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_1001679598762571029141461 | 10016795987625710291414612146327223923276754123279727820659219405784261267430757266727357115007462662146172693157136382339815353530524657164571843477437607 | 2025-04-16T17:58:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.669636 | [
[
-1.261067,
1.445168,
0.138134
],
[
-1.662505,
0.506726,
0.330274
],
[
-3.307316,
-1.091214,
-0.34459
],
[
-1.295678,
5.323919,
-1.390284
],
[
3.140946,
-3.839167,
3.974864
],
[
-0.018335,
-1.08845,
0.42918
],
[
-2.... | [] | null | null | null | null | null | null | 8.443373 | 3.039143 | null | CO_5238498884750510540980209 | 5238498884750510540980209206044988539374145418952350592293126796488063513880925580548605119516286531745844932943661598118176523210489765355608332134939941 | 9325654704790640932347087338708014361981541886366528229500920443195878839939907256078855977569698565796934102195551183340624348931036357085504229505379822 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86562,
3.39759,
-0.29785
],
[
0.54845,
7.65894,
0.82288
],
[
3.86615,
4.2159,
2.80054
],
[
4.58856,
5.33926,
0.20432
],
[
0.13511,
-0.15583,
9.52215
],
[
0.27918,
8.88922,
6.12211
],
[
8.79928,
5.74008,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4607"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001883948701498438584213 | 10018839487014984385842136302362010443268961158793577284470149658898353252387128345000723811001702489086232680667674420350106965088866632650719048229062723 | 2025-04-16T16:31:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.648294 | [
[
-0.837025,
-4.728744,
2.070936
],
[
0.836972,
0.661812,
-2.811424
],
[
1.525531,
-5.715855,
3.271634
],
[
1.2489,
-0.287152,
-1.840963
],
[
-0.167419,
1.677887,
0.007487
],
[
-5.828775,
2.927995,
0.062877
],
[
-0.9... | [] | null | null | null | null | null | null | 8.492284 | 3.029011 | null | CO_2156402039821952624254726 | 2156402039821952624254726832586470553353058636852590807730903595749191730261709580427781826141474695826010365686022622039005766528048072805282608612406355 | 5711943306904895031381066185848050270844643302144612971199573817739080784180679286252366899380820132284835250629836241836290252881109182802296148350984820 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08489,
3.24528,
9.36947
],
[
1.28624,
7.56209,
0.28134
],
[
4.05792,
4.18722,
2.52246
],
[
5.12249,
5.60494,
0.20848
],
[
0.43366,
9.10571,
8.06059
],
[
0.14008,
8.64806,
5.15618
],
[
8.99492,
5.09159,
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_2680"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001860714595705132493694 | 10018607145957051324936944243301854921712393895131514500351219842460950958612961222801365104905386705312692824829695021014037479858083799371798035582570827 | 2025-04-16T18:05:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.386841 | [
[
2.452692,
1.949376,
-0.483568
],
[
-1.356098,
-0.925978,
-3.732799
],
[
-1.26122,
-0.080913,
-3.243056
],
[
1.043543,
-3.090198,
1.786605
],
[
-4.759808,
0.901323,
0.387787
],
[
-2.876921,
3.099501,
-2.714827
],
[
... | [] | null | null | null | null | null | null | 9.558683 | 2.923928 | null | CO_1696680380889032834527980 | 1696680380889032834527980029717976142692973949411148422202666648905441632363851166102733428638817897865553205324041951505129656411389921316015518214851556 | 1134597855296362326644909806624514617799692067877480911924453742349033556041398585851486322335769715137753326551055996587987156062873145370253672231785700 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.74026,
3.185,
-0.09582
],
[
-0.07715,
7.72061,
1.9111
],
[
3.69435,
3.98753,
3.12459
],
[
4.57177,
5.44323,
0.32453
],
[
0.14121,
0.05978,
0.17584
],
[
-0.02298,
8.7331,
6.69474
],
[
8.71229,
5.60246,
-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_1058"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001896262447065426394028 | 10018962624470654263940286853150533618703205536145867026563307578091407057982429505838917600687493515468519914728276200258477066603116407511593619118533915 | 2025-04-16T16:41:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.61143 | [
[
0.974054,
2.464171,
-0.392994
],
[
-1.519304,
-0.123837,
0.911077
],
[
-1.282781,
3.1931,
0.604219
],
[
-1.542582,
1.135028,
1.685677
],
[
0.803518,
-2.864265,
-0.995853
],
[
-0.316913,
0.717381,
-4.751364
],
[
2.4... | [] | null | null | null | null | null | null | 6.555256 | 3.06704 | null | CO_1314575790294443832774056 | 13145757902944438327740560544714428688227372458817519232672795111646955904863772730379935185067335113806435091035534431960229298668519021736865691843279473 | 10943564445022810896246649678385990539865187658909422586227284157473587753053847429693967212354313938360399135963825598846370800799918261282092569094254494 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77073,
2.1415,
9.43575
],
[
0.90992,
7.16484,
0.60903
],
[
4.42486,
3.63395,
2.82014
],
[
5.08307,
5.04643,
0.14817
],
[
-0.02542,
8.92636,
8.60738
],
[
0.00885,
8.45939,
5.87536
],
[
9.04546,
4.93208,
-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_8458"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001747953844122760492161 | 10017479538441227604921618422685620007743559537673462015982416774695927092184221638411227562247620734426972332853841401092073517616417222935695381402506900 | 2025-04-16T16:32:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.611043 | [
[
-1.307384,
2.342558,
0.738508
],
[
-1.461315,
-0.599421,
0.328992
],
[
3.9191,
-1.083531,
0.073454
],
[
0.510641,
-0.295506,
4.66331
],
[
-1.766319,
3.227971,
-0.613394
],
[
-0.713085,
-0.286581,
-3.495375
],
[
-4.... | [] | null | null | null | null | null | null | 6.407218 | 3.012315 | null | CO_8697759268974902849314026 | 8697759268974902849314026566091447466410384628587637099842180182990031469708900922308618064421218772853033660085119044716164257421889540771042079567948234 | 806623935647745388072867452395221235416889041680145717225761069665985874712863786501240774792223819641159204702741704543473797751105438532879819497896153 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20673,
3.45195,
-0.33354
],
[
0.62892,
7.90209,
0.944
],
[
3.83534,
4.32689,
2.72639
],
[
4.74086,
5.58231,
0.07886
],
[
0.16057,
-0.37272,
9.34763
],
[
-0.18555,
9.00857,
6.02917
],
[
9.13027,
5.68901,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3991"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001734149472436219782541 | 10017341494724362197825410451495065918717367937439235710980074018695076114640820698500126527302477168462685414161089962489897180956645017559728868924327475 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.022414 | [
[
-1.873911,
0.166837,
2.986997
],
[
-2.706263,
-2.574046,
-1.671798
],
[
3.619837,
-0.146327,
-0.980667
],
[
0.693021,
2.791647,
-0.373733
],
[
1.877919,
2.921132,
-0.277994
],
[
-0.770442,
-0.918658,
3.014873
],
[
... | [] | null | null | null | null | null | null | 8.310272 | 3.166444 | null | CO_6215246103134620697631507 | 6215246103134620697631507042976642549615735787092506194104280107618246234690249288153764455361511292447355389484468290972391275893035035565117257634832770 | 2481148561912787599508478541626620348768071028709796803965841922608221952691532418342405975004794125562537316634503157299398249264830103335829724375537903 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94549,
2.6922,
9.38348
],
[
0.60232,
7.56572,
1.12084
],
[
4.16437,
3.93303,
2.76484
],
[
5.01041,
5.46032,
0.11649
],
[
0.23892,
8.9083,
9.01089
],
[
0.22921,
8.73115,
5.87521
],
[
9.22576,
5.36362,
-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_1817"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002017636087029529234271 | 10020176360870295292342715746221797310114178630689684473384163496680518696978888526562926719440252674173049388646388034546660515232561671658626898583815048 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.224131 | [
[
-4.195366,
-1.111462,
-3.025906
],
[
-0.181158,
1.575454,
-3.199172
],
[
-0.899978,
1.699574,
-0.631468
],
[
0.670038,
-3.22027,
2.505459
],
[
0.012855,
-0.611045,
3.731416
],
[
1.050302,
1.310518,
0.19025
],
[
-2.... | [] | null | null | null | null | null | null | 7.298391 | 2.859907 | null | CO_1118615888351881925299995 | 11186158883518819252999955246847749169988691018880141813315802991702896774059169474724986813284031700509308389519229957412822537060305849436934764069438817 | 3226289563081459423816451756750088824888255402526087631753988649070050628921490922554899903830471812606650875074544999238681510161857719411984553078956334 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33845,
2.67475,
9.16853
],
[
1.23145,
7.42398,
0.32635
],
[
4.53096,
3.87503,
2.50818
],
[
5.36446,
5.42939,
-0.06989
],
[
0.45632,
9.20235,
8.02511
],
[
0.32344,
8.90641,
5.06311
],
[
9.0752,
4.94217,
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_6778"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002285848151014795587079 | 10022858481510147955870796685739195506575600742552254185814422508543490711105548784360734181760920987264608617560682058520434501501407313757726223618414868 | 2025-04-16T18:27:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -452.595533 | [
[
-2.381194,
4.232936,
3.683447
],
[
0.656572,
1.446599,
-0.463215
],
[
2.233842,
-2.844354,
-1.1268
],
[
-0.136819,
-0.766907,
-1.496225
],
[
2.233044,
-0.858245,
-4.07909
],
[
-2.055472,
0.255161,
-3.442334
],
[
-4... | [] | null | null | null | null | null | null | 11.140503 | 3.359001 | null | CO_1250292792731665892636206 | 12502927927316658926362066879922624672888218231928421089721197560729853015303028746283828870131614651374828342716454938234383315290574714087427218141723804 | 13125132371941251724080804862984797710933264757882108092360450769176843562092587862662716075164629673766806636016256535279325477330942635631269308234190567 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54278,
3.25445,
9.09451
],
[
0.99802,
8.10742,
0.67077
],
[
4.29569,
4.25309,
2.63295
],
[
5.31316,
5.9366,
0.13887
],
[
0.04852,
-0.18954,
9.09436
],
[
0.25333,
9.32441,
5.83533
],
[
9.04982,
5.74408,
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_6142"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002360091120834655807968 | 10023600911208346558079688702803640715909522304352585353916137485989197779691911801936184318080023211444697348040991689820753865817726293482676090531020260 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.509022 | [
[
-0.892452,
-0.840584,
1.258229
],
[
-2.861931,
-1.205055,
1.342836
],
[
-2.678016,
-0.660224,
-1.754437
],
[
2.542147,
-2.591085,
5.223932
],
[
-1.755561,
-1.930103,
-3.176335
],
[
2.584002,
-0.186448,
-1.8067
],
[
... | [] | null | null | null | null | null | null | 7.994807 | 3.057861 | null | CO_5624744087981284993689550 | 5624744087981284993689550208316007813765969616779008636172607143037853075402441818571114167946491958384184483187841117600434197739268498206510811855241378 | 3207175332365324416616445021533212763453569036018491989044272988634297715203528645954042273634249095223473689643090168465982012005893998796949372047916377 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44334,
2.95235,
-0.01171
],
[
1.0968,
7.0134,
1.08763
],
[
4.01656,
3.77987,
3.00757
],
[
4.90508,
5.21922,
0.47009
],
[
0.12103,
8.75874,
9.25206
],
[
0.30137,
8.41458,
6.40016
],
[
9.2261,
5.13864,
-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_8385"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000035739282113411874313 | 10000357392821134118743136845260981883135287726830643419500851863092236073875169391190475898501342166508571333219402573228600682767502772412067670732572315 | 2025-04-16T18:44:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.374365 | [
[
2.115013,
0.407206,
2.635435
],
[
0.338932,
3.519457,
1.296881
],
[
-2.433106,
4.326422,
-0.574012
],
[
1.532191,
-0.854878,
-0.660537
],
[
-1.907695,
-2.517309,
-1.248992
],
[
-1.62175,
-1.464746,
-1.850381
],
[
-... | [] | null | null | null | null | null | null | 6.428875 | 2.871928 | null | CO_6266244152520007830510682 | 6266244152520007830510682621072380940564561037457097932598011033223029308310255566593894566367936342906849355617381610918937125644414427982131555048298858 | 10975131363343692998221665107462621549559762157573913121467520016896451432902259809514648984293726222522759896068895426403760752534240231137500440606539601 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77918,
2.83343,
9.19028
],
[
0.53578,
7.70468,
0.53022
],
[
4.16906,
4.11777,
2.83543
],
[
4.94773,
5.54434,
0.13969
],
[
-0.1541,
-0.05605,
9.09136
],
[
-0.04036,
9.20593,
5.73933
],
[
8.80292,
5.05481,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_899"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000237586814472734328807 | 10002375868144727343288072196914942350733354378457600580415743994683080344220161125213921490265602516134847506985352897087052707925501069490198586380653894 | 2025-04-16T16:29:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.566 | [
[
0.981304,
0.673152,
1.211658
],
[
0.235466,
-0.345266,
3.80267
],
[
-2.915546,
-1.093609,
3.470277
],
[
2.831802,
-0.82203,
-2.000525
],
[
3.625261,
1.092397,
-4.526528
],
[
-5.082045,
1.367745,
-2.071808
],
[
-1.0... | [] | null | null | null | null | null | null | 5.901297 | 2.868746 | null | CO_5744572205182760339601822 | 5744572205182760339601822577254716085411812683461360164755467581364658631062173729965541974657166035123124634240691875582899026713977282208701096284088587 | 3340698053213917519157185745287049898195492869461401341270907377942557068721962542259317724118752003088204158205503110217600570667735831572880697832748162 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2288,
3.27653,
-0.36435
],
[
0.51317,
7.53235,
0.9048
],
[
4.19281,
3.89041,
2.82276
],
[
4.79955,
5.45759,
0.28031
],
[
9.50535,
9.13851,
8.61687
],
[
0.30581,
8.57084,
6.02509
],
[
8.49352,
5.0825,
9.14... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5209"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000176593771062903716676 | 10001765937710629037166769901632137982158285804588520169260184268902505824858579053315638008329239266912198973892199596683987559123440297082759112991743785 | 2025-04-16T15:45:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.316207 | [
[
0.552486,
1.650797,
-3.040025
],
[
-0.41155,
1.116326,
-3.180433
],
[
-0.209367,
-1.890453,
-0.559437
],
[
2.972305,
-2.155737,
4.805092
],
[
-0.150885,
2.060622,
-1.153241
],
[
1.374845,
0.392058,
1.315985
],
[
0.... | [] | null | null | null | null | null | null | 6.219731 | 2.982171 | null | CO_8229382950487047713102377 | 8229382950487047713102377804004597565125272700734235868504098437661633316170255833806053726263222110801656450515002990035391093032098393856775493223884137 | 6104386488128403698381132680800116411728977508780829862322146767037453108957995532054790271050807422610865383276778811290836484003227252755116419165379440 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00174,
2.86911,
9.06258
],
[
1.20538,
7.65562,
0.20123
],
[
4.4889,
4.59658,
2.4863
],
[
5.15954,
5.79467,
-0.42856
],
[
0.48367,
-0.16463,
8.72827
],
[
0.40381,
8.96573,
5.27088
],
[
8.89253,
5.10595,
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_2630"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000125874383259161679397 | 10001258743832591616793972255721395383408555456461990209147193039514492294379287475157977634377865321680427992394363916105091901614149094354366080813349781 | 2025-04-16T17:29:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.707856 | [
[
-2.361756,
-2.136575,
2.011056
],
[
0.503502,
1.183648,
0.510876
],
[
1.844801,
-5.746034,
5.169024
],
[
-1.035504,
0.937005,
-2.336072
],
[
0.429876,
1.491684,
-0.782786
],
[
0.755563,
5.669778,
5.555219
],
[
0.23... | [] | null | null | null | null | null | null | 9.982981 | 3.101832 | null | CO_7557221536219644336557184 | 7557221536219644336557184004583985640401493831664980400299014458502074576617001321857887115640366772842118316398143357459959858456702278796307230142317582 | 506933433338589418649198017223936847458766774876845634861494707604442609854032675401055662609848325407887464323208886370033306101563406013069796259647581 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12343,
2.72352,
9.36355
],
[
1.04394,
7.47763,
0.41569
],
[
4.36954,
3.97148,
2.55008
],
[
5.18825,
5.66165,
0.17456
],
[
0.33228,
9.23829,
8.28098
],
[
9.65622,
8.69081,
5.12263
],
[
8.78708,
5.00007,
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_2725"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000330227647082489013188 | 10003302276470824890131889607941674272032577237968974268169794876673220226650432103108188446364714974468228801799464950777953606957734431238727455435967418 | 2025-04-16T18:06:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.129966 | [
[
0.530942,
-3.986562,
0.617337
],
[
0.06007,
3.000925,
1.213601
],
[
1.907568,
-2.137175,
0.445002
],
[
-0.423941,
0.729549,
-1.002013
],
[
-2.537083,
1.693397,
-0.999196
],
[
-0.441545,
1.006,
2.871054
],
[
0.47716... | [] | null | null | null | null | null | null | 6.775136 | 2.375423 | null | CO_6007156223236724943050951 | 6007156223236724943050951537677584840934954678458261879588248765671805264581724263714113180872805387416555133198781045529687790744240172458900391372149366 | 7225063821285410181564050149275129558025970995687115482181125878671162797024222064381195028069361601962706694524359573358565895857636011160394660709496298 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.6376,
3.61754,
-0.34323
],
[
-0.05881,
7.43901,
1.1462
],
[
3.71279,
4.05784,
2.86601
],
[
4.39842,
5.77142,
0.2846
],
[
-0.30808,
-0.51661,
9.55853
],
[
-0.061,
8.78276,
6.06881
],
[
8.71486,
5.47639,
-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_499"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000331809384225566033696 | 10003318093842255660336969120372127633684689441164572485544779705514691917688533737844072173901324187275760758662219675482076271295095917530004541226611417 | 2025-04-16T16:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.905604 | [
[
-0.39417,
1.163173,
0.37204
],
[
0.267545,
4.406136,
0.344221
],
[
-1.725295,
0.193492,
3.181556
],
[
3.965797,
1.147283,
0.798334
],
[
-0.287215,
0.536537,
1.773656
],
[
-3.208199,
-3.618804,
0.833093
],
[
-4.2615... | [] | null | null | null | null | null | null | 9.166053 | 3.106124 | null | CO_2586600427818225101443888 | 2586600427818225101443888884499682216149020782881418264618557590310411559888073661240988904358879801432630454764107635025999421160069071877965405696768686 | 2147547560184044953060928358959701846283058493268169325595290278502674707503790044434037115276729161511387854425850820147407008434304166723092153046525007 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8667,
3.1634,
-0.24311
],
[
0.10408,
7.39823,
1.26906
],
[
3.96473,
3.95683,
2.82751
],
[
4.31867,
5.13947,
0.05291
],
[
9.43883,
-0.53936,
9.45337
],
[
0.15359,
9.35671,
6.37086
],
[
8.64606,
5.38099,
-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_3520"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000482964969810330047598 | 1000482964969810330047598013918715454384974227194323805941953784129295327579315142714956109579525327008785328527348919305480337799998597440414545042956703 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.144741 | [
[
1.606011,
-1.008198,
-1.195294
],
[
0.199678,
-0.331645,
-0.001387
],
[
-3.667229,
-0.647951,
1.157497
],
[
1.738594,
-0.970685,
-2.488001
],
[
0.949452,
-1.254987,
0.722786
],
[
1.788495,
3.562007,
-2.777924
],
[
... | [] | null | null | null | null | null | null | 6.201387 | 2.406938 | null | CO_9710343931063432443810382 | 9710343931063432443810382555850326363114836177815110451721101978073179678057375456637802727767099401130266310945856204479861473719262360845954796027228838 | 1210829593776509302422082962228889169229040256367582210456935176827871917803053380808218176140543281693515832981987326488667245011771938385251390865703057 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47406,
2.76701,
8.89435
],
[
1.49557,
7.61076,
0.03709
],
[
4.88415,
4.02357,
2.2608
],
[
5.79364,
5.67744,
-0.04974
],
[
0.56463,
-0.24977,
8.62703
],
[
0.57735,
8.70961,
5.33385
],
[
9.57966,
4.83464,
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_718"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000442074801899115999254 | 10004420748018991159992543272485859761695004359589495889366323416027171038686209407484656786502759641891739921564474054384146987213962012471306107774947309 | 2025-04-16T16:47:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.509986 | [
[
6.313048,
-0.368173,
-2.279891
],
[
1.008098,
1.420508,
-0.749034
],
[
-0.420557,
0.391715,
1.050374
],
[
0.974172,
-1.756732,
3.315492
],
[
-3.211999,
0.037866,
2.097121
],
[
-1.400669,
-4.002459,
2.909657
],
[
0.... | [] | null | null | null | null | null | null | 6.722204 | 2.999375 | null | CO_4648934309251058544740897 | 4648934309251058544740897979522552885198723406537962644736409653205086629105539788387626849042630228012285315243867546234576688561435075380761360116200666 | 13138845966746807607001622358515941227179022182201335324617956986614227730767282784275376953751038093092526432571245206230313620605494606598411797819695669 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83186,
3.36054,
-0.37484
],
[
0.17661,
7.63919,
0.63754
],
[
3.85613,
4.21391,
2.70886
],
[
4.65174,
5.55068,
0.05214
],
[
-0.24756,
-0.17109,
9.24132
],
[
0.12873,
8.83828,
6.01183
],
[
8.2579,
5.11063,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6026"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000621780920892659152115 | 10006217809208926591521156136930127813137216109739913005718551715001857127666347552700107846456040074434920445427437139536865699604022262089408502234076202 | 2025-04-16T19:05:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.257033 | [
[
-0.508618,
-3.067519,
-2.867792
],
[
3.059315,
-1.50785,
-1.178985
],
[
4.871098,
-1.697385,
-0.857922
],
[
0.685181,
-1.138537,
-1.7015
],
[
4.219186,
0.883704,
2.794563
],
[
-5.014535,
1.416298,
-3.879404
],
[
-3... | [] | null | null | null | null | null | null | 6.496248 | 2.804357 | null | CO_1281479585770527684489081 | 12814795857705276844890810455793078095935110571633901719548410348332914828292898772590699815741537806385192827454648607071124919939627595027839347209238764 | 8834791729840902045763965728213037522716267877362983308119814174573107064787439215981567075793728215467607987526746573121408088069049310389568020646802834 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02044,
3.33793,
-0.11638
],
[
0.46941,
7.77437,
1.16977
],
[
3.83529,
3.99939,
2.92384
],
[
4.90311,
5.50074,
0.53434
],
[
-0.12309,
-0.18385,
9.73784
],
[
-0.06104,
9.20397,
6.38081
],
[
8.85128,
5.72651,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7184"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000738111129471303706040 | 10007381111294713037060400987468413873876855469794550547088024118124818779783010639371662748957518041551237231443473823485989201649075553563510453132982581 | 2025-04-16T16:01:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.736895 | [
[
0.721294,
8.097702,
-3.602758
],
[
0.992127,
4.959386,
-2.1263
],
[
-2.664859,
0.791665,
-5.742422
],
[
1.8075,
-3.992057,
0.279372
],
[
-4.114678,
-1.12004,
-0.953478
],
[
-4.519696,
2.1315,
3.260753
],
[
-2.51861... | [] | null | null | null | null | null | null | 8.892295 | 3.444142 | null | CO_1716552315614891918504495 | 1716552315614891918504495849279567218166071203521797639228775642240514177591267779958702411251406986607848130201124573571778967839325999499919215105178082 | 1403744673384975259481190423424442546994058114372065239247869785492749841676096079888180919879813169480392562993665640381321569017432373698769962041887334 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.53698,
2.65971,
9.12007
],
[
0.61825,
7.75474,
0.15251
],
[
4.1194,
4.19708,
2.76749
],
[
4.73098,
5.75893,
-0.14722
],
[
0.11665,
-0.26967,
8.54118
],
[
0.32059,
8.97496,
5.28201
],
[
8.55565,
4.96621,
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_9239"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000754828779016405583615 | 10007548287790164055836155143574182154165578927355470068845148397404859269684133939898665989741202680040078453975562646173825819323034061146831258339670510 | 2025-04-16T16:51:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.817201 | [
[
0.00325,
-1.204053,
-0.986293
],
[
0.039224,
-1.173462,
0.917647
],
[
-1.685053,
1.709222,
-4.771394
],
[
0.014975,
0.339142,
1.201231
],
[
1.078743,
-1.567441,
-3.211414
],
[
-4.637768,
-0.59164,
-4.257942
],
[
2.... | [] | null | null | null | null | null | null | 8.714829 | 2.896522 | null | CO_5350781686354210877399911 | 5350781686354210877399911762755547238968102184975958401008575116776745992723653641142913935969653622681181530392970117596574972572273263619516774624610173 | 6493770248807017394621662868976975471276177701372975812564023315770370642299746099391376165781569699048266063228274349330586196417374326717259736362210385 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98059,
3.05729,
-0.27893
],
[
0.31331,
7.28282,
1.14956
],
[
3.96345,
3.91627,
2.93141
],
[
4.85713,
5.42982,
0.30868
],
[
9.30527,
8.9357,
8.87242
],
[
-0.11485,
8.87361,
6.4017
],
[
8.66882,
5.18263,
-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_4667"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000891856413212737624477 | 10008918564132127376244772418324753108765677974767741992638556012138027839160921527290927616915740994265738331059855026430302645318504800437726306763159517 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.781239 | [
[
1.981802,
-1.941874,
-2.394574
],
[
-0.61687,
0.989447,
2.287569
],
[
2.160279,
2.335315,
1.252788
],
[
-3.926126,
-0.379415,
1.499235
],
[
-2.645814,
0.709963,
-1.188325
],
[
0.965117,
0.81734,
1.81975
],
[
-1.335... | [] | null | null | null | null | null | null | 10.845196 | 2.76275 | null | CO_1251818577692433580817165 | 12518185776924335808171654067870132790203525980635622268252347103227977446840224690068037272754307304978339467486575251388404119852955274337528562133185105 | 3488714096623561814460575531449189280332891667097423493445708410071937293473061549582273381690511885806874968413395567192311695503341253936860136780905868 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38178,
3.26623,
9.34952
],
[
1.06373,
7.93569,
0.14621
],
[
4.51174,
4.08335,
2.42285
],
[
5.56944,
5.88717,
0.02188
],
[
0.61993,
-0.33387,
8.40129
],
[
0.02593,
8.91724,
5.03525
],
[
8.99152,
5.52444,
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_85"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000804294626878719692939 | 10008042946268787196929397266245351103925175554308114303255542054131994749397304288700744535045866213597780518854723260360560634155122135881075757392686989 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.430761 | [
[
-1.00168,
0.202868,
-0.520526
],
[
-0.337084,
-4.69451,
2.800326
],
[
1.283814,
-2.6833,
2.976504
],
[
4.786897,
-0.681673,
0.84583
],
[
2.060301,
2.027208,
-0.784354
],
[
2.292892,
-0.217843,
-0.578723
],
[
-0.330... | [] | null | null | null | null | null | null | 6.956803 | 3.103571 | null | CO_6416487471586728200620476 | 6416487471586728200620476234110430506446078850560531858706361303637057843879921368197110656989684933379668255471747893383061073002245164988061076607350131 | 11642134110547727584396599955844744550971162989141358868074373373354787938549533280101670796630162695350705112456570097684320458705265409788314193785628449 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92321,
3.00584,
9.25022
],
[
0.9482,
7.97833,
0.45264
],
[
4.44211,
4.2097,
2.61585
],
[
5.2018,
5.85207,
0.13354
],
[
0.19707,
-0.12695,
9.0735
],
[
0.19203,
8.89551,
5.70793
],
[
8.75775,
5.24093,
8.811... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3919"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000824660584531868044291 | 10008246605845318680442911823381855149827437947321843174532733780643215052026623022790425651967712530794167580105725556964587107953188807165572481629636625 | 2025-04-16T15:44:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.581748 | [
[
-2.811134,
-2.730684,
-3.158043
],
[
1.867459,
-0.102954,
2.150282
],
[
-0.38595,
-0.920292,
0.580682
],
[
1.96464,
-2.201683,
-1.140451
],
[
2.056318,
3.972371,
-2.96905
],
[
-0.04903,
-1.852485,
3.700128
],
[
2.8... | [] | null | null | null | null | null | null | 6.012823 | 3.001933 | null | CO_4412378487828267503216521 | 4412378487828267503216521080156783325904783927609392482578642586463988143959184300688810909014903372726344700188312489685379610654334493294556188735587930 | 2836875322781314603912462158127512283842522163868290703170164760122798143457453455904320026685703073984970273512514220390984412579066177701590942280584605 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5108,
2.84527,
9.3008
],
[
1.00233,
7.62428,
0.21163
],
[
4.39173,
3.73695,
2.50506
],
[
5.41064,
5.36034,
-0.05173
],
[
-0.0512,
9.07653,
8.19867
],
[
0.18927,
8.49603,
5.17734
],
[
9.0428,
5.02787,
8.57... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6280"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1000955997092051407752319 | 10009559970920514077523199506550477707865202923794994613456092897810956616618202786425462815215198589077181258187342693242511761802739472305232993912990446 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.410069 | [
[
-1.112659,
1.499222,
3.17831
],
[
4.470114,
0.38025,
-0.660175
],
[
0.083585,
-1.034174,
2.451252
],
[
-1.818297,
3.985331,
-1.423412
],
[
-1.186684,
2.603499,
-0.47065
],
[
-0.058079,
0.484183,
-0.132638
],
[
1.62... | [] | null | null | null | null | null | null | 5.812048 | 2.891463 | null | CO_6720492351800137705864032 | 6720492351800137705864032257336027257619576526406503868131688723515854485058380889445745487728066009687923661473595684376484219902616034520232846674009894 | 510301206415222387511064437456348358659623700454790793979664407869630880582012389047048878411022155072817556442395846709156234593683790968792185347928512 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03829,
2.49584,
9.13543
],
[
0.5844,
7.46619,
0.48556
],
[
4.17153,
3.73435,
2.5561
],
[
5.12798,
5.22391,
0.02019
],
[
0.10523,
9.18062,
8.32178
],
[
9.65982,
8.79624,
5.05098
],
[
8.79961,
4.72841,
9.05... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8509"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001052704296151910916605 | 10010527042961519109166058189928386095879688763967366729206050692449380356054131609938771557357447309633978350482341147730607952193851280752396924843831655 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.829973 | [
[
-0.27326,
2.716998,
1.992071
],
[
-0.445596,
3.27813,
0.986373
],
[
1.444247,
-0.974065,
-2.590097
],
[
-2.065387,
0.76691,
1.346231
],
[
0.975419,
-2.165335,
-0.687994
],
[
1.679882,
-1.563047,
2.838387
],
[
-0.06... | [] | null | null | null | null | null | null | 6.762432 | 2.789598 | null | CO_5013419875289362482187661 | 5013419875289362482187661985362166512509541447046507799061439797335546620528904378491858258569754977489843969076991801759594441930656601840006268332717063 | 9501292865287375952834550029139739630923604894486167479240039155956326651460568882869559555907527458690959763724743823685791245285699300710258595919474542 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38216,
3.41487,
9.25421
],
[
0.89116,
8.13547,
0.40155
],
[
4.23323,
4.42798,
2.48604
],
[
5.52544,
6.16218,
0.0206
],
[
0.04351,
0.36542,
8.80574
],
[
0.37886,
9.30118,
5.30422
],
[
9.11974,
5.64745,
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_8623"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001135829777836284745783 | 10011358297778362847457832457400574701244399202354068166962364662187242537162228600230015595129381487766924171826605393700818904134333428098234526424211788 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.596693 | [
[
-2.442024,
0.605984,
2.525682
],
[
-1.226593,
-1.290112,
-0.332559
],
[
3.196833,
-1.609549,
-4.255736
],
[
2.43223,
-5.798035,
4.101008
],
[
-1.834859,
1.96252,
-1.023929
],
[
0.158821,
-0.728439,
3.52168
],
[
-0.... | [] | null | null | null | null | null | null | 7.506745 | 2.759249 | null | CO_1476594341078822612966344 | 1476594341078822612966344447826401539479350228737369334174176493107856805849314555272359565245221494995660739868231131691911000430958329461681060954849684 | 3069701273105329227995514742328612302222937186690167346554287331215226858923051197133234379339870644007934659159291605526854312365743758084018961436280958 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55001,
3.51287,
-0.28565
],
[
1.04687,
7.78557,
0.61703
],
[
4.08202,
3.96098,
2.71744
],
[
5.13543,
5.63947,
0.21838
],
[
0.39173,
-0.44831,
8.99964
],
[
0.08712,
8.77585,
5.54154
],
[
8.94205,
5.30154,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_599"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001153514055767400524613 | 10011535140557674005246130962327793362919998221882348599151175843607625006997219189327345234084813707356220666150687598481290490980475825126231254578226432 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.448943 | [
[
3.900164,
-3.086094,
-0.316266
],
[
0.393935,
-2.072381,
0.250896
],
[
-0.770455,
-3.156211,
1.057721
],
[
-0.744815,
-1.567808,
4.044253
],
[
4.728373,
-4.763477,
0.126615
],
[
-4.340448,
0.911053,
-1.919648
],
[
... | [] | null | null | null | null | null | null | 7.001455 | 2.798692 | null | CO_9152507107078316454353816 | 9152507107078316454353816198295163655369932834772823409319287751644955909987456049372400010327277796500743623551958393364553567923019697946906785824478379 | 10859361988647070883020644735978297203799898605067001508237462370201941301171342004074830407081839698711721965307287458083544405448779872600003208782218685 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.766,
3.10708,
-0.24317
],
[
0.09013,
7.51529,
1.37827
],
[
3.78719,
4.13323,
2.80161
],
[
4.81357,
5.45344,
0.05167
],
[
9.53331,
-0.42928,
9.34412
],
[
-0.0834,
9.08906,
6.35679
],
[
8.45923,
5.30894,
-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_3569"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1001318926663516942640952 | 10013189266635169426409528967350590088672352060522008928846473228610106285410310483628060470162866432462471411873966077207039863701569638189760896903995129 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.388085 | [
[
0.95225,
-2.952056,
1.424141
],
[
2.818214,
1.639529,
1.106986
],
[
1.690941,
0.94345,
0.404012
],
[
0.15888,
1.921307,
-1.458074
],
[
-4.226627,
1.596652,
-0.748318
],
[
-2.330391,
-4.883612,
2.975055
],
[
2.41285... | [] | null | null | null | null | null | null | 7.216494 | 3.057629 | null | CO_1011276696857631450462891 | 10112766968576314504628916273079044071540631465820523598000638954362190976598778294583468866195793703292263607265483610421216677523554072829701857255044610 | 353416160997630312580979757359332396600906190043418717071638685188769104445698870019551098123836960214364106505504665714281277528976046601346279686950042 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.701,
2.42234,
9.47685
],
[
0.64569,
7.11022,
1.04698
],
[
3.89177,
3.73866,
2.72573
],
[
5.02356,
5.02851,
0.19063
],
[
0.08019,
8.95538,
9.11169
],
[
-0.00717,
9.16693,
6.08084
],
[
8.89397,
5.22731,
-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_8995"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002421233161940560900851 | 10024212331619405609008510579428716204915440748380870039141635187126669690999888820461712183127219731128253728205158639274110203539596994148075300845870255 | 2025-04-16T18:03:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.875507 | [
[
-0.365192,
-0.86903,
-3.026077
],
[
-0.117577,
-0.759574,
-1.544985
],
[
-2.537594,
0.581124,
2.554486
],
[
-1.999493,
-1.770166,
-0.599764
],
[
-2.186668,
-1.264174,
1.732422
],
[
0.283395,
-0.871143,
-2.228772
],
[
... | [] | null | null | null | null | null | null | 6.607689 | 2.858562 | null | CO_7181439886681975027415157 | 7181439886681975027415157130072603461659125918398038287839121396591908377779738263735458409960023046488281135327430511217708537024245355719011498992722061 | 10935927724312247360901956083451723996467195344089357587573454184935171639418871579110780848347246086697453636542596045222335427015561300633794975486538922 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32408,
2.905,
8.91984
],
[
1.2555,
7.87296,
0.36239
],
[
4.58908,
3.99611,
2.49199
],
[
5.55812,
5.52495,
-0.02204
],
[
0.9205,
-0.24165,
8.4267
],
[
0.07006,
8.90967,
5.3869
],
[
9.29158,
5.30285,
8.4583... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1311"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002518066961063230904440 | 10025180669610632309044401155920828214410935045994718327587561036259656325332388889363171963324285761166665180763370099019180012171634276174251627659514084 | 2025-04-16T16:07:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.923252 | [
[
-1.465019,
-0.761375,
-0.429572
],
[
1.752475,
-1.984238,
-0.720249
],
[
-0.115468,
-0.547309,
0.66476
],
[
0.439152,
3.277293,
2.597569
],
[
1.119493,
0.051515,
0.234786
],
[
-1.145414,
2.549934,
-1.76505
],
[
2.9... | [] | null | null | null | null | null | null | 6.562039 | 2.849488 | null | CO_1322731079425118892976368 | 13227310794251188929763685526096587158132863376600477417484371149634571183841470518724666381888217576131302307934826278620445582507695430173268049792870907 | 3110353026949741568153578153328303553687554774686599086480896967855334820495995554506358203286405794012596373279884631219617625970764700905263709192035171 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02046,
3.18732,
-0.09813
],
[
0.0859,
7.55393,
1.52771
],
[
3.83963,
3.91602,
2.80106
],
[
4.7059,
5.24117,
0.22638
],
[
9.13203,
9.04696,
8.90523
],
[
-0.31474,
8.92946,
6.40211
],
[
8.49019,
5.5487,
-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_2922"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002663943681157190771055 | 10026639436811571907710553371948065005934216417911594527922201498183262363324726472039030155375836611014619769377326675519538478146477000173268294985074188 | 2025-04-16T17:39:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.199803 | [
[
-0.422105,
1.824354,
-0.723904
],
[
2.96853,
-2.436765,
4.015022
],
[
1.089413,
-0.344198,
1.346961
],
[
0.358234,
1.425931,
1.457568
],
[
1.459456,
-2.162381,
2.239058
],
[
0.639717,
-6.373519,
-0.528363
],
[
-2.1... | [] | null | null | null | null | null | null | 8.469884 | 3.477724 | null | CO_9503210602804883971386588 | 9503210602804883971386588394473559023513864055575384670988239206486491694295521115198848993358274510379862881206944719106729308499950982358610825590412717 | 5021493796187661901022948460335103902241779949803214755910561497258097949852004807715083575313732673141036237873344066355566532461545132916439267737629256 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.41127,
3.76534,
-0.29924
],
[
0.85816,
8.064,
0.61543
],
[
4.05795,
4.37659,
2.82774
],
[
4.87123,
5.80916,
0.0904
],
[
0.64392,
-0.14761,
8.93704
],
[
0.29492,
9.08884,
5.55047
],
[
8.7392,
5.50599,
9.01... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8747"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002642545460204174780439 | 10026425454602041747804393070329840129798464578173870161315151045384291641250445494659197790393114524712366735570692661446817954212623608477004373582501202 | 2025-04-16T18:18:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.431135 | [
[
0.388966,
-1.740871,
-2.246843
],
[
2.091531,
2.266024,
-1.092339
],
[
-1.852527,
-0.078629,
3.657
],
[
0.800272,
2.28727,
-2.848525
],
[
0.367154,
-1.248121,
1.154318
],
[
-0.167513,
3.320983,
1.977021
],
[
-0.320... | [] | null | null | null | null | null | null | 7.276036 | 2.959746 | null | CO_3344856827717152449639609 | 3344856827717152449639609456668867209760545931068255057934155504250800497031192447166908182605794451333798260373335071201534240512872416557845278359186198 | 11774479449600167219520071538886509522013766248558421713419439141424688290036318325582378805231630778270783180971426395304833075887611164782935372175714090 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08451,
2.86577,
9.12028
],
[
1.25774,
7.60611,
0.06178
],
[
4.44126,
4.11834,
2.59447
],
[
5.1436,
5.44928,
-0.02684
],
[
0.61539,
9.1989,
7.82628
],
[
0.33824,
8.62294,
5.17062
],
[
8.95581,
5.02542,
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_3769"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1002913112816532296031868 | 10029131128165322960318684607350412983000115691525027364288967932902738647449132037710716179776065262975995327450023671342173871961748305446226099692171679 | 2025-04-16T18:26:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.709386 | [
[
0.215306,
2.257055,
-2.616416
],
[
2.640061,
3.637061,
-0.567211
],
[
1.456162,
1.575925,
-1.636671
],
[
0.165373,
-2.491665,
1.692016
],
[
-5.245649,
-0.864961,
-1.185197
],
[
0.268909,
2.991013,
1.78359
],
[
-0.1... | [] | null | null | null | null | null | null | 6.45392 | 2.46651 | null | CO_1781900047472931729908928 | 1781900047472931729908928647616410391059493877742654034190264690763244652483141749285969524390170940517737191998451075992479309675255326223394869230692922 | 2978189515481262656517218349480584203117396142725765794198059401365590928119032109203404719070172529704409926786163126751058821226988543776038219784375554 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14294,
3.15583,
-0.23592
],
[
0.466,
7.29911,
1.16932
],
[
4.11848,
3.92101,
2.82011
],
[
4.85541,
5.4738,
0.16481
],
[
0.28644,
9.08605,
9.02191
],
[
-0.08082,
8.42774,
6.07252
],
[
8.53589,
4.95427,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4198"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003054084065144230827004 | 10030540840651442308270048084055961288541150076025434826893398248907333907072543434336079532067915943842285157369490119878412323398220464352036118896139708 | 2025-04-16T20:15:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.909879 | [
[
1.92198,
-3.621903,
-0.949529
],
[
1.952059,
1.657045,
0.508911
],
[
1.45771,
1.095632,
-1.165703
],
[
0.064946,
0.71431,
0.998471
],
[
-1.557172,
0.016654,
-3.409118
],
[
2.059558,
-2.962773,
0.384326
],
[
2.09856... | [] | null | null | null | null | null | null | 6.159689 | 2.847268 | null | CO_1011172786642298070006688 | 1011172786642298070006688914213486069142975376710473170159651784020720273061643819362013090891224024091862781867647120311696141578446327743168197852774307 | 9861564731258799456551081767794342596661591475050156969445952585525301613990731471768663433061486598829522503705521792052253366423912206252821276644969819 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64632,
3.21915,
9.42978
],
[
0.92695,
7.56074,
0.80171
],
[
4.05761,
4.37367,
2.69785
],
[
4.91798,
6.01654,
0.15063
],
[
0.2357,
-0.48346,
9.2165
],
[
-0.3078,
9.09572,
5.72837
],
[
8.65122,
5.12195,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5157"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003183174185038415986696 | 100318317418503841598669639495171961996561880900256643640597894861768555770959528044862248436811090070247407742235389043374311566275739183402328126860940 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.280969 | [
[
-1.088672,
-2.815586,
3.560776
],
[
-1.591228,
-1.191828,
-1.518901
],
[
-2.247197,
-1.244083,
-4.513675
],
[
-4.126509,
5.137912,
3.19415
],
[
2.457312,
-1.132228,
4.76422
],
[
-0.48777,
-0.776786,
-1.120413
],
[
... | [] | null | null | null | null | null | null | 7.323169 | 3.194358 | null | CO_8989635963790607403133057 | 8989635963790607403133057867866643013886086258398563788428485631144316374947702223479821373190704585972016293673382509562103929769685136511725971459714960 | 11621087412576676818375727703511385731411747413742291096381017578193802803494893323482675188850441029395720169712058828976184885779192052800458960741349574 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90006,
2.75578,
9.42145
],
[
0.95298,
7.60889,
0.84315
],
[
4.5045,
3.85116,
2.87643
],
[
5.25682,
5.18425,
0.11507
],
[
0.24605,
-0.30854,
8.92408
],
[
-0.13909,
8.91024,
5.85976
],
[
9.33906,
5.34709,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2746"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003191479949197833503064 | 10031914799491978335030649149112713839607425903071092656252119602147495844089982022945668166127181777861498706002822019911259203245038147402275863204553961 | 2025-04-16T16:21:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.713127 | [
[
1.276108,
1.987756,
-1.985055
],
[
-0.460789,
0.826176,
-1.31616
],
[
-0.182123,
2.920071,
2.277875
],
[
-1.951401,
0.326176,
-0.052309
],
[
2.136735,
0.937016,
2.601064
],
[
-5.683102,
0.224189,
1.432221
],
[
-0.0... | [] | null | null | null | null | null | null | 7.665857 | 2.636437 | null | CO_5758964709677518286884572 | 5758964709677518286884572151384735228810558082002341413282891210914766378081444329570802946341351552111018885847820389731983855586421987233796384652295037 | 13276125977699203498104117278181794057814145699959257327478876199234485587517002209964361721794324501300565491956113289596136426455804222020516125523360300 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96707,
3.80189,
-0.32525
],
[
0.73937,
7.93097,
0.8567
],
[
4.14281,
4.36364,
2.72419
],
[
4.84223,
5.84999,
0.08512
],
[
-0.34763,
-0.19121,
9.11036
],
[
-0.13239,
8.64501,
5.83921
],
[
8.74759,
6.19506,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8197"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003239711426082688742425 | 10032397114260826887424255864711190316368998950949596643760559669497234181280681034271695734385821930566827606600486369252063731803651320792116824496846868 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.596998 | [
[
-0.889448,
0.123275,
-0.557193
],
[
-1.313378,
-4.723222,
1.914028
],
[
1.271745,
-1.391804,
1.378924
],
[
5.325,
-0.647176,
0.522285
],
[
2.211235,
2.040573,
-0.44165
],
[
2.216326,
0.91436,
0.304988
],
[
1.310914... | [] | null | null | null | null | null | null | 6.378692 | 3.110308 | null | CO_2041593779255311288860740 | 2041593779255311288860740748093273568293522114144278111904305192102504920160094106288489620510622743449359947886714593360035259579705242058468670693716369 | 10187052430720219739522584960934221972656968422027296804969931902031281953895442882195647533917841812249154635567621074379594026690885860285067344124385170 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9359,
3.01731,
9.2543
],
[
0.95092,
7.97185,
0.47541
],
[
4.46368,
4.19879,
2.64179
],
[
5.181,
5.85346,
0.12324
],
[
0.19288,
-0.12878,
9.05058
],
[
0.1936,
8.88027,
5.70156
],
[
8.74175,
5.24973,
8.8005... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3918"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003267918819849331397681 | 10032679188198493313976812711629018267853469270936501794451905683957284523502908159525822069756397488210430620654391296867177838737777895729494441248785784 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.35266 | [
[
-0.785467,
-0.509245,
-0.857504
],
[
2.194584,
1.243418,
-5.067284
],
[
-0.480446,
-3.66799,
-2.363631
],
[
1.562688,
-3.800175,
4.739673
],
[
-2.940751,
-1.026558,
-0.205833
],
[
0.464445,
1.761059,
2.31185
],
[
2... | [] | null | null | null | null | null | null | 6.938439 | 3.067357 | null | CO_1424692642037880066732108 | 1424692642037880066732108951779390052172816010670954758374142811663825539713933240311836310034201547501245814672110133522862587862530852063707004818281283 | 2368479517755754949199932981915714686716768865521721206565986262615052591782385160484254157972167167370060590334789932863997088970144453776878532154238526 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01126,
2.91787,
-0.19821
],
[
0.36984,
7.35832,
0.97303
],
[
3.91241,
3.80815,
2.85644
],
[
4.61107,
5.18521,
0.10715
],
[
-0.27062,
-0.44226,
9.48359
],
[
-0.06286,
8.58345,
6.17561
],
[
8.43804,
4.45086,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5241"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4902608591662214863319998 | 4902608591662214863319998638976847117352454157628534029129791231033302437104060857245518578573097201805662205008732325517628339375792755451423289228762937 | 2025-04-16T17:45:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.672988 | [
[
3.001319,
0.198422,
-2.579716
],
[
-1.30305,
3.194863,
1.245566
],
[
-1.381641,
0.634904,
-1.617114
],
[
3.891054,
-2.574784,
2.551209
],
[
1.822655,
-7.177132,
-1.351898
],
[
-0.601363,
-0.472354,
-0.497591
],
[
-... | [] | null | null | null | null | null | null | 9.841989 | 3.729965 | null | CO_2877526356256867698370835 | 2877526356256867698370835441468609068641885446978941202745663765078255484557657287527568475432201637844592371111388449748862467105889182736490851795775048 | 6607130064905664646033900282909831198650389998332675709758814805878134948638927960100270893258742877190763653048120613864857644887626035953812751969303466 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94665,
2.41705,
9.27295
],
[
0.59835,
7.38681,
0.48792
],
[
4.2738,
3.74338,
2.58944
],
[
5.1663,
5.25221,
-0.02556
],
[
0.15386,
-0.47026,
8.95981
],
[
9.6296,
8.74844,
5.15606
],
[
8.78788,
4.73925,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8501"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4902503336788481943128496 | 4902503336788481943128496999221630518311906799375649988639268752471451260214378337451149403121335477581546730054901685744437392693097881105121959429354377 | 2025-04-16T17:17:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.785184 | [
[
-1.396952,
4.183709,
-1.930583
],
[
-5.398626,
-2.010753,
-0.250301
],
[
0.105119,
0.042765,
-1.150556
],
[
3.807387,
1.181881,
-5.429246
],
[
0.21651,
2.153336,
-1.92591
],
[
3.834912,
-1.457704,
-2.853201
],
[
-0... | [] | null | null | null | null | null | null | 7.210389 | 3.134931 | null | CO_9361707551810017724447590 | 9361707551810017724447590149352583824891109961066168843745032015990565103106712662080075345283862949842014383127395724488487157692552618204100974884077557 | 13334558567713602419124019751804891713942814518683444682284525150787806448818268972454658705183859179632253376096833844745455979742305047929881012691023859 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14955,
2.83417,
-0.17819
],
[
0.51503,
7.22022,
1.30799
],
[
3.94226,
3.99343,
2.90717
],
[
4.86406,
5.28658,
0.3471
],
[
9.31967,
8.73989,
8.91721
],
[
9.59839,
8.64826,
6.10843
],
[
8.82791,
5.1199,
-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_4682"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4909971813423814013502841 | 4909971813423814013502841452287591762881025418091334241655226015121323377477228502755062522996416652948820975395686073809373216653117423280892086771032007 | 2025-04-16T18:03:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.227404 | [
[
-0.821713,
2.870322,
1.637212
],
[
0.958944,
-4.642533,
0.439574
],
[
2.559424,
0.732551,
0.669837
],
[
0.121829,
1.501071,
0.485462
],
[
1.159344,
2.240962,
1.645464
],
[
-3.542318,
2.581126,
2.100316
],
[
0.04818... | [] | null | null | null | null | null | null | 8.146344 | 2.583029 | null | CO_2975366591147599988947043 | 2975366591147599988947043407958081357519362129254135671406429405048931248086385941639320669791668239864052379333778947089305773167810794829366067021434100 | 12497945441722029583327507848530975065122535077714200632281151388801400207783382408210062318803127525279009040109883990296291963841354314708837362354531279 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.50238,
2.6292,
9.41524
],
[
0.4566,
7.78587,
0.74009
],
[
3.73823,
4.03798,
2.52897
],
[
4.48359,
5.31849,
-0.03499
],
[
9.60194,
-0.5781,
8.98671
],
[
0.06332,
8.75131,
5.97856
],
[
8.30998,
5.051,
9.074... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6012"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4909519987401280472242337 | 4909519987401280472242337523226963584104556316269013637237619899650224366353153564818345219095846080025949672003779354335312010113253925056502146932735336 | 2025-04-16T20:22:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.935654 | [
[
-2.9116,
0.416956,
-0.477084
],
[
-1.540155,
1.335846,
-2.41586
],
[
0.368371,
0.845972,
1.477088
],
[
1.009965,
0.039963,
-0.528191
],
[
1.434756,
-0.889288,
-3.212335
],
[
-6.156345,
3.493734,
-0.064165
],
[
4.16... | [] | null | null | null | null | null | null | 8.940511 | 3.2401 | null | CO_1247002950549466155752894 | 12470029505494661557528944971855901609824302918806113076376454212669545475740492823324872683834067524060101389208403151221029292278556632646892008496203934 | 4638073489256126569199841167410611991787571849650254636097478729844781808221965662557135973859979037808444602170854580747932070128152488465454992779817315 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00715,
3.11764,
-0.09835
],
[
0.4713,
7.06388,
1.18355
],
[
3.71604,
3.98141,
2.99024
],
[
4.45358,
5.4227,
0.27694
],
[
-0.20289,
9.06409,
9.35096
],
[
9.65674,
8.44804,
6.07449
],
[
8.53006,
5.33823,
-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_2878"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4912120175755165349298215 | 4912120175755165349298215072474765984768622534038979667016390896426177401800715906651891593490025648618977462184573414473033426692000552261728013169426427 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.668784 | [
[
0.539835,
2.070687,
-2.999596
],
[
-0.573378,
-1.70527,
-1.221273
],
[
-1.297746,
-1.079135,
2.536904
],
[
-0.614616,
-1.50325,
-0.555781
],
[
-0.041862,
-1.203978,
-0.242208
],
[
-1.276352,
4.715037,
-0.159419
],
[
... | [] | null | null | null | null | null | null | 7.51414 | 2.866657 | null | CO_3402060160971631710156776 | 3402060160971631710156776848103878029810638660931967212485030465440382767269401753068845534687593976064339177109529779384320321041778877996085700674285299 | 1578475780213335248377710047996923204106728028236703304837190825253431085612757769597242325039082777046261756762622161061972655809607292090962434746386119 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2944,
2.74298,
9.27498
],
[
1.5161,
7.51677,
0.23795
],
[
4.61636,
4.0806,
2.42324
],
[
5.57268,
5.54086,
0.08483
],
[
0.6204,
9.25465,
8.34192
],
[
0.65864,
8.67985,
5.48105
],
[
9.35877,
4.77779,
8.9128... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6811"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4922414439270045786758426 | 4922414439270045786758426046667448337966522691834328689942494667583166526424886976610118168975701053328969965225372956760873864829825947339016925331103143 | 2025-04-16T16:08:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.420283 | [
[
0.976633,
1.958164,
1.674289
],
[
0.919642,
-1.550806,
1.22239
],
[
-0.7468,
-2.269711,
-3.019437
],
[
1.218054,
-0.624055,
0.067473
],
[
-3.181187,
-0.803903,
1.436301
],
[
-2.388992,
-0.482256,
3.730884
],
[
1.79... | [] | null | null | null | null | null | null | 6.553663 | 2.705173 | null | CO_1038145361520965344545981 | 10381453615209653445459811506392374162167915603875383395164135787317342036969721153887962418510526274132717411876756623351601788270889309032810727823720365 | 6065579992650525799057093593592600623286598522264231565262655008976390406635591748807477840398120960263395411547647230786926536160142843934245401735314542 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16428,
3.07263,
8.83201
],
[
1.28902,
7.80899,
-0.13766
],
[
4.48641,
4.37299,
2.64693
],
[
5.30951,
5.8462,
-0.05437
],
[
0.35175,
-0.1234,
8.48013
],
[
0.25001,
9.08691,
5.01802
],
[
8.92051,
5.46937,
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_2014"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4924194535246847084666881 | 4924194535246847084666881832695961411449032970335315860443724945650129838008409243241849335373798783379177156758658586200402245739090624702212098538659609 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.429037 | [
[
-0.802347,
-0.544444,
2.189918
],
[
1.181374,
0.883423,
-3.29951
],
[
-1.94482,
-3.503983,
-7.28609
],
[
4.527478,
-0.71773,
2.397551
],
[
1.537017,
-1.752587,
-1.843735
],
[
-0.683406,
-1.499331,
1.333818
],
[
-0.... | [] | null | null | null | null | null | null | 9.12183 | 2.958287 | null | CO_9121845577948355510533846 | 912184557794835551053384675985554230457843926537962975454550173215131886392836512594245376026660447692067650073199014546728534504067531911510108913182692 | 3292904422541503676977846501801051443667925289520157018313154624894508125630609622735457633186557927750391097855641857241977966211620501001168224978449012 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.97083,
3.67869,
-0.42282
],
[
1.52203,
7.59682,
0.75612
],
[
4.66988,
4.29307,
2.9661
],
[
5.62276,
5.95713,
0.58254
],
[
0.3534,
-0.3985,
9.38348
],
[
0.35032,
8.81652,
5.67993
],
[
9.42431,
5.0717,
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_6894"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4921248014942906747549572 | 4921248014942906747549572095877627734228364435047267130597425222516091625817325687002051682625098430515430262023004948798156231687367361526353114280650595 | 2025-04-16T16:23:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.872378 | [
[
1.269363,
4.45291,
1.920199
],
[
4.296441,
-3.035507,
-0.936734
],
[
0.1569,
0.155458,
-0.179358
],
[
1.039587,
0.087147,
3.326068
],
[
2.546962,
1.945761,
0.335399
],
[
0.538838,
0.05382,
-1.67914
],
[
6.726136,
... | [] | null | null | null | null | null | null | 6.779304 | 3.057993 | null | CO_1074279839800199911154028 | 10742798398001999111540281580515667170818997994931440157942222301598463851838419830527159087594398512729326193036737275383875591927314340953724456298598940 | 643368956041567526847195585474907742180253052609196676517605061375894012878899918376424940379768406773224916640929493973572340901396504628510949155779624 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90866,
3.3119,
-0.34191
],
[
0.16913,
7.8831,
1.27439
],
[
3.91172,
4.16005,
2.91254
],
[
4.44824,
5.48523,
0.16575
],
[
9.28188,
-0.45204,
9.29293
],
[
-0.15927,
9.04609,
6.2937
],
[
8.57634,
5.54141,
-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_7121"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4921764666571989188941459 | 4921764666571989188941459304493514181130926449175714451063011839954691418355589511313163399268827472131192696703942082842481031430483360533779609200676271 | 2025-04-16T15:45:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.160833 | [
[
-4.160416,
-1.256417,
2.403755
],
[
-1.009016,
-0.269304,
-1.833796
],
[
-2.325505,
-4.451718,
1.720317
],
[
-1.24074,
-0.182675,
2.0532
],
[
2.38311,
-1.621969,
3.223028
],
[
0.80819,
-2.088244,
2.699454
],
[
0.00... | [] | null | null | null | null | null | null | 6.0508 | 2.805075 | null | CO_1657721195333500430930294 | 1657721195333500430930294056263370866695757068107670343324102426875997242880707915916276192984015184938013553544811231110258245564527106516455033369991438 | 9604929418771763869543196823462595184872327194388700254919384720623133292822924373002044992148556972169606359516103947329516147187820552575855705463961959 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4153,
2.87313,
9.23571
],
[
1.6719,
7.37148,
0.96978
],
[
4.47181,
4.20573,
2.53878
],
[
5.46546,
5.54918,
0.14038
],
[
0.45633,
8.79497,
8.58749
],
[
0.27794,
8.65952,
5.80279
],
[
9.18191,
5.12191,
9.07... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7950"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4925715904108515845289920 | 4925715904108515845289920005726019960500277111618562872508022253254180558715879993628050829035095554717636078096802086820314973481319775927265062598233313 | 2025-04-16T21:51:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.292663 | [
[
2.358255,
4.746291,
0.582345
],
[
-3.839961,
0.858159,
-4.008896
],
[
2.184199,
0.931757,
3.932633
],
[
1.506047,
1.064914,
-0.777535
],
[
-2.70663,
0.206259,
1.400355
],
[
-0.373668,
0.480434,
-2.054837
],
[
-1.88... | [] | null | null | null | null | null | null | 7.214866 | 3.235602 | null | CO_9816521995690271786520206 | 9816521995690271786520206609859151064813382778933255804062526286998005991939642960418415290236209518635795784351522918773680196779975792295904052891491622 | 11204777818167817019601980418836869748759915120194699506411197171006369812444380772439164059395497517517252979553872373570113483327722441181120328230939223 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08438,
3.08329,
-0.13467
],
[
0.98988,
7.16725,
1.25311
],
[
4.10203,
3.98223,
2.81845
],
[
4.77952,
5.32006,
0.46936
],
[
0.05215,
8.95323,
9.00364
],
[
0.14116,
8.5965,
6.39247
],
[
9.09908,
5.32517,
-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_9503"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4929956790352003505102768 | 4929956790352003505102768974779378891961232574176732906955074277982553469822937914775554972862885681824762153275167061083714890863145060070169544895848511 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.439863 | [
[
1.04667,
5.230468,
-2.0065
],
[
2.277991,
-0.698435,
-0.66462
],
[
-2.006819,
0.902957,
3.045663
],
[
-0.693965,
-2.472954,
-2.555333
],
[
1.459609,
-0.000557,
-0.398814
],
[
1.94017,
2.308837,
-2.466795
],
[
-3.38... | [] | null | null | null | null | null | null | 5.699066 | 2.669685 | null | CO_9947361487217079787838725 | 994736148721707978783872512315849152406084801811292201609466920810328951794903970786366481133898333378823893511682460935771406168085576495586616971928143 | 3450965066807333987231021002488898743405597305706188853836866768597171696272709612374010449210350537970728107253093577603117503091683437996315248660675358 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01715,
3.63647,
-0.28233
],
[
0.30438,
7.86482,
0.92607
],
[
4.05741,
4.24779,
2.58975
],
[
4.77226,
5.82316,
0.1948
],
[
-0.149,
-0.20319,
9.46072
],
[
-0.25259,
8.65242,
6.09325
],
[
8.51357,
5.40354,
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_8213"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4929324343083203186583260 | 4929324343083203186583260393310784592626677730456907500258467382764063004992993022876088582335836591436772802383276641248653688524224614466997174214448192 | 2025-04-16T20:03:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.715423 | [
[
2.124621,
-0.879914,
0.289901
],
[
1.978662,
0.31262,
-2.378024
],
[
-0.496651,
-4.659882,
4.242456
],
[
-1.029132,
0.284349,
-1.166618
],
[
1.111958,
1.633316,
-3.597817
],
[
-3.352179,
1.540039,
1.027233
],
[
-0.... | [] | null | null | null | null | null | null | 7.453627 | 2.960919 | null | CO_3992450324445229065108998 | 3992450324445229065108998390144530179412155008037109525958389138584966192259723566841490976204033339380889183434535789501207349748334428933155536800471438 | 533821963741251615492231841737743200264302701386383235910843934339610980079918214718661567027318839428460490984120133514115984011039300928275198723823489 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49265,
3.35503,
9.38749
],
[
1.00229,
8.25549,
0.39307
],
[
4.37454,
4.80063,
2.47272
],
[
5.69728,
6.10622,
0.16873
],
[
-0.16326,
0.13573,
9.05549
],
[
0.18496,
-0.30147,
6.03481
],
[
9.22686,
5.61249,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8662"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4938708019651004747822944 | 493870801965100474782294428025827114977830161375399454093982932155371405350217915835672873342035730969484806153375445422220889325895378745925323085591341 | 2025-04-16T18:34:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.93976 | [
[
-0.662239,
4.623664,
2.662762
],
[
-1.917583,
-1.544368,
-0.902293
],
[
-3.112122,
-0.338951,
-2.873213
],
[
1.304144,
-1.696213,
-0.489812
],
[
-1.341041,
-3.391648,
-1.924624
],
[
0.294342,
0.068364,
-1.582875
],
[
... | [] | null | null | null | null | null | null | 6.694774 | 2.448202 | null | CO_2869472400029235228961967 | 2869472400029235228961967973041958587137934847557118277459653881565994001987332495024066114488916517944747362858639529928419341335367991194615208152159052 | 5573607689112256531170651276766423305940487514517217582831728091589563666991561005144655684387390015095420583103775614609256163113983098530088367780480555 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.42957,
3.59,
-0.35747
],
[
0.77316,
7.95335,
0.7187
],
[
4.33093,
4.4148,
2.88899
],
[
4.96014,
5.80932,
0.17401
],
[
0.18117,
0.11933,
9.20311
],
[
-0.1942,
8.97094,
5.8582
],
[
8.81621,
5.42578,
9.08337... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1514"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4938891382760787233564715 | 4938891382760787233564715880249237240718902155026340223470873017092482488281117105575810858098865477630314958371916817689226295048708456645888064738765109 | 2025-04-16T17:39:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.354853 | [
[
-2.925184,
0.757139,
4.560254
],
[
-0.942976,
-0.397256,
-0.706067
],
[
1.272069,
2.993966,
-0.880452
],
[
4.112962,
-3.924369,
4.950742
],
[
-1.046268,
0.526814,
-2.102862
],
[
0.481752,
5.103222,
4.640133
],
[
-1... | [] | null | null | null | null | null | null | 7.541736 | 2.880244 | null | CO_1043805280406907860608195 | 10438052804069078606081956222294898898628087632143743218288642089307548465020282316897094118887992951848053085735948136791119625838621509350470009747161982 | 2249217899144634841566238940503016019957866470436692544173153379378936620756841646951673736622900975934019488448354093606813728452275920067633439968593694 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.5795,
2.50632,
9.32392
],
[
0.35705,
7.25174,
1.07558
],
[
3.82673,
3.76803,
2.82021
],
[
4.72412,
5.36763,
0.2232
],
[
-0.22307,
8.86292,
8.85482
],
[
9.59027,
8.42777,
5.57417
],
[
8.68871,
5.33441,
-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_5965"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4927371575385493362869632 | 4927371575385493362869632304256021584710844213955425354382280115044067152446672883988696675389551118196050801860003820145990280891401693497105859480171771 | 2025-04-16T16:24:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.834969 | [
[
2.015385,
-1.101887,
2.585159
],
[
-3.245031,
-0.005923,
-2.780632
],
[
2.964514,
-1.62452,
-3.459513
],
[
-1.3143,
2.591459,
0.519161
],
[
-1.437408,
-3.059635,
2.065129
],
[
-1.333883,
0.506853,
-2.541892
],
[
2.... | [] | null | null | null | null | null | null | 9.894472 | 2.745 | null | CO_2392282947813322188805258 | 2392282947813322188805258720359296792952340400213286044412359054200019061665963873919461687648489858450959370334169646904500309720001724217422359088022835 | 1119370762823946356399151005533631011748776643428054419240592587278167925482282949768239660692117869659346258927867643577639141641067018242938274876649530 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.56585,
2.78095,
9.31161
],
[
0.83901,
7.36036,
0.71579
],
[
3.87109,
4.17465,
2.88051
],
[
4.89464,
5.29989,
0.04156
],
[
0.04728,
9.252,
8.67247
],
[
0.03372,
8.75185,
5.88105
],
[
8.30818,
5.15532,
9.01... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9665"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4915656904860399083111624 | 4915656904860399083111624664496947974780275693099084295504637374711432528087113060107541571819489161808334906856083884143980692978374510872286444201101436 | 2025-04-16T20:15:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.456766 | [
[
-0.647493,
0.460701,
0.597941
],
[
3.263051,
-0.350077,
-0.443761
],
[
-2.598462,
-0.725278,
-0.55013
],
[
4.89048,
1.221575,
4.968437
],
[
-0.386468,
0.087857,
1.281746
],
[
-2.785625,
3.088523,
1.183568
],
[
1.30... | [] | null | null | null | null | null | null | 7.07774 | 2.734855 | null | CO_1274029706292900699799889 | 12740297062929006997998893976779363692273723635098160088902422162686377741721886100237787648507351725537067014802897117764775890133871872738850303623563399 | 3150663190533182107544681933577083567207441957066248794531061282871703812914134361599380724420347755268276863023621318810628156057477672225157814940379542 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8494,
3.08906,
-0.26352
],
[
9.80153,
7.7376,
1.14014
],
[
4.02562,
3.86647,
2.81143
],
[
4.32763,
5.10956,
0.09025
],
[
9.40784,
-0.34166,
9.41427
],
[
-0.08538,
8.86914,
6.43988
],
[
8.70068,
5.31831,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2943"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4914311696997522088386571 | 4914311696997522088386571342485680381871097451035342819548087734652048156224133647988050871841504297847380335545273646801626735057315412420462489912662995 | 2025-04-16T20:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.525616 | [
[
-0.877362,
1.17466,
0.084277
],
[
0.253965,
-3.147986,
0.578726
],
[
-0.71044,
6.344795,
3.023104
],
[
4.526041,
1.764222,
3.691911
],
[
1.310413,
2.226156,
2.105061
],
[
-2.583927,
4.655089,
-0.512978
],
[
1.61446... | [] | null | null | null | null | null | null | 8.233757 | 3.408095 | null | CO_4872629075939428155934865 | 4872629075939428155934865190395600366649149707566798381557314320767970228040003980428696456744438865543351097369751912154594103572197908768158798901711771 | 7966163916870247528650249923952576243161161649285205210623352914706945165346446083076437209402239242580879142027117754775465782294012191903746283092375061 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59119,
3.70941,
-0.36218
],
[
1.23101,
8.01053,
0.24352
],
[
4.36411,
4.26272,
2.5944
],
[
5.26874,
5.78942,
0.08883
],
[
0.68636,
0.0311,
8.74187
],
[
0.69028,
9.07483,
5.34218
],
[
8.80676,
5.65496,
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_9851"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4917006403479152419460945 | 4917006403479152419460945168378210377939744589206862700960537322257478162082362302230633344334104209163459945875588331277160865796268841167955319907759737 | 2025-04-16T21:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.239951 | [
[
1.123053,
1.410513,
-0.814255
],
[
2.661862,
-4.426939,
1.670425
],
[
-5.856452,
0.464744,
-5.197754
],
[
-2.587889,
5.580858,
0.13351
],
[
2.563751,
1.429349,
-1.123196
],
[
-2.283889,
1.524564,
0.892684
],
[
1.47... | [] | null | null | null | null | null | null | 7.844148 | 3.052212 | null | CO_5519016956528558561565878 | 5519016956528558561565878773095244937374112080339448270363437864896765718439232378384098846834393757035001295087207318935207764456178151119799992520833850 | 690419231272986714262422833013158979685921593278458237216517038291657855402220042898059415311259586213415042744814606486245939979326552123254022277787360 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89589,
2.99787,
-0.05342
],
[
0.91014,
7.21453,
1.11375
],
[
3.84639,
3.78967,
3.18139
],
[
4.69308,
5.14897,
0.54781
],
[
-0.35201,
8.95532,
9.19939
],
[
-0.02259,
8.57252,
6.10254
],
[
8.98062,
5.14256,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1747"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4917906533761697761353166 | 4917906533761697761353166748686955768518042989203874040373528647423591481708814096519541012203514697142408804320874023211495620741524089627423331871484398 | 2025-04-16T18:06:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.809743 | [
[
-2.654338,
-1.977833,
-1.166942
],
[
3.949045,
5.897301,
-0.431898
],
[
-0.5018,
1.7735,
1.566361
],
[
0.156536,
0.054029,
-1.494073
],
[
0.430677,
0.865132,
-1.070088
],
[
-1.663953,
0.306829,
1.90534
],
[
-0.1746... | [] | null | null | null | null | null | null | 7.110531 | 2.917091 | null | CO_8114836524815073299313668 | 811483652481507329931366838216901592538630610424409596282601656846581670647469670814276554969564402353941082815415099445969812440950229579846541221022378 | 4188663330844363787870196685715127702304672350168207410327379199748350209214628240986756560459619303871636448921970908908750308313472171840721268368359526 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16632,
2.93164,
9.04479
],
[
1.41246,
7.56382,
0.09037
],
[
4.47295,
4.13278,
2.49599
],
[
5.23132,
5.73085,
-0.05769
],
[
0.72545,
-0.41957,
8.46865
],
[
0.29965,
8.69354,
5.15667
],
[
8.942,
5.02549,
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_3785"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4926051458246940541337645 | 4926051458246940541337645790938642284265878896999575187811242258067812561695520554813227143329084434800647528882213143898098011774256236834396356362249387 | 2025-04-16T18:03:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.242257 | [
[
2.864115,
1.249038,
0.773821
],
[
0.844195,
1.08375,
3.26798
],
[
-0.118122,
-0.447707,
0.230473
],
[
-0.527082,
0.641934,
0.935926
],
[
0.482974,
-1.278037,
1.994064
],
[
-0.931399,
3.856297,
-2.482995
],
[
-1.767... | [] | null | null | null | null | null | null | 5.522437 | 2.620357 | null | CO_1276933473488247353010833 | 12769334734882473530108333927260727031283213906140841601791381722467460464070832333644495911902507538382103112659715095364376788844338292838408576175346802 | 6279547318238320973903729885649123450990659297813780879297536884255312792007133528928251137905175528305177369188703978868240856498822505773948698659152454 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69845,
2.42501,
9.18186
],
[
0.4972,
7.22425,
0.92263
],
[
3.93386,
3.94804,
2.738
],
[
5.02421,
5.14237,
0.13035
],
[
9.49322,
8.71847,
8.52656
],
[
-0.19808,
8.25256,
6.07955
],
[
8.793,
4.65767,
9.1391... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8850"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4923804355353827289011869 | 4923804355353827289011869470429823879456198493588283038961061782785078088056702215772093024053407983741987407827633233394194249700554735708606580795089841 | 2025-04-16T16:23:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.03862 | [
[
-1.089761,
-0.964285,
-0.607886
],
[
1.305276,
2.122374,
1.38566
],
[
3.84367,
-0.041073,
0.769389
],
[
-1.246157,
0.553983,
0.499219
],
[
-0.54256,
-2.224779,
0.003553
],
[
-0.497182,
1.522904,
2.331661
],
[
-1.26... | [] | null | null | null | null | null | null | 8.114468 | 2.643806 | null | CO_7722787832770317171429759 | 7722787832770317171429759668758133706231546552725117726708043368931367451903352136137789690004382308690357653114056381555120639397722223144725708989000230 | 9346693989858980770015938343986325036257530754965179572302037744916361937069735848149323799935684148159888112728286211604865068235342725742803207555208682 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2584,
4.1072,
-0.36845
],
[
1.0208,
8.04192,
0.85009
],
[
3.85641,
4.32875,
2.81725
],
[
4.94694,
6.15531,
0.38986
],
[
0.21842,
0.11726,
9.3028
],
[
-0.12308,
9.26575,
5.87496
],
[
8.90359,
5.58494,
9.18... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7558"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4933101284395418443384758 | 4933101284395418443384758003014499463547539892613066194961203601539556929905968603718055408865224654449505659751506658268141314827106970009095838238195715 | 2025-04-16T20:35:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.232124 | [
[
-1.66215,
1.526833,
-0.42569
],
[
0.553929,
-0.419958,
2.111979
],
[
-2.284536,
-1.60414,
2.249598
],
[
2.526238,
0.144236,
-1.833891
],
[
-0.423337,
-0.579975,
0.477886
],
[
-1.420696,
-0.474483,
2.111405
],
[
-6.... | [] | null | null | null | null | null | null | 7.693207 | 2.96171 | null | CO_1277693405539649341577515 | 12776934055396493415775158032091024193366961986063859010205016139044209371286322962075318996521395451724446975728394605932060294573712375937262080970435204 | 12957365119828882874725733159738096544531288522933937035053649605177159599465606124319279408560520438731546588228191408395187897249086868588587391571062574 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73914,
2.28544,
9.25687
],
[
0.55813,
7.20633,
0.99216
],
[
3.94693,
3.98653,
2.68913
],
[
4.97749,
5.14289,
0.18136
],
[
9.43247,
8.64196,
8.52963
],
[
-0.10394,
8.24097,
6.06441
],
[
8.79926,
4.68557,
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_8856"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4934994593186019225233672 | 4934994593186019225233672559087190393058776258630209116333916865765623269974183710500930315126255322768363608214668891910777184649454814539534433297308850 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.559104 | [
[
3.22343,
-1.865473,
-0.46969
],
[
1.763776,
1.231273,
-1.832372
],
[
0.085793,
-4.45902,
4.173452
],
[
-0.557685,
0.850537,
-2.628594
],
[
1.218181,
0.888124,
-2.475563
],
[
-1.945942,
0.501204,
3.266873
],
[
-1.19... | [] | null | null | null | null | null | null | 8.351399 | 2.959092 | null | CO_4090686272857582039642327 | 4090686272857582039642327903036910634556503697610003338504438886807937983188724526784130039269588571635637108170426326486186076845640205128670676867101537 | 4782545128338301394244992419215273899578399083702272540033082826236206391343296341287535573520687442225089965960400019519094087835022048120084620632801550 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47493,
3.35825,
9.38623
],
[
1.02881,
8.23939,
0.3825
],
[
4.35966,
4.79091,
2.4706
],
[
5.69434,
6.10325,
0.20342
],
[
-0.16117,
0.13989,
9.03597
],
[
0.17154,
-0.28767,
6.00261
],
[
9.23577,
5.62697,
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_8663"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4934435775856321407092599 | 4934435775856321407092599008008316001433858262054166846058823234429468774608853632927056918234174713058964328148213428765193534841308167403314618290766620 | 2025-04-16T17:56:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.106325 | [
[
-0.397536,
-0.240381,
1.330759
],
[
0.696027,
-0.886309,
0.044478
],
[
4.083778,
-1.337932,
-1.642391
],
[
-0.035531,
-4.417817,
-3.219628
],
[
-5.159742,
-2.1884,
0.648858
],
[
-0.624081,
0.961415,
1.660824
],
[
2... | [] | null | null | null | null | null | null | 7.944752 | 3.17487 | null | CO_5600841777572200132107812 | 560084177757220013210781269760166258603338038922662717111145652722077776660354133231941365143902290182925298815460353361956778162388249820096285938451216 | 9359245607591420045870397876902971203788532642996455824357382710767022925949515161177084277792871648317249322863137878960435817542615980123791380360117027 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44481,
2.9795,
9.09322
],
[
1.14197,
7.86152,
0.18439
],
[
4.35288,
4.38129,
2.68805
],
[
5.48744,
5.90049,
0.1547
],
[
0.44948,
-0.17016,
8.64715
],
[
0.32765,
8.90689,
5.19325
],
[
8.9564,
5.24067,
8.55... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4958"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4936853727678191776961341 | 4936853727678191776961341199558597138029812097423531297807374783128869097495974761431954165300248031754304230744564965767652473424460395749072592372266684 | 2025-04-16T17:34:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.591093 | [
[
0.907692,
1.100974,
1.773803
],
[
1.591532,
2.880278,
-2.080307
],
[
0.91453,
-0.476137,
-3.492706
],
[
-3.247166,
3.23993,
-0.530703
],
[
-3.053371,
-1.029839,
4.240534
],
[
3.634706,
3.238706,
-0.629374
],
[
0.88... | [] | null | null | null | null | null | null | 6.142453 | 2.839886 | null | CO_1197879314440353249236643 | 11978793144403532492366434051618106506095314671932610495717207677287720564328037516584230500425766365669378350098337116868609768321486252335199083240373336 | 12854221832805535741828269425925973123822806968753006929708788613721792748660723012419561656535438911942559709342561136362790978689620294407135421000696014 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63228,
3.47368,
-0.13372
],
[
0.07471,
7.43472,
1.75119
],
[
3.54186,
4.07658,
3.09975
],
[
4.46583,
5.54614,
0.69586
],
[
0.09605,
0.27597,
0.15592
],
[
-0.23821,
8.84012,
6.8381
],
[
8.406,
5.59294,
-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_1034"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4936605074762565655437440 | 4936605074762565655437440728103930568361526345608367174508610595185410162732080050979603637795787183463268480806529379472996209465847905862954123179622029 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.875987 | [
[
-0.183838,
2.692924,
-2.214829
],
[
-0.358581,
-0.96467,
1.32514
],
[
1.351895,
-1.765265,
1.980336
],
[
-2.311059,
0.961125,
1.270737
],
[
-2.65237,
-0.190177,
1.624237
],
[
-1.042172,
0.063217,
1.679108
],
[
1.52... | [] | null | null | null | null | null | null | 6.645714 | 2.906174 | null | CO_1113526533980187038802792 | 11135265339801870388027922946867608065360170912614244968134427050962261576818800859203960659041278596569942626408148257987421543207282635340246226028075149 | 11331918909364178387251439117797439919786138081523968656793295778283944344033329521773564679341357650811678073471197067444990788279615154814154218408266835 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.403,
2.812,
9.03702
],
[
1.63343,
7.5036,
0.14649
],
[
4.6702,
4.21223,
2.53131
],
[
5.99104,
5.62773,
0.02562
],
[
0.89303,
-0.45365,
8.57127
],
[
0.51245,
9.03374,
5.26676
],
[
9.37847,
4.98885,
8.70447... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_689"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4937359307874098497953499 | 4937359307874098497953499167605609038850063694496453176581600186405014668460307745463613250285546675539945795337027052976587060258055431683110756698980587 | 2025-04-16T17:31:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.297142 | [
[
0.854692,
8.440929,
-1.821714
],
[
-0.291025,
3.375046,
0.760621
],
[
-5.55254,
-2.228463,
-0.547185
],
[
0.685122,
-0.64496,
-0.33255
],
[
-0.017741,
0.745779,
-1.546223
],
[
-0.467785,
-1.423169,
-0.866429
],
[
-... | [] | null | null | null | null | null | null | 8.677466 | 2.970638 | null | CO_4719036347204729603749046 | 4719036347204729603749046532725256046213261726088724956433635932131937118202043239230834141297152610678655963483751843280951687480359879211271461645689249 | 9848560441975674282009055068574918569432304743267830651243417707052406451159698102094338467022808983725620055460573856957353905591830085740096861947281380 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1147,
2.84781,
9.2153
],
[
1.19219,
7.66095,
0.40055
],
[
4.48222,
4.39593,
2.76759
],
[
5.17448,
5.71094,
0.07745
],
[
0.17463,
-0.28105,
8.88148
],
[
0.27086,
8.86137,
5.46983
],
[
9.03804,
5.01724,
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_4937"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4939164636871014975040226 | 4939164636871014975040226829722161105382908002898721416723151266715390693501650721812060807520920874763778713643397016059092640325934921291362101880306654 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.218414 | [
[
-2.457223,
0.967597,
0.340901
],
[
-2.430282,
0.5843,
-1.625811
],
[
0.893165,
-1.8293,
2.035467
],
[
-0.782903,
-4.717032,
0.040817
],
[
-1.243894,
-0.94738,
3.213794
],
[
-2.785924,
-3.572751,
-2.607725
],
[
1.69... | [] | null | null | null | null | null | null | 6.319047 | 2.555248 | null | CO_9508523247698265460571511 | 9508523247698265460571511126943938359803348504348241748973485760894212346936910206059883046596330814657389298810373470286649998150027698438358803636513938 | 5512930253855698356239292364661096263480769246695437616771367834950209322410302898859974849739345560563170629402291662885574140699895571555130431945103238 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.57813,
2.98765,
9.03158
],
[
1.32316,
7.54288,
0.23307
],
[
4.75387,
4.1158,
2.47371
],
[
5.6497,
5.73262,
0.02266
],
[
0.7743,
-0.35169,
8.44158
],
[
0.58767,
9.0702,
5.24464
],
[
9.25935,
5.03823,
8.299... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3187"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4939533175381409615524103 | 4939533175381409615524103670925791800906717986442431003021316233156336109639121401933551689848091358142798930373880022346425096843385996229903379701415692 | 2025-04-16T16:29:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.614547 | [
[
-1.888156,
-2.677118,
-0.244015
],
[
1.742202,
-2.531192,
1.463923
],
[
-1.001354,
3.203949,
-0.999289
],
[
0.407688,
-3.037396,
0.153942
],
[
2.586367,
-1.599296,
-0.711159
],
[
-0.948973,
-3.253327,
-4.865738
],
[
... | [] | null | null | null | null | null | null | 7.521037 | 2.81211 | null | CO_9483018348724670187295840 | 9483018348724670187295840636921479465135662736421787194762945256795608863529320685526987197047955368199526845168032312815100550334712938681582912047648871 | 3946758741628393344834844725301270290723356162077593079404963185018538548704630273246529092363326212212921103401134924986020480957428439459580025284489507 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.7778,
3.25242,
9.13469
],
[
1.3033,
7.73631,
0.23503
],
[
4.47542,
4.42278,
2.741
],
[
5.29519,
6.23663,
0.15729
],
[
0.67903,
-0.20754,
8.68016
],
[
0.426,
9.21403,
5.35707
],
[
9.06503,
5.0545,
8.56638
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6209"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4930107309821248862706000 | 4930107309821248862706000085147699721310907079143939897831986179405638068220288710293781963088427128213778112695781684719292883651325896483322084601077612 | 2025-04-16T15:44:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.918706 | [
[
2.790167,
-4.214259,
-0.357449
],
[
-1.243885,
-2.444871,
-1.266656
],
[
6.56837,
0.121289,
-0.610437
],
[
-1.07175,
-3.506299,
1.94612
],
[
0.340227,
-1.815648,
0.775976
],
[
-0.465545,
0.910608,
-0.555874
],
[
3.... | [] | null | null | null | null | null | null | 6.59779 | 2.731604 | null | CO_2529032373907733069918833 | 2529032373907733069918833488720770158661455658675230537766461012101387081106812031292430538926501354910378982970353078272307958338365475999111465781964131 | 10711379504101569402032473308571088456883459384120645933762311286123294944785086200938931043490799616009884271347462020335184865859761090460013620890251142 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81543,
3.01033,
9.24892
],
[
1.18353,
7.75633,
0.37284
],
[
4.25443,
4.225,
2.69957
],
[
5.17075,
5.76075,
0.04155
],
[
0.2087,
-0.40554,
8.81775
],
[
0.28609,
8.86703,
5.47304
],
[
8.90565,
4.99393,
8.94... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4925"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003362111232434404426326 | 10033621112324344044263267203271573351212743605475006137078831881300750631118770341114585943522554002110040401470311671147549853969706128476116887208118174 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.388674 | [
[
3.723426,
-2.121027,
2.966484
],
[
-1.414915,
2.412701,
0.54405
],
[
1.421,
-1.038362,
0.944686
],
[
2.456043,
-1.5082,
-0.596578
],
[
-1.19333,
-0.135531,
0.837467
],
[
-0.152499,
-0.614021,
0.253712
],
[
-1.98160... | [] | null | null | null | null | null | null | 6.628131 | 2.765451 | null | CO_1038251875236256947537764 | 10382518752362569475377645893873310159746348875218884714994554508927700179551104137630240613902808356080716517125185415613256040357656922107679536284184681 | 12616205310016138588101057046508684814245130790435020106837874624625360196930496710081734850700786957357296350838570303870448221961630786217442540050966480 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93777,
3.3191,
8.96231
],
[
1.01684,
7.94256,
0.4946
],
[
4.10393,
4.59036,
2.73672
],
[
5.22457,
6.07313,
0.09037
],
[
0.14151,
-0.15815,
8.90228
],
[
-0.01394,
9.0071,
5.59683
],
[
8.82586,
5.44469,
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_4479"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003309913991426475084923 | 10033099139914264750849232489149556006242070072336478198773969812566700355947810003903162238279868647277119248285196024164182424427179106228944284481732460 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.625459 | [
[
1.579903,
0.345993,
-4.3355
],
[
2.706704,
2.456765,
0.929111
],
[
-0.536988,
-1.602333,
3.881649
],
[
2.97866,
0.042885,
-4.774101
],
[
-1.301058,
3.057182,
-0.71114
],
[
-2.449519,
-6.084662,
3.767528
],
[
1.0574... | [] | null | null | null | null | null | null | 7.564226 | 3.011059 | null | CO_3231574850931264795591791 | 3231574850931264795591791745703304735568789424406085678611304654122681295767539762680219726815057173049403813386971813518392065276744398224625113698636630 | 10744875792235624852407235087939587228405029373015780396524815367423587401000771280646493720103753544986728688305895202824525112255537160916069897779397323 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24782,
3.05906,
-0.13983
],
[
0.71221,
7.05246,
1.25066
],
[
4.12861,
4.05827,
2.78145
],
[
5.06834,
5.34706,
0.49067
],
[
0.03413,
8.98877,
9.28788
],
[
0.33098,
8.5827,
6.44205
],
[
8.78244,
4.65273,
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_5413"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003507940066323495844933 | 10035079400663234958449335107872355859969849462168302043102692952874494689946875908120961933245345187515624128142891442116236738494292842303059642656441506 | 2025-04-16T17:07:04 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.763422 | [
[
-4.235909,
-2.460345,
-0.901667
],
[
2.32586,
5.177889,
0.494455
],
[
-0.558756,
2.19899,
-1.378462
],
[
-0.306911,
-1.29995,
0.799991
],
[
0.280429,
3.418977,
-3.316129
],
[
-1.241761,
0.188062,
2.723227
],
[
-0.8... | [] | null | null | null | null | null | null | 7.601781 | 3.333748 | null | CO_1282186593325400170166300 | 12821865933254001701663007933172595391405424105439037542153633621687568261611791299351588755672182304775542100170190635576239549551657966493677933481342631 | 3265840710977306389519971845714872561033359586309406344644435562841113262818851743971692544156555693100486687271533492230134596582441395607052693856316725 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17211,
2.93466,
9.05939
],
[
1.409,
7.55394,
0.07754
],
[
4.4589,
4.09983,
2.54916
],
[
5.21096,
5.72555,
-0.11102
],
[
0.74141,
-0.44845,
8.47756
],
[
0.31073,
8.67127,
5.13234
],
[
8.9197,
5.04937,
8.52... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3783"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003428525701447133953017 | 10034285257014471339530174604868072322133496009143701294090692973604275844751129100986871735811668632622946339731884356484931329150137634340559119919652173 | 2025-04-16T16:29:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.437339 | [
[
1.355277,
-1.098384,
-0.280049
],
[
-0.491547,
1.256211,
2.826117
],
[
-3.55901,
3.171893,
-3.740019
],
[
0.194053,
2.899733,
0.059858
],
[
-0.851218,
3.008039,
-2.720002
],
[
4.841667,
3.919097,
-1.573048
],
[
-1.... | [] | null | null | null | null | null | null | 9.534845 | 3.097969 | null | CO_4761859681048782302801744 | 4761859681048782302801744757712795990818514136376879535605959027395753129937059543625897283000050766403551111217199864957810480512183961343041052018446831 | 1425480585843574826640765048885710558938617399704769565021468809775803280871392835798458069537398385845269014542817234288647755093737835922757979637605814 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44059,
3.24655,
9.2612
],
[
1.30356,
7.5869,
0.78469
],
[
4.32815,
3.89486,
2.6961
],
[
5.3979,
5.59738,
0.3122
],
[
0.30319,
9.01121,
8.68381
],
[
-0.18711,
8.49692,
5.73666
],
[
9.40011,
5.38146,
8.5691... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7977"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003663846280288197752334 | 10036638462802881977523349635132709922817366832768490065065328982868979280601109016155933958222443854279458317976290595633578007419425100586558614523940377 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.948944 | [
[
-1.479299,
-0.914827,
3.772228
],
[
2.03608,
2.650147,
1.745553
],
[
-0.771765,
-2.69507,
-1.613789
],
[
-0.167973,
-1.933556,
0.407665
],
[
3.469974,
0.691881,
3.469136
],
[
1.143453,
1.446305,
0.483444
],
[
-0.17... | [] | null | null | null | null | null | null | 6.194479 | 2.696893 | null | CO_9151842356179909042271725 | 915184235617990904227172541201192702662471512402592531169575419644513660119987623295355213225118208355551650933219656049317446042599744971161739276869855 | 3222005864326995171368303578699651192289510889634171874758998823001422351614269117433462149662736017102623864071246799324162324468870927839772568074031349 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94765,
2.98109,
8.91709
],
[
1.06758,
7.70633,
0.0963
],
[
4.7479,
4.42839,
2.50669
],
[
5.40321,
5.87319,
-0.14891
],
[
0.18644,
-0.1421,
8.75454
],
[
0.34956,
8.9029,
5.37049
],
[
9.0396,
4.98832,
8.669... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2616"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1003752036193108738512215 | 10037520361931087385122159034006632910906837483362976833930695593189198945443965525318197886652642993810973291936922391996596653459096841368149183265711124 | 2025-04-16T20:42:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.427209 | [
[
-1.06166,
-0.703047,
0.533229
],
[
-0.580157,
-0.762254,
0.074144
],
[
-3.331109,
0.477203,
-4.740461
],
[
-2.560036,
-1.365755,
1.429558
],
[
0.565513,
2.67195,
-1.526953
],
[
-1.581223,
1.308526,
-2.253278
],
[
-... | [] | null | null | null | null | null | null | 5.848363 | 3.002547 | null | CO_9637878021701386905451646 | 9637878021701386905451646081305165491604034961864490459386387448561613709890385080661165705035107986763028004224377777395447501774059832010945356704168874 | 6540643557544766213117309516271719205763443795113722141470342229216837201370358235119441274071427120077652261627256953440571560836023488009062275321216467 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92684,
3.03777,
-0.3582
],
[
0.24502,
7.32986,
0.72426
],
[
3.95362,
3.60554,
2.8573
],
[
4.77384,
5.28913,
0.15853
],
[
9.3915,
8.79302,
8.45085
],
[
9.55484,
8.46389,
5.45905
],
[
8.37166,
4.67486,
9.22... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9611"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1004151931247369610951524 | 10041519312473696109515249347871655051754820963002609562543953443564260559010828005186720145064363240358850289579223763104623052083006631867157025028568531 | 2025-04-16T16:54:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.490373 | [
[
-2.127419,
2.44375,
-0.581539
],
[
0.196333,
1.861833,
-3.035558
],
[
3.141904,
-2.247113,
-2.814069
],
[
2.850387,
1.404377,
-0.398825
],
[
-0.4774,
1.409046,
2.485539
],
[
-0.737787,
0.696594,
3.774986
],
[
0.545... | [] | null | null | null | null | null | null | 7.739578 | 2.716047 | null | CO_4786586402604321476311201 | 4786586402604321476311201280364821181727810122720480057174583360185156436854222032736991056152292294099792508938039591251046438942854937332691092612913632 | 2085225482008774578351443650605025032149734704118053686102737686788833726557465158842510054306306491195728466310981950137034156407786552048623450026039200 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55145,
3.7981,
-0.46339
],
[
1.30398,
8.02799,
0.58467
],
[
4.08197,
4.33228,
2.81418
],
[
5.17903,
5.88859,
0.47345
],
[
0.19771,
-0.31467,
8.74275
],
[
0.41533,
-0.31795,
5.89816
],
[
9.00817,
5.49639,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1470"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1005007467753942715374883 | 10050074677539427153748839061283292017917817496516096660490753827972857082584032594463556514324752179175952248565025000864313403294910110038696988459058641 | 2025-04-16T15:44:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.276934 | [
[
-2.265899,
-3.551904,
-1.60406
],
[
-1.022313,
2.365849,
-2.054002
],
[
0.005651,
-1.928931,
1.132676
],
[
-2.214307,
-3.840279,
-1.386173
],
[
-0.280438,
-1.973719,
-0.683927
],
[
-0.692576,
1.584538,
0.456114
],
[
... | [] | null | null | null | null | null | null | 6.95149 | 2.743616 | null | CO_3928333164227986930739108 | 392833316422798693073910855804930617614610657812720135998569763399451495177312592984618592266749835410332442194152012950803910726189932205843317419928138 | 3949438684630574719539531188284947987278540844604315855133026914997020203658732583724530826072658083388880446918498639389786819704193842624916375699349935 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28561,
3.21092,
-0.39818
],
[
1.14308,
7.18699,
0.60699
],
[
4.337,
3.98735,
2.78292
],
[
5.19094,
5.5369,
0.38899
],
[
0.14257,
9.0582,
8.55738
],
[
0.26132,
8.51139,
5.61383
],
[
9.18342,
5.13333,
-0.55... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1221"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1005236476442550670015333 | 10052364764425506700153338124391467552755771313176336728274402179714594285827246684201441041093183274933495921754565230463795137835416697077872872183672091 | 2025-04-16T16:50:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.719219 | [
[
0.037529,
1.908099,
4.351657
],
[
-1.048126,
-1.234674,
0.721705
],
[
-5.5906,
-1.303867,
-3.528289
],
[
1.787939,
-1.270891,
-3.652911
],
[
-3.753828,
3.200296,
-4.981727
],
[
-1.461434,
1.09077,
0.370155
],
[
4.1... | [] | null | null | null | null | null | null | 7.010758 | 3.040981 | null | CO_7784450104867421471552690 | 7784450104867421471552690310581936301761443190165369998290389292455486568457720822624928760062685661631938535903499485891694976822618408407608788950801270 | 7941099976379400312062886434745082232342635087321967712247687821387600879637749919465373065280208891867421544945670179362038945726705075798254371662133226 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37474,
3.75845,
-0.47668
],
[
0.93532,
8.01103,
0.67181
],
[
4.20805,
4.41081,
2.82282
],
[
4.89053,
5.81006,
0.13349
],
[
0.5972,
-0.19362,
9.11434
],
[
0.2331,
8.96455,
5.58721
],
[
8.62945,
5.50515,
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_8753"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1005786878182515003350836 | 1005786878182515003350836485694768961875617220122567619249504893715037559632364524180592435912280507815127044630317020648161364714754122832244477447372638 | 2025-04-16T19:57:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.331132 | [
[
2.7429,
1.471776,
2.864103
],
[
2.050431,
0.206444,
2.114121
],
[
-0.798274,
-2.478813,
1.591323
],
[
-4.089406,
5.410997,
0.910482
],
[
-0.546093,
-0.514851,
-0.486593
],
[
0.098272,
-2.041361,
1.910877
],
[
-2.23... | [] | null | null | null | null | null | null | 6.843326 | 2.84373 | null | CO_5180487710790644613536755 | 5180487710790644613536755692815274686059900328066887999256000773861532876265826418058701479461926158779566905330977458981771593359285653383859716858270299 | 4225910158256032855271116317656073353528962130553909222446834332328443035777903610026555557722374322433622429144873949092560685315575178108572502478814379 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03919,
2.95452,
-0.27159
],
[
0.43676,
7.18033,
1.34225
],
[
3.99246,
4.02459,
2.97222
],
[
4.78437,
5.07405,
0.26295
],
[
9.30576,
8.84469,
8.87255
],
[
9.66051,
8.64865,
6.11708
],
[
8.87984,
5.16051,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4695"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1004047371526430402400312 | 1004047371526430402400312985464843421364869914949965347697818734742217059099899596337284378840664521392791350761372528979467716421289628363990843240389820 | 2025-04-16T18:21:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.509029 | [
[
-1.373618,
1.30072,
-0.486004
],
[
1.898272,
2.004944,
-1.996459
],
[
2.228557,
0.327848,
0.458235
],
[
-0.766872,
-0.218468,
0.790057
],
[
1.189505,
-2.110179,
-0.230705
],
[
0.402341,
-1.824901,
-0.021404
],
[
1.... | [] | null | null | null | null | null | null | 7.491434 | 2.761538 | null | CO_4392828692168601414731446 | 4392828692168601414731446668496080680755274712909264821787642040016820663537246693836736546288447742189654492555946108644319628883178071773659187368001792 | 6807627096098452272658381799538052569837699063994937909913201641303853075171669305324971979933643415930846100782182129769020346516707131125761158720941491 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17341,
3.27522,
-0.33956
],
[
0.27399,
7.50935,
1.25411
],
[
4.03148,
3.83101,
2.81242
],
[
4.86435,
5.50038,
0.17608
],
[
-0.22249,
-0.39014,
9.67657
],
[
0.19048,
8.75518,
6.34995
],
[
8.9778,
5.27742,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_346"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1004521203091298589592642 | 10045212030912985895926429181439901808828104067142350154847587341692426778333996309171550412895371534774672023102277226145713424401397428999337172962988381 | 2025-04-16T21:26:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.141511 | [
[
2.606333,
0.041433,
0.346117
],
[
-0.443011,
1.217216,
-2.228372
],
[
-2.178069,
-1.371728,
-5.872558
],
[
-0.889198,
-2.360964,
-1.139452
],
[
1.091442,
-2.267902,
-2.639849
],
[
1.216752,
0.695823,
-0.420771
],
[
... | [] | null | null | null | null | null | null | 6.411908 | 2.799184 | null | CO_8560184374388833049078732 | 8560184374388833049078732547441100931067063155376426780169958809768468310173992745860295105014543467994276369552703176944897870612137985558233049312872071 | 2363139879283307528466675104196967544903724047634694113563734586274671655649246800261471060022770422022900379454092725257782869781465899795927255561026504 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37072,
2.82668,
8.82118
],
[
1.63776,
7.39373,
0.15988
],
[
4.69412,
4.24785,
2.6315
],
[
5.86765,
5.70182,
0.03446
],
[
0.76756,
-0.24949,
8.74902
],
[
0.39886,
8.89828,
5.26707
],
[
9.43708,
4.79531,
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_700"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1004683700633292248199368 | 10046837006332922481993683202892556983300062231868851590363622992320009332040254157802471724869151333713388694853159220950964813157215466973378104850376502 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.859802 | [
[
-0.630385,
1.776042,
3.754368
],
[
0.719499,
-0.107772,
-0.770601
],
[
0.035029,
-0.464127,
2.598125
],
[
1.249063,
-0.613711,
-1.048881
],
[
2.822196,
-2.343688,
2.122256
],
[
-2.423742,
0.222662,
-0.07126
],
[
-0... | [] | null | null | null | null | null | null | 5.970817 | 2.981696 | null | CO_6146683580641449354579924 | 6146683580641449354579924540548299192988067681966738742088025501787656230807890794421192191165466685004584403174937641285836167101805340115820822056568290 | 6159899812861819966282652372237215214596467963590115838883687757010562885274084054332401484656181899074007706674467648527878873248431489202255841242097260 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98888,
2.83833,
9.22901
],
[
0.5293,
7.46092,
1.06877
],
[
4.22027,
3.90658,
2.51136
],
[
5.09461,
5.7284,
0.17525
],
[
0.15929,
9.18005,
8.78787
],
[
0.42769,
8.86847,
5.89368
],
[
8.84178,
5.00059,
9.16... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1834"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1004838685306945304444990 | 10048386853069453044449902091348726236512141947183717467000381923915686929016734809993572289656196489213804271257767546301048180598132347912026890852535648 | 2025-04-16T16:00:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.97692 | [
[
3.370449,
0.28629,
-2.121335
],
[
-4.80135,
0.17164,
0.126625
],
[
0.397313,
2.022271,
0.190387
],
[
-1.298579,
-3.412186,
-0.808786
],
[
-1.587573,
0.524521,
2.443324
],
[
-0.308918,
0.304548,
-1.160879
],
[
1.193... | [] | null | null | null | null | null | null | 6.43865 | 2.866294 | null | CO_1189377036355332906792650 | 1189377036355332906792650621886307974336625628778753978229462906423809382900395174411659840565821293915963257734741569221027139905271196178310855770738100 | 4184252951354200111103185552162794288645528741245061056118335487874438458357008554387408136892470799374856733913209605164514950974360207119188117293957857 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06426,
2.97877,
-0.21782
],
[
0.86806,
7.0641,
0.75963
],
[
3.91644,
3.65001,
2.92225
],
[
4.87722,
5.15563,
0.35195
],
[
-0.17929,
9.07411,
8.87989
],
[
0.00891,
8.56262,
6.14468
],
[
8.46547,
4.63213,
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_7807"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1004870305838698398073493 | 10048703058386983980734931212589443035001818819029268502834359375995533978385578760304752456836551928565453487166413867649004310722464182423938484377867458 | 2025-04-16T18:07:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.116729 | [
[
0.573285,
-2.096419,
-0.391845
],
[
-1.830179,
-0.382386,
0.075833
],
[
3.171022,
-0.388184,
0.474445
],
[
0.557947,
1.270921,
-0.847934
],
[
-5.275196,
-0.148506,
-1.343984
],
[
-0.856051,
1.581436,
1.637697
],
[
... | [] | null | null | null | null | null | null | 7.696741 | 2.881651 | null | CO_9637972131540339240370273 | 9637972131540339240370273667732098851129757358426110700142922771194021839194892049545189242954706461741857917075567891568762035821265732515082190735056659 | 9149196446215279390194972959126870715668096543608928054626875367296356059676898891046821638162912886054918837497298174689573251341640553039797699938082040 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.56479,
3.25827,
9.19997
],
[
1.15368,
7.87764,
0.05617
],
[
4.41568,
4.37813,
2.50894
],
[
5.59597,
5.84067,
0.05913
],
[
0.38619,
-0.20757,
8.53195
],
[
0.23278,
8.9563,
5.18918
],
[
9.25865,
5.30729,
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_4977"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1004896524136525560430606 | 10048965241365255604306065405278361554937116582310311757379724547506667966317284238722728923735320827049978902329141174197428927629573406195974181019536443 | 2025-04-16T18:04:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.371694 | [
[
-2.815166,
0.905701,
-1.233442
],
[
-4.082261,
1.706453,
3.026922
],
[
2.853412,
1.703647,
0.241377
],
[
3.881566,
1.378176,
1.165583
],
[
-1.086642,
-2.580706,
5.424551
],
[
-0.391345,
0.341933,
-2.348222
],
[
0.2... | [] | null | null | null | null | null | null | 6.104637 | 2.819291 | null | CO_3560021012598171394540349 | 3560021012598171394540349291180371643252873909286892653437942589992553780784908311444305219333002341626871362747410030765207652654973106423998887905017521 | 5913492916645383257083192795971941667785381753235811267572026891521146864613768272909859557870795020590275187939282941843537304094718845555447780941336337 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97501,
2.94152,
0.16294
],
[
0.91433,
7.06127,
0.90606
],
[
3.62581,
3.75354,
3.04785
],
[
4.59821,
5.17394,
0.62587
],
[
-0.21267,
9.02892,
9.24462
],
[
-0.08247,
8.54837,
6.30321
],
[
8.90201,
5.07607,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1733"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1005929089082596084981069 | 10059290890825960849810699455846354527440467511782452094704847977399520425391736770787958482370392522783583647748090512415853450548484552339281718182238204 | 2025-04-16T19:01:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.509592 | [
[
0.05091,
-1.450434,
1.120127
],
[
-2.746793,
-0.245134,
-1.311859
],
[
-4.344248,
-2.435983,
-2.70308
],
[
0.456802,
1.217629,
-5.567461
],
[
3.496324,
-4.197074,
-0.737307
],
[
1.721668,
-0.483836,
-1.035412
],
[
... | [] | null | null | null | null | null | null | 10.956732 | 3.284517 | null | CO_1182906974347351143274772 | 11829069743473511432747722777081130749407253041568320785441022258285528485196606995208934526876501159557095419371408390424792949321730332551711639445521814 | 8146543784951022996775784211169378359758095134900791173712294056610271576282946710876369901800786756652669622631617848321244030924449468173114722519454555 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82311,
2.92013,
-0.0731
],
[
0.62717,
7.20185,
1.20537
],
[
3.98788,
3.70578,
2.9395
],
[
4.55792,
5.11885,
0.48354
],
[
-0.39061,
9.01317,
9.34498
],
[
0.05184,
8.54272,
6.48459
],
[
8.86674,
5.2672,
-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_4724"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1006122080733445438548675 | 10061220807334454385486754107714678507554061727029950717015944574084919598820351797252662314069706617738290702825348967077819727614579582765217958030981143 | 2025-04-16T16:54:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.994737 | [
[
2.726086,
-3.403548,
2.676262
],
[
-1.16056,
0.051758,
-1.602996
],
[
0.080109,
1.399896,
-0.745768
],
[
-1.100089,
0.544563,
1.691731
],
[
-1.950288,
-2.24689,
-0.050498
],
[
1.027334,
0.124752,
0.370612
],
[
-1.3... | [] | null | null | null | null | null | null | 7.982373 | 2.521678 | null | CO_1890375140650057487921742 | 1890375140650057487921742844830077150929754684694081484238183772440018481993340691499514227965296213613347953417339976346667935481465893994255453182305123 | 3171436583644192806563196532608318384008156464151277039189253999087544118641518735984489980960161604140697733467212170658915943334933095913450603185939524 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.49445,
2.73095,
9.28303
],
[
0.50959,
7.31888,
1.05123
],
[
3.81136,
3.84717,
2.8707
],
[
4.64067,
5.21139,
0.01383
],
[
-0.26336,
9.19465,
8.96458
],
[
9.60206,
8.5731,
5.75707
],
[
8.74226,
5.34828,
-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_5982"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1006296993858988202042373 | 10062969938589882020423739569111616765749571282060032658322655985468500948108356368352066100197751735088866749651089260778858218724657308600916814561311640 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.853237 | [
[
0.388635,
1.438069,
2.651284
],
[
-0.530098,
0.249105,
1.021127
],
[
-1.495708,
-0.970457,
-5.07723
],
[
1.180348,
5.45523,
-1.662431
],
[
-1.787578,
0.449462,
-2.93739
],
[
-1.018457,
-0.169909,
2.559858
],
[
-0.7... | [] | null | null | null | null | null | null | 9.27868 | 2.836269 | null | CO_9007164908973423628355344 | 9007164908973423628355344504432101889463500127498949098840788599350681846985639287725450927517469103706636235157557459371706381111345882085174415696773803 | 8521823442869918770915313859977277924797414505380332662402313582640522946255364867833752526371274341504322421208896314604410609507175433734403384344016533 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75825,
2.59102,
9.42783
],
[
1.11068,
7.27093,
0.49645
],
[
4.33896,
4.00819,
2.84231
],
[
5.10355,
5.44428,
0.47199
],
[
0.13774,
9.05355,
8.58336
],
[
0.30092,
8.54238,
5.6089
],
[
9.21927,
5.16424,
-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_1215"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4957136713566873645601027 | 4957136713566873645601027764824162971916766455641108223059094453219560958692545323784836701042368269475101360297613889680050229845635414841182520751659620 | 2025-04-16T21:17:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.523683 | [
[
1.735409,
3.353815,
1.635838
],
[
4.056147,
-3.121862,
-0.687638
],
[
-0.254985,
-0.360676,
-0.247344
],
[
0.065373,
-0.342552,
3.111807
],
[
2.992992,
2.463074,
1.349875
],
[
-1.264485,
-0.860684,
-2.05908
],
[
6.... | [] | null | null | null | null | null | null | 7.684266 | 3.121146 | null | CO_1098731417176080570582463 | 10987314171760805705824636290708400055698538713038234823315390878945503525741647997018229660606730178256854440321557856037194044265293893230028551608330005 | 1335041347778805828276994595171977663242317887022009597180544130929318493818228811689831236398780240865970902456074567123654342798598855417027728258352325 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91451,
3.31663,
-0.33669
],
[
0.17136,
7.88571,
1.28379
],
[
3.93334,
4.16303,
2.9269
],
[
4.44822,
5.49102,
0.17104
],
[
9.2829,
-0.44204,
9.27743
],
[
-0.14113,
9.06391,
6.306
],
[
8.60721,
5.54376,
-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_7122"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4969255406975708029260795 | 4969255406975708029260795226006593918186156151620184324709970712662571270074818988502684474904434215269578162692955433013659687561494969996654001390591389 | 2025-04-16T21:22:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.923137 | [
[
2.56943,
-1.267831,
0.390898
],
[
0.275121,
-1.605278,
2.693897
],
[
0.882605,
4.421565,
0.204205
],
[
-0.373571,
0.618278,
3.379295
],
[
3.499907,
3.077368,
0.92744
],
[
0.381578,
0.225777,
-1.42083
],
[
-1.150945... | [] | null | null | null | null | null | null | 8.244991 | 2.907964 | null | CO_1337561897652530832141374 | 13375618976525308321413746204127676398999067603757467316850575343230778122676424989655128120410102363523905426350283493410156422446335233156866170792165139 | 10190732381392293309235791429054205291209348769673246274940050829831600157233576382538157622984491835282086704607558741069607895712977197761859572076596173 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.62353,
2.71502,
9.36604
],
[
0.82873,
7.67328,
0.1468
],
[
4.14623,
3.98815,
2.65303
],
[
4.93256,
5.25951,
-0.17817
],
[
-0.1987,
9.21287,
8.20669
],
[
-0.17248,
8.55392,
5.49474
],
[
8.4972,
5.01802,
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_6710"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4959392492532512017721579 | 4959392492532512017721579601935525520952575661645287892981495304381704411588284585599159626334605448739651910983946269683315453032125768020214530081182233 | 2025-04-16T17:41:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -452.869955 | [
[
-2.908826,
0.646301,
0.235263
],
[
2.143068,
1.732714,
-1.403963
],
[
-0.890413,
-3.684111,
1.596483
],
[
1.195772,
-0.47953,
-3.364904
],
[
2.735697,
0.253699,
-0.632769
],
[
0.116067,
-0.943396,
-4.153196
],
[
-6... | [] | null | null | null | null | null | null | 7.209802 | 3.365437 | null | CO_1268042900907478425606343 | 12680429009074784256063433052781999725388303169386502332392035413538292972768009553627993138080482470462168964714488003813336644842839496463165216939214992 | 11440615690407876955011435381861561508519496690607231491524625139459365001277969264230874122435948730878094464680613712735845309414239054655146515210550951 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.53805,
3.30221,
9.14717
],
[
0.9851,
8.08206,
0.69966
],
[
4.347,
4.27059,
2.6201
],
[
5.29711,
5.94485,
0.17192
],
[
0.06827,
-0.19886,
9.07039
],
[
0.19092,
9.31807,
5.84658
],
[
9.05752,
5.72536,
8.743... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6140"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4963047813314087347829326 | 4963047813314087347829326549748391056590989793561551098807942105537951741533865348648684444977693279080099933333615875620182840184896867641793936798195102 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.829693 | [
[
-1.001147,
-0.47388,
3.364824
],
[
-6.565288,
-0.878534,
1.613144
],
[
-0.873665,
-3.653409,
2.975502
],
[
2.947003,
0.610672,
-2.194662
],
[
-0.617908,
-0.558878,
3.639557
],
[
-0.533332,
2.370212,
3.901919
],
[
-... | [] | null | null | null | null | null | null | 6.817409 | 2.874702 | null | CO_4702625265757767392761502 | 4702625265757767392761502322345606313212124030800021130932395066957292018855019807174405983838545072051393859012816768515060724586478948239529048211846307 | 5543127151317706553166814124749305854999959155847015531733156933905140734812076434999700004712893878008403556992360801084986131316403973372747466454651124 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.68005,
3.32932,
-0.23215
],
[
0.13217,
7.79383,
1.08965
],
[
3.75957,
3.91746,
3.00086
],
[
4.25474,
5.32922,
0.4439
],
[
9.5613,
-0.14625,
9.25265
],
[
0.0134,
8.91136,
6.24436
],
[
8.43605,
5.56321,
-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_3475"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4965393838345886314526675 | 4965393838345886314526675481392112050306340744132158523409252211022388625797354036528415919526803057658840849464238837383133564845676598429013484966220119 | 2025-04-16T20:04:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.553419 | [
[
1.375975,
2.909428,
2.880716
],
[
-3.439676,
-1.660333,
-1.089131
],
[
1.598635,
-0.511629,
0.028261
],
[
1.825047,
-0.297588,
-1.299444
],
[
-5.211326,
2.994147,
-2.546014
],
[
-2.104371,
-5.586899,
0.637878
],
[
... | [] | null | null | null | null | null | null | 9.207125 | 2.983206 | null | CO_2835196019911565724934366 | 2835196019911565724934366488910451087302978149374282322793297259628111855868942112770502160343359206152698470757563927797961400035691857338745324860198545 | 8009408416036759056461108539546335209621906272759669292087622885419112648192052579254179257935601969909171342160287107180172346645304265163397851312206274 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.046,
3.07983,
9.03152
],
[
1.26091,
7.80872,
0.25449
],
[
4.43948,
4.39799,
2.81947
],
[
5.33939,
5.83209,
0.24081
],
[
0.47637,
-0.29085,
8.84819
],
[
0.20396,
9.16499,
5.54533
],
[
8.86257,
5.28655,
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_2535"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4946303453520798260822873 | 494630345352079826082287392648480695423227067788428765546900379962445374000168080168422221891856539002082225278040133208371676311738912134769112893914669 | 2025-04-16T16:56:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.729636 | [
[
-0.398737,
-0.93951,
1.33149
],
[
0.805909,
0.465722,
1.675417
],
[
3.465348,
-1.752068,
-5.06669
],
[
-0.941031,
-2.016816,
-0.944507
],
[
-2.257749,
-3.046743,
-1.490661
],
[
-3.860861,
-0.274665,
-2.815717
],
[
... | [] | null | null | null | null | null | null | 6.383551 | 2.891659 | null | CO_1044063538985422318600921 | 10440635389854223186009210498750013922308704973993543583059569863010690456193901757781475027632811396434349849218748434186265435859181646313440631570909217 | 5979120438929519580877654083879376350286843086655384332943168082888151718390426911244378122903366650910748580601148906548675990902453747136793989438305982 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06339,
2.7264,
9.2045
],
[
1.25967,
7.0715,
0.70872
],
[
4.05992,
4.08566,
2.78722
],
[
5.2394,
5.56532,
0.35106
],
[
0.50849,
8.97161,
8.8375
],
[
0.38979,
8.73824,
5.90079
],
[
9.50171,
5.19954,
-0.5738... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7927"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4948964361669697218146622 | 4948964361669697218146622765937979889115094328665696559184611483301244461963957462952976798480296871978158400165763351105565620344732849239252143308985427 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.556598 | [
[
0.439785,
0.203208,
-0.146622
],
[
3.286524,
-0.866713,
2.976018
],
[
3.190878,
-1.278688,
-2.22837
],
[
1.396075,
-0.518488,
-0.277111
],
[
-3.800626,
1.224368,
-2.562595
],
[
-5.613649,
1.823352,
-1.075241
],
[
-... | [] | null | null | null | null | null | null | 5.999484 | 2.937924 | null | CO_1201947487216325113301287 | 12019474872163251133012878002530122376688395673103600117476217997042574737175195339352889154467841694235599982420728067142723177821500407131331979805168406 | 4273646105524114329494229330508212373397842661069671960940978943717041075663033303550883668959301944566519310099376602839334810140331399728647106941502496 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91167,
3.24369,
-0.10874
],
[
0.62992,
7.43826,
1.24489
],
[
3.79787,
4.39712,
3.28061
],
[
4.61407,
5.53872,
0.522
],
[
0.24076,
0.13088,
0.04153
],
[
0.05079,
9.11044,
6.46025
],
[
8.95695,
5.62633,
-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_6484"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4952633162050697215380231 | 4952633162050697215380231671458545007457334118492477394039515794928355090197214454006898156333207219374252108893670459344301168085976525099992939195859059 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.722939 | [
[
-0.5796,
3.549788,
-1.350968
],
[
0.762924,
3.760548,
4.119844
],
[
2.320085,
-0.439256,
0.356209
],
[
-1.63711,
3.758698,
2.012221
],
[
-1.706386,
-0.423776,
-2.038697
],
[
-2.714934,
-1.657868,
-0.611838
],
[
-1.... | [] | null | null | null | null | null | null | 6.378774 | 3.138003 | null | CO_1119216645633579713466590 | 11192166456335797134665907676315150943208136911384164050311564134092292321981237444942709995419731319288265920146081658073749138269387374301656131389208839 | 9453628353360572552417514049511218422155061144446358938649466687754659878481787882150309144820048001068821269001431557544425950275846190490445103199505551 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23637,
3.18547,
-0.22747
],
[
0.4551,
7.26122,
1.1815
],
[
3.88193,
3.86995,
2.93936
],
[
4.84628,
5.24954,
0.27229
],
[
-0.04218,
9.09873,
9.19686
],
[
-0.10887,
8.71337,
6.14208
],
[
8.59646,
4.95062,
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_4179"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4960843954491967695617570 | 496084395449196769561757028153438073311360143662455483860586008538539284398321577698660701432176488745453316944946084386207517788716365303229042857132992 | 2025-04-16T20:29:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.702289 | [
[
3.973876,
-2.720571,
1.458332
],
[
2.933022,
1.206123,
0.767987
],
[
5.202713,
-0.858016,
-1.769303
],
[
0.848426,
-1.437379,
1.062652
],
[
-4.140848,
4.07584,
-2.004737
],
[
2.629523,
-0.994713,
1.620815
],
[
-0.1... | [] | null | null | null | null | null | null | 6.788006 | 2.887217 | null | CO_2672282587391091925585302 | 2672282587391091925585302949504661332290550935952358691295005728447191688740975277209362108530270120960203087592244946873152505815335018312915370654793184 | 7669511948371412776487746907051723282599068104028295555378265312064724599448049420555571823156338690318879054822415141170185081948044334535633543409886550 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14129,
3.34917,
-0.43339
],
[
0.6747,
7.69395,
0.6895
],
[
4.10421,
3.90343,
2.62001
],
[
4.97758,
5.37162,
-0.0347
],
[
0.35178,
-0.36134,
9.12645
],
[
0.0721,
9.13446,
5.59024
],
[
8.84055,
5.04996,
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_6977"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4960354604446659419311543 | 4960354604446659419311543420049378233708350338316900654818516095157024664156810025234467470543909430612966717524671989841624236820236581445742842135034745 | 2025-04-16T18:22:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.414416 | [
[
-1.028425,
-0.334112,
-2.245498
],
[
0.968549,
3.627436,
-2.260061
],
[
-1.542625,
-0.236565,
2.944242
],
[
-0.250571,
0.284394,
1.619199
],
[
1.200331,
-0.489688,
2.107924
],
[
0.03649,
-1.161962,
-3.386767
],
[
0... | [] | null | null | null | null | null | null | 8.395697 | 3.02508 | null | CO_8474115485177063858751696 | 8474115485177063858751696841960661982068273168507290937979499183826256677409040417354128082161711434078553595541705067723378627008932268611246069462404475 | 5387520071046182755033456065715364515111230616138036393256680484070120974416682066679355827615104551406430846092998305861676733371307353216236236581839651 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89672,
2.9163,
9.26488
],
[
1.03526,
7.46719,
0.74991
],
[
4.28693,
4.07566,
2.64535
],
[
5.14484,
5.67593,
0.19259
],
[
0.36953,
-0.46628,
9.04773
],
[
0.05473,
8.89354,
5.83729
],
[
8.82076,
5.16513,
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_1871"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4960704145579030745441147 | 4960704145579030745441147315481655622140690733134431312628901126486737704381304016836398839708063484150030760599604064220583988856716770078233176673219738 | 2025-04-16T18:55:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.970331 | [
[
3.258438,
-1.060046,
-1.841318
],
[
-1.536139,
-2.24803,
2.899602
],
[
4.129572,
-2.574716,
2.676364
],
[
-2.564272,
0.030535,
0.72558
],
[
3.400042,
-3.083739,
1.744537
],
[
-1.15387,
1.022429,
1.569376
],
[
-0.89... | [] | null | null | null | null | null | null | 11.168613 | 2.966361 | null | CO_3660389889931899660088330 | 3660389889931899660088330927493051606100499168009432187584502000966301897128007526610386575620654604498667855456935839897532239707235148550820061032587872 | 11736824568664425009007384821726792513292859567347750216050240409293640114750029367088342674774571333271049621333075461820167661419114693487749513166056295 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4952,
3.05722,
-0.33221
],
[
0.99576,
7.11552,
0.65433
],
[
4.3624,
4.00871,
2.6605
],
[
5.52072,
5.44283,
0.22296
],
[
-0.15115,
9.1191,
8.89039
],
[
0.15827,
8.75986,
5.90203
],
[
9.10411,
4.4066,
9.242... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5797"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4960639442803794976352505 | 49606394428037949763525051478249518706495186271328300093980557975669283629433996148322238957506963681663405638042012447383561310875704454406256671473024 | 2025-04-16T17:54:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.337365 | [
[
1.155461,
-1.514288,
-0.466308
],
[
-3.552019,
-3.439937,
-1.320213
],
[
1.718621,
1.380109,
-3.123013
],
[
-1.988272,
0.861586,
-1.531156
],
[
2.593643,
-2.364482,
1.347286
],
[
0.303324,
3.485071,
1.288196
],
[
1... | [] | null | null | null | null | null | null | 6.641249 | 3.178214 | null | CO_8706298336018034187133913 | 8706298336018034187133913516331534167281926925473198531567779452752759452978748233018847307118130728337482595537427687919762701357014489868587358980053970 | 5524280753943488272025516250525609257714901532371287094015678196575911406156990571345625093977703553241843059091654645475563097355631978658424017894806331 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9714,
2.91284,
9.12884
],
[
0.94761,
7.56996,
0.5524
],
[
4.46424,
4.32292,
2.63045
],
[
5.36721,
5.77406,
0.12368
],
[
0.08813,
9.24304,
8.39014
],
[
0.15591,
8.78698,
5.39417
],
[
8.88052,
5.05845,
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_7486"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4951929420129543442385600 | 4951929420129543442385600128631851042673987799957749371128787316947116762520631106837955515738098038073109673060443917413398685935883695992050919249093484 | 2025-04-16T15:18:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.360784 | [
[
2.278176,
-0.400576,
1.665326
],
[
-0.106947,
1.723733,
0.493758
],
[
-0.880489,
-6.406994,
3.34877
],
[
-1.194263,
-3.146166,
-5.206475
],
[
0.172918,
-0.396508,
0.733533
],
[
0.215924,
0.826039,
1.719116
],
[
2.5... | [] | null | null | null | null | null | null | 7.282794 | 2.654536 | null | CO_2346560033145782127142442 | 2346560033145782127142442302030096683910329312862850020266427746482991959989243114626821386699657923055435463235062828595818481988337962360808489916543867 | 774508046111179253951625792940779244974749378986818866323679049790880804159596115533489942888301263095446038630210351566627726731458982737544600835500166 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.49824,
2.82521,
9.02461
],
[
0.66166,
7.5114,
0.7027
],
[
3.93398,
4.38761,
2.79749
],
[
4.76383,
5.72624,
0.24613
],
[
0.07881,
-0.47149,
9.09422
],
[
0.133,
8.56745,
5.621
],
[
8.52228,
5.03936,
8.67106... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6675"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.