,
-0.302412
],
[
3.089763,
3.010955,
2.184649
],
[
1.35... | [] | null | null | null | null | null | null | 9.133755 | 3.402472 | null | CO_7615426549806699199726801 | 761542654980669919972680180210268404617326373087671112035703794557431983498170733839046169622695901512650664408288919325972863743323257923848324293679369 | 8901548548343084827317712933730341794237756604937625080514987758709250345529015495646252476701142145704911076319709226175455222605172866025401375216197535 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02272,
2.50594,
9.24691
],
[
1.15209,
7.27231,
0.53199
],
[
4.49931,
3.90461,
2.72657
],
[
5.00351,
5.1634,
-0.02183
],
[
0.23106,
9.14178,
8.37547
],
[
0.04392,
8.47745,
5.45028
],
[
8.95828,
4.61548,
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_7339"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1270995935821417411538809 | 12709959358214174115388096797670278351475266998654593136326717014026714320453761938986577525073311968420403584703522470627253458494086585584406047717549017 | 2025-04-16T17:11:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.242541 | [
[
2.355967,
-0.314297,
-0.275607
],
[
1.729675,
-3.794171,
2.527022
],
[
1.297045,
1.105685,
-2.633422
],
[
4.024331,
-0.391953,
2.65879
],
[
4.267809,
-0.725121,
-0.94608
],
[
0.888466,
-1.170621,
4.478852
],
[
-1.7... | [] | null | null | null | null | null | null | 6.225985 | 2.750206 | null | CO_1092250687600392002280466 | 10922506876003920022804664051573014713273293542879279993155743674698736986550203204597049487077997683659227574816033415771513336952348186532951050778502311 | 1485613999241081755538410870908911776639288552787078327465384780152464758770775883872954020518900442863143729643333502575621724113326559370041493453455157 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15871,
2.71748,
8.93715
],
[
1.16372,
7.72166,
0.08687
],
[
4.53883,
3.78017,
2.59846
],
[
5.13654,
5.3224,
-0.04542
],
[
0.17859,
9.16676,
8.1233
],
[
0.12776,
8.97944,
4.97441
],
[
8.99554,
4.93705,
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_6762"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1271195595216275784724026 | 12711955952162757847240269628816323105372698172597688143324944587544950956974060696957873627085358529317719354811706200223810737486215202588517169064169289 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.156917 | [
[
-0.61961,
-0.998981,
2.048723
],
[
1.943921,
2.00535,
-3.54618
],
[
-1.559738,
-3.409617,
-6.882403
],
[
3.978289,
-0.725467,
1.742445
],
[
1.776162,
-2.282142,
-2.300221
],
[
-0.964344,
-1.651065,
1.736401
],
[
-1... | [] | null | null | null | null | null | null | 9.054385 | 2.889805 | null | CO_2786708264390252950067121 | 2786708264390252950067121755266666896819177562990640133123395856364429588855750068060477099581744211202832915811625769845822315737261766717251323227658468 | 2053100658123824395435664616067926689969535963230713180349882489559949013013742002692745969027867344144589548828123056044326422844694587026742896782185627 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.95261,
3.69112,
-0.42417
],
[
1.50518,
7.58731,
0.75392
],
[
4.6569,
4.2822,
2.95823
],
[
5.63435,
5.95772,
0.57629
],
[
0.36628,
-0.40652,
9.37625
],
[
0.35553,
8.81014,
5.67156
],
[
9.43103,
5.06371,
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_6893"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1271951433088133563628966 | 12719514330881335636289663445469367662124687975344024031604576029957215393595335451146718338686643409923960088491844103172172278820998449120630528899396987 | 2025-04-16T18:06:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.243725 | [
[
0.236719,
3.071981,
3.260866
],
[
0.422601,
-2.62201,
3.785513
],
[
-4.733691,
-0.05044,
-1.898459
],
[
1.017362,
-0.909104,
-1.939905
],
[
-3.611359,
1.192988,
-3.26592
],
[
-2.713007,
-2.256113,
-0.556081
],
[
2.... | [] | null | null | null | null | null | null | 6.823854 | 2.779859 | null | CO_6537915782676707438192599 | 6537915782676707438192599047675861187354595524389190465823122795160351865852325514830580668555336601749589393562143379824486700522482179147303717453190992 | 12518122570524316982323437441410256677287291896747141634862504567460823791059326940231057005543291336969358643186766099817333863268247636584644502690388001 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38524,
3.74424,
-0.43304
],
[
0.90429,
8.04471,
0.62886
],
[
4.1799,
4.39955,
2.82989
],
[
4.87959,
5.81214,
0.12662
],
[
0.62765,
-0.1811,
9.06939
],
[
0.26437,
9.02423,
5.57655
],
[
8.65538,
5.5198,
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_8751"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |