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_1963279596889477439008030 | 1963279596889477439008030480307483364939427378710912673004645778764726493442710594802245705719327534339903428321663051324435066175321404290166850917491066 | 2025-04-16T20:28:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.21558 | [
[
0.054465,
9.371543,
-2.68922
],
[
-1.214442,
-2.913508,
0.147766
],
[
-0.033607,
-2.362328,
0.160961
],
[
-1.652386,
1.566768,
1.074778
],
[
-3.967794,
-0.535057,
-0.690214
],
[
-1.444453,
1.672544,
-2.051912
],
[
... | [] | null | null | null | null | null | null | 9.749907 | 2.954695 | null | CO_2827027288281336290236597 | 2827027288281336290236597560652036614942579527006338222769919622977124225191061168061861195639097291447175326603799342539120734154342395714567452639320056 | 6420356482491419457705377629194789944644278655923378954669152167766122238216588681494969332625652869845214090298027331789410087103009100367776574901074314 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75248,
2.40998,
9.35707
],
[
0.89873,
7.1392,
0.89177
],
[
4.15572,
3.99719,
2.68237
],
[
5.24414,
5.44148,
0.20149
],
[
-0.12637,
8.86146,
9.00236
],
[
0.25867,
8.54911,
6.09081
],
[
8.57566,
4.73255,
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_4244"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1962750120872268913494966 | 1962750120872268913494966599041315362520132623521832218408900939400374296810272762562700415759740958426403809999941740501968942341450594313348487839949923 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.459412 | [
[
-5.038897,
-2.682466,
-0.523406
],
[
-2.419589,
-1.627168,
-0.987546
],
[
-2.262094,
-0.646963,
0.05437
],
[
1.341025,
-2.033376,
0.114201
],
[
1.307028,
0.213313,
0.312638
],
[
1.313416,
-1.264909,
1.449791
],
[
-... | [] | null | null | null | null | null | null | 9.293425 | 3.005647 | null | CO_2181303375481076536502562 | 2181303375481076536502562661344199673511032624448084182637728784789457613488077326401214327770810795939527934614470206564395113511148818178840563705605265 | 10820981411553624491647693921943686217665911319111959436441369445585909493666548901218357353694345996758532492769046582804552900060135959776875305177374228 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15252,
3.42833,
9.34186
],
[
1.32538,
7.72007,
0.01709
],
[
4.59142,
4.43507,
2.79766
],
[
5.28114,
6.04899,
0.13414
],
[
0.90283,
-0.32935,
8.40161
],
[
0.12606,
8.92503,
5.24299
],
[
8.84632,
5.57698,
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_52"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1966059935253167540816361 | 1966059935253167540816361849756839196639229817027643820987250296904077317392959790543329767127320796331638120133864055353526829835579750254203435720021764 | 2025-04-16T19:57:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.2259 | [
[
2.195151,
0.877511,
-1.731306
],
[
0.893013,
-0.797174,
2.901153
],
[
-2.681717,
-2.512271,
0.438929
],
[
-1.382927,
2.635816,
-4.884513
],
[
-0.395718,
1.252694,
-0.139714
],
[
-0.327477,
0.127586,
-2.307949
],
[
... | [] | null | null | null | null | null | null | 6.316364 | 2.53379 | null | CO_1278160741671026014630071 | 12781607416710260146300713600964152155428478162691495254830357864065167089791941077028560363516501206710184184643192315161193930445906523142311036086180009 | 10666583649258461315892993194761020291183312573389605290118202097423738431238737847859271383144018751492510233236449344926142694464445244519672828496645298 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.46057,
2.56546,
9.36307
],
[
0.41831,
7.31133,
0.97814
],
[
3.91585,
3.88628,
2.85293
],
[
4.75656,
5.23018,
0.28442
],
[
-0.21687,
8.97038,
8.92937
],
[
9.61294,
8.48729,
5.72687
],
[
8.70227,
5.31254,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5973"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1977309469895016168798524 | 197730946989501616879852408368611859131255212859406645710961534339317475427607542715202503135264806246450779211563648591579466928878260641008939307402249 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.847021 | [
[
3.276416,
-1.181939,
-0.312764
],
[
3.352246,
1.651391,
-2.198981
],
[
2.114887,
-2.464457,
-2.225779
],
[
-0.707888,
3.358236,
-0.604716
],
[
0.257248,
-1.495119,
0.846297
],
[
1.698249,
-2.787853,
2.187425
],
[
-... | [] | null | null | null | null | null | null | 6.0575 | 2.948059 | null | CO_1240530551676556112503676 | 12405305516765561125036768671052492739171097073471844082118540945480808010610985645578136963563639221769277192783697525163396611370247757796600710470849426 | 6597221881018958463863635233823988702049864249751257895907400144435327089219709100492429488610842823734885985004564192918774512972737758808824712490505190 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07259,
3.03045,
9.25074
],
[
1.05815,
7.8817,
0.51919
],
[
4.44153,
4.37354,
2.84969
],
[
5.27375,
5.4978,
-0.0129
],
[
0.3848,
-0.12953,
8.70318
],
[
-0.12402,
9.00012,
5.38091
],
[
9.08357,
5.4776,
8.54... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1909"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1975527461606208340124306 | 1975527461606208340124306381438321429767935740365760323552742752145682469208368258801245188667125485748489747409104421753055661620762511513992152011389651 | 2025-04-16T18:15:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.64556 | [
[
-2.182029,
1.205624,
0.906007
],
[
0.126003,
0.141261,
-4.026842
],
[
2.020501,
2.235207,
-0.395371
],
[
-0.233925,
3.183084,
-5.57239
],
[
-3.933911,
2.906785,
0.17429
],
[
1.841925,
-0.510134,
1.307317
],
[
-1.16... | [] | null | null | null | null | null | null | 8.947446 | 2.939387 | null | CO_3102166473675955036758408 | 3102166473675955036758408378225496431737130636391942259571457977798601414184872679170519033361348890706223119239331724637105488050035494842556813076430115 | 9048776166115876299568538948719470402041523955859228581141448350675046432111324031957200515355206821279107105082334675446877510649446207671473246430231645 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8833,
3.01598,
-0.29914
],
[
0.00243,
7.48456,
1.45232
],
[
3.739,
4.04279,
2.85236
],
[
4.72355,
5.38713,
0.18733
],
[
-0.39285,
9.16743,
9.24662
],
[
-0.23347,
9.13096,
6.33456
],
[
8.45146,
5.29988,
-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_3561"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1978491030190209112627685 | 1978491030190209112627685734870264975504094814980024128391938563704640528558216522486156840292841713395426015121919568609926048430174951869372156700808679 | 2025-04-16T16:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.442348 | [
[
-0.551768,
1.313047,
5.933522
],
[
1.560989,
1.011557,
-2.959884
],
[
-2.545436,
1.569948,
-1.054598
],
[
-2.321902,
0.385804,
2.704872
],
[
-2.591451,
3.140784,
-3.283023
],
[
1.296927,
1.916682,
0.938899
],
[
2.8... | [] | null | null | null | null | null | null | 7.137651 | 3.253502 | null | CO_1191183610801629466452674 | 11911836108016294664526748989402078619166462713082041798975781312459425413397659377893497053508423924347469847845338253881347683677875995074488571979820618 | 10034542603523718722068514210248455554618976227434318629805395197256036027010850994835892519301259283889617216397598489067073494078687104172713451251702874 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03159,
2.64161,
9.35003
],
[
1.05398,
7.17276,
0.9218
],
[
4.31342,
3.95805,
2.81988
],
[
5.27784,
5.56299,
0.20777
],
[
0.02239,
8.79723,
8.75371
],
[
0.45059,
8.56579,
5.95686
],
[
9.44463,
5.07345,
-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_7305"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1978697545201398724630602 | 1978697545201398724630602886597622841125183245959239956109208659786691565326969848883553768882782435237285446635462634052082826123098981432662580628147981 | 2025-04-16T16:31:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.903373 | [
[
4.462534,
-1.556221,
0.853631
],
[
-2.247549,
1.848588,
-1.314986
],
[
0.530831,
-0.349855,
1.415182
],
[
-4.824801,
5.067356,
0.816618
],
[
2.586755,
-0.836441,
3.088153
],
[
3.275709,
0.885992,
-3.010341
],
[
2.9... | [] | null | null | null | null | null | null | 8.663291 | 2.94806 | null | CO_8185483924091040342758829 | 8185483924091040342758829585326932759190492652591738053834664049265799761564707561991389260103192324518544797844506760025014375937663786410702398626814899 | 9168411875387377475916545016372302304523080571813211593608240328885068880872698528983275558572838035775781499940466374481403346690393894013762091833879054 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00296,
2.89303,
-0.32991
],
[
0.6065,
7.12378,
1.08735
],
[
3.89475,
3.90504,
2.85667
],
[
4.99568,
5.1333,
0.17524
],
[
-0.12913,
9.04381,
9.12612
],
[
-0.06286,
8.75709,
6.32695
],
[
8.64259,
5.34678,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1143"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1981120541314345037104768 | 1981120541314345037104768043458491385623214359437964643875183181673180741763131800010939292903335717399321181042009536626956034128661048823084424104763258 | 2025-04-16T20:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.196352 | [
[
4.228393,
-2.152337,
-3.499993
],
[
-0.174362,
1.676628,
1.222114
],
[
2.09406,
3.033677,
1.898989
],
[
4.268724,
2.853027,
-3.55344
],
[
1.048176,
-2.167431,
-2.495168
],
[
3.104783,
4.600402,
3.558259
],
[
-2.917... | [] | null | null | null | null | null | null | 7.941688 | 2.911098 | null | CO_1227950876887556027733976 | 12279508768875560277339769195895999769336139297645389188394599694703256418693759978361198217565993587653679568842838386646405603371379265916729308674814596 | 12750360088686164766566165077908016666358702048713286359371685987732011056989929502812553353417332077303485362242819162453605284857878816905931322778035521 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43035,
3.2368,
9.29466
],
[
1.36782,
7.54217,
0.82016
],
[
4.29225,
3.87691,
2.65965
],
[
5.35726,
5.55478,
0.36158
],
[
0.28842,
9.03734,
8.70583
],
[
-0.13232,
8.50422,
5.69776
],
[
9.44611,
5.37383,
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_7974"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1981739563289842304090811 | 198173956328984230409081143287826715537737346371669331150747156991978408772486189858062777800736024192543848100228963516377347854295636486196436559731477 | 2025-04-16T20:08:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.597122 | [
[
-0.476318,
0.857081,
-1.938792
],
[
-3.72721,
-2.398136,
0.751975
],
[
1.274382,
-0.03759,
2.289578
],
[
-3.518621,
-3.574516,
-0.766014
],
[
-2.015326,
0.680783,
-0.639034
],
[
-0.777674,
-1.976141,
-1.036413
],
[
... | [] | null | null | null | null | null | null | 6.94559 | 3.080065 | null | CO_9003529872034580258667282 | 9003529872034580258667282431749860726090064981222849069465372212646247498315198159632271387314472738091138110140113569440793623910261280455502142788048568 | 9751608740396141809643419045961728931724458242354210219770474094704769798855317275566709450070817870836997147667474457109375717731588516335194315372274619 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14859,
3.35692,
-0.35292
],
[
0.88735,
7.54417,
0.82929
],
[
4.20281,
4.05084,
2.78631
],
[
5.04211,
5.73942,
0.33501
],
[
-0.22105,
9.23903,
8.73379
],
[
0.11909,
8.76569,
5.87357
],
[
9.15954,
5.45046,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3373"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1983886382135792125878559 | 1983886382135792125878559622373140240259483969096210305396583362580959553211479746899226119683273538193533308702955536654823843957442839526856755204437568 | 2025-04-16T21:21:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.054466 | [
[
-0.116222,
-1.964119,
-0.98618
],
[
-1.348724,
1.179448,
0.268799
],
[
2.719182,
-1.113341,
-1.94252
],
[
-3.380498,
-0.74015,
-0.87412
],
[
-1.624043,
-0.827582,
-0.304254
],
[
1.17821,
-1.146125,
-3.770417
],
[
-... | [] | null | null | null | null | null | null | 7.171305 | 2.879604 | null | CO_1233333201886107552365674 | 123333320188610755236567458942716219393687483981785171044155504163313446228419045627388373317644054322553869606035558246031230459166242379489191584428941 | 11202990216649490169889384244732600261673122448250365514174057379285385053549416019389311809119157970959042208366653508636843476303522629549179328411326022 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9651,
3.48213,
-0.15776
],
[
0.13131,
7.84887,
1.35547
],
[
3.97122,
4.12574,
3.00286
],
[
4.56411,
5.37338,
0.2533
],
[
-0.14587,
-0.05909,
9.7162
],
[
-0.03003,
9.21895,
6.31515
],
[
8.96921,
5.60112,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7147"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8553018268643479088513262 | 855301826864347908851326234883928684344066972910304423715224974660849165985351561853709669584335537983585523818893456285933859179199846453890649027983 | 2025-04-16T17:28:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.180831 | [
[
-0.791099,
4.458923,
-0.102888
],
[
-0.706447,
0.390282,
-2.921193
],
[
3.436619,
-0.885899,
-1.979814
],
[
-0.611404,
2.297656,
3.536098
],
[
-0.805432,
-4.674428,
-1.721319
],
[
-1.231129,
0.409553,
1.21651
],
[
... | [] | null | null | null | null | null | null | 8.905078 | 2.863004 | null | CO_3050577924630004363608127 | 3050577924630004363608127983332004404267178044327125142383672373216746315725593572680882789481218390107933455113445305643927211095462454494457300720137672 | 3657677790484227954230299468251637105669623270997853340297043965519348302646091341066045161371985457902773157106622526845805530094515348023105692660527092 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82158,
3.25582,
-0.17302
],
[
0.36395,
7.49055,
1.04365
],
[
3.65542,
3.99943,
2.93911
],
[
4.55065,
5.5148,
0.23882
],
[
0.11342,
-0.06916,
9.55479
],
[
0.07745,
8.94465,
5.96469
],
[
8.69277,
5.39076,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4628"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8553145614544280641416006 | 8553145614544280641416006991773990068430826255952257309310679186647643431032657860191213827952067197803734359700485566752544155002442197256191296098553551 | 2025-04-16T18:23:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.949018 | [
[
-1.221868,
2.930288,
1.232516
],
[
-2.663526,
0.40346,
-2.41601
],
[
-2.846582,
-0.82042,
0.518039
],
[
-0.722536,
-0.656704,
2.428251
],
[
3.471668,
2.583744,
3.078377
],
[
0.603761,
5.296393,
-0.791928
],
[
0.739... | [] | null | null | null | null | null | null | 7.212073 | 2.837015 | null | CO_6308404636384470708938304 | 6308404636384470708938304839830474952217772686225517693321402307639356577533172263316342297255292184372623257990897412591007354656271674539492152360920541 | 5368221878655483446659063073036633255860669227957194607186236257985518147126222951213671511657938184701025645421020784413227882252031170809164843280738350 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.62435,
3.55166,
-0.42162
],
[
1.20621,
7.8998,
-0.05255
],
[
4.55591,
4.43637,
2.73432
],
[
5.43065,
5.70117,
0.04592
],
[
0.09623,
-0.08321,
8.47192
],
[
0.24116,
8.75316,
5.15877
],
[
8.94655,
5.17161,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1939"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8549727147249636603190156 | 8549727147249636603190156197155237817957985966757123289411894220363528121564748348046993085816660822462370329087733801687649281514579309211373449438280475 | 2025-04-16T16:01:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.555334 | [
[
-2.996813,
3.154036,
-1.030626
],
[
-1.481381,
3.984609,
1.466915
],
[
1.737865,
2.473902,
-0.249489
],
[
2.648421,
-2.649719,
0.252859
],
[
-0.032738,
1.540294,
-3.262008
],
[
-0.215474,
1.067426,
3.116468
],
[
-3... | [] | null | null | null | null | null | null | 6.473385 | 2.751365 | null | CO_2886267638836259601180445 | 2886267638836259601180445840087266691808283263917595223961122756316858029668717508203770919372736244889533531025216007261349089741339402392728363855943990 | 7218219980402284530499776655198407582216609918153432254209919596802030509131825134214631327868485802805646644023529002955016382999702071461850292190358330 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40402,
2.75755,
9.32504
],
[
1.2822,
7.71503,
0.14647
],
[
4.74013,
4.21708,
2.68391
],
[
5.51697,
5.70382,
0.09095
],
[
0.58372,
-0.16877,
8.80291
],
[
0.51699,
8.77545,
5.20393
],
[
9.29171,
5.06229,
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_3163"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8549662328032472636151426 | 8549662328032472636151426848852899934013989012156645293823555189028958357715689379075354194981558244832886861262457404640622015253660850549371211487489934 | 2025-04-16T16:08:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.616402 | [
[
-0.679437,
-0.369933,
2.930868
],
[
2.818227,
2.380293,
0.238751
],
[
-1.230138,
0.612546,
0.094924
],
[
2.405662,
-0.661127,
2.031901
],
[
3.331966,
3.885221,
-0.591054
],
[
0.531234,
-2.823731,
0.407107
],
[
-0.8... | [] | null | null | null | null | null | null | 7.207962 | 3.13929 | null | CO_1198102637266261211201916 | 11981026372662612112019163153334111128837196210152189879090945033963926046782981958663325782790338457932515466751660593617330822995974715785278096301447948 | 8518559571748747912988232459202761743660359558547500903939940753214807167014122760596951210101266510366599668478680439972819437029360287266633086597006605 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00446,
2.89749,
9.07297
],
[
0.80511,
7.4839,
0.42793
],
[
4.47398,
4.29046,
2.57654
],
[
5.23502,
5.77365,
0.01363
],
[
0.13837,
9.14989,
8.3624
],
[
0.2314,
8.81496,
5.28668
],
[
8.98945,
5.06104,
8.509... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7480"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8549450485811530745675894 | 854945048581153074567589429197885065249964763718158796246827192070892430488009643596797759281356466314179545206626410717289718956032380793377101744134924 | 2025-04-16T16:06:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.117244 | [
[
2.684886,
0.568795,
3.685318
],
[
2.316302,
2.562584,
-1.84537
],
[
-1.504297,
-1.013037,
0.652315
],
[
-2.280654,
-2.907033,
-1.949823
],
[
-1.614385,
1.577414,
2.123472
],
[
-1.983325,
-1.039762,
-2.259534
],
[
1... | [] | null | null | null | null | null | null | 11.186102 | 2.927574 | null | CO_1073327284070418435467748 | 10733272840704184354677485361707470453517978325377093372843470960330719426744220679567224763739645087442938114064603451078965919583640581904774750991481073 | 4235810129215607649360051625663034631486683193253845754378243755810042819558797477573294429958865091654311669156069271521825323502399568567881462153036394 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51899,
2.71466,
9.42306
],
[
0.70458,
7.24432,
0.76709
],
[
4.16304,
4.28783,
2.76568
],
[
5.10281,
5.78772,
0.19059
],
[
0.1715,
9.15906,
8.77209
],
[
0.16233,
8.88307,
5.92745
],
[
8.53634,
4.79269,
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_2425"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8555480072020890295203285 | 8555480072020890295203285677474634818658839422374538588522579414491569440820725513182986315662438250624888948802633859427535315869933934162111709412731964 | 2025-04-16T17:26:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.632872 | [
[
-3.198877,
-1.047537,
2.941589
],
[
1.400467,
0.270783,
3.498152
],
[
5.746657,
-1.424241,
-0.581066
],
[
1.550191,
-0.091766,
2.131063
],
[
-2.824089,
0.460466,
-1.400473
],
[
-1.205799,
1.735438,
-1.458267
],
[
-... | [] | null | null | null | null | null | null | 8.097315 | 2.708149 | null | CO_7226562760962685050166024 | 7226562760962685050166024956831254841961906037504877568492313117216875809638787779558712681224062531733351472442278222780095873156630758192118026867587248 | 10095699099433757761444962528100723287537638973159878591575250825030486278890755695040467782550131079453735857456361306693358360522187988821888857091246075 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.52653,
2.81044,
8.77482
],
[
1.54581,
7.5066,
-0.026
],
[
4.62745,
4.15722,
2.42918
],
[
5.78324,
5.68591,
-0.09143
],
[
0.69628,
-0.23091,
8.7206
],
[
0.50049,
8.7558,
5.3045
],
[
-0.40013,
4.95138,
9.06... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_711"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8568788326937236486419805 | 8568788326937236486419805966510696145320400869896878372628218309154483694394980690020009194376365765466739097662441960011531438871426597770170765702629222 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.853032 | [
[
1.277573,
0.790856,
1.61517
],
[
2.20153,
1.180818,
3.604031
],
[
-1.672563,
0.57437,
-2.286754
],
[
-1.734314,
0.375938,
0.729941
],
[
1.009673,
1.676239,
1.574629
],
[
1.179099,
3.143271,
0.735664
],
[
-0.512978,... | [] | null | null | null | null | null | null | 7.512371 | 2.824701 | null | CO_2489540076455887186630481 | 2489540076455887186630481129471059515495714810292442424675680838097371503906801535045227709363535712283690362298689081532938810585587331886327667635588869 | 9258206446701135784662516410266292641250587549135544399963266397688329481462979863950892021659446353247093142359064956009642826536814911878384919085868471 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64325,
2.20327,
9.40938
],
[
0.52939,
7.0997,
0.89702
],
[
3.95453,
3.72831,
2.90517
],
[
5.03792,
5.00169,
0.16679
],
[
0.05833,
8.89116,
8.95753
],
[
-0.06181,
8.8449,
6.12155
],
[
8.93357,
5.15468,
-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_8981"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8573456355359974796312187 | 857345635535997479631218706538939796099610216067673913263397607919571180249251297784586923856987593175836005486398588725437237022581176882100142853948404 | 2025-04-16T17:57:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.878669 | [
[
-2.854643,
2.726067,
-3.706543
],
[
-0.250397,
-2.045377,
-0.578067
],
[
1.958081,
-2.981993,
1.273739
],
[
3.46473,
1.243755,
-4.433221
],
[
1.453771,
1.048778,
-0.104179
],
[
0.916929,
-0.824502,
3.050368
],
[
-1... | [] | null | null | null | null | null | null | 7.154786 | 2.926395 | null | CO_9698727851320331791659474 | 9698727851320331791659474402660281913972287871281800570077033362732058041788687868600258892169205251727069974214160742860978860232747189343786378707244802 | 9172330764499013382970955144571905546322208967671346174348623794657329335179661442389506549344668345792308127118081344561636047346911334271021571797115735 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19084,
2.87107,
-0.13306
],
[
0.6744,
7.21293,
1.18577
],
[
4.02927,
3.92746,
2.95518
],
[
4.78997,
5.09923,
0.45453
],
[
-0.05295,
8.95853,
9.2926
],
[
0.20275,
8.31523,
6.3146
],
[
9.22706,
4.92271,
-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_5387"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8573370359235389054006850 | 8573370359235389054006850742639803647993944246744028683750164824132175752618568426595116711727335110743094287842896915395353206353681150056175512674798295 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.580385 | [
[
1.524971,
-1.510189,
-0.804791
],
[
3.361604,
3.181845,
4.393183
],
[
4.857673,
1.716893,
-3.465739
],
[
1.487627,
0.035278,
-1.765921
],
[
0.030304,
0.647685,
-3.214474
],
[
0.699161,
0.728228,
-0.429766
],
[
2.99... | [] | null | null | null | null | null | null | 6.381581 | 2.560007 | null | CO_9386358068654338221993276 | 9386358068654338221993276597712600739265677316188685911507835700026943270193648934317562017344535706308213903876888849100587691510841698648259581199241673 | 11024351033542696283915774767240062390599114772009456521041419264773651830243927647978641856333822500616344064235322890094795223406980160837541843806126577 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89585,
3.14541,
-0.3239
],
[
0.42882,
7.27232,
1.07346
],
[
3.68048,
3.89856,
3.00113
],
[
4.59299,
5.13814,
0.44575
],
[
-0.26628,
8.97553,
9.07468
],
[
-0.20436,
8.47104,
6.06427
],
[
8.80113,
5.29044,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7776"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8574645663456622339547391 | 8574645663456622339547391767739665301948778668088413997184333221126379853646068653851440885106235676865886893751932712694950162643004987881761795680660747 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.277347 | [
[
2.020786,
-4.050665,
-4.653386
],
[
-0.42968,
-3.345757,
0.071238
],
[
-0.229462,
-0.792158,
-0.848202
],
[
0.588748,
-2.347336,
1.953471
],
[
3.948458,
3.10881,
4.988981
],
[
-3.64707,
-4.874197,
0.543756
],
[
0.2... | [] | null | null | null | null | null | null | 9.494884 | 3.135172 | null | CO_8273549209193104922210082 | 8273549209193104922210082568311015681522509997002311324574898257194634516050841851666829079839575479683943916762832765305669807968853814970001507005558129 | 8592520426530205462896949738695176716921286084664505772147791433742551029210010623984694297279295663121971454237777051624355832130441644251877038149623717 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20357,
3.18874,
9.25769
],
[
1.21304,
8.02783,
0.44395
],
[
4.57003,
4.56511,
2.6432
],
[
5.45039,
6.01295,
0.15814
],
[
0.64233,
-0.21544,
8.80332
],
[
0.35828,
9.15093,
5.3592
],
[
9.07462,
5.37255,
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_6188"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8561733216845628114677866 | 8561733216845628114677866682812484683181992057992722261371269549713850793471477517166242886279789784110033434804950613774053608704013254922504180664627255 | 2025-04-16T15:23:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.190259 | [
[
-1.651767,
5.442484,
-3.237987
],
[
-3.882859,
-0.738527,
-1.615109
],
[
-2.385927,
5.817481,
0.900477
],
[
-0.769105,
1.098193,
0.468027
],
[
-7.709725,
2.634794,
-2.915539
],
[
-5.317248,
1.025285,
-3.718829
],
[
... | [] | null | null | null | null | null | null | 8.65346 | 3.222118 | null | CO_1099701459586475333620613 | 10997014595864753336206130188225502700753397107865589793291067201398964113559820545142398807773993455335996880257215498487332544757828789986441101439568970 | 3702111715815665434874077910179034021651466384598992436736873931079791475751088277629463374645481137909382361259519317075123353078879039023138264965846343 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.228,
2.67524,
9.25027
],
[
1.04129,
7.86683,
0.30928
],
[
4.40296,
4.14334,
2.70279
],
[
5.23439,
5.37064,
-0.06075
],
[
0.12239,
-0.28703,
8.71447
],
[
-0.04697,
8.73825,
5.51254
],
[
8.93601,
4.9906,
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_9911"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8562654037183191569705318 | 8562654037183191569705318682851810705282026079264034349269050842973714273987654563282711789121450817163385440844953064105972167628861011394933712724542342 | 2025-04-16T16:03:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.605845 | [
[
-1.863527,
0.502432,
4.430428
],
[
3.538369,
4.137481,
-3.264187
],
[
6.628249,
0.345919,
-0.858151
],
[
-2.366348,
-3.237155,
-2.484279
],
[
0.76434,
-0.522664,
1.589132
],
[
-1.900737,
-2.061148,
1.612184
],
[
-0... | [] | null | null | null | null | null | null | 6.692516 | 2.922629 | null | CO_9339581442050983670142210 | 933958144205098367014221057148560532178480774529296519280521463910017299113013163014377938225967275310810109615418952682618651903433368333025897938940005 | 6488092713242298172283627523042905423506912166995510417247497633513887281446698301738207437118286074372898495389246954068325825571633253371457767176382546 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01088,
2.88001,
9.11334
],
[
0.83681,
7.47005,
0.39769
],
[
4.14091,
4.15085,
2.62975
],
[
5.29546,
5.82902,
0.17903
],
[
-0.17324,
9.19655,
8.08269
],
[
-0.18955,
8.63863,
5.31749
],
[
8.84932,
5.14094,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9305"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8559596367514185499286533 | 8559596367514185499286533538745456442332663238587563303369907633844891925539406452744429461932941530748903123231024211037049784199950346851875557040933027 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.122531 | [
[
0.317966,
0.057225,
-0.040055
],
[
-4.06022,
-1.977276,
-1.408346
],
[
-0.533675,
2.895456,
1.573308
],
[
-0.788104,
2.594811,
-4.07875
],
[
-3.574026,
-0.226585,
-0.826411
],
[
1.221958,
-2.233183,
0.629469
],
[
0... | [] | null | null | null | null | null | null | 7.195278 | 3.059046 | null | CO_1262794715934050302208958 | 1262794715934050302208958359711465608221819381159140602956014981294728165400169325445359727789050210840944677789313911487257985821898856018681456158002034 | 13329442531655014403920097040726263267588193107844385141139175606838642572127668149750031472300568501480915167069648166588667018771076394781214864666202281 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94145,
3.19141,
9.23124
],
[
0.85076,
8.07494,
0.78464
],
[
4.10766,
4.23825,
2.61395
],
[
5.29894,
5.83026,
0.40517
],
[
0.35617,
-0.2371,
9.0106
],
[
9.70023,
9.20911,
5.23415
],
[
8.88811,
5.27634,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5124"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8563342302345366605616082 | 8563342302345366605616082028674306338726397932040687784730317512162741249726584663755054261113485509618386314796513128981181447182302106631871002589620117 | 2025-04-16T17:04:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.087426 | [
[
-1.559149,
0.704225,
0.266614
],
[
-4.998983,
-0.853999,
-0.227286
],
[
-1.248201,
0.213526,
5.012844
],
[
-0.164106,
0.57495,
-0.224285
],
[
-1.236855,
-2.779107,
-1.535692
],
[
-2.119895,
-1.488138,
-1.878418
],
[
... | [] | null | null | null | null | null | null | 6.85689 | 3.162673 | null | CO_3700354212244038765253426 | 3700354212244038765253426310736163984097941233647558510383037533944418315749547317164831357622824109432307073162869471241513462437126682769279392922951159 | 9675104278185443804472304281533298541476349982335547027616777652230987364172701757326567865798443928138212393003780568113084000920293962195120909279121412 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.58969,
2.70486,
9.47166
],
[
0.50475,
7.30359,
1.27062
],
[
3.72926,
4.07326,
2.88276
],
[
4.52154,
5.23759,
0.44788
],
[
-0.26573,
8.96157,
9.0593
],
[
-0.25905,
8.5924,
6.08001
],
[
8.86991,
5.37485,
-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_7765"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8575605207142043726054003 | 8575605207142043726054003957347936531450040628579103257218944886836053378354989483290062052985606286943677373474620240132548853397353816452392523156047509 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.304164 | [
[
0.220067,
0.30211,
-1.633543
],
[
-2.459517,
1.420748,
-0.444155
],
[
1.271188,
-1.53286,
3.525359
],
[
-1.699351,
2.880125,
1.526954
],
[
-1.556206,
2.491421,
-0.654628
],
[
-2.083242,
1.3441,
1.633368
],
[
0.8640... | [] | null | null | null | null | null | null | 6.078381 | 2.744464 | null | CO_1188958404329420505370904 | 11889584043294205053709046197743331317538419133109167920398293942400213665177127550994208614704277350362236664699699855269470678806229128301310157215594196 | 3333258660460277263962122659905697277977657220962066183858425878315812729773395806182317846842921808604663150352599119881897069549745076618586785462890808 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.90247,
3.48339,
-0.38958
],
[
1.50508,
7.55804,
0.56233
],
[
4.72352,
4.3741,
2.86545
],
[
5.69377,
5.57829,
0.26509
],
[
0.40856,
9.21914,
8.70798
],
[
0.4587,
8.716,
5.88194
],
[
9.10155,
5.33263,
8.892... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6920"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8575160448835058622415823 | 8575160448835058622415823927594947566469253655420038730971627900812983171795051311525426898608977211624919595323683274315414722112590260741232043223047116 | 2025-04-16T16:33:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.415672 | [
[
-0.745076,
-1.084589,
3.707507
],
[
1.99551,
-0.804331,
-0.36339
],
[
5.774734,
1.340131,
-0.985947
],
[
6.796711,
2.469875,
-3.71558
],
[
-0.629964,
-2.345627,
-2.317378
],
[
-1.912616,
-0.293406,
-2.029527
],
[
-... | [] | null | null | null | null | null | null | 8.130258 | 3.035208 | null | CO_6842792361547211432964870 | 684279236154721143296487084568431546452141666551935515416323923478057931693711562107009292214632798149619947181521317611868050688530362164338489326814555 | 948997454054839601836641575551938791831101716830910872692057167902130949694725362121686804877932161263668439330714082571581919384959021947007061063693094 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.35191,
3.93915,
-0.13317
],
[
0.74784,
7.93749,
1.46374
],
[
4.09407,
4.33502,
3.09166
],
[
4.90997,
5.98779,
0.74187
],
[
0.24062,
-0.21246,
9.66613
],
[
0.29739,
8.69971,
6.27352
],
[
9.35758,
5.93505,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9079"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8577572393764936290629085 | 8577572393764936290629085967664467680483058035021218193767252199208238168265666995535983702087615536864926030511405626036853055297613303151329260363391445 | 2025-04-16T18:16:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.749596 | [
[
-0.480824,
0.792741,
2.813212
],
[
0.716776,
-1.313003,
1.99708
],
[
4.534972,
2.954002,
0.533649
],
[
-0.718339,
-1.070862,
0.366781
],
[
-1.633456,
0.175588,
-0.444142
],
[
0.072155,
1.920558,
2.004145
],
[
-1.86... | [] | null | null | null | null | null | null | 8.331432 | 2.790154 | null | CO_9832362143402111812090971 | 9832362143402111812090971734547660912730261781703813408668619508345768104208722869696219280636206332203264909272093013667635877096080207981008483286528828 | 3408439428281985991753305154568209498530291295734608056255505890167108325433523993585429020220525667779361992143916604337792453131836638686595852391630703 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3152,
3.58431,
-0.25064
],
[
0.55948,
8.17756,
0.72309
],
[
3.79961,
4.49695,
2.95614
],
[
5.05796,
5.7613,
0.50791
],
[
0.04328,
0.34071,
9.39328
],
[
0.11011,
-0.26338,
6.33823
],
[
8.48423,
5.4532,
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_7612"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8578993357244477329864224 | 8578993357244477329864224453528332818478294720113153131211753040668187591600393645728503066907008568316700067033426190176838798021386263221341569496368173 | 2025-04-16T20:04:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.011857 | [
[
1.034606,
-4.614519,
3.059729
],
[
2.597729,
2.720444,
1.862312
],
[
5.041391,
0.209527,
1.577445
],
[
-0.319126,
4.889221,
-0.378863
],
[
-0.093997,
0.404823,
0.242068
],
[
2.896576,
-3.933809,
0.600385
],
[
4.496... | [] | null | null | null | null | null | null | 5.726054 | 2.891003 | null | CO_4524870137274303128353395 | 452487013727430312835339554806009199427744966922610060031442314402026074467422752446623916064512888132545900828571165014577407981950333392107075129832604 | 448267866184769882452493325037781122879259359327247321634477784264730991763549190736544739681862743946479187490675241595438839107785386862109013491962986 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78438,
3.08443,
9.10465
],
[
0.55608,
7.88124,
0.27138
],
[
4.17381,
4.01068,
2.44256
],
[
4.97261,
5.413,
-0.12662
],
[
0.04908,
0.06398,
8.86263
],
[
0.0684,
9.18641,
5.36594
],
[
8.42545,
5.42348,
8.59... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9185"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8578229591358077663310866 | 8578229591358077663310866227576477377212790819638841447708390855706406231235544463474714869228024883516251450579165853456020582277886796706273179245398431 | 2025-04-16T18:16:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.070905 | [
[
2.043691,
1.485618,
1.607436
],
[
0.454061,
-1.373188,
1.262282
],
[
-1.472727,
1.235718,
0.7999
],
[
-0.876543,
-1.782316,
-1.039481
],
[
-1.010888,
1.534279,
-0.164129
],
[
0.365455,
2.076331,
-1.384786
],
[
1.47... | [] | null | null | null | null | null | null | 8.081467 | 2.982603 | null | CO_8695656316368848212815872 | 8695656316368848212815872318738601515802879017545362817726052043180981349994019513492164743263457450302843254312417351231732730061184185488966421136403524 | 9226373153023480983245908291333646440564913900296014011697492685874710016001358783737021824235315888052586895886679116324483956675114303129402169815633200 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97836,
3.64933,
-0.25094
],
[
0.23932,
7.84411,
0.87259
],
[
3.96226,
4.19082,
2.6285
],
[
4.76934,
5.80779,
0.2168
],
[
-0.12424,
-0.19182,
9.53241
],
[
-0.19884,
8.76321,
6.09579
],
[
8.42461,
5.40033,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8217"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8579701033017286661397807 | 857970103301728666139780705562136919543897292881436004217948580546225233559319948125474986183252103231765147977785274193220397077758513903150446862943266 | 2025-04-16T17:05:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.088142 | [
[
-2.068634,
0.440133,
-0.66049
],
[
1.061555,
2.671378,
1.301757
],
[
1.211191,
2.540781,
0.21859
],
[
4.424303,
-2.450531,
-6.449054
],
[
2.360082,
0.369872,
4.435666
],
[
-1.493488,
-0.560062,
-2.521592
],
[
-5.82... | [] | null | null | null | null | null | null | 9.772092 | 3.267921 | null | CO_1229804272613099891950222 | 12298042726130998919502223487488618353385350900106883666733477513422507735772579143913400193411927269735799185641717620628919083609778505388258137429428537 | 7710227750519968534465832532984347501187253576617452352569152092974517018024386308361079649307795050153349830162055353144891969689127470840326363455066300 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69927,
2.98773,
-0.27909
],
[
0.30557,
7.12837,
1.3587
],
[
3.8115,
3.63183,
2.67293
],
[
4.24548,
5.18335,
0.14174
],
[
-0.24225,
8.9243,
9.37044
],
[
0.06054,
8.75356,
6.49284
],
[
8.73308,
5.23903,
-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_1634"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8581254950497894540747938 | 8581254950497894540747938643010584132002147381967943979739312516911751867176087350772927677159816484674404697894702472615258355960104231444816441191917740 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.332901 | [
[
2.684846,
0.057987,
1.537785
],
[
-0.146743,
1.760667,
-0.362494
],
[
-0.113901,
-1.394267,
2.09876
],
[
-0.331436,
-4.482383,
-4.628673
],
[
2.564871,
-1.624555,
2.367068
],
[
-1.222138,
2.537349,
0.547178
],
[
1.... | [] | null | null | null | null | null | null | 6.451839 | 2.701677 | null | CO_9532319353342870204664731 | 9532319353342870204664731675188559089765779920453383713200407170735144202670879799550749013106958536132129910141255587905075984169437412762564437232141702 | 13077465532376506090154497652134746265255974827923595391864521753998639531089284994474119423717077539274947165137126857470654370780495198739550319614506559 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22632,
3.12046,
-0.33187
],
[
0.72495,
7.34605,
1.18506
],
[
4.0773,
3.84574,
2.87921
],
[
4.90338,
5.36918,
0.26803
],
[
0.21363,
-0.44787,
9.5799
],
[
-0.16829,
8.783,
6.27206
],
[
9.11591,
5.25424,
-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_8304"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8583021180833881150726349 | 8583021180833881150726349584186311837148767566135047131965571826528408356009450003703322174762460803703412017104067650246218628430374302922760533988362882 | 2025-04-16T16:50:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.010354 | [
[
0.475905,
-1.421301,
-1.894268
],
[
3.882509,
1.353345,
-1.45032
],
[
0.270202,
2.521768,
-3.393022
],
[
-0.260959,
-0.66028,
-0.547061
],
[
-2.238551,
-0.906949,
-2.067613
],
[
-1.655997,
0.019845,
-1.481563
],
[
... | [] | null | null | null | null | null | null | 6.163379 | 2.664256 | null | CO_1200448729824035034594275 | 12004487298240350345942751093010022975575536636879646492214686065835758659630455394980541579823404175910186951221724676898806922455604588124296519446158624 | 989738677266424818835574080040896470085893475653873249493543206802179023181777319337139230777786534312844846185021045187307636025687484179693588182669828 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28032,
3.24349,
-0.11841
],
[
0.30079,
7.17276,
1.00097
],
[
4.0877,
3.50399,
2.71733
],
[
4.95254,
5.42721,
0.21903
],
[
-0.17215,
-0.49097,
9.5447
],
[
0.14017,
8.68372,
6.08939
],
[
8.79779,
5.39385,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6423"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1990965320371284350251797 | 1990965320371284350251797852449525817390319868913460184735587889975234431121510512696709320259647394256374644315359534417421540277505732046520057338843672 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.354856 | [
[
1.640711,
-0.980039,
-1.084954
],
[
-5.176452,
2.088794,
0.891994
],
[
-0.552775,
2.12651,
-0.686504
],
[
0.990121,
-0.952736,
-2.326462
],
[
0.165857,
-1.707124,
0.325704
],
[
-0.83574,
0.36682,
-0.646584
],
[
0.8... | [] | null | null | null | null | null | null | 5.732601 | 2.475714 | null | CO_7275183976598533654679190 | 7275183976598533654679190936074143339590088896984969760054736052110912485443084259570736840998640477062103595600821779165166813809278899854296185565276317 | 7497941581272559798658399574461610818861997189163976415574807340752071539379576919879710375032283207231435401314056869993057929437430122480460567482237201 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23421,
3.23556,
-0.20148
],
[
1.13619,
7.14031,
0.93
],
[
4.23146,
4.13844,
2.76517
],
[
5.07207,
5.39359,
0.19384
],
[
0.13788,
9.09324,
9.12959
],
[
0.10561,
8.72409,
6.0988
],
[
8.53777,
5.1089,
9.0715... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_299"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1990839689688926091870291 | 1990839689688926091870291990292709073650423682754332867541716739389947238732596898904959156256172727004535899340398518449652688207599291602582110641530933 | 2025-04-16T17:59:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.84064 | [
[
0.005596,
-1.304371,
-0.713041
],
[
-4.057394,
-0.833157,
0.698343
],
[
-2.629309,
-3.015782,
7.230327
],
[
-0.001397,
4.313034,
-0.039832
],
[
-1.671209,
1.33464,
0.463732
],
[
-1.583277,
0.917258,
2.975753
],
[
-... | [] | null | null | null | null | null | null | 8.263524 | 2.812389 | null | CO_7170902907936933395267704 | 7170902907936933395267704145460149975266621173498471518971254480862268831404354515025479768463434163039478585078779706582293758295448840077192194206397356 | 2546653422147499231450895432219471289109653393233549076282803251194713862425457611796631055381572668543947961306622658323602279770242133191667837715700557 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1653,
2.37535,
9.1747
],
[
1.15752,
7.33934,
-0.05459
],
[
4.49865,
3.9408,
2.55163
],
[
5.31045,
4.83538,
-0.13324
],
[
0.31402,
9.03076,
7.8626
],
[
-0.02717,
8.65525,
5.12377
],
[
8.70796,
4.7962,
8.53... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7387"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1992334233095858337395734 | 1992334233095858337395734907667130701106771768551275389961142297869017060649049303981116571052996097517537602281300627065433176486658226113061576433986228 | 2025-04-16T16:04:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.443251 | [
[
1.136937,
-0.108597,
1.87291
],
[
1.407936,
-1.505141,
-0.83708
],
[
1.172777,
-0.071034,
-1.98946
],
[
-0.289461,
0.842741,
0.182999
],
[
2.152154,
4.785214,
-3.723089
],
[
2.238738,
-1.091687,
3.002302
],
[
2.678... | [] | null | null | null | null | null | null | 7.819549 | 3.026716 | null | CO_9790898153110021948235701 | 979089815311002194823570154971215198644544726189046764136880816444944472122910147567606560931877722393670149511524559688690454046033311702931585673920626 | 564064611010392039223355454737608574335080100673949122809424954521242537403121941292936774187639102258621048473298352454700809142020802148206366514898193 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.40434,
2.48904,
9.04703
],
[
0.52482,
7.34279,
0.5412
],
[
4.09898,
3.97116,
2.7174
],
[
4.89481,
5.32575,
0.07279
],
[
-0.12871,
8.85314,
8.32929
],
[
-0.09082,
8.44405,
5.30311
],
[
8.56312,
4.80695,
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_9984"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1992283823117394819311250 | 1992283823117394819311250952115387130217124385291989864417486595483395040963975807589958531763373933906071096329545131116307220694271554520100499231495487 | 2025-04-16T20:10:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.175612 | [
[
-4.595819,
2.115824,
0.411619
],
[
-0.411917,
2.826614,
-0.154902
],
[
0.186168,
-0.876912,
-1.848607
],
[
1.569139,
1.265872,
2.450159
],
[
-4.864449,
0.585543,
0.232815
],
[
2.190521,
7.701152,
5.713903
],
[
0.79... | [] | null | null | null | null | null | null | 9.836402 | 3.353918 | null | CO_5454700586927650290675146 | 5454700586927650290675146022636611843915223307501599089178835190919021523616801988431308697645005511895103500553622368833513653720401114786164020098931579 | 3575732080716566361437154153095620632415131691920706747453024948490979535470762015841942282028901429377535318911752208265183174353372916998874293358339791 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47374,
3.76197,
-0.0887
],
[
0.72672,
8.14469,
0.78933
],
[
4.07463,
4.63114,
3.06114
],
[
5.03612,
5.80154,
0.5133
],
[
0.3621,
0.20277,
9.15955
],
[
0.13822,
9.3608,
5.78271
],
[
8.951,
6.08053,
-0.5879... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7593"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1992010440186215461501464 | 1992010440186215461501464525177853980889200840021047575022872236528202959300887054268943605094003467048985405859109254559581449057502838566183301448610921 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.014305 | [
[
-0.735266,
-1.923181,
-1.893487
],
[
-2.587213,
1.561479,
-1.061486
],
[
-1.048206,
-3.197436,
0.445371
],
[
1.063757,
-0.9407,
-1.69086
],
[
1.126377,
0.904212,
0.149188
],
[
0.934429,
2.691754,
0.973673
],
[
1.61... | [] | null | null | null | null | null | null | 5.860189 | 2.786075 | null | CO_1486211203180769300543819 | 1486211203180769300543819247766972959318222646089264700295709608749237268815832337424091755565234423921862141242755884028970439386515075312587147288650335 | 3217660986739026157544020718544860316540941414003005254334583485674003199065842167578727939388988260206914330288820051846276457818457070735195877951854260 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10058,
3.73447,
-0.30226
],
[
0.97395,
7.35841,
0.74173
],
[
4.10623,
4.43489,
2.84177
],
[
4.8841,
5.94288,
0.27473
],
[
0.19716,
-0.42952,
9.3682
],
[
-0.19784,
8.81805,
5.9616
],
[
8.58271,
5.22009,
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_5169"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1992472411395225349390732 | 1992472411395225349390732513785178171043407699852688897150880954446122074987652653397187660875707129215401758479168824170792485348467453446221079867995035 | 2025-04-16T18:21:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.273328 | [
[
1.307992,
1.828794,
-2.43394
],
[
-4.182985,
-3.287545,
-1.279599
],
[
2.946613,
-3.116924,
-0.231504
],
[
-0.957973,
-2.407451,
-0.96352
],
[
3.011759,
-5.294777,
0.85914
],
[
0.843329,
-1.865761,
-3.734108
],
[
1... | [] | null | null | null | null | null | null | 6.151705 | 2.778178 | null | CO_5298476163144938106759784 | 529847616314493810675978414679871800219331432877903226204251960797723113284783473660438514094607956957364753266772004276802872536442727901177477385344748 | 7783606288639254820677531607249093783506728003944378973700256139265485785028412080064898871187012361696748497003139952816664619925210830591570524320107642 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17313,
2.68842,
9.29687
],
[
1.24517,
7.6049,
0.78367
],
[
4.17637,
4.13628,
2.61845
],
[
5.24733,
5.50288,
0.04921
],
[
0.39309,
-0.31382,
9.01496
],
[
0.22383,
8.71067,
5.82051
],
[
9.26592,
5.12183,
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_4290"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1991310982422644247471392 | 1991310982422644247471392443419565225655705313112177385970927136916310877945506852697035329574123544610793972705997225537065127651967270498458534825036049 | 2025-04-16T17:08:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.724438 | [
[
-0.984447,
-1.581374,
1.380674
],
[
-2.514836,
-3.023276,
3.668543
],
[
1.669058,
2.203543,
0.975802
],
[
0.835779,
-1.399706,
2.014913
],
[
-3.591072,
2.869935,
-2.254711
],
[
-1.618084,
-0.451154,
1.100333
],
[
-... | [] | null | null | null | null | null | null | 5.377993 | 2.566276 | null | CO_1133859243907622892209910 | 11338592439076228922099103531549998357779574263879651042547498041175050766065308175939577599255267553989228647453917559727771631764694381924153044411884368 | 2822762647667008720828068894363311632926721294370521484944391685219768179856808128365787265946942043899207669782765175015991261498345699203043890262008204 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84386,
2.95757,
9.41335
],
[
0.86052,
7.817,
0.60701
],
[
3.964,
4.35894,
2.80667
],
[
4.8422,
5.52758,
-0.04419
],
[
0.14122,
-0.30825,
9.05704
],
[
0.15552,
8.91591,
5.67705
],
[
8.78341,
5.30418,
9.082... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9700"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1991078322024055093740451 | 1991078322024055093740451284407824718707715270393271791167850997055871524066616940220399304745847233032117979900195495327301400759689308332193513388045095 | 2025-04-16T16:21:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.029219 | [
[
-0.758364,
4.004457,
1.404339
],
[
1.578383,
-1.601623,
-0.172056
],
[
1.703416,
-1.42463,
-1.299049
],
[
2.971907,
0.385216,
-1.509737
],
[
-2.79016,
3.268244,
-4.849267
],
[
-2.101077,
2.022655,
-1.343899
],
[
-5... | [] | null | null | null | null | null | null | 7.892121 | 3.040295 | null | CO_3246610296249038160809945 | 3246610296249038160809945333567509305187047121758550134170307157467304787164503282791020402338864551303265585063241941409151589382725798698539788727330473 | 9724055307590576627166767624755553350927914291416293414829014974427355255574941684403922182897372037171749407538986448720122559427463597723917902829014069 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93642,
3.20337,
-0.13296
],
[
0.64402,
7.44737,
1.22438
],
[
3.81985,
4.38269,
3.24002
],
[
4.5905,
5.51507,
0.5039
],
[
0.25549,
0.15657,
0.08712
],
[
-0.0227,
9.10155,
6.4299
],
[
8.98384,
5.59824,
-0.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6481"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1995829685183680314791705 | 1995829685183680314791705979987656848724768478818585765921657990131117056159189105765607716930823766081554320080050819154340459234174851387683732201865063 | 2025-04-16T17:07:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.939853 | [
[
-0.72167,
-2.059368,
-0.392417
],
[
-0.624935,
-0.201518,
1.489454
],
[
-0.140342,
1.960043,
-0.066898
],
[
-4.488269,
1.1222,
2.831819
],
[
1.755285,
-0.112323,
-1.764185
],
[
1.184158,
2.383202,
1.740571
],
[
-2.... | [] | null | null | null | null | null | null | 6.501468 | 2.594097 | null | CO_3474674895855991494699676 | 3474674895855991494699676398335676209226938407839790985983202183422695862631308689830251208694666572496981006977378159617674012806518562138997884984722935 | 7637396112776563631826034424116671210023730402127792066705526536310977142341068891503557215089515851706485206551194433335506143556937881694595422427728807 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06913,
2.97644,
9.33484
],
[
1.02988,
7.90644,
0.47496
],
[
4.20683,
4.01971,
2.6866
],
[
5.11433,
5.47853,
0.09539
],
[
0.0112,
-0.37132,
9.05022
],
[
0.11387,
8.95044,
5.53228
],
[
8.86336,
5.32114,
8.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_873"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1995454474342488228687354 | 1995454474342488228687354527759182560438761098230191851257295787665538379327944592990439278823031453227220358456048907630619508636697715426628074505049522 | 2025-04-16T19:57:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.11701 | [
[
-1.378342,
-2.653715,
-0.229825
],
[
-0.058689,
1.536098,
3.240592
],
[
-2.978389,
-0.415128,
4.667674
],
[
5.691679,
-0.387128,
3.176117
],
[
-3.099448,
-1.110069,
-0.666318
],
[
0.145776,
4.944426,
0.283216
],
[
... | [] | null | null | null | null | null | null | 6.52938 | 2.673224 | null | CO_1330309882330630528374555 | 13303098823306305283745553431053824328695489380776578511409318972901415932057651219892951910877191127715531942208589655096015256440148872699708633253106718 | 12531519839345576415305375502652526519481937706962852821332291045645668835466956079508372645668969014712566156409435319814384645749494158496774217940445451 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32167,
4.1296,
-0.1578
],
[
0.9932,
8.11316,
0.69951
],
[
4.08434,
4.46462,
2.79278
],
[
4.78768,
6.06911,
0.40794
],
[
0.28789,
0.1683,
9.33174
],
[
0.05362,
9.29448,
5.90061
],
[
9.32595,
6.22056,
-0.64... | [
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_7572"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1996192056968778924155317 | 1996192056968778924155317770475468507983028228159855499671522340221474019112173354397778758657706619432521050141600585897776510218584663557243120698831009 | 2025-04-16T16:10:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.686187 | [
[
0.132858,
1.476099,
0.199127
],
[
-3.582528,
1.324729,
-0.394349
],
[
2.007373,
-0.302732,
-0.195663
],
[
-1.172186,
0.623878,
1.941277
],
[
1.371687,
-0.793892,
0.677616
],
[
2.991549,
-3.3921,
5.178327
],
[
0.214... | [] | null | null | null | null | null | null | 7.381691 | 3.268555 | null | CO_1148205687078532569322644 | 11482056870785325693226443549629696865794138043313613333879355301778235173334212671139746772009792081710090504773298735225751974994640751599290359992134779 | 8572748857281836244021498553497387638101785374591172834193704396640884024174055308506345226244283822575718937160134303869335267778951917130188689771600734 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44236,
2.79845,
8.79033
],
[
1.64576,
7.41513,
0.07877
],
[
4.61288,
4.21868,
2.55963
],
[
5.84883,
5.68699,
-0.05985
],
[
0.71974,
-0.22797,
8.73292
],
[
0.3948,
8.87797,
5.20554
],
[
9.52108,
4.76663,
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_705"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1996182117096520258627837 | 1996182117096520258627837912492061937394638991232905379911557034459563547768141980156965150259982705320884681446953968107282832083904598211280211910098282 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.97196 | [
[
-0.063212,
-1.132134,
-2.819031
],
[
1.104189,
0.34977,
-0.877632
],
[
-1.60057,
1.445039,
-0.370393
],
[
-3.348774,
5.221741,
2.905341
],
[
0.103222,
0.455965,
3.126089
],
[
-1.44025,
0.972089,
-2.300363
],
[
2.46... | [] | null | null | null | null | null | null | 9.327134 | 3.024927 | null | CO_1089833225195162094871813 | 10898332251951620948718136563437107659930149635049064756135877892026274288428517563626349408389607186736535582882805055580428579962229240066297305502780858 | 1878002757123051568635295715345631635682819610716154621385606383312384108252595247654493747135765784771457065595419938028693006667049786946044890952181658 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55721,
3.16341,
9.22241
],
[
1.11167,
7.86348,
0.11116
],
[
4.50443,
4.37526,
2.55534
],
[
5.61763,
5.76762,
-0.00623
],
[
0.33811,
-0.20111,
8.46254
],
[
0.31566,
8.93063,
5.23422
],
[
9.12146,
5.26172,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4972"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1996726673568368605354232 | 1996726673568368605354232184479631877427323941362183454787458489362560975831358138770890939667352491842300046255944137258934894531074610228011344540173407 | 2025-04-16T18:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.555073 | [
[
-4.17825,
1.322473,
0.824889
],
[
-1.23402,
1.560534,
-4.168567
],
[
-0.871295,
0.735235,
-2.209607
],
[
-0.965398,
3.733932,
-3.898029
],
[
-0.363871,
0.836866,
2.667867
],
[
1.067405,
3.760857,
-0.763338
],
[
-0.... | [] | null | null | null | null | null | null | 8.690704 | 3.14151 | null | CO_2491839259885940101537891 | 2491839259885940101537891280256057415301731147177767687196675682212293363187486282476261677247210653011681956662497601641602991960819998133640649635821897 | 4747582300875014550532069464779208423737977650559562377207362426904061356285727485783459766658346208850177519479448054384413283281056054990075759374596145 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49071,
2.68081,
8.92221
],
[
1.38383,
7.55655,
0.48514
],
[
4.69806,
4.03748,
2.62948
],
[
5.63211,
5.32631,
-0.05853
],
[
0.58863,
9.26128,
7.92108
],
[
0.09368,
8.76836,
5.26706
],
[
9.09643,
5.07676,
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_1289"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2018913522838416138803859 | 2018913522838416138803859781292570676236556758192889385165783997940577423559206984169418563465925617776219654250301961831114266126434158804450184902576254 | 2025-04-16T20:42:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.151798 | [
[
0.158182,
7.539238,
-5.757659
],
[
-0.712565,
-1.380218,
1.143212
],
[
3.018237,
-3.488142,
-1.247493
],
[
-3.35084,
1.366177,
-0.31076
],
[
2.605128,
1.648043,
-1.537745
],
[
0.592128,
-2.292742,
1.922873
],
[
-1.... | [] | null | null | null | null | null | null | 9.487664 | 3.368753 | null | CO_9811650980087365699913171 | 9811650980087365699913171028753274060317947116295185510756303856025377915554018143209540797845758489999678287857530615977174593483014146480642922724089818 | 10998583332724538557461341868111936622233245016970982628825471581602557881330606275891638043984615835824038667933736132412490067870526180841047558471165173 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9352,
3.27799,
0.09758
],
[
0.48348,
7.8372,
1.38011
],
[
3.58018,
4.23855,
3.22931
],
[
4.93145,
5.38114,
0.73827
],
[
0.26306,
0.31203,
-0.02624
],
[
0.04201,
9.08317,
6.45491
],
[
8.79448,
5.65623,
-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_6513"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2016130669117800196139581 | 2016130669117800196139581285193612394844432737798988987989611645818250695830487725672055860805450385456865243227664167744197396477447950182924211024659631 | 2025-04-16T18:49:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.489279 | [
[
-2.970404,
1.855847,
2.879021
],
[
1.402001,
1.864388,
1.461893
],
[
0.978292,
1.464913,
1.314406
],
[
-1.593308,
-0.931081,
2.97197
],
[
3.249137,
-0.46585,
2.914344
],
[
-0.59746,
1.007607,
-0.706372
],
[
-1.8653... | [] | null | null | null | null | null | null | 9.781667 | 3.2563 | null | CO_1495300073457683703331183 | 1495300073457683703331183609439226795589505743418549095338288177303762961123215746948784574648789699888394065717664412482952031239747571150195200435224280 | 3193585239718769336274587811060366936192954037179192124662210458706132732520304290493002486609792302613927539513261047504997727685839214915636715662449806 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97455,
3.4523,
-0.40699
],
[
0.65824,
7.64209,
0.91218
],
[
3.63413,
4.32833,
2.58321
],
[
4.75544,
5.66391,
-0.24994
],
[
0.05702,
-0.28099,
9.47588
],
[
0.21277,
8.80908,
6.16231
],
[
8.46327,
5.28682,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4590"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2021317557407241017051842 | 2021317557407241017051842052274487191666887046255786015846988964402594520522897114760441855966174426430564404722934172556952390396905958334188638112854751 | 2025-04-16T17:17:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.783773 | [
[
3.518241,
-2.746808,
1.233545
],
[
1.184301,
-0.82335,
-0.429521
],
[
-1.92718,
1.786683,
-2.896967
],
[
-2.324558,
-1.748333,
0.775906
],
[
0.453056,
2.072253,
-1.96292
],
[
1.018097,
-0.086836,
-3.14807
],
[
-0.3... | [] | null | null | null | null | null | null | 6.90161 | 2.967329 | null | CO_7550976413876114166398107 | 7550976413876114166398107648263473494689985877646655493401483148084068645916347111891612841855707419376849256244994209903754514596618566819305143565181501 | 3154157298673252602215248588600015407868446014677221463037348356771520400297298338464199360414620154665614420852940435198349666707511728339631041576643900 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04229,
3.29428,
9.33432
],
[
1.27347,
8.03646,
0.40496
],
[
4.18957,
4.23881,
2.88131
],
[
5.32433,
5.96599,
0.38285
],
[
0.15059,
-0.30436,
8.67687
],
[
0.44066,
-0.30192,
5.81126
],
[
9.01932,
5.44165,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1461"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2021217796634882100452016 | 2021217796634882100452016835075710345730541352956181489892768291866878515027337459438904440028950938264328661310845832644020889945827491751399842926808682 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.457583 | [
[
0.437799,
0.544209,
-4.385493
],
[
0.83379,
3.027219,
0.634391
],
[
1.701104,
-0.813259,
0.957445
],
[
-3.044405,
0.926026,
0.001083
],
[
0.906896,
-0.07948,
1.816014
],
[
-1.918033,
-0.185598,
-0.118188
],
[
-0.21... | [] | null | null | null | null | null | null | 5.617996 | 2.66117 | null | CO_4302046911739550674104205 | 4302046911739550674104205081674458667259205588759210666432159931386743601860530646209791207258061813553142398838042125756986098716872870570031781814452425 | 9052845078581829246298015397773192296937952542088295029386095811556627329527588808403275347900999129826233752802204159986041956948914120355462625255661834 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87755,
2.95915,
9.19929
],
[
0.78591,
7.93094,
0.31515
],
[
4.28692,
4.51343,
2.51184
],
[
5.21672,
5.58394,
-0.33228
],
[
0.22623,
0.06959,
8.78263
],
[
0.20179,
9.26245,
5.31075
],
[
8.64686,
5.38848,
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_8064"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2006971153186614505743052 | 2006971153186614505743052886404335827923553644116242593762759888137813629797448962211786144383589012233323103896500616556314431413406073779793186281414836 | 2025-04-16T18:39:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.218725 | [
[
-2.224388,
-3.399587,
-0.600119
],
[
-5.210375,
0.872772,
3.330785
],
[
4.172748,
-0.28758,
-2.90941
],
[
3.964548,
-1.7508,
9.3933
],
[
-5.839419,
0.13445,
-0.141576
],
[
-0.167516,
-1.778648,
-2.767127
],
[
0.762... | [] | null | null | null | null | null | null | 10.344903 | 3.542163 | null | CO_1316227595879975035992528 | 13162275958799750359925284358460552583986058598650207095893931365357220532867112486939710476651085924095489307665517965358526152558292680025937770370164812 | 6157760032347748238670884321307500834438284361198849971523404963286388571772287460586676152282275054833972041974525755624320732654814581173414002207119631 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.84832,
4.08151,
-0.34385
],
[
1.5499,
7.93916,
0.28784
],
[
4.25093,
4.64625,
2.73422
],
[
5.39358,
6.29295,
-0.00036
],
[
0.53945,
-0.242,
9.04863
],
[
0.1416,
9.28658,
5.57516
],
[
9.67479,
6.10394,
-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_9805"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2006459142572927381507427 | 2006459142572927381507427970422790195949648841681898228785738689745758214815429812863361569840289509703883527472421553573014043402831751435691484187494365 | 2025-04-16T18:26:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.585369 | [
[
-4.025147,
-0.835448,
-3.299808
],
[
1.142798,
1.847298,
-3.265422
],
[
-1.096787,
1.247208,
-0.413072
],
[
1.478014,
-3.054065,
3.767872
],
[
0.468424,
-0.41719,
3.850252
],
[
1.557504,
1.240125,
1.08106
],
[
-1.9... | [] | null | null | null | null | null | null | 9.044262 | 2.955815 | null | CO_1195216613441044132042722 | 11952166134410441320427225557015390685626868502986683288680237722772943059921604298750261666466138096920152516885584830935829379447607688108131533304335560 | 12320826446571892391098453909889106798661554950219261515918390932486640471485476709314247481070794372043578436030128514875535960589536866042918240303690674 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33734,
2.66661,
9.19085
],
[
1.22375,
7.40184,
0.32617
],
[
4.53704,
3.89087,
2.51901
],
[
5.36861,
5.43127,
-0.07886
],
[
0.46683,
9.2017,
8.02806
],
[
0.32527,
8.90803,
5.0493
],
[
9.07005,
4.93828,
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_6779"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2004056320563002635678662 | 2004056320563002635678662702149234961040597506686492968547427502240937651723529483862710808529045475020117503031203568173047789359503210268044261987440522 | 2025-04-16T21:09:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.068479 | [
[
-0.536839,
2.036634,
3.607084
],
[
1.141357,
2.640499,
-2.56715
],
[
-0.952124,
3.281101,
-0.743639
],
[
1.048786,
-1.432455,
0.471021
],
[
1.558281,
1.46364,
-0.595557
],
[
4.82548,
-1.492857,
-1.520929
],
[
-4.29... | [] | null | null | null | null | null | null | 5.284863 | 2.77394 | null | CO_4096033563601151294622793 | 4096033563601151294622793182503022595742632472936112289205618900910776986208159719299952727252219632214881390744073840511334903950809518895387730844436811 | 9712701634284269265290615834717715972116187730381593076393474228925062718585306119255874179575501331673744895457893340150747160107895359150395410525714698 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63681,
2.84725,
9.34456
],
[
0.31334,
7.63541,
1.01473
],
[
4.09725,
4.00996,
2.89041
],
[
4.94127,
5.73174,
0.32055
],
[
-0.30025,
-0.40792,
9.50583
],
[
-0.18379,
8.85843,
6.15833
],
[
8.57492,
5.11221,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1553"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2013327913263324256330684 | 2013327913263324256330684521172888085650956405502510928263296745839432955074064689855131314150335358983426301425100035412857199400272320850460944953362680 | 2025-04-16T18:09:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.391648 | [
[
-0.459303,
0.865602,
-0.522471
],
[
-1.111943,
1.83399,
2.326203
],
[
2.424025,
0.455242,
1.555845
],
[
-0.910772,
2.671583,
-3.027818
],
[
2.908569,
-0.474076,
4.768902
],
[
1.030708,
-3.95426,
4.915995
],
[
-1.99... | [] | null | null | null | null | null | null | 9.277361 | 3.119375 | null | CO_4537188228366001178129439 | 4537188228366001178129439704819799206264382199962775081627071145493820352549835720761387373001033996507604488489055029738895664908203483754099771037725020 | 311614289791532791775784426064480757051339511589758689855131275785438246159750594669768889659946357801261788508962775369535282466564242987261397349874574 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44796,
3.34006,
9.36049
],
[
1.19155,
8.19931,
0.31857
],
[
4.30311,
4.66874,
2.5337
],
[
5.67572,
6.11854,
0.30742
],
[
-0.11604,
0.16779,
8.92477
],
[
0.08719,
-0.25612,
5.94001
],
[
9.23866,
5.67664,
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_8668"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2009229311343291847288114 | 20092293113432918472881143048114326921413210960495997342149960530450440195247094915015014098650620850330932845264686830590106236539731922010145031582047 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.918351 | [
[
-0.512689,
5.249682,
-3.042456
],
[
-1.095979,
-1.38198,
2.78275
],
[
-1.810927,
-1.065278,
0.911823
],
[
-1.217458,
-3.927984,
-1.671474
],
[
1.507213,
1.848183,
1.886156
],
[
1.869735,
0.437676,
0.645796
],
[
1.4... | [] | null | null | null | null | null | null | 6.089216 | 2.719706 | null | CO_6186839916965813459538161 | 6186839916965813459538161477880881950358071144759436484077635073980705886188052518622620259827520714073542055570246619348962802624741536579553856337294581 | 1708310255598669444836040326029675769602743039270698306634032256025871594433482896402104026965229598983928949899208020210081738600337306496750798708253608 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92917,
2.8588,
0.01434
],
[
0.32256,
7.11321,
1.22675
],
[
3.91835,
3.81801,
2.86254
],
[
4.54067,
5.22752,
0.26549
],
[
-0.3942,
8.80031,
9.14512
],
[
-0.26265,
8.73176,
6.26498
],
[
8.45313,
5.11035,
-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_1658"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2015853375098798484796094 | 201585337509879848479609410176911882046454023337186183380553872010189197955503425666448404176114239066373890336917113773371215920618384015643294865797767 | 2025-04-16T17:25:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.828519 | [
[
1.030755,
-3.402235,
-0.754354
],
[
3.522407,
-0.25134,
5.202064
],
[
1.815564,
0.543099,
-1.577021
],
[
1.064933,
-0.131764,
4.556813
],
[
2.006386,
2.088849,
0.980332
],
[
-2.701675,
-0.682319,
-0.810644
],
[
-0.... | [] | null | null | null | null | null | null | 6.287447 | 2.544462 | null | CO_6613969926567159092648481 | 661396992656715909264848169740951870823312313311206193266517892666405693894411857297309565500610864980101376488002607025536871701888457505999417010325052 | 665896105414093176635990605969195290918243239377269292030122484536909939836915904090068107528740323271641239031135435830158414785628893231748699759499098 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.57002,
3.63707,
-0.15386
],
[
9.81128,
7.44122,
0.65823
],
[
3.608,
4.06336,
2.88847
],
[
4.31547,
5.79917,
0.20352
],
[
9.60039,
-0.5581,
9.20431
],
[
0.02531,
8.81783,
6.22038
],
[
8.63106,
5.49045,
-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_493"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2015785971231225135651722 | 2015785971231225135651722215835903296195836748260238427195276457479061079239748629966428633500049615948023377692667683905603907449885742060705999330998111 | 2025-04-16T20:10:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.419356 | [
[
-2.176784,
-1.087521,
2.117654
],
[
2.230616,
-0.951143,
0.489671
],
[
2.974613,
2.926568,
0.903537
],
[
0.705722,
-2.410666,
3.791482
],
[
-0.321798,
-0.30021,
-2.362715
],
[
1.513072,
1.177593,
-1.986515
],
[
2.1... | [] | null | null | null | null | null | null | 6.909293 | 2.737636 | null | CO_9365401179484379244873354 | 9365401179484379244873354821878946521568730882343509356674619891383520216973187726191894728688103097839706423465409506852370453619039663074995238935244329 | 4584502522622994857817007833534490099235507769261767997011905579229523457475623780641455408038413481279296947701068528416884983905463139315051407322069895 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.61786,
2.75022,
9.28435
],
[
0.5022,
7.34102,
1.05476
],
[
3.73357,
3.85665,
2.83482
],
[
4.48653,
5.27739,
-0.12552
],
[
-0.36292,
9.23327,
9.02137
],
[
9.65406,
8.61829,
5.76278
],
[
8.69803,
5.48838,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5988"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2009400430858786909608021 | 2009400430858786909608021985535965627896148313134169037547145712464855287559522583501159599581606303705495945620231856800938489809431315126364031001187762 | 2025-04-16T16:57:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.832665 | [
[
-3.769994,
-1.241297,
-0.274372
],
[
-1.537384,
-1.279384,
0.59917
],
[
2.204235,
0.370515,
3.27663
],
[
-1.12671,
2.626884,
-2.080077
],
[
0.523914,
1.06747,
2.636319
],
[
-1.14279,
0.538669,
-0.962227
],
[
-3.069... | [] | null | null | null | null | null | null | 7.188874 | 2.654581 | null | CO_8387716989503793320729835 | 8387716989503793320729835536408207900109454758327219219136408249094095505426526619734751389865797488480570590425322124711364015262691759583613197074575166 | 2444966796001525576465455004723972889401049693034539461073016314067862749891973036639670594619712051287458014989375225404917908433516546852375660212229663 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85268,
3.18472,
-0.05118
],
[
0.26087,
7.58146,
1.15677
],
[
3.63323,
4.02214,
3.05567
],
[
4.43407,
5.33956,
0.63099
],
[
9.3187,
-0.52954,
9.32577
],
[
-0.23848,
9.15091,
6.46943
],
[
8.74641,
5.44575,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_398"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1998887446741490484206896 | 1998887446741490484206896919346720710152505782149741814604753660465948902002953250792387697205663205634369654499787494255604244845307071582990089915500272 | 2025-04-16T17:52:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.049217 | [
[
-0.006584,
0.663319,
-0.785027
],
[
-3.61262,
-0.129355,
0.031119
],
[
-1.873595,
-1.655409,
0.635638
],
[
-0.158602,
-0.529024,
0.029336
],
[
1.572753,
2.099912,
-0.157991
],
[
2.069508,
-2.081293,
-1.845542
],
[
... | [] | null | null | null | null | null | null | 5.508091 | 2.445876 | null | CO_1023089399245086837395303 | 10230893992450868373953031388948795002684961871033304561951755864142487231906177807528010155752074764300255381097501801541892961142339952450454931525347429 | 3563811199533424414509590025590976893065525090753675098611174658351839724085333901399302703718677612953838437419925294590203072911292902739820789122685086 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98735,
3.35129,
-0.12014
],
[
0.75964,
7.43856,
1.33518
],
[
3.79406,
4.40103,
3.23619
],
[
4.7179,
5.5704,
0.56086
],
[
-0.25934,
-0.4368,
9.78897
],
[
-0.02608,
9.19705,
6.53855
],
[
8.7009,
5.65431,
-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_6494"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1830620534543562772465851 | 183062053454356277246585106245775295116367542717453513683820526115705150765020244980922166250547962393717925389441654842376425865887537419872736809182485 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.847602 | [
[
3.560352,
0.537501,
-1.113498
],
[
2.113109,
0.206131,
-2.077727
],
[
-3.621648,
1.154434,
-2.17054
],
[
-4.429311,
0.348637,
-1.456801
],
[
1.315448,
-2.093041,
1.692681
],
[
3.385592,
-0.445857,
-2.240031
],
[
-1... | [] | null | null | null | null | null | null | 6.142929 | 2.775028 | null | CO_1086570916825739734511620 | 10865709168257397345116203921518804251060955265541768873196215919081678183724174872486424398432653287229320655746229737765255236225067755877755049548221851 | 3605754476431223580217643857086838262505145547419653120612825920924957748608406067527188908219951137546625623880542037217878336349080589668946063427886024 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.258,
3.07214,
-0.43137
],
[
1.03113,
7.26841,
0.85409
],
[
4.13809,
3.78053,
2.67396
],
[
5.22569,
5.34395,
0.25554
],
[
0.38224,
9.04537,
8.59875
],
[
-0.15583,
8.69322,
5.96564
],
[
8.91452,
4.79877,
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_4859"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1830139752487605618652195 | 1830139752487605618652195579883276874243833539107593276884734431908087489569899990024417690060206345927750059821806608052671070285592593922290482870054404 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.190252 | [
[
-1.682082,
0.636482,
4.567974
],
[
2.0873,
-3.721498,
1.920498
],
[
1.473752,
-0.405473,
0.256124
],
[
-2.165129,
-0.479437,
2.214497
],
[
3.525425,
-0.382218,
5.53721
],
[
-0.604504,
-0.923505,
-1.716668
],
[
-1.6... | [] | null | null | null | null | null | null | 6.622413 | 2.786525 | null | CO_1278528964400050293624447 | 12785289644000502936244470774837663190884615136438938764618241281991802861013379423622698925373180707401337566367974295881399352903440634549362176374374907 | 13207836846167973842656966817112109324341745488545187447706115363090341992152447245826832074502837399819226100077622056302623463275719938059185814481252518 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27448,
3.56128,
-0.28038
],
[
0.81418,
7.54049,
0.64285
],
[
4.06967,
4.24835,
2.91477
],
[
5.01886,
5.72745,
0.21124
],
[
0.02758,
-0.39918,
9.33393
],
[
-0.00843,
8.65263,
6.13095
],
[
8.66483,
5.23345,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5182"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1837032121184600998611283 | 1837032121184600998611283948710470192371516844799766378432940580276632938706369519446159906983503536433530577436110227081643483152762738690463099648447719 | 2025-04-16T16:01:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.221281 | [
[
-3.323066,
-4.066448,
1.601457
],
[
-2.144209,
-0.274505,
-0.755904
],
[
-0.253784,
-2.154004,
0.420868
],
[
-0.451328,
5.541896,
-1.030652
],
[
2.718647,
2.60509,
0.538666
],
[
-1.541165,
-2.324583,
0.983078
],
[
... | [] | null | null | null | null | null | null | 6.827795 | 2.893521 | null | CO_1201309396008269472464808 | 12013093960082694724648080111157108413827622309299495667663976968567675345798607192959908076625931542480113661827881742678814080818401207751393928472914243 | 8777723317735236793505406202288197021686833118092084822658018331792348944451341709227506334072778752569693763653028036657225538922349170910448703808388267 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.29553,
3.17322,
9.34705
],
[
1.31986,
7.66977,
0.02234
],
[
4.44042,
4.32121,
2.60539
],
[
5.48665,
5.56205,
0.04384
],
[
0.43048,
-0.31694,
8.51046
],
[
0.36553,
8.78146,
5.0007
],
[
9.16829,
5.16963,
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_3831"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1837769399974556385885165 | 1837769399974556385885165289685965995349558938391725850481373801798343869242553034617087571457991441626309280027692445366670186084999962387614219994249941 | 2025-04-16T20:18:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.706338 | [
[
-1.973731,
-2.32669,
4.238942
],
[
2.414133,
3.122752,
3.851899
],
[
0.647882,
4.551071,
0.965921
],
[
0.432077,
-0.991764,
0.099206
],
[
-0.318744,
0.925908,
1.040824
],
[
-4.682635,
-2.227787,
0.698562
],
[
0.841... | [] | null | null | null | null | null | null | 7.986353 | 3.240472 | null | CO_1709223967143599697359878 | 1709223967143599697359878844077167480240936098060325778205683974631544217146837785504395641196896301068692009705541967729056664177475861553886753406469156 | 5854681089451012060030623849267967890836480106500310162076293775518896402187343747284395617422653382589805822939338260221732993405394974181914541090882601 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21787,
2.84759,
-0.32201
],
[
0.61223,
6.86168,
1.10145
],
[
4.05494,
3.4653,
2.80057
],
[
4.89505,
5.09716,
0.35842
],
[
-0.0559,
8.48173,
8.94082
],
[
-0.12241,
8.43835,
6.25072
],
[
8.67999,
4.99352,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5341"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1833784042628253470775905 | 1833784042628253470775905992699669999268458279885635298648480949531230714985245186050998910711006024094523463513600105364069194515211569803216687816006595 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.742998 | [
[
-0.749942,
1.130902,
0.350826
],
[
-1.392712,
-0.393363,
-2.05642
],
[
-2.359522,
-0.725401,
0.986898
],
[
1.480087,
1.072024,
-0.734162
],
[
2.512542,
-1.297047,
2.798804
],
[
0.450747,
-0.882886,
3.809253
],
[
-0... | [] | null | null | null | null | null | null | 7.063326 | 2.664358 | null | CO_4267751674123831869036416 | 426775167412383186903641656590062036175214814861092903337959562879289234299081696429339345159259362979451172163880248889182684543737959845180472529877561 | 4048358679306280212161443710399285407591951923438848916110849719601802705938878762455971409178734348732513757045014401285339244332957777574431975299939593 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.408,
2.8511,
9.2384
],
[
1.69189,
7.4029,
0.96362
],
[
4.48639,
4.14722,
2.5557
],
[
5.45321,
5.51292,
0.18698
],
[
0.44731,
8.78841,
8.58762
],
[
0.26034,
8.65573,
5.78626
],
[
9.22418,
5.16404,
9.02987
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7952"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1821386857233148774980331 | 182138685723314877498033110530513177302316935212581386506054103112712089881992461651432329943394174927494957477112849196236368174285561979442740819168826 | 2025-04-16T15:14:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.394883 | [
[
-2.29895,
-2.457003,
1.467357
],
[
-0.284323,
0.218129,
0.019044
],
[
0.857632,
-4.831503,
1.051481
],
[
-2.789316,
1.482715,
0.027742
],
[
4.501516,
0.422914,
-0.415765
],
[
-0.725617,
1.8935,
2.521805
],
[
1.0338... | [] | null | null | null | null | null | null | 7.68342 | 2.676343 | null | CO_1333406825507036142656588 | 13334068255070361426565889975077666504177268775551350125300442344146117992513679680521649793905059091038920204970157397821758442935316618846579121754383928 | 1679042315555089012983090328544492798447244282868272022386718997774974096771044614002928309362652699808006513168213149208730206617512151977479617326695029 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91932,
3.11016,
9.3821
],
[
0.5938,
7.79573,
0.83207
],
[
4.20104,
4.38497,
2.81061
],
[
5.17836,
5.86319,
0.17497
],
[
-0.25929,
-0.20904,
9.38765
],
[
0.04371,
8.69924,
5.87786
],
[
8.53365,
5.19416,
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_1537"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1821322050146113316609190 | 1821322050146113316609190413729339423099634911654775886032388245196581628380306132817769603163949047456559746796257214339280059208871297648349615619314928 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.540066 | [
[
1.43944,
-3.311508,
3.201296
],
[
0.934912,
-1.120706,
-0.727106
],
[
0.764815,
4.536411,
1.112283
],
[
0.33173,
-1.944858,
4.181016
],
[
-1.602477,
-1.332148,
-1.361419
],
[
2.308377,
1.585454,
-1.173925
],
[
1.32... | [] | null | null | null | null | null | null | 4.825595 | 2.676883 | null | CO_2374715238019712931709551 | 2374715238019712931709551454574613651390621759258785877737618260489851356485448238901064187585912928065616341379920294378360376622051275965210297259848781 | 1332523414477226147906616687070907899968745787997638265071742013337732566253963511015323401354433593335140792174701509133356148590816164994911446434973937 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.54761,
2.76002,
9.26458
],
[
0.50058,
7.33608,
1.05729
],
[
3.76741,
3.82638,
2.84715
],
[
4.56311,
5.25496,
-0.07926
],
[
-0.3031,
9.22191,
9.0009
],
[
9.61452,
8.58655,
5.76678
],
[
8.71318,
5.4107,
-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_5985"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1821497917598371536410581 | 1821497917598371536410581586225518387331768688916294339332359199602163839524476589383681524655869933421354307099966109466242509109225781925244200382503121 | 2025-04-16T15:42:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.075056 | [
[
-0.761907,
0.110475,
-0.226477
],
[
-1.444501,
-2.039657,
-3.055372
],
[
-1.452446,
1.255562,
0.321414
],
[
-2.527962,
-3.755021,
-1.530977
],
[
-1.055285,
2.318513,
-0.15696
],
[
0.409661,
1.261394,
-3.462756
],
[
... | [] | null | null | null | null | null | null | 6.285857 | 2.956647 | null | CO_9195018706992828417578032 | 9195018706992828417578032108673463643781812439062717291947777588802191811039666819369354502347868885408417138645161176779203717210027689945116220578826902 | 1156772581449973697703822421005565054559838723341535409911881015789857411400302509730452768597191505566969389532854635181405968007708527889653770554162037 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45101,
3.25233,
9.1084
],
[
1.31687,
7.87615,
-0.12459
],
[
4.66087,
4.39487,
2.45667
],
[
5.57299,
6.01715,
-0.16617
],
[
0.7155,
0.00748,
8.49764
],
[
0.3965,
8.98445,
5.1325
],
[
9.23865,
5.30561,
8.32... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1391"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1821900945022644891395206 | 1821900945022644891395206553743498115269118347433764688808954143453939530633367396487279861662391456472496973532242426069131334464387125310064370698094791 | 2025-04-16T20:35:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.173571 | [
[
-1.035243,
1.945533,
-0.23005
],
[
0.993399,
-0.63703,
0.296426
],
[
4.261306,
-1.534002,
-1.841445
],
[
-3.618666,
1.517683,
1.966017
],
[
2.041193,
1.675676,
2.026163
],
[
2.6634,
0.716349,
0.392587
],
[
0.257466... | [] | null | null | null | null | null | null | 6.636322 | 2.955389 | null | CO_7985671392193636495645531 | 7985671392193636495645531375525287890556025133065637696237300276030356458896991194383266454344468162137517616370407878686802955229319662993146945465089895 | 5954309159590497871793789720173361887203549525646165809592262707638558686458055577364339273520356101430824007781250819788738867484847442328111417300986049 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9437,
2.78115,
9.20209
],
[
0.67053,
7.73706,
0.59058
],
[
4.10842,
4.25572,
2.77228
],
[
5.0588,
5.48321,
0.09761
],
[
-0.10685,
-0.29633,
9.0056
],
[
-0.06441,
9.187,
5.6846
],
[
8.80736,
5.05316,
8.897... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_891"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1823576131986152132286498 | 1823576131986152132286498727408724347197207816029659613266884508746312533679998178658896828197421683013696999779925242702414057078771883134762796921236906 | 2025-04-16T18:22:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.424295 | [
[
-0.939861,
3.81945,
-3.449055
],
[
-2.660831,
-3.13004,
-1.416249
],
[
2.805392,
1.154196,
-2.066121
],
[
-0.835389,
0.168691,
-1.28827
],
[
1.630408,
-1.868832,
0.976037
],
[
4.319624,
0.136365,
-2.171165
],
[
-0.... | [] | null | null | null | null | null | null | 6.197352 | 2.831554 | null | CO_3394873875410374873691299 | 3394873875410374873691299480096420636657345863076306943553811611242675437950748703891080449129028119437788157481929599284786410916994555678542982087884282 | 1100551004848790033541807219647376551528604905754248866120697905087692561157956843344914774222230764373054645071320672448855149934506125693785962125808300 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93071,
3.15836,
9.23425
],
[
0.89081,
7.96908,
0.4669
],
[
4.03709,
4.0151,
2.71392
],
[
4.9398,
5.78144,
0.20978
],
[
0.20055,
0.01019,
8.8186
],
[
-0.21503,
9.15495,
5.47585
],
[
8.69693,
5.39347,
8.803... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5529"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2003116993759197502393508 | 2003116993759197502393508650593790254682606693583296944103188457448141565288939568654994940166346834538538157936337379893709976650200344321571594931913259 | 2025-04-16T16:30:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.268125 | [
[
0.420514,
7.840557,
-6.153385
],
[
-3.315225,
-1.972235,
0.405323
],
[
-0.740881,
-1.335867,
2.905572
],
[
-1.725465,
2.742016,
-2.903519
],
[
-2.01674,
2.62687,
-2.057157
],
[
2.181536,
1.088547,
-2.974531
],
[
-2... | [] | null | null | null | null | null | null | 9.975736 | 2.992483 | null | CO_8551788189540252806107893 | 8551788189540252806107893877748795956130721610262037753607277419577760922859368786605011006019944128977444012103640597762013895090937464302118361711641793 | 5023703239779811569935289335427177409381103381698515783980815806755055878029323862919354183500422210268863737001686519027169386541358559346232440870881666 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.62939,
3.24742,
0.30936
],
[
0.01307,
7.8587,
1.38981
],
[
3.52646,
4.03481,
2.9151
],
[
4.46573,
5.37708,
0.43906
],
[
9.57995,
-0.34977,
9.50106
],
[
9.61304,
8.70693,
6.02996
],
[
8.4292,
5.67845,
-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_460"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1984620626580523646724993 | 1984620626580523646724993027422078645293843379908255642319053067473014017110834296649732694966370762992681336604512673894599533128529073018244770493068195 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.730916 | [
[
2.131385,
1.552483,
-0.848165
],
[
-2.738278,
-1.386558,
0.931457
],
[
-0.451578,
-2.036773,
-2.89348
],
[
-3.432784,
-2.647963,
2.024407
],
[
-0.962296,
3.026195,
-1.238361
],
[
-1.679351,
-2.969638,
-0.539159
],
[
... | [] | null | null | null | null | null | null | 6.831941 | 3.038748 | null | CO_1127865458545774564328924 | 11278654585457745643289242782183654686007428613383796449177444734955854869597304551796342953752789639596169176441493119426299850658703424440147622740597595 | 6481632496716534807936461157681308860293347337459601627977429819798714835605960293367421044676332602744382096331677747591640639558322517169260967948342081 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.48598,
3.4446,
-0.44993
],
[
1.22553,
7.47932,
0.26791
],
[
4.22382,
3.98081,
2.8607
],
[
5.26793,
5.65084,
0.26046
],
[
0.3642,
9.08631,
8.1337
],
[
-0.26941,
8.88584,
5.59504
],
[
8.88358,
5.1068,
8.764... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2710"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1984493884685561425124706 | 1984493884685561425124706374370465301937268349862764379386492858091398464715705379407552035503310975352532497301942675747904564959896659135030193679559288 | 2025-04-16T16:06:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.546113 | [
[
-1.903741,
3.564178,
-1.000183
],
[
0.376956,
-0.132135,
-2.776285
],
[
-2.560686,
1.603129,
1.953361
],
[
-1.071287,
-0.455895,
-1.720127
],
[
1.538059,
1.366578,
0.02621
],
[
2.990472,
-0.975162,
-3.328846
],
[
-... | [] | null | null | null | null | null | null | 7.810633 | 2.863228 | null | CO_1110667695888037373733039 | 111066769588803737373303923106747208556564066518805832299570367892871926173963404266322060845709795306233002914624481998307549675455422413495386266553679 | 8052189532830018067790274148791578742791405091211246350296312037550528356191760025440524671136821663413823978244729769768208396797645119324834418988684333 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2939,
3.12618,
-0.12731
],
[
0.92203,
7.18501,
0.76808
],
[
3.97946,
3.86935,
2.76412
],
[
4.87384,
5.37862,
0.36326
],
[
0.07382,
8.96236,
8.78104
],
[
-0.06373,
8.66616,
5.78272
],
[
8.88897,
4.61909,
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_1184"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1988430259714383567475990 | 1988430259714383567475990287261118128868548031925710982139007599285233232845349578782297546649540444822423351391588743113663790900492857307732452813193040 | 2025-04-16T19:01:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.768461 | [
[
0.886662,
8.384462,
-1.108468
],
[
0.059644,
2.947583,
0.073821
],
[
-4.815994,
-3.558983,
-0.459082
],
[
-0.438179,
-2.626809,
-0.834696
],
[
0.105474,
-0.02801,
-1.261785
],
[
-0.163488,
-0.767418,
-0.354096
],
[
... | [] | null | null | null | null | null | null | 8.503768 | 2.916986 | null | CO_1204659457297088896199723 | 12046594572970888961997237020679606217473206983739385374013581976807263737848613497927871225297859951531489951021447212880418548539532560239323375053256012 | 10880665587161946692671274937623044058176014819096340127305487016759076012287549697007082789546901612447473972750745134535782982473332587490678206305534510 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13075,
2.84341,
9.20122
],
[
1.18125,
7.67242,
0.40716
],
[
4.47429,
4.40919,
2.77176
],
[
5.19476,
5.72034,
0.09153
],
[
0.17683,
-0.2663,
8.88638
],
[
0.26306,
8.85536,
5.45101
],
[
9.05177,
5.03139,
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_4938"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1988013831312306259252945 | 1988013831312306259252945826772884198943058515452639932046802218688345166180468694799743329348047731302196903248024239066682172937486387290082531175417660 | 2025-04-16T16:54:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.62838 | [
[
0.018458,
-2.415375,
-0.048578
],
[
-2.182135,
0.623127,
0.632039
],
[
3.120883,
-2.975566,
0.229786
],
[
-0.322371,
1.935986,
5.678205
],
[
-1.5431,
-4.29809,
-2.958604
],
[
-0.874143,
0.873639,
0.454973
],
[
2.68... | [] | null | null | null | null | null | null | 8.053835 | 3.095061 | null | CO_1202318900820805251760668 | 12023189008208052517606687018154592820887361448971664370352405454161996611882432493306973282013883266481580062555493458378928839950486350346205303830631753 | 5360482673914402638842296487672547156574912524290794244609424035315933246654264846405669806240998251801564831528751400006171065792593665050223491170489805 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94227,
3.3239,
8.99895
],
[
0.81393,
7.97327,
0.12755
],
[
4.36171,
4.35348,
2.39801
],
[
5.23376,
5.96174,
-0.25744
],
[
-0.03036,
0.09377,
8.71267
],
[
-0.03812,
9.27681,
5.2833
],
[
8.85744,
5.43779,
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_5627"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1993123898815866290714196 | 1993123898815866290714196754000525130612258958696634352701855244503675329642642213063192714991046632693151887231465864235368604324582333253617180731515123 | 2025-04-16T17:12:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.573292 | [
[
-1.093191,
-0.287205,
2.037495
],
[
-1.954312,
-1.830164,
-0.945546
],
[
0.445878,
1.691161,
0.484482
],
[
-4.573666,
-2.782615,
-2.651148
],
[
-1.74307,
-2.858813,
-3.257566
],
[
2.441839,
-1.363193,
-0.834417
],
[
... | [] | null | null | null | null | null | null | 9.201214 | 2.64695 | null | CO_7091712575435897154956803 | 7091712575435897154956803505563062900661533654498951459780717226258726288072951602583725895495444099493302185141646581740727897595558854939812141160477832 | 4807063551798971449941379906804858380753386579045831819327975440292357260469316609482469655838056641601114193885204902528546556814492601567676880718067845 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79124,
3.15894,
-0.39263
],
[
-0.03717,
7.83727,
1.46593
],
[
3.77286,
3.89954,
2.91672
],
[
4.56241,
5.28867,
0.23395
],
[
-0.37696,
-0.15353,
9.88335
],
[
-0.05803,
8.85276,
6.42853
],
[
8.82384,
5.41386,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2954"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1994895069241197709690664 | 1994895069241197709690664347869105642089226977218013629443832440868168213263935618253269435730881358615310979869850738402844940672767194836202456377191314 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.175382 | [
[
-0.558617,
2.730246,
-2.969385
],
[
1.155049,
0.84206,
-0.562537
],
[
-4.371544,
1.750605,
-0.838842
],
[
-2.18968,
2.822486,
3.586771
],
[
3.692605,
1.464272,
3.987705
],
[
-2.117675,
-0.603685,
-3.797093
],
[
2.3... | [] | null | null | null | null | null | null | 10.728873 | 3.406468 | null | CO_8419797563561135451803157 | 8419797563561135451803157893435405216133880912556766699626708970677745220998109078391475936942783252273515631416316090292045619159657488327558604880201498 | 3532277416468161862111648232709979286008463043615802670737257655012117035519678048134740981372890618288835676109427348883890706364043167151894523226916913 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55566,
3.07677,
9.19134
],
[
1.0963,
7.85775,
0.13307
],
[
4.5512,
4.3911,
2.58143
],
[
5.59006,
5.79904,
-0.01034
],
[
0.29089,
-0.19099,
8.45871
],
[
0.3442,
8.93334,
5.23538
],
[
9.06177,
5.24552,
8.40... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4969"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8592655808581686697784590 | 8592655808581686697784590317095041549970533468071928251944152235065276885162309943687308912792028559016954871928695281059017762600603930639560122839243851 | 2025-04-16T19:57:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.698694 | [
[
-4.674972,
-1.243446,
-1.336019
],
[
1.756385,
4.015954,
-1.435928
],
[
-3.103057,
-2.188892,
-0.550567
],
[
-0.889331,
-3.781523,
1.125278
],
[
-1.03167,
-1.016826,
1.125767
],
[
-0.323144,
-0.047908,
3.645073
],
[
... | [] | null | null | null | null | null | null | 7.93709 | 3.082165 | null | CO_3470873341723490903381122 | 3470873341723490903381122336062323469881553384350659863675910311107176058802931485704740217188114217791977860093244493847893586525059181724363821811090338 | 7502184563396431734727641750264507165591050342518029040105021722636644445059541922286513579982816103235864089091897930433854222896896974612592521312002785 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32488,
3.15582,
9.15456
],
[
1.03783,
7.8593,
0.46221
],
[
4.62495,
4.22704,
2.6713
],
[
5.60528,
6.06872,
0.20929
],
[
0.29603,
-0.14635,
8.75108
],
[
0.14469,
8.96095,
5.18441
],
[
9.16284,
5.1184,
8.59... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2577"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8589115652406036325384920 | 8589115652406036325384920277189297519239944918833114076840995794341361273061521786987832268096634778521802085892612171229837106703091503064723601668502572 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.349356 | [
[
-2.790583,
0.362795,
1.169251
],
[
1.730789,
-3.96444,
0.254211
],
[
-1.107467,
-1.200024,
0.568208
],
[
0.675794,
-0.868843,
2.548017
],
[
-0.493562,
3.458338,
-1.596669
],
[
-0.560558,
0.754934,
-0.297537
],
[
-0... | [] | null | null | null | null | null | null | 7.807756 | 2.619937 | null | CO_8243847820722695969177470 | 8243847820722695969177470978347344939012561716014067368379384925052832149279010646509144600314089612930111443285553232671964945580963602597870416821178177 | 807802399405235355634100734805704265663209083783916926616392794071252425094054139189758839620141463166171702345234541963557184385607710112793747905805593 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50454,
2.8871,
-0.01824
],
[
1.02526,
7.11497,
1.15857
],
[
4.05072,
3.74911,
3.03827
],
[
4.88636,
5.20504,
0.52648
],
[
0.13493,
8.71957,
9.24786
],
[
0.32654,
8.41968,
6.42498
],
[
9.23676,
5.12194,
-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_8381"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8589317905436650408163967 | 8589317905436650408163967316293814145284999367914540850008839222823634629493881477088551619113542537288026020236721466070771608688870206244851268850197179 | 2025-04-16T18:42:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.471104 | [
[
3.672049,
1.165091,
0.605408
],
[
1.231008,
-1.377558,
-3.494999
],
[
-3.566178,
-1.276464,
-1.14646
],
[
-1.95717,
0.512856,
-4.097485
],
[
-1.960042,
-0.57846,
3.214457
],
[
4.61135,
0.525095,
0.635164
],
[
3.875... | [] | null | null | null | null | null | null | 6.160421 | 3.023361 | null | CO_5619660960910369329695792 | 5619660960910369329695792145621567110909693838547193063080618304347324125305399178709431772847570325112097578443323027026513053721027677777842474562601103 | 3597964729124887897678691031288531331292067952197172695557811917292084274500508308131792707185708036241156637402178787506482895188154697586941703141418134 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05959,
3.56053,
-0.35136
],
[
0.91689,
7.58071,
0.70665
],
[
4.12304,
4.11591,
2.85413
],
[
4.93328,
5.70011,
0.41878
],
[
0.01064,
9.25004,
8.56478
],
[
-0.06515,
8.79816,
5.70798
],
[
8.57878,
5.18136,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2446"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8589823385024638520171129 | 8589823385024638520171129794866619136392234223176936193582957618437946513310984833918849524885466860078922477788042412706484544102695358294613938829737505 | 2025-04-16T18:16:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.801462 | [
[
0.605543,
-0.392685,
-0.840753
],
[
1.146445,
3.102289,
-0.084051
],
[
-1.188786,
0.644619,
1.539867
],
[
-1.953706,
1.979644,
-3.268703
],
[
-2.283129,
-1.720554,
-1.366989
],
[
-1.287536,
-5.314766,
2.856734
],
[
... | [] | null | null | null | null | null | null | 7.010255 | 2.821991 | null | CO_5683679855366893707514080 | 5683679855366893707514080786834805523090459396693452006734097276591500259202287791087860222577332082002625307343593700376794936912217572379686667200520651 | 1739297050870974718238578517695809713225350903391454541667797036241724454040011375187208334196451755134587423953645167255907055406544118029541345197807660 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93689,
3.49452,
-0.10103
],
[
0.3449,
7.51318,
1.0011
],
[
3.96372,
4.33659,
2.83728
],
[
4.83477,
5.82269,
0.31035
],
[
9.57485,
-0.29199,
9.26272
],
[
-0.24601,
9.23703,
6.07415
],
[
8.55028,
5.54811,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_959"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8591220690312722196425773 | 8591220690312722196425773337758795950037721948418284311696634515806040330872064321941351733528863717082463342902237535466392393557340163804471130066413346 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.115733 | [
[
0.666751,
0.452284,
-0.062482
],
[
-2.514334,
2.508729,
2.376737
],
[
-1.154938,
2.697215,
1.524807
],
[
1.123252,
-2.409437,
1.21152
],
[
1.233317,
0.070666,
1.758893
],
[
2.807548,
-1.113596,
-1.890484
],
[
-2.02... | [] | null | null | null | null | null | null | 6.955399 | 2.859486 | null | CO_1180833308773302698124358 | 1180833308773302698124358659724841710183149943560675958738621568431221031442503721475488410553160109006895141722206189417196301643137492667510742526989036 | 10489022155067168018630013795707816834874477465862906852148402234207250755996563160432410180946043600052651219414386521091457823786588640066546695067120934 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46275,
3.17517,
-0.32294
],
[
1.22755,
7.48464,
0.75029
],
[
4.36225,
3.98652,
2.86662
],
[
5.15969,
5.37955,
0.23667
],
[
0.64902,
-0.29458,
9.52192
],
[
0.24492,
8.85816,
6.0542
],
[
9.31495,
5.45024,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9398"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8596021169986069720259513 | 8596021169986069720259513387240290281821319539352413023693967590128647973282315296095189617046023167531524177335581589857062430680795214075104150465252028 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.319432 | [
[
1.638541,
-1.398258,
-2.777136
],
[
-3.749072,
0.484521,
0.966801
],
[
-1.11518,
-2.500253,
6.019022
],
[
-3.246865,
-0.181378,
-0.6578
],
[
0.918535,
1.427108,
-1.22295
],
[
0.316641,
-2.676804,
2.470425
],
[
-0.8... | [] | null | null | null | null | null | null | 7.587415 | 3.012238 | null | CO_5600896845360343903568424 | 5600896845360343903568424147222926101192749837560670487570771332269815712220256786485527917471629295651255034063429222702806395971092349331138273749757658 | 8475913704385575058587566509036435415143625505194540725896951502547983304747611326395255782084233853160328682048551509468573805242097047908077339179136719 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81679,
3.36459,
-0.2488
],
[
0.23611,
7.7604,
1.14376
],
[
3.811,
4.22527,
2.75669
],
[
4.62908,
5.53131,
0.15727
],
[
9.2984,
-0.528,
9.28342
],
[
-0.15561,
8.97965,
6.15974
],
[
8.58164,
5.69992,
-0.427... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7110"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8598751324490157150642544 | 8598751324490157150642544173612702473125940670956243373280670161169274009971474845564541680766953683887108774382396454343998064178203684823538044824259233 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.441929 | [
[
2.14906,
4.183507,
-6.140894
],
[
-4.148285,
-3.016546,
-2.156865
],
[
1.403141,
5.106059,
3.299131
],
[
-3.994221,
-1.088736,
0.689379
],
[
1.730362,
0.76489,
-1.797978
],
[
0.599847,
-5.483652,
2.260238
],
[
0.88... | [] | null | null | null | null | null | null | 7.735035 | 3.278396 | null | CO_4837952566883415118108063 | 4837952566883415118108063643288030261064307683951818247532918459081123643819924534280541202165514507225942378050969646005689461364950335216906461819182964 | 9213013570482323440715700418786070277284457510324907319949735263296439605587930639265849952046545663981596005016323798321636551792257433941335262990306753 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55379,
3.37688,
0.05831
],
[
1.22629,
7.24658,
0.97807
],
[
4.00946,
4.01794,
2.75514
],
[
5.32329,
5.53522,
0.31063
],
[
0.20367,
-0.47308,
9.71107
],
[
0.28852,
8.83363,
6.22122
],
[
9.24476,
5.80314,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7241"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8598906144702440093518931 | 8598906144702440093518931065633397981528809317964454264757910465213012786433829970069376808548368625938569087789978733843793800883996991466258237469079245 | 2025-04-16T20:47:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.031083 | [
[
-2.871998,
-3.966722,
-2.368064
],
[
1.524813,
5.630521,
1.203976
],
[
2.801026,
-1.595268,
3.525867
],
[
1.228239,
-2.085547,
-2.684456
],
[
-0.072886,
-0.50094,
-0.372396
],
[
1.10752,
2.794796,
0.759357
],
[
1.5... | [] | null | null | null | null | null | null | 6.93497 | 2.763609 | null | CO_7305032928920966891567331 | 7305032928920966891567331741369050173842927975877741321676801711750596185488001156251208534819765198800090824215205653707367925739117086420661374198774841 | 3813557957061910411649895953740422604980617057686566014985747564326025151671352395616615778391283410720483738695838759817787349074399787879577579494620156 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65988,
3.28801,
-0.01415
],
[
0.07084,
7.32805,
1.21596
],
[
3.6801,
4.23984,
3.06101
],
[
4.29743,
5.39888,
0.39644
],
[
9.31471,
-0.51915,
9.51299
],
[
9.43559,
9.11421,
5.99431
],
[
8.41829,
5.47105,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_418"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8598032173797331599367601 | 8598032173797331599367601965624122987740292146790564287387775523413625320482646973114563016337390989711216770885908818415663398834766241903217120991667035 | 2025-04-16T18:03:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.07408 | [
[
0.997083,
-0.598049,
-1.083137
],
[
-1.01248,
0.308206,
-1.849727
],
[
-2.162659,
-4.373646,
7.931217
],
[
0.345626,
2.598191,
0.412013
],
[
-0.532965,
-1.479558,
0.891381
],
[
-0.860197,
1.029817,
2.948261
],
[
-0... | [] | null | null | null | null | null | null | 9.311825 | 2.716179 | null | CO_7795527664809236721960024 | 7795527664809236721960024278690062232137201535730613187789451447866766302828387336239489371698438510238882081448664713930058496373545834113445144372858939 | 1040139213197180180634170154049903700201535589658937247368782690647392258058360811889907537225877097182917739450567868580625901223048244603284740133092005 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98334,
2.3744,
9.03527
],
[
1.01687,
7.31789,
0.17128
],
[
4.30403,
4.0128,
2.47077
],
[
5.20152,
5.08541,
-0.0624
],
[
0.39628,
8.97526,
7.88819
],
[
0.0598,
8.45848,
5.0806
],
[
8.8163,
4.62753,
8.42727... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7407"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8610184147805377024908396 | 861018414780537702490839655367852350555234239675870587535599551718677990002715598090017719537042347212642324941594038173928987925786067999841038307240014 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.059004 | [
[
-2.377088,
-2.155865,
1.44134
],
[
0.400346,
-0.364187,
1.197187
],
[
1.557932,
0.085748,
-6.581859
],
[
2.261695,
0.382811,
2.248013
],
[
2.021065,
1.057758,
-0.105444
],
[
-3.559843,
1.057627,
-0.415464
],
[
2.27... | [] | null | null | null | null | null | null | 6.764272 | 2.762928 | null | CO_6884833505213693259250460 | 6884833505213693259250460783285305298056490308519060652971606440616560713335857420873611124574727882909573436553730814886628497755548671198178727193497053 | 1580907741763383770927574848573376621916241280545752427054460695072240830681384053479672192236263847287949691768553297415332748344539092792014841199651373 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.62336,
2.90292,
-0.22992
],
[
0.88604,
7.2292,
0.74985
],
[
4.50198,
3.59759,
2.85549
],
[
5.24579,
5.0857,
0.23628
],
[
0.10525,
9.03936,
8.78192
],
[
0.3254,
8.60785,
5.81089
],
[
9.28427,
5.10875,
-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_7862"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8610469406671962158481603 | 8610469406671962158481603102585210365652974687307070096876530544662966442772464887142880065509620636152127499534327751661565397921814991060559730711636748 | 2025-04-16T18:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.637019 | [
[
-0.055243,
-2.887838,
-2.227566
],
[
-2.944421,
-2.211424,
1.740898
],
[
4.083197,
-0.682202,
-0.457305
],
[
1.07639,
2.194541,
-0.044382
],
[
0.976297,
0.438072,
-2.0665
],
[
-0.354477,
1.7028,
0.950792
],
[
1.835... | [] | null | null | null | null | null | null | 7.057588 | 3.009319 | null | CO_1339341297694343932984114 | 13393412976943439329841143747228256320690753569279997636865143527115838213020956434183534485437176602583040269671163516628227154499881782804333061458313808 | 9948776598465559395906338626838721941468405525398469515683413614690136708199410197624765523814966216154988915566862672757758948115845437753788288731104800 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95371,
2.80826,
-0.21604
],
[
0.58565,
7.17494,
1.28513
],
[
3.80673,
3.68036,
2.88762
],
[
4.71085,
4.89092,
0.34289
],
[
-0.2633,
8.77603,
9.25001
],
[
-0.25482,
8.37646,
6.30401
],
[
8.72612,
5.04555,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5904"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8607038934205441371717994 | 8607038934205441371717994389584260813340452041556961465311344933320741869490282295165375765364547262595502046792671639236184248485472902482521451433627573 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.671285 | [
[
-2.515884,
0.332217,
0.012686
],
[
-4.209168,
2.080483,
0.519856
],
[
-0.415349,
1.45557,
1.493591
],
[
1.781639,
0.73576,
0.202744
],
[
1.004454,
0.779859,
-0.548852
],
[
-0.133805,
-1.208887,
1.246923
],
[
1.1808... | [] | null | null | null | null | null | null | 6.264617 | 2.882373 | null | CO_1139334746973073444666692 | 11393347469730734446666929644417142898139942751903265636219344610634217696704078560729422451797625596482446357861738705545412071576365431613545620909879564 | 11275880665284592203671967503399817886388452716350385916755973389234376019135247572182118346750182047922138873988428808321993403829136964386390741592299257 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98988,
3.40328,
-0.22504
],
[
0.65516,
7.58168,
0.99793
],
[
3.88554,
4.04356,
2.79849
],
[
4.67645,
5.6761,
0.30223
],
[
-0.2548,
-0.37552,
9.51277
],
[
-0.24691,
9.02357,
5.94127
],
[
8.38801,
5.03904,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4008"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8611405626950414703394328 | 8611405626950414703394328532748004666186514431202633608832467339070567617035797194561221376454499866562336013342456473122127318027400623754138959966427902 | 2025-04-16T16:50:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.361987 | [
[
2.443437,
-4.860178,
-3.969387
],
[
-0.7542,
-2.478001,
-0.173207
],
[
0.858052,
3.127464,
-0.429691
],
[
-2.123383,
-1.671422,
-0.771277
],
[
-4.197904,
0.227644,
-2.551866
],
[
2.929124,
-1.283041,
-0.662132
],
[
... | [] | null | null | null | null | null | null | 7.26798 | 3.035462 | null | CO_1212296354328661631341344 | 1212296354328661631341344992469589445070592539303991269341475440354243692568888398737195797111999120713355155534378718651928673801268855283689378980013851 | 1516969130395295138808726538479041230747147456511789362844115406572514287521708906982269489531558758979050062783370656572213820272021112697277748224790019 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22672,
3.16823,
-0.07479
],
[
0.83639,
7.32256,
1.12082
],
[
4.15473,
3.73955,
2.88929
],
[
5.02739,
5.32752,
0.32842
],
[
0.24382,
9.20882,
9.15928
],
[
-0.2468,
8.77869,
6.3575
],
[
9.03416,
5.23062,
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_8317"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8611457242361384750621938 | 8611457242361384750621938132399139702651662502266013523745237692965512891689213431442387929015991186120588896025948864474209963647555053951610333482571091 | 2025-04-16T18:16:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.597154 | [
[
-1.828945,
-2.041826,
1.560139
],
[
3.776592,
-1.399305,
-4.070143
],
[
-0.510154,
2.116764,
-2.652293
],
[
-3.972499,
-2.281646,
2.28854
],
[
-3.816296,
1.704672,
1.524816
],
[
0.630868,
-2.544167,
0.697714
],
[
0... | [] | null | null | null | null | null | null | 6.20382 | 2.921784 | null | CO_6414612569048633170827240 | 6414612569048633170827240081490162756341517927138371956749843143869970285163208516870978165666545797093850038482828532794502742938268237174381650433803066 | 3328668686851891589672212850721003813912108033436330548918592007215880645659863262422349377264569474456362194009014522153277944610411994636720963418160737 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08277,
2.67091,
9.34802
],
[
1.07065,
7.226,
0.87082
],
[
4.35301,
3.91115,
2.8614
],
[
5.3037,
5.51725,
0.18777
],
[
0.09453,
8.74561,
8.66428
],
[
0.45597,
8.61804,
5.89886
],
[
9.48429,
5.0652,
-0.4898... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7309"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8618194294150770346883045 | 861819429415077034688304505551078452648641260340221081025835026085806183487514001818339191458721595203396308325460868124716680005876103567350766945799852 | 2025-04-16T18:30:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.406941 | [
[
5.449601,
-6.733469,
-0.225828
],
[
2.430339,
3.582755,
0.615357
],
[
1.298697,
2.440465,
-2.745367
],
[
-2.244149,
-3.701535,
-0.331316
],
[
-1.860428,
-0.43732,
-1.360466
],
[
-2.803925,
2.19386,
0.373597
],
[
-1... | [] | null | null | null | null | null | null | 8.665377 | 3.025329 | null | CO_8487890612617308069015827 | 8487890612617308069015827066255861636654135718662705788372037972295670474304166112214729955514314061731984903154524680280820417660924080225122757061955762 | 44174804063368989521163336115130778851270000557610910437086751467570687712808427585207487736109106572638870736344735388221627099306189933049137036345182 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94245,
3.06487,
-0.29652
],
[
0.31209,
7.1947,
1.18926
],
[
3.93348,
3.92603,
2.90421
],
[
4.93502,
5.41428,
0.30014
],
[
9.32015,
8.89371,
8.89253
],
[
-0.16857,
8.76302,
6.38758
],
[
8.74657,
5.2182,
-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_4671"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8618210463632130172954411 | 8618210463632130172954411055065229254279567685909522510123439306934747439398344542269406346789139326656858892635268504163248208050246724739011849082810932 | 2025-04-16T17:15:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.428815 | [
[
-0.860629,
-3.446366,
-2.153653
],
[
-0.902916,
4.15466,
5.080957
],
[
0.256201,
0.165024,
-1.32973
],
[
-2.644358,
-0.923601,
0.160621
],
[
-1.085108,
-1.40445,
-0.339316
],
[
-3.580987,
-0.112595,
1.859314
],
[
3... | [] | null | null | null | null | null | null | 6.984199 | 2.89389 | null | CO_1237553248495987598776251 | 1237553248495987598776251481516461861709380597933512116782022355812460816754431846339901172534619680914112009507208043725141883042532350678340412573610575 | 1921143191036562884802616081629488015342547271933875993399796318744379256204758343907692470823690322458059078835207323345986559944057476359156374967310331 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00402,
3.00566,
9.31935
],
[
0.67642,
7.38583,
1.00078
],
[
4.28825,
3.83422,
2.62376
],
[
5.13345,
5.69426,
0.22629
],
[
0.20164,
9.20851,
8.79584
],
[
0.41238,
8.85318,
5.88475
],
[
8.81911,
4.95486,
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_1842"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8624182592206273763018246 | 8624182592206273763018246898395917523916085573229247126170688504099652213638016119232979739559540140358357508228709886850542324452373386673238945731518207 | 2025-04-16T17:10:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.913792 | [
[
-3.288088,
-0.590746,
-1.705709
],
[
4.402468,
0.587199,
1.448451
],
[
-0.355834,
1.337691,
-1.120656
],
[
2.279211,
-1.3287,
2.780317
],
[
1.183183,
2.250469,
-1.796488
],
[
1.626485,
-2.767553,
2.297021
],
[
0.41... | [] | null | null | null | null | null | null | 11.710451 | 3.042572 | null | CO_1096002807221796818172457 | 10960028072217968181724574814153978008692052658589952423537773623721239521479433326906235807088084289595149892851501680749339672327270035798963101409000791 | 2116280304299404257132027637354511115961160399180745443057392289758709513281074585322814618189415571876048159814850083306038806392846469705594374611485653 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17672,
2.85282,
-0.34073
],
[
0.9697,
6.97233,
0.8814
],
[
4.38813,
3.67581,
2.9019
],
[
4.85637,
5.18625,
0.39269
],
[
-0.11567,
8.7824,
8.94268
],
[
0.17593,
8.51798,
5.85801
],
[
9.26118,
4.93681,
-0.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8425"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8624791620210000847358498 | 8624791620210000847358498195562560197077470211285922194061519457627333099842240143865377346103600678206047525726256535435777512233892909602408042560527208 | 2025-04-16T15:43:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.830291 | [
[
0.452248,
0.48444,
2.658559
],
[
0.218591,
0.286249,
-2.013245
],
[
0.66317,
3.768437,
0.551252
],
[
-1.180703,
-2.444915,
0.059273
],
[
-2.549747,
0.920335,
2.361535
],
[
-0.974368,
3.412444,
-1.819847
],
[
0.5137... | [] | null | null | null | null | null | null | 7.416831 | 3.002093 | null | CO_1072161040474970513869567 | 10721610404749705138695675596264620937572677146085708257931087602178443011849694693830358127474129477855161686546311009447016439198085141103176086562557724 | 4633498676482111793158656114792512382539119381369479690609464824859288885001011865597335632162298932581155854248934319064389470316257145140688126024225707 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94523,
3.29735,
8.98483
],
[
1.32945,
8.00235,
-0.08354
],
[
4.44373,
4.39197,
2.54869
],
[
5.43436,
6.15633,
0.01994
],
[
0.57969,
0.03879,
8.40616
],
[
0.26647,
8.99335,
5.18825
],
[
8.79354,
5.66578,
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_5034"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8624036756509197864890085 | 8624036756509197864890085228660812261152208893096996557519070432242447782696160770834128122715774160998156666356788907953608437068718843576039577466647266 | 2025-04-16T17:41:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.411031 | [
[
-1.062784,
-2.624014,
1.167605
],
[
-0.880711,
1.091693,
2.785803
],
[
-0.043446,
-2.605543,
-1.420055
],
[
-2.949335,
-1.470957,
-0.457459
],
[
0.742523,
2.536737,
-2.548884
],
[
1.669817,
1.044709,
1.5867
],
[
1.... | [] | null | null | null | null | null | null | 7.591523 | 2.8536 | null | CO_9899516805319999766853498 | 9899516805319999766853498150854298702309427514303494447856948352499433753399657426209646596883422166392481488002034741807387730919314637193438960324763700 | 4843970569403184830602305287703078132169853093469348454285195664747704333677452148927468526694458933374003838951574962369142829369564855194128826185385226 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75176,
2.6021,
-0.30876
],
[
0.52005,
6.95578,
1.07289
],
[
3.86449,
3.82773,
3.0042
],
[
4.60847,
4.86934,
0.29002
],
[
-0.09116,
8.82804,
9.11721
],
[
-0.16781,
8.81284,
5.94799
],
[
8.7553,
4.85551,
-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_5275"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8582780045054600558839279 | 858278004505460055883927914229879806372374050348825174525327042493964752587578393825742360372543677179476604870783568272179418313990408374708006623026069 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.277733 | [
[
3.220708,
3.745666,
-2.25918
],
[
1.314004,
1.565154,
3.945662
],
[
-1.203673,
-0.869751,
1.599443
],
[
1.935244,
0.342157,
-0.89916
],
[
0.188014,
-1.902079,
1.338964
],
[
-1.751551,
4.668744,
-0.766352
],
[
-5.23... | [] | null | null | null | null | null | null | 7.967305 | 2.958979 | null | CO_6218358614332435265289646 | 6218358614332435265289646339003334062785561398684190717484772736724584335846534285509596617257047747994875183235984909067068571626378690604325068857225226 | 6151327007782022006710936276682994188611322104631111475138732064126684887096742867910135207298425877835513802396047480974271160862985378670999764283881078 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69896,
2.36187,
9.21693
],
[
0.5098,
7.21163,
0.92446
],
[
3.94579,
3.9659,
2.71282
],
[
4.99726,
5.14079,
0.15339
],
[
9.47349,
8.70287,
8.52134
],
[
-0.15812,
8.22701,
6.0767
],
[
8.82645,
4.68357,
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_8852"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8582903986650219913237579 | 8582903986650219913237579429320187676958453051799720745871618912037722791717682802518148659175754464189714507102537910384292140787443301807531265530361839 | 2025-04-16T17:43:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.209902 | [
[
1.733741,
2.759142,
-0.774595
],
[
2.607829,
2.268539,
-0.35365
],
[
-3.622162,
-0.541358,
-1.208711
],
[
0.913588,
2.102733,
-0.264853
],
[
-2.960793,
-0.722838,
0.981993
],
[
-2.560608,
1.070972,
-2.245826
],
[
-... | [] | null | null | null | null | null | null | 6.861598 | 2.706787 | null | CO_1145234584253906498104419 | 11452345842539064981044193608446578970022754814990562143515775083331967363677796877194247144642498306083850410450208476285710781200737140750144428864049932 | 8652970659252335849084866421105191861813257227152886550335421743668644565390929452941029404964309440943469271664581646757294783385347216421803283144248503 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97652,
2.43122,
9.2073
],
[
0.56305,
7.40375,
0.48953
],
[
4.25592,
3.74407,
2.58254
],
[
5.13569,
5.21505,
-0.00114
],
[
0.12162,
9.25049,
8.36417
],
[
9.66995,
8.76363,
5.12233
],
[
8.81458,
4.79079,
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_8505"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8584005295721492361595294 | 8584005295721492361595294712989703373320344585830293828920696159549744001126453040850425764071162096617681453066871931563583905334637289950099643997616853 | 2025-04-16T17:43:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.106992 | [
[
0.596323,
1.497012,
3.554038
],
[
0.038059,
1.783719,
0.194502
],
[
0.913486,
2.207242,
-0.040367
],
[
1.242355,
1.233541,
-0.272505
],
[
0.752073,
1.385548,
0.107882
],
[
-1.487229,
-1.899103,
2.945358
],
[
0.5200... | [] | null | null | null | null | null | null | 8.853418 | 2.656045 | null | CO_1048763087027630552293455 | 10487630870276305522934555387835961822178650440277512741028067017032680435815159660277402909823322094386551605288531540331061994211110568289647991522784285 | 2329343861030384513755433513574948529061925771174726822311897964721529569676384469587077093176299268225465257864685352985398166140758096625107987530049290 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96652,
3.21475,
9.2746
],
[
1.06658,
7.80738,
0.60387
],
[
4.27199,
4.25859,
2.75679
],
[
4.91866,
5.82241,
0.15365
],
[
0.24742,
9.22067,
8.32889
],
[
0.27936,
8.93327,
5.49467
],
[
8.66437,
5.40718,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5690"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8585891067403796738498038 | 858589106740379673849803824347855557980305273377771513218457903733007467336661271463404873411636270357796696684652110339203898079120936427781552341059556 | 2025-04-16T20:25:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.152991 | [
[
-3.033201,
0.354112,
4.899159
],
[
-1.870892,
2.360982,
-2.17236
],
[
1.195781,
2.255882,
-4.588388
],
[
0.330312,
-1.949487,
4.608712
],
[
-1.175711,
-4.790477,
1.759329
],
[
-1.079671,
-0.04017,
-2.1633
],
[
1.58... | [] | null | null | null | null | null | null | 5.865114 | 2.520549 | null | CO_9859479693335385033128978 | 9859479693335385033128978664279550240775417508568666442139647945181988409686308497747652545973350580065812044768622829796561011619406512324705030073289614 | 6532312446447830413590485846770412876270619901995685004358874199834885271261025630887396075508955086782104836838340247863830045931181866209209402470923472 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00269,
3.23775,
9.06841
],
[
1.3063,
7.75101,
0.24078
],
[
4.11556,
4.2767,
2.70706
],
[
5.08946,
5.95843,
0.04846
],
[
0.53561,
-0.15349,
8.61091
],
[
0.17123,
9.10641,
5.30574
],
[
8.91386,
5.46977,
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_4439"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8585204180848388849048339 | 8585204180848388849048339409951822203556926327793930943346885194925246733480114412002010162464578258784856473788305868654750067349553521417446700308737012 | 2025-04-16T16:05:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.504403 | [
[
-1.40124,
-0.167002,
-0.21288
],
[
-1.090879,
-3.13541,
1.465932
],
[
-1.437482,
3.93352,
3.640359
],
[
-0.943833,
3.637107,
-3.364514
],
[
2.76118,
-2.89518,
0.245688
],
[
-1.560656,
2.496249,
1.238359
],
[
3.0260... | [] | null | null | null | null | null | null | 8.411933 | 3.010392 | null | CO_4490605839199920211306197 | 4490605839199920211306197236132504393287384993538221798418396449420304000420009222326363003070821923069538945565310830350423020307539410038846446969665786 | 9316661651589876689380872192248551824653008381332697803465286010386402770478655082048085699797296642556976284905670043960853604462357959867028956683463234 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84332,
3.23799,
-0.24997
],
[
0.59848,
7.2955,
1.21186
],
[
3.82058,
3.75928,
2.8752
],
[
4.65384,
5.29283,
0.68746
],
[
-0.16613,
9.13342,
9.18911
],
[
0.22303,
8.5234,
6.22873
],
[
8.59354,
5.50729,
-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_2839"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8586910389431320350878824 | 8586910389431320350878824850653700245287317440841345840370142782513778713665698717229444926287721095500441853709707333988837767469424508589088088213098979 | 2025-04-16T16:25:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.868497 | [
[
1.180933,
0.307049,
-2.694647
],
[
-0.85162,
-0.984504,
0.121945
],
[
0.008716,
-1.290483,
0.244708
],
[
-0.187683,
2.835126,
-3.144011
],
[
0.888384,
-0.90935,
3.654091
],
[
-0.344063,
-3.022778,
0.763438
],
[
-1.... | [] | null | null | null | null | null | null | 6.778273 | 2.936884 | null | CO_3705292816432832469259777 | 3705292816432832469259777386997989968578034514319116073774875287225878349993657919898229383937162012736487481977729324190218511369314560359927304299717554 | 8292131576601773207168997767570960240962408057602809323845115834881504358935714422397463270660206271573362562951441854225698647111291906841606955758056651 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92098,
3.23239,
-0.38957
],
[
0.30547,
7.46656,
1.35982
],
[
3.80945,
4.05034,
2.71434
],
[
4.6568,
5.29008,
0.15441
],
[
0.00021,
9.09977,
9.09455
],
[
0.15796,
8.85127,
6.23171
],
[
8.79232,
5.45268,
-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_1595"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |