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_6404118509515005664182662 | 6404118509515005664182662187306974756538613893955132181127693014961994779865043423673883727635556546710372364264243497931301727792374154694570245925723000 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.903503 | [
[
-1.495584,
1.729783,
4.966583
],
[
-0.240065,
-3.072658,
-4.354113
],
[
-0.524101,
3.171635,
3.080893
],
[
-0.428672,
0.644068,
-3.383265
],
[
1.021765,
1.729129,
1.262808
],
[
0.637889,
-2.182908,
1.555948
],
[
0.... | [] | null | null | null | null | null | null | 7.741676 | 2.916074 | null | CO_9200066679613658605895743 | 9200066679613658605895743380277275633243155943577606220065861395154133653875746711754920549136588024855006298094400737970552786699168508704198422905842095 | 8244365538274275862594883226951931510606945715193331587722742462130581082395084555274040603459345636280587235022163407936299395522709920673473723407426349 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24369,
2.83182,
9.18221
],
[
1.2154,
7.63849,
0.30839
],
[
4.31074,
3.98131,
2.69742
],
[
5.39009,
5.51498,
0.44517
],
[
0.3476,
-0.46823,
8.85838
],
[
0.24934,
8.7762,
5.44553
],
[
9.12823,
4.90664,
8.75... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4314"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6404438159391544742007178 | 64044381593915447420071784058662553252464171047251459692528024906603128592493219153615924057443717265810737973147293993897427309816970017263866207746490 | 2025-04-16T15:43:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.134755 | [
[
4.306709,
-1.534234,
-4.193098
],
[
-4.448327,
0.697958,
2.984376
],
[
-1.412531,
1.257376,
1.111327
],
[
-6.192165,
2.909251,
4.292274
],
[
-2.505535,
1.757149,
1.502285
],
[
2.27282,
2.921608,
-1.277916
],
[
0.37... | [] | null | null | null | null | null | null | 8.139076 | 3.106837 | null | CO_1232241305573017831044161 | 12322413055730178310441611840940635574823652529909080945040284947068720001509147662372838155561571873499922057634115593117162330336539297966245822822818971 | 3869135647977007262633287143172847803632140491657807014687550286822251893234013074282332036436042283390525183441577398511412991438783283373613830546462642 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96706,
3.26631,
9.34432
],
[
1.39002,
7.95716,
-0.23084
],
[
4.40098,
4.49148,
2.47418
],
[
5.62061,
6.10517,
-0.02554
],
[
0.54186,
-0.17293,
8.27586
],
[
-0.02008,
9.15012,
5.07931
],
[
8.91751,
5.65002,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5018"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6399093015255285604717994 | 639909301525528560471799480477486400766205957416378699786248423431611719216935904514455336457658614169874845234429184546676095450276321489682294272377362 | 2025-04-16T19:02:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.656456 | [
[
-4.064921,
1.256592,
-2.997978
],
[
3.449004,
2.077321,
-2.300514
],
[
-2.500292,
-3.462088,
-0.730656
],
[
3.068731,
-3.04059,
2.028271
],
[
-1.401968,
-0.439304,
-1.293258
],
[
-0.191997,
-2.84261,
2.525633
],
[
... | [] | null | null | null | null | null | null | 7.530539 | 2.884994 | null | CO_1162452353571273283853566 | 11624523535712732838535661049901999567465965931000299835032443369606739433665469644262361001810077668701992910428569515209235044124043270442575088234289247 | 6140687463959708631640196854088009119621291152647651787110732150727738662549234158209690662657879596951416850538775172654764440934213466607760232000985322 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13447,
2.93073,
-0.1679
],
[
0.32689,
7.33438,
0.95702
],
[
3.96548,
3.83774,
2.8065
],
[
4.59318,
5.18349,
0.14841
],
[
-0.30527,
-0.47359,
9.51347
],
[
-0.01032,
8.62931,
6.14421
],
[
8.46634,
4.48192,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5238"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6375415733064673302587704 | 6375415733064673302587704505155020996959732017750292907789056380851811622019708816311805429988989374486905102009917698717467023358335369088173640816536256 | 2025-04-16T17:29:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.637283 | [
[
2.673819,
-2.725383,
-0.002149
],
[
-2.428166,
-2.011966,
0.921951
],
[
3.118166,
3.3569,
0.300302
],
[
1.988413,
-1.198794,
0.60059
],
[
-1.391664,
-1.091473,
-1.82227
],
[
1.871575,
-3.818947,
2.766561
],
[
0.973... | [] | null | null | null | null | null | null | 7.119105 | 2.822641 | null | CO_2991246688491469668362628 | 2991246688491469668362628339970077277575853099173834271304748060539328704291971205648695286925599851513835534255134283643111571785701087957271169613679091 | 5714383482317242684550128306912883045096883453197112838805820831206509978395760374026903232322102544527589640176880573627460802039164633473234495809064037 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82617,
3.94209,
-0.35964
],
[
0.78805,
7.96376,
0.58325
],
[
3.96393,
4.48441,
2.9756
],
[
4.67327,
5.97422,
0.11599
],
[
-0.3311,
-0.10011,
9.13937
],
[
9.45365,
8.81225,
5.42778
],
[
8.29651,
5.41634,
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_8183"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6378120548143547808896971 | 6378120548143547808896971610186575504000655450685042457467358066893414543568028596282524439189095539601719623593087500877248061146876512026363429953421216 | 2025-04-16T16:56:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.72694 | [
[
0.072272,
-2.888944,
-0.103309
],
[
2.41181,
3.82226,
0.886643
],
[
1.865062,
-3.111979,
-2.608073
],
[
1.495311,
2.186824,
0.423733
],
[
-0.5692,
0.356654,
1.863593
],
[
-0.523379,
-0.784758,
-0.764351
],
[
1.2825... | [] | null | null | null | null | null | null | 6.618298 | 2.529241 | null | CO_4008882299055354649515414 | 4008882299055354649515414644714447934076424707178041598874419305709030403583152817852599118989649271601351358387925619673187850460253419038484748417812614 | 8184390948988601192027854648666608280028395303703042207029476558705711930159389956630107221463232346366821500075360737982245411930927200259692186435138228 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84424,
3.93993,
-0.37302
],
[
0.57442,
7.8218,
0.56696
],
[
3.99127,
4.6082,
3.05536
],
[
4.62056,
5.99321,
0.09672
],
[
-0.27745,
-0.13401,
9.07317
],
[
9.39313,
8.82622,
5.41273
],
[
8.3672,
5.41837,
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_8176"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6388751893510331750913894 | 6388751893510331750913894087425718674213350401140902019757940453650102254065455787999751776210495498080337242021696529541067606056721017693585750661631337 | 2025-04-16T21:51:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.810276 | [
[
1.389616,
0.885899,
-0.798679
],
[
0.905666,
-0.133555,
0.231387
],
[
-3.100852,
-1.096121,
-0.295067
],
[
3.643062,
0.936559,
-0.086908
],
[
2.786485,
-0.665214,
0.074373
],
[
0.875775,
3.098389,
0.803786
],
[
1.8... | [] | null | null | null | null | null | null | 9.089079 | 2.741369 | null | CO_6482791538843342326746859 | 6482791538843342326746859508681175292125607170883110831239770176197847446625772796815483435747694456870077585239746546365212956074839198404025371807520812 | 8782233628998746546030091442862024938988200905193720721648705736189001913400400500801264190500402286611148977779076267426038009703927635960449016518987381 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16828,
3.12719,
-0.22253
],
[
0.61573,
7.31925,
0.9304
],
[
3.83165,
3.9496,
2.90476
],
[
4.74256,
5.15826,
0.23618
],
[
-0.06405,
-0.53405,
9.68021
],
[
0.2304,
8.67781,
6.2909
],
[
8.93616,
5.26257,
-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_2217"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6389043697541573677130960 | 6389043697541573677130960785135555475241384589772765410143702687915315488170244246984865174845419880081217962685983023813875330516615713846155124843275487 | 2025-04-16T17:45:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.292386 | [
[
-1.796656,
-0.044724,
-0.284352
],
[
-0.438975,
4.004397,
3.030477
],
[
2.745713,
0.096641,
-0.919317
],
[
2.352993,
-0.680897,
1.542177
],
[
-0.471559,
0.335685,
-2.330522
],
[
-0.451281,
2.203279,
3.66171
],
[
-3... | [] | null | null | null | null | null | null | 6.252536 | 2.551732 | null | CO_4602845645375927215005726 | 4602845645375927215005726570759570339843606183436311049009669845236938596306034753205919636108182001425391799052402293793919766148918500944421506857996742 | 10025353822438210049716668174535522835303461617295286143611626511670374698828028462487409864961754219133262021368007206664616402441181173329477710645127931 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.61079,
3.86106,
-0.27024
],
[
1.26041,
7.92904,
0.38908
],
[
4.04591,
4.37249,
2.76981
],
[
5.13089,
5.98954,
0.22314
],
[
0.142,
-0.05845,
9.11291
],
[
0.11481,
9.12054,
5.5671
],
[
9.01956,
5.57068,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1489"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6407565738264803172233449 | 6407565738264803172233449117974051764902405178933421288617081133496602570926964312014236016123456274825587213551547069463928279993731262499749893604905167 | 2025-04-16T20:04:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.710718 | [
[
1.967884,
-0.01071,
-2.116953
],
[
-0.468853,
1.180793,
-0.304313
],
[
6.002566,
0.554586,
-3.672904
],
[
-1.291434,
-5.024478,
4.408043
],
[
-1.842116,
0.048257,
-1.086305
],
[
-1.168586,
-4.8473,
1.168433
],
[
2.... | [] | null | null | null | null | null | null | 7.432369 | 3.1462 | null | CO_2201030866935385614736030 | 2201030866935385614736030674271333831198069169598717989402342956184021720518140732179422430775195475517701575964041969532642988950551486936047561793404477 | 10298968396989915183106526663309884218084724983173396499513946521833364965900752466084230100907214263620680866831216396169062704148502438908463582620256993 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.50395,
2.75997,
9.14469
],
[
0.68424,
7.7234,
0.16422
],
[
4.03478,
4.23915,
2.71955
],
[
4.77792,
5.7664,
-0.24429
],
[
0.06039,
-0.37005,
8.57593
],
[
0.20396,
9.10141,
5.26836
],
[
8.47795,
4.98703,
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_9244"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6409471328426484224928066 | 6409471328426484224928066289967416314388398444048459551278315800862676023715129434047263702594349341219818064781476813487603864803885797565547684496288476 | 2025-04-16T16:25:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.802624 | [
[
-5.09063,
-3.030563,
1.067713
],
[
0.944326,
-1.40046,
2.521145
],
[
1.405618,
-0.146671,
0.335765
],
[
-1.523481,
1.453015,
1.800041
],
[
0.052955,
6.091337,
-0.485977
],
[
2.24986,
-2.56604,
-2.758959
],
[
0.0210... | [] | null | null | null | null | null | null | 6.765559 | 2.79443 | null | CO_4701884430054468533241706 | 4701884430054468533241706995171581663557029976185562056314498123172458637239588925498668185606413722287466489533545835515984754114232959105695172302034822 | 9284895401997395868454472335481090283214359901040051392067971059461295330979371738351183606485176564630262665081134702794770201579801353018879833943744152 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21306,
3.71721,
-0.1809
],
[
0.46095,
8.00444,
0.51248
],
[
3.90546,
4.25641,
2.62148
],
[
4.81828,
5.75351,
0.06904
],
[
-0.30003,
0.08213,
9.60055
],
[
0.0403,
9.36607,
6.18406
],
[
8.43156,
5.35196,
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_7640"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6409452980323654570810773 | 6409452980323654570810773653172308559803633541177048681049086953288218994021984949466853288198999315415288091507136657494142108264925461020757054788975313 | 2025-04-16T16:42:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.911983 | [
[
-1.949882,
4.041085,
-5.098622
],
[
-0.583636,
-4.938222,
-1.760371
],
[
0.067119,
1.417203,
4.840476
],
[
0.334881,
-0.085222,
-0.531982
],
[
-3.358706,
0.525936,
0.184921
],
[
0.619202,
-1.963061,
0.193472
],
[
1... | [] | null | null | null | null | null | null | 9.617575 | 3.081698 | null | CO_6148510339583513119238099 | 6148510339583513119238099969038717084071721167510759648690754792512728349914129258255170010110049211307127632608399477074282460192279811730778353753890606 | 10789301617542374116697019504217729052023375623284965235217868953254280951827489692008556685377267334056371233706835649646481330067146871873400292586228196 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.56359,
2.50951,
9.28534
],
[
0.98471,
7.63099,
0.28464
],
[
4.26671,
3.63914,
2.35479
],
[
5.38537,
5.18132,
-0.05563
],
[
0.15377,
9.25277,
8.12673
],
[
0.02299,
8.606,
5.38655
],
[
8.88718,
4.99663,
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_6298"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6405286209348608548860093 | 6405286209348608548860093819502255605391233190439368950621848601789512063535971074378393380939122079248018360278082765275821178787255679060363626551254508 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.541745 | [
[
4.084197,
1.768373,
-0.505275
],
[
-0.515041,
-2.40352,
2.513801
],
[
0.006767,
-0.920114,
-1.037819
],
[
-0.986627,
-1.517416,
2.459117
],
[
-5.275476,
-2.267214,
0.43587
],
[
1.847632,
1.772003,
-2.104003
],
[
2.... | [] | null | null | null | null | null | null | 7.117596 | 2.797233 | null | CO_3684963638574300262814126 | 3684963638574300262814126524286627816383551278874259203981505262862712041784717563226927338918701135470086479840167143465740554983488521480027265034950730 | 5323558113911298423969581217971647381881579608687964462186314043988772347229964507999333261368861255648203622485695134197487413240096078683833333377221297 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.21936,
2.18708,
9.3643
],
[
0.32891,
7.03991,
0.84
],
[
4.03916,
3.69835,
3.02689
],
[
4.62242,
5.0428,
0.19022
],
[
-0.29466,
8.81311,
8.82592
],
[
-0.28625,
7.93507,
6.12492
],
[
8.18344,
4.46268,
9.239... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8893"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6403993636544998467220383 | 6403993636544998467220383085631857335306390926040222522487974482834823806267242230720523168746103497406488337640063436281121138783766564779256549862606807 | 2025-04-16T18:21:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.359896 | [
[
-1.464519,
-1.488684,
0.226044
],
[
4.047519,
3.068076,
2.316886
],
[
4.662424,
-1.255307,
-1.062235
],
[
4.60175,
-0.89171,
-3.086853
],
[
-1.236197,
1.562831,
-1.795785
],
[
2.80582,
-5.404684,
1.987806
],
[
-0.0... | [] | null | null | null | null | null | null | 7.171347 | 2.817248 | null | CO_1021616407338713365350427 | 10216164073387133653504272400620857437641390268219581130650972248926497655847258940267084096949467206078970928628300613028608553415319219366978645110945127 | 11974868396706626785736626629063461075063113451197014489032106561717462542155820779893792115952171210077095422505708172658069120037211088095415964557025600 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34031,
3.23949,
-0.34451
],
[
0.77822,
7.34439,
1.27898
],
[
4.01828,
4.02694,
2.85837
],
[
5.10882,
5.52228,
0.43509
],
[
0.01996,
9.07593,
9.20958
],
[
0.19601,
8.74426,
6.31419
],
[
9.32105,
5.34074,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5432"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6408032004628867094024922 | 6408032004628867094024922226581429754995977064425901044843324746493435006092111097853049651697739184602630494759347877673315852680506193612030645152416265 | 2025-04-16T21:04:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.430943 | [
[
-1.079721,
-0.139801,
-0.251165
],
[
2.711993,
1.058574,
0.07688
],
[
-3.664123,
5.914818,
2.767176
],
[
-0.161399,
3.554434,
0.837115
],
[
1.321909,
0.020174,
-0.163219
],
[
1.479678,
-0.289246,
-0.78155
],
[
-3.1... | [] | null | null | null | null | null | null | 8.686039 | 2.726118 | null | CO_4828759661681202279681711 | 4828759661681202279681711003739955489291374085500996526355282806260312358171701233770450577810143955651989874878469702345395502750945508424768496704726067 | 6312522321756149524356048749188886643534617058244708605458574076552976610487282981133145017410352621014938758188101715182760993862678900657853421564059497 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47134,
2.84805,
9.26157
],
[
1.53373,
7.57648,
0.25183
],
[
4.80839,
4.11733,
2.51589
],
[
5.81563,
5.59515,
0.03484
],
[
0.74273,
9.15346,
7.9733
],
[
0.37075,
9.10116,
5.21315
],
[
9.44869,
5.15562,
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_677"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188905293412182251438185 | 11889052934121822514381855539511001117569832314138414324620574872395892368951311113336577309142214941043199464079832757000987228208874004289671883892941637 | 2025-04-16T18:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.445162 | [
[
1.600231,
-0.204155,
0.70493
],
[
0.881941,
-2.521932,
2.343172
],
[
-2.221861,
0.268798,
3.622107
],
[
-2.305777,
4.780103,
2.055432
],
[
1.783974,
4.309647,
4.012518
],
[
3.002763,
1.859722,
-2.149722
],
[
0.2960... | [] | null | null | null | null | null | null | 7.508402 | 3.081868 | null | CO_5347804154429315768869717 | 5347804154429315768869717629665718125122490337958510509365515162345756921962514563699721337203388864405121331926747004882724080721239152292112533023690030 | 6312133262775904850437197976529682668827282058241833534827737261772736290391470299671837496235545515726225780160243878667247686508675651116497883584435218 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76552,
2.50062,
9.4106
],
[
0.13805,
7.5749,
1.1879
],
[
3.94649,
3.80639,
2.74846
],
[
4.91628,
4.9428,
0.10758
],
[
9.43187,
9.10064,
8.7832
],
[
-0.08849,
8.3904,
6.3577
],
[
8.93285,
5.42252,
-0.46239... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2352"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189369716491747685231450 | 11893697164917476852314502639115093658681555086332055920651698397733875304228095868030213675373732518150845784504334141273632722976799917015399574033322861 | 2025-04-16T17:18:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.546165 | [
[
-1.79083,
0.506971,
2.337411
],
[
-0.551791,
3.629932,
-0.189726
],
[
-1.78868,
0.436676,
1.148578
],
[
1.268493,
0.344785,
2.736731
],
[
-2.31559,
0.135646,
1.373887
],
[
-1.630705,
-0.373078,
-0.56955
],
[
2.2016... | [] | null | null | null | null | null | null | 5.849367 | 2.707827 | null | CO_1316596920955646522769271 | 13165969209556465227692713469045434885203726352833406253278548443907192010408664608011496336708232995154701407846277390340867312740508849191943648663491042 | 13077763439097334946155447625526204467148688271751315851190942623073576210120379019508424641807218503199814207395570346781011095637992730573652822499060808 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13819,
2.89408,
9.09093
],
[
0.95358,
7.83977,
0.21206
],
[
4.48876,
4.23313,
2.73943
],
[
5.2793,
5.55311,
0.01042
],
[
0.10144,
-0.14964,
8.67934
],
[
0.0838,
8.96079,
5.26163
],
[
8.89587,
5.22808,
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_9893"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189363034993480466192873 | 11893630349934804661928736988156422321982564628227920575412112535126442133400794503313033672879359847698157918476666293681905621805103827875477288487609846 | 2025-04-16T18:42:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.13469 | [
[
-0.018933,
-0.553348,
1.094396
],
[
-0.577707,
-0.278119,
-3.339692
],
[
0.410916,
-0.830007,
-2.248161
],
[
-0.538392,
2.888555,
0.265364
],
[
-0.044143,
1.601809,
1.915148
],
[
1.657034,
0.88156,
1.071812
],
[
-2... | [] | null | null | null | null | null | null | 7.921945 | 3.057238 | null | CO_5887542205035812217178223 | 5887542205035812217178223069419884375081071851443628602287275315755714820658952245311453656968127170257632935996216403824489095804634626760244576448761008 | 10650118163898853397494049971247431290136778384631187122120432723883584158575838241339231248605407765734824958806767352303014732278672869704824395177493731 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1288,
2.76368,
9.27464
],
[
1.26308,
7.57154,
0.69712
],
[
4.19635,
4.06632,
2.71702
],
[
5.25724,
5.43287,
0.15788
],
[
0.38648,
-0.40687,
8.95463
],
[
0.27148,
8.70166,
5.69939
],
[
9.28675,
5.11386,
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_4296"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189355200638232277197986 | 11893552006382322771979866588614436084191502446324433516824225431517513745951883539220126718391277876830145896386591228074096238269400065500470727990270545 | 2025-04-16T16:45:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.350226 | [
[
-2.6146,
-4.020016,
2.483979
],
[
0.711141,
1.40461,
-4.046143
],
[
-2.746043,
-0.540997,
-1.864958
],
[
-0.304661,
-2.149475,
-1.07679
],
[
4.558898,
-1.649924,
0.596353
],
[
0.802432,
-1.821107,
-5.981567
],
[
-3... | [] | null | null | null | null | null | null | 6.448077 | 3.180766 | null | CO_6161186779782737838095828 | 6161186779782737838095828244040155506118307538041646765770385349018331589070841496476574569141271894776719387592183154866182398631085046139236448595990232 | 4020122884407130863431820188426493046358776899075123804790344991898124512308989035380223823467615178284446240606837549708028869436676929679043241628015130 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24404,
3.18992,
9.40664
],
[
1.21624,
7.47473,
0.27447
],
[
4.19904,
4.00204,
2.80019
],
[
5.16379,
5.65403,
0.45362
],
[
0.29194,
9.15025,
8.09202
],
[
-0.20259,
8.8714,
5.46121
],
[
8.95315,
5.19637,
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_2696"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189216756556175553159262 | 1189216756556175553159262428630794814160800166113064501495824114216628512924276283267329480836468560654580682463814080427817171422803342451002797448085623 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.386682 | [
[
1.946856,
0.950387,
4.523879
],
[
0.903905,
0.055532,
-0.737649
],
[
0.102965,
-0.023428,
-1.476068
],
[
2.94191,
4.698121,
-6.146032
],
[
-0.790932,
-0.737064,
2.750693
],
[
-1.011205,
0.711878,
0.387088
],
[
1.62... | [] | null | null | null | null | null | null | 8.276526 | 2.952615 | null | CO_6314874210337126833288359 | 6314874210337126833288359081828764152929356844846533066804379806114652270824487078981945560637968570088561622387114052280978824574444516920783569971972053 | 12109855540064688840895241711958860795263926364790601785162860791171635984110398651271875104766439338086005775119224194064486525729675634968030229781455533 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99918,
3.1577,
9.28726
],
[
0.9285,
7.68489,
0.47042
],
[
4.43928,
4.27844,
2.64404
],
[
5.29785,
5.89154,
0.23021
],
[
0.40885,
-0.23714,
8.86384
],
[
0.24962,
8.8619,
5.4712
],
[
8.74727,
5.31985,
8.573... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8028"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189722467406547985587679 | 11897224674065479855876799793629468637940577588292269247636450514213094181174480787252929356533230186684203116736513188124540809633377086765353448284002929 | 2025-04-16T20:03:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.914813 | [
[
6.24963,
-3.984394,
-0.339192
],
[
0.367409,
-0.484299,
-6.120518
],
[
-0.629482,
-1.133844,
2.219228
],
[
-2.586777,
1.645457,
-0.906922
],
[
-1.357077,
3.480189,
0.5999
],
[
-1.176867,
-0.983213,
-0.991994
],
[
1... | [] | null | null | null | null | null | null | 8.610586 | 3.223199 | null | CO_9074384868252875208255873 | 9074384868252875208255873504772006563305428204440348413321801451215967386294203717643976756448039544531268738114139228637255553353181644586637211900954273 | 4047505523246011095761534444667137514260064130022770129354864675457186997798663687845707044562335947959733064143602995983838977582097149852811860431789060 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95599,
2.56425,
9.10281
],
[
0.92022,
7.22638,
0.4015
],
[
4.25439,
3.84356,
2.58648
],
[
5.27152,
5.16294,
0.20313
],
[
0.11896,
9.07337,
8.32233
],
[
-0.06897,
8.72445,
5.38916
],
[
8.77774,
4.74775,
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_6316"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189713058512318235016111 | 11897130585123182350161113117777857085145847219088745547682902775859213925713150134315329419511130984087517669116092158408829424277498133610382150575088449 | 2025-04-16T20:03:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.591337 | [
[
4.737882,
-6.303184,
-0.725453
],
[
2.125061,
2.754972,
0.660887
],
[
0.615986,
2.277572,
-3.647307
],
[
-1.381431,
-2.765411,
-0.563588
],
[
-1.808277,
-0.627241,
-2.365248
],
[
-3.912353,
1.435361,
-0.736773
],
[
... | [] | null | null | null | null | null | null | 7.918582 | 2.948525 | null | CO_8970603648072842537147999 | 8970603648072842537147999452586037327685808142647605563675791877001788302245877140647676777992111262116308517389439743988103093765652193508562003243585690 | 9887817436609758418638733459925325224863591105783706324479391010924830452042446045764614505492931870397245924841902486114689838327230004034435830779856958 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94454,
3.07362,
-0.29043
],
[
0.30872,
7.21289,
1.1778
],
[
3.94102,
3.91918,
2.91949
],
[
4.91716,
5.42225,
0.30308
],
[
9.31904,
8.90605,
8.89315
],
[
-0.14596,
8.78895,
6.39424
],
[
8.7278,
5.21111,
-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_4670"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1190083531871715499727964 | 11900835318717154997279649350541490307170515715152037479761914130919242686396955787553566067922834365962364795120466884170713469960556996493424732617276076 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.1061 | [
[
4.852939,
-3.187181,
1.35293
],
[
1.735895,
-0.648566,
-0.570451
],
[
-4.039283,
3.316428,
1.076438
],
[
-0.641778,
-1.750665,
1.121465
],
[
-0.32462,
2.417893,
-1.329596
],
[
-0.336952,
-0.137375,
-2.165895
],
[
-... | [] | null | null | null | null | null | null | 8.14155 | 3.081079 | null | CO_8853015150422637447724395 | 8853015150422637447724395112082187392574614411204593020673362401928596233596249376688652975992711247628022141187301605511346595130133842966643291425875742 | 3789438165737551952098022758423867946926964723110346580166016605573497029252093468598867803841300104512834121767886020320108946462231283571155349478382500 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04147,
3.29917,
9.34974
],
[
1.26507,
8.03503,
0.45692
],
[
4.19676,
4.23911,
2.85643
],
[
5.28564,
5.9614,
0.38562
],
[
0.16828,
-0.33046,
8.69507
],
[
0.45244,
-0.30485,
5.83885
],
[
9.03475,
5.48531,
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_1463"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1190027834465861301901060 | 11900278344658613019010607717539105251937060380801845449391242113412499532733072514235551668076674218509803055134561513778393332730463230345105079355044965 | 2025-04-16T19:57:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.747888 | [
[
-0.587358,
-1.342179,
-0.528896
],
[
1.12362,
0.657764,
2.868957
],
[
5.828509,
0.037193,
-0.200466
],
[
1.710818,
3.562475,
-6.261999
],
[
-0.924427,
-0.91228,
1.440574
],
[
-1.109834,
4.84942,
3.773603
],
[
1.303... | [] | null | null | null | null | null | null | 7.404779 | 3.089518 | null | CO_1115343046124413201281851 | 11153430461244132012818519737754124749995810040790450417542880513365091952879117546033058815056888783143928128144333610737152492891487754875306220857721456 | 7177939431163588228595685556949470426786543207126158700489612223219380339275138102725152015642984142537740945876677354625763724917506641754162157834703974 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.57763,
3.63383,
-0.47425
],
[
1.19521,
7.46334,
0.20498
],
[
4.10669,
3.99595,
2.84248
],
[
5.20934,
5.58489,
0.48137
],
[
0.3318,
9.14926,
8.07678
],
[
-0.21326,
8.80141,
5.50562
],
[
8.87227,
5.10354,
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_2704"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1190000402923294474514995 | 11900004029232944745149951545278664499583283158085684385783266478322250203214824078974742693489726953775072080551569277327342146447688813327401513671215702 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.486688 | [
[
-0.611402,
-1.674859,
1.111544
],
[
1.245611,
7.193232,
3.810257
],
[
-0.513855,
6.131436,
0.552313
],
[
0.450486,
-0.598724,
1.19611
],
[
-0.27779,
0.869437,
1.88056
],
[
-3.693944,
-0.087594,
0.239394
],
[
2.2275... | [] | null | null | null | null | null | null | 8.388779 | 3.538831 | null | CO_8347647891588431454451735 | 8347647891588431454451735830780832922948999808141254069154366344994250754199842276207830789760041240864503633671146867323163697688664389576141878650157575 | 9185680519483150414748491761333409040466968173012626144593168750851700989405312618206965729409841678589637309238392992530020294948159039458573754667325064 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20202,
2.82002,
-0.27099
],
[
0.62293,
6.83884,
1.11564
],
[
4.03954,
3.43629,
2.80296
],
[
4.87176,
5.09865,
0.32867
],
[
-0.05055,
8.47529,
8.90181
],
[
-0.12864,
8.40489,
6.25154
],
[
8.63606,
4.95967,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5339"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1190273353394744188988001 | 11902733533947441889880016117099788894261166100545209098839704956208916178161194990019997932737163129871565661800854766589419805167126852857640446442913518 | 2025-04-16T20:09:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.815678 | [
[
-3.925559,
3.140165,
1.487784
],
[
0.59767,
-0.403445,
-0.694389
],
[
-0.426967,
1.422177,
-2.096051
],
[
-1.731785,
-1.106512,
1.552183
],
[
1.886792,
2.599069,
-1.150999
],
[
1.168457,
0.223557,
3.052636
],
[
-1.... | [] | null | null | null | null | null | null | 6.799625 | 2.747882 | null | CO_7968936971632980411943284 | 7968936971632980411943284492489120599807438631593652286255187457827588144090862085782636038616031578166942822794669580872372091347914432005378309533588735 | 4580985110084007191544099201635475584236843803444705790907751593396802841370216193252642844504117662380488384806224720175005612792052756250303085239296677 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14452,
2.21725,
9.39378
],
[
0.78232,
7.18809,
0.60607
],
[
4.41562,
3.7194,
2.81685
],
[
5.24556,
5.03645,
-0.04151
],
[
-0.15875,
8.88414,
8.4109
],
[
-0.09407,
8.57162,
5.55324
],
[
9.17974,
5.01022,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8472"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1190466095985252772424865 | 11904660959852527724248653359895336669111803175768025507035953259330742557311416791866631888117282590516765676917412958846607003071586152997137752267531651 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.028204 | [
[
3.757005,
-0.853744,
-1.587066
],
[
-0.222639,
0.982347,
1.694396
],
[
-2.619878,
0.916562,
0.813247
],
[
1.379115,
-2.801607,
7.423072
],
[
-1.945645,
-2.622065,
-1.371869
],
[
0.054828,
3.131789,
0.6923
],
[
1.58... | [] | null | null | null | null | null | null | 8.053133 | 2.810505 | null | CO_1286999855291042112768419 | 12869998552910421127684197486802651257425762503481299667067558854179969110316873971139101863480371045608884208507028385006380611171878111385029981998310332 | 11328128848128251973704377929161951046218488254394661380455220754740371181810126677816274903400291282151736730715866792819905347851915134066781391806282899 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.57084,
3.57347,
0.18243
],
[
0.19707,
7.54906,
1.44486
],
[
3.66292,
4.16919,
2.95194
],
[
4.30774,
5.70726,
0.44694
],
[
9.87071,
0.15574,
-0.13779
],
[
-0.06442,
8.73508,
6.68997
],
[
8.51131,
5.64404,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1014"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188342933497307299917206 | 11883429334973072999172060529124155726937080552955076269654448821509512899173619716785725580088977988599075013263514775801717495409239520324362280140866923 | 2025-04-16T20:03:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.575905 | [
[
1.462248,
-3.886751,
-0.345917
],
[
-0.790834,
-4.060429,
4.274835
],
[
-2.119311,
1.969191,
-5.044324
],
[
-1.705007,
2.103509,
-1.312382
],
[
0.128879,
0.381326,
-1.347694
],
[
1.678777,
-0.724078,
0.10397
],
[
-... | [] | null | null | null | null | null | null | 6.543493 | 2.93424 | null | CO_6728174644839865270819789 | 6728174644839865270819789505186110873147720424145981325904364893198782729623296151853008221270368540450563635499362755667640764700234815486002647662866697 | 12915669114169694668781335889133248473841923780510071794238726976466800089123053194316160693114245866680137078655284282602191126480732509772223973139409298 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16062,
2.87487,
8.84224
],
[
1.46794,
7.71884,
-0.08687
],
[
4.58123,
4.18787,
2.55776
],
[
5.60657,
5.56092,
-0.08253
],
[
0.58458,
-0.07411,
8.64144
],
[
0.42474,
9.01059,
5.11089
],
[
9.32197,
4.87025,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_152"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188153719922698967178070 | 11881537199226989671780705858709035754563425892649352901619078122502670268872871694998594527722641704038192202570445186091001430235853230607869576347956063 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.550466 | [
[
2.714521,
0.660399,
-0.477631
],
[
1.529682,
1.124094,
-1.4994
],
[
-1.723647,
2.661549,
-0.048956
],
[
1.758231,
0.395015,
-0.627837
],
[
0.229628,
-0.583678,
-1.963194
],
[
-1.363155,
2.027865,
0.691168
],
[
2.63... | [] | null | null | null | null | null | null | 9.77231 | 2.884431 | null | CO_7308306757357650669842996 | 7308306757357650669842996805173976045761942478638164382144602413144349795278801075656394478937257065506325408553176091710136420955052734832990571214319760 | 4514321938575054639116829046101129679393448564826966650731769997502923712153246960962994728586402331600068061790478347495250262331553184177218049682656948 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51138,
2.83354,
9.41953
],
[
0.17075,
7.51995,
1.0747
],
[
3.83165,
4.05637,
2.73521
],
[
4.87039,
5.63187,
0.29488
],
[
-0.30976,
9.20406,
9.07414
],
[
-0.11941,
8.71398,
6.11033
],
[
8.4385,
5.10576,
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_1565"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188459443262855894862317 | 11884594432628558948623172964390876134099458107107029291349732826207671226728220811571892010630524887705494340541189529233354515169646221651594262945429939 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.052225 | [
[
3.816686,
-0.350057,
3.007131
],
[
2.554307,
-3.331446,
1.895217
],
[
1.470947,
-2.445122,
4.990767
],
[
-1.250402,
3.169294,
-1.168423
],
[
1.711124,
-0.20385,
-2.97339
],
[
-1.948126,
0.32669,
1.06222
],
[
0.9991... | [] | null | null | null | null | null | null | 7.668082 | 2.733889 | null | CO_1000736092623827783799895 | 10007360926238277837998954212773978238186718531262704459393575422598481167925774180974415083657534299606073189798787527438650803667410630260706121888085548 | 5204377862645465936460949693492681829250620504973021813973720542426179499629321791906407477513027897300513809078601466404778473922560719244568476720608216 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14525,
2.70972,
8.915
],
[
1.15431,
7.70344,
0.13968
],
[
4.48756,
3.83823,
2.44973
],
[
5.24724,
5.28432,
-0.00871
],
[
0.24477,
9.18184,
8.14926
],
[
0.25379,
8.94959,
5.02333
],
[
9.01225,
4.98052,
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_6767"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188400594405950478012849 | 11884005944059504780128492251307473156314064170049337450081895368676344275071716805334607134914144205845233101166467311418664968735000137589605171944243630 | 2025-04-16T16:23:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.556428 | [
[
-1.202705,
1.06774,
0.862709
],
[
-1.863799,
-2.244849,
2.25409
],
[
3.65381,
1.301725,
-2.10085
],
[
1.268848,
1.075898,
1.017619
],
[
0.663008,
-2.175234,
-1.386168
],
[
2.43982,
0.407683,
0.981013
],
[
0.109873,... | [] | null | null | null | null | null | null | 6.36453 | 2.555923 | null | CO_2558494531572012602039583 | 2558494531572012602039583815375565703795140741790173326034362658279135741532048670961605924892318564782096066186252865296373439229862085482016714726588058 | 3844894972300326967230780904608561945950683142070637629110307026264308408352640880013228725029945004179622446110522363052456575745266094075915834190322268 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97362,
2.7059,
-0.24019
],
[
0.58687,
7.20563,
1.28052
],
[
3.83643,
3.68574,
2.86745
],
[
4.74016,
4.83123,
0.29623
],
[
-0.18314,
8.8393,
9.23402
],
[
-0.24036,
8.32492,
6.27943
],
[
8.8086,
5.04413,
-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_5899"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188472149697671634475156 | 11884721496976716344751568886552719065596348178855478880765940272291542380860243280802906854177450611620021599596803813957965944872477231117809028598441158 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.943978 | [
[
-0.807172,
-0.735044,
-0.204281
],
[
-1.458639,
0.428484,
-2.238297
],
[
0.380041,
0.019003,
-1.205329
],
[
2.763175,
-2.878189,
2.503324
],
[
-0.177968,
-0.108156,
5.340502
],
[
-1.147007,
3.891168,
-0.780608
],
[
... | [] | null | null | null | null | null | null | 6.060456 | 2.818019 | null | CO_8057419506871327766710872 | 8057419506871327766710872637262284218391676547904852970504755425190919074215564675442797603737860870949875969839244480142160420640102872668411019123167991 | 8696724139714113210768183408669663337574897651402074006653871404483901063185119841975811701570964179940077420794829545088060679861720804307036949933172043 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20034,
2.94381,
8.84001
],
[
1.50646,
7.67989,
0.11196
],
[
4.51024,
4.23722,
2.50763
],
[
5.44034,
5.81216,
-0.17453
],
[
0.49217,
-0.30766,
8.38382
],
[
0.57277,
8.91762,
5.18019
],
[
9.31673,
4.96483,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_138"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188411604330735933180721 | 11884116043307359331807218766968128072621968929203477835721414159452573581176721514941334197796254468327693524591389827169947839047588293170230965866914537 | 2025-04-16T17:41:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.208832 | [
[
-1.934532,
4.672221,
-1.411635
],
[
3.15015,
1.671548,
-1.623482
],
[
-1.743837,
1.015735,
-2.595158
],
[
3.665237,
1.132183,
-1.209603
],
[
2.370011,
2.733355,
3.792027
],
[
-6.891599,
3.830689,
0.531617
],
[
-1.0... | [] | null | null | null | null | null | null | 7.90259 | 3.157301 | null | CO_1228751429967191382159389 | 12287514299671913821593895437188429708496707133153595186620521007961393056172421035341596916957285170303911189162410895129241868463921303214148672160798886 | 624655102395805105039420726107385008151926920416888516713914343667122064430556907192504110354929777493501486067156767465608250947417069211255832536964361 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.60289,
3.50774,
0.10809
],
[
0.12949,
7.46909,
1.5539
],
[
3.65053,
4.09701,
3.04392
],
[
4.24337,
5.66979,
0.61463
],
[
9.84348,
0.08041,
-0.13481
],
[
-0.00765,
8.74062,
6.6662
],
[
8.51767,
5.58911,
-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_1019"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188712243177414003787713 | 11887122431774140037877136006027246729775172343072081260552841463052835766396131112869534228816911625331739025790279491582773705983332413444684580189993672 | 2025-04-16T16:09:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.435926 | [
[
0.345838,
-1.011741,
0.171062
],
[
-0.202654,
3.254855,
-2.913997
],
[
0.37683,
-0.887829,
-1.436325
],
[
0.379716,
-0.29056,
-2.89796
],
[
0.396859,
6.710837,
-4.315692
],
[
-2.026658,
5.150809,
0.585197
],
[
5.01... | [] | null | null | null | null | null | null | 7.988619 | 2.94133 | null | CO_9010309750478550815986632 | 9010309750478550815986632750289924644773018373203953101739279706805640468257147428417417425857539001903827319264428423136998566259127055945934203304096712 | 6184934163371836309527655695891294143924093288774317514869658389986021038535510191716442429945638250278474266577558032158911212128822832423247279158204187 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49695,
2.85921,
-0.30947
],
[
1.01825,
6.93141,
0.97011
],
[
4.15773,
3.65025,
2.79363
],
[
5.20553,
5.11257,
0.33191
],
[
0.12105,
8.71746,
9.01563
],
[
0.42128,
8.4575,
6.08083
],
[
8.9778,
5.22266,
-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_5821"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188801280900247564967244 | 11888012809002475649672441324156414611205786657096429804919721421068680569522675871502510667524455488879721315573013402292543825009551455149469330304631378 | 2025-04-16T17:31:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.833937 | [
[
1.430035,
-1.79533,
-0.31365
],
[
0.717251,
-1.234092,
-2.102967
],
[
-0.171278,
-2.654854,
-2.877704
],
[
-0.595445,
1.427826,
-2.09181
],
[
0.333883,
0.526911,
2.32703
],
[
-0.495003,
-1.601984,
2.560904
],
[
0.1... | [] | null | null | null | null | null | null | 8.100658 | 2.950826 | null | CO_1161056188475826685892577 | 11610561884758266858925776122110275936774365179196747557912158182892045087629419440888464979320907201072141207375543686857549219486899120705765876570958981 | 12667475115081955915807459353009005832834500925823224095637309252777279333713469417933230409944489389935743066790473083860306004018172019697446905289458459 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30538,
3.45456,
9.29744
],
[
0.88534,
8.16801,
0.39887
],
[
4.23289,
4.47783,
2.46262
],
[
5.4832,
6.14165,
0.05817
],
[
0.10218,
0.27553,
8.77913
],
[
0.44202,
9.25613,
5.30691
],
[
9.03159,
5.69032,
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_8619"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189063283361657784524566 | 118906328336165778452456635218015860812089967721590626877421776122481639715950127414080162874328942969349030890077651663177023526966461861341331600660338 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.129622 | [
[
-2.380629,
-0.890087,
1.135239
],
[
-2.233547,
-2.827352,
2.963012
],
[
0.469969,
-3.320332,
1.450082
],
[
-3.114393,
6.958666,
0.332404
],
[
2.079072,
0.979188,
2.653403
],
[
-2.310779,
-1.234129,
-4.827802
],
[
1... | [] | null | null | null | null | null | null | 8.48854 | 3.084937 | null | CO_6850500175957755877516537 | 6850500175957755877516537990244814157964250012601808851891881701292941260295826231074368261748346733442585621777679874946838541371240590419729894589418789 | 6699969029307046696672719349104843163140868764485885965378607849861325353180333683061127991187722501464454617913706120921972427655100240627690605244698103 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14347,
3.26618,
-0.38537
],
[
0.73827,
7.33085,
1.03116
],
[
4.2031,
3.97314,
2.75404
],
[
4.90076,
5.32365,
0.28744
],
[
0.17989,
8.99911,
8.98151
],
[
0.03016,
8.5105,
6.28502
],
[
8.46028,
4.82503,
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_4209"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1189006578863697772129739 | 1189006578863697772129739965135160732756854443603473143250065562051479675398397691407565021417749450326495841407220088324208187343841869158997498620455279 | 2025-04-16T18:46:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.491199 | [
[
-1.41629,
2.44637,
3.668915
],
[
2.021257,
-1.434373,
-2.789659
],
[
0.777223,
1.920892,
-0.430772
],
[
2.162674,
2.298575,
-0.761577
],
[
1.036669,
-1.973087,
0.664389
],
[
-0.951597,
-2.02317,
-1.60548
],
[
2.555... | [] | null | null | null | null | null | null | 7.831914 | 3.14622 | null | CO_1062463870296598292074286 | 10624638702965982920742869591500938822864805396712975659548009944539911616459524162508312196612046887627315965129940107748832602958421020637365726239385705 | 13237361989398851852577353912085773854949812977318055997329113701792711277893296839671708058280942003296668676546979537220100263392922946632245112438260308 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15136,
3.28165,
-0.36121
],
[
0.28675,
7.56617,
1.24803
],
[
4.03252,
3.82252,
2.85271
],
[
4.82062,
5.45169,
0.20478
],
[
-0.21698,
-0.38498,
9.70659
],
[
0.2504,
8.78506,
6.4297
],
[
8.92164,
5.23643,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_349"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1187436179507413902568633 | 11874361795074139025686330656323177694407878436072861230737213179784069818066091891152129118682891638021457464813774571561037071181526136859208613674889223 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.409742 | [
[
3.513296,
-3.580671,
-0.603567
],
[
0.033251,
1.55373,
2.031358
],
[
-1.328636,
-0.276783,
-0.923048
],
[
-4.406805,
-3.46873,
-0.393782
],
[
2.064633,
2.823312,
1.297893
],
[
4.747427,
-3.10996,
-1.216054
],
[
-5.... | [] | null | null | null | null | null | null | 6.331252 | 2.8068 | null | CO_4279180385091065880637262 | 4279180385091065880637262719126521918047358445935898643989682550612322050928726781593730456445022455876581718481631270407210852112594068298096754990624016 | 4202916741431649836281889522322707374916443556961598759431044188243838574177497685019599814631083763433126657765803810785314696676403022032517076011618174 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27644,
3.31589,
-0.24313
],
[
0.85388,
7.34766,
1.00926
],
[
4.33403,
3.99576,
2.87771
],
[
5.00511,
5.41208,
0.28796
],
[
-0.02602,
-0.38939,
9.75315
],
[
-0.05623,
9.03075,
6.38243
],
[
9.25874,
5.528,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9025"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1187604796104879796707073 | 11876047961048797967070730780315728210435205742814021753424404283763040052069217420707071035027026237066285711120653774117180823197249646492160691360547410 | 2025-04-16T16:24:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.747289 | [
[
-4.518595,
-0.843278,
1.978867
],
[
6.219668,
4.177792,
-5.031406
],
[
-1.282899,
2.450545,
2.900465
],
[
2.901752,
-0.558922,
-1.415309
],
[
-2.662539,
2.191503,
2.064434
],
[
0.891375,
0.346839,
1.137584
],
[
-1.... | [] | null | null | null | null | null | null | 9.025146 | 3.151396 | null | CO_1790842093349376050971250 | 1790842093349376050971250593300978580872508914955292161609569555730524967499058795476098281350487615711294269727647861743310711853128132741851338772769905 | 12270426596494101271699438834906627301243755931861989662070985114121880087452313265878082709392189204082158543702896484329748303148995915657955562346642135 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54834,
3.04343,
9.31663
],
[
0.99297,
7.60009,
0.16414
],
[
4.46912,
4.37201,
2.43659
],
[
5.45202,
5.95259,
0.04674
],
[
0.58321,
-0.40195,
8.52286
],
[
0.22164,
8.79795,
5.12205
],
[
9.22209,
5.13636,
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_3847"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1187689267713429228599669 | 11876892677134292285996691290935596806013103097711043925087128329716956376422068574686520074939647656037770023851836763116318943078685891418318749146592099 | 2025-04-16T18:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.695623 | [
[
0.083458,
4.270774,
1.637416
],
[
1.104115,
1.334872,
-2.270936
],
[
-2.265873,
-4.435005,
-0.46557
],
[
-1.393973,
-4.828748,
-1.570984
],
[
0.913106,
-1.58026,
-0.733382
],
[
0.521839,
1.304949,
0.709263
],
[
-1.... | [] | null | null | null | null | null | null | 8.149114 | 2.824974 | null | CO_6384075989642533586194401 | 6384075989642533586194401245330763800453427386908330292450472172655994314726050955549837755884886491854338153530474540711632920245071550612833773715400337 | 3100767134704487496525505985849732163376793572699794072896147804878065096806425838179464044153704327291271693946367539878589066242188777159693843133050609 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16504,
2.86688,
9.17127
],
[
1.16089,
7.70579,
0.41885
],
[
4.4407,
4.41934,
2.77808
],
[
5.23111,
5.72554,
0.11481
],
[
0.18199,
-0.23893,
8.89116
],
[
0.24769,
8.84188,
5.41373
],
[
9.07119,
5.06045,
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_4940"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1187807348816535033819247 | 11878073488165350338192475758968634802403781662784360895259686163824466538884279981798559218928405508944133831485769934985461335402883190263928526200550599 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.27409 | [
[
-1.136193,
2.373597,
0.642246
],
[
-2.369267,
0.457582,
-0.441437
],
[
-1.293396,
-1.717481,
0.392769
],
[
-0.816194,
1.972363,
3.71603
],
[
-0.737345,
1.577753,
0.646468
],
[
0.115379,
-1.048291,
2.372676
],
[
1.4... | [] | null | null | null | null | null | null | 6.855726 | 2.836285 | null | CO_6232402565035968376714729 | 6232402565035968376714729528613999181868168341482587800252054826234386931022931298020463520805564704520823729212426527699452417574492648924065301589909649 | 11376125709245377778336528769605346639116580715826783513008087429262674286442957209917842490240772845732414857578038499266681909507518986183879693617383782 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03007,
2.6778,
9.25927
],
[
1.04796,
7.58735,
0.55658
],
[
4.54908,
3.94748,
2.70268
],
[
4.99136,
5.35813,
-0.0298
],
[
0.18688,
-0.45653,
8.95679
],
[
0.52936,
8.79553,
5.6232
],
[
8.86228,
4.80543,
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_3336"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1187940922333590284714138 | 11879409223335902847141382274718147817136123768790444225153991080579517646211196606730360428067750144536711130850593944963001582038189851435805459955222258 | 2025-04-16T18:16:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.609743 | [
[
1.873021,
-0.90477,
1.111947
],
[
1.129035,
0.376459,
3.49509
],
[
0.595121,
-3.270604,
-0.378243
],
[
2.177413,
2.014462,
-4.090572
],
[
1.016132,
-4.184847,
-0.714947
],
[
-4.303673,
0.258452,
-1.057608
],
[
-3.4... | [] | null | null | null | null | null | null | 7.821825 | 2.980288 | null | CO_1254373276793169253374995 | 12543732767931692533749954976222037491251036503567856858034803330223648968470092847827624009958078011373963550952726736907798195287966662160015529318132893 | 8427579182791907502855924360591820509538083656966008481134392351552914137459327422548085692047353790696787295545993202621401926031012081880721887678305085 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90496,
2.95704,
8.95703
],
[
1.09784,
7.69884,
0.05327
],
[
4.70594,
4.49708,
2.49294
],
[
5.3072,
5.8308,
-0.16469
],
[
0.27089,
-0.06476,
8.77682
],
[
0.41771,
8.9278,
5.3609
],
[
9.05818,
4.98457,
8.67... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2619"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1187991502096649454690733 | 11879915020966494546907336748755792840159997053367395308606965403679006262326832121897312285927883582084034932560430907418943756819489380209294793567202836 | 2025-04-16T18:49:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.639105 | [
[
2.804552,
-0.388358,
-2.482482
],
[
3.074578,
0.24644,
-2.849568
],
[
-0.540363,
3.256612,
-2.34705
],
[
-2.959322,
-1.723754,
0.972958
],
[
0.230116,
-0.38925,
2.166213
],
[
0.766577,
2.09094,
0.570718
],
[
-1.002... | [] | null | null | null | null | null | null | 6.875259 | 2.613847 | null | CO_9199500400715481763867109 | 9199500400715481763867109022122749059419076426380126952156976318026901592634276592493508446284066067769532401141043112545834968983187729369225944880174561 | 10612360963824782846560161246331817053941718541140335672837094267171103061638472993737414322222740449283458362018393429571241116207457501602030930433680691 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.43225,
2.76349,
9.24746
],
[
0.58144,
7.54025,
0.58732
],
[
4.01793,
4.11444,
2.73901
],
[
4.93378,
5.59224,
-0.07453
],
[
0.29637,
-0.38877,
8.92455
],
[
-0.12935,
8.47412,
5.63051
],
[
8.58368,
4.86119,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6690"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1187736847274545746694675 | 11877368472745457466946753515060399007795948151263565859303477459936043529780594490622865970373100028758383968817777670920823294329604586872761846580365714 | 2025-04-16T16:29:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.153678 | [
[
-4.257521,
-3.420421,
3.380611
],
[
4.665963,
0.283941,
1.040893
],
[
1.293604,
0.717479,
-4.55714
],
[
-1.480518,
1.27789,
-0.404807
],
[
2.172919,
-4.129769,
-1.501282
],
[
1.18153,
2.954877,
-3.349581
],
[
0.132... | [] | null | null | null | null | null | null | 6.422951 | 2.683276 | null | CO_9403757056106206205942172 | 940375705610620620594217216186844285069981852998100391639451970393963862913785443485520999791887489353307029706597788814343683921564337117446419526000740 | 10311109747468001383418321302175333991723605751143435558607923745153283459558960104145376155437505576152056346410761891519284861751550343134098054432004529 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03554,
3.48761,
-0.40585
],
[
0.16645,
7.66146,
0.61172
],
[
3.92393,
4.28948,
2.91685
],
[
4.74895,
5.55831,
0.13649
],
[
-0.2905,
-0.0762,
9.30015
],
[
0.10424,
8.76543,
6.00104
],
[
8.16985,
5.09221,
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_6034"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1188060299954919504497155 | 11880602999549195044971556872540088560071562337230528268422227111978483765805357351120370685689977699691381496860243243244927842057026107826653136000907136 | 2025-04-16T16:49:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.481299 | [
[
3.651746,
-3.461176,
4.901339
],
[
-4.289059,
-3.566464,
-0.810302
],
[
4.73005,
-1.690488,
-3.806867
],
[
-2.561531,
4.310621,
0.931636
],
[
0.003059,
1.178222,
-2.723613
],
[
1.966924,
1.330554,
0.309742
],
[
0.3... | [] | null | null | null | null | null | null | 7.024109 | 2.982914 | null | CO_8900972477925278219545210 | 8900972477925278219545210187312499680460449147067440957062054266591902482963406243290419001698403263834017297627823145026137152686399375443712520436820646 | 10049035779142116303709144704626946532436416258685657862934657345697128074133094544988398351563710922458658181421793817475262977822895221336220918593345693 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.23518,
2.50259,
9.47965
],
[
0.57591,
7.30374,
1.47037
],
[
3.72843,
3.92988,
2.84267
],
[
4.53351,
5.0704,
0.07601
],
[
0.28705,
9.64298,
-0.46961
],
[
-0.01582,
8.75597,
6.51137
],
[
8.65918,
5.22961,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1621"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6432652099695411430751343 | 6432652099695411430751343969159469877310669947382891043104416474396147623991420496205606691168211236358954166255511355796892296069125320860336136045162477 | 2025-04-16T21:04:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.960014 | [
[
1.010104,
2.23289,
3.31058
],
[
0.668536,
0.38604,
1.168577
],
[
-3.439352,
-3.155635,
-3.569758
],
[
-0.845102,
1.32899,
6.142182
],
[
1.238933,
-0.191433,
-1.744182
],
[
2.220129,
-2.412059,
2.31505
],
[
-0.99625... | [] | null | null | null | null | null | null | 6.439825 | 2.742282 | null | CO_1258925548838966559330037 | 12589255488389665593300379900602127227193446421966313968480435468078860128949755305251434566207454508185390466362739649243659173692604389198337970015675196 | 10801809852040376805973175539424008150708687600628910690294554074303378477973363796183601058801678578291840218602063076850095138414151694646603090146055588 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.56278,
3.18091,
-0.14695
],
[
0.13327,
7.60483,
1.27004
],
[
3.81566,
4.31702,
3.17945
],
[
4.2363,
5.33177,
0.22247
],
[
9.41814,
-0.46028,
9.47462
],
[
9.39184,
8.9768,
5.89171
],
[
8.31581,
5.45845,
-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_429"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6432538665085578297047663 | 6432538665085578297047663104347253113251278839218389474507396248797197424095523246203261495318214887272579979249414114365612342800765116413235201423735945 | 2025-04-16T15:09:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.712358 | [
[
-1.64962,
3.505718,
0.468577
],
[
0.434181,
0.102919,
-1.456466
],
[
1.864873,
0.432023,
-1.023864
],
[
4.047594,
0.055588,
-2.655177
],
[
3.157444,
-1.350657,
-2.621083
],
[
1.686189,
0.814077,
-0.872548
],
[
0.25... | [] | null | null | null | null | null | null | 6.635242 | 2.760973 | null | CO_4168099247820356813242656 | 4168099247820356813242656008450711640489592104912653658888050699066634086262566617995009032365253851673295689067628609581066119735890816885170805773360499 | 10457413147846090354878672412036328659831929594280725857529009895545816669202915769693785535464919789467683685244745907305847917881674894963476190404070897 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96962,
3.03567,
-0.2609
],
[
0.77779,
7.22821,
1.10975
],
[
4.0558,
4.02992,
3.26461
],
[
4.4574,
5.13592,
0.49798
],
[
-0.3385,
8.96267,
9.16783
],
[
0.07996,
8.43354,
6.29934
],
[
8.99204,
5.27589,
-0.1... | [
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_9522"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6432889391007763787496057 | 6432889391007763787496057117223613953169392494471956101766276922533479688920129395753710406096779232937761663341894137366203087394710856271175511162992722 | 2025-04-16T16:29:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.797534 | [
[
-1.45392,
0.537292,
-1.085299
],
[
-1.177868,
-4.628391,
1.501056
],
[
-3.765894,
-0.355402,
2.585895
],
[
-1.470073,
6.390586,
0.277266
],
[
1.663014,
-1.732117,
-0.02205
],
[
0.655389,
1.33014,
-1.506497
],
[
-3.... | [] | null | null | null | null | null | null | 6.566974 | 3.044757 | null | CO_8789146850333318243914516 | 8789146850333318243914516832225523435466336967995465183352340924011014763783506634942801228173552182807842173154719315412897098366367146885582825540266347 | 1368142944631814070132067528089406894623095228010717028255175482597911758050233334783566288400913935775882452739476845754912075170298868916732071220504282 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22763,
2.68158,
9.33326
],
[
1.04359,
7.51916,
0.87998
],
[
4.44542,
3.95636,
2.46132
],
[
5.20863,
5.22527,
-0.02641
],
[
0.4125,
-0.50266,
9.17687
],
[
0.30499,
8.52136,
5.80548
],
[
9.19685,
4.82256,
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_4275"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6430434966378257135603149 | 6430434966378257135603149867157315128681224893865378647516117875301759421714857427765155340912542837763620663324580842395484169103491333643756796858548159 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.666155 | [
[
-1.292548,
6.248224,
-4.835147
],
[
1.435832,
6.074731,
-0.186733
],
[
-3.235,
-1.516905,
0.6943
],
[
-1.283867,
-2.71564,
1.112076
],
[
-0.723755,
-0.687933,
0.931282
],
[
0.490632,
-0.443363,
-2.472065
],
[
-0.85... | [] | null | null | null | null | null | null | 8.0056 | 2.901955 | null | CO_1067562920857199140146551 | 106756292085719914014655134303368130276913209165940980832977110133795739922813200517866109203127424910727626257223429937858310223863361381668743207181837 | 12380702695475657283939833466706892063494655095999326885180342139009755986744725640698885214153516857188036198791062223706304508505182035095950263679146470 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.42156,
2.40604,
9.4984
],
[
0.4167,
7.16426,
1.53431
],
[
3.84456,
3.99714,
2.82973
],
[
4.6277,
5.26395,
0.06941
],
[
-0.0245,
9.08493,
9.33115
],
[
0.02922,
8.75721,
6.47295
],
[
8.70018,
5.28101,
-0.14... | [
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_1612"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6431537307666174293162519 | 6431537307666174293162519957331924782128189279864949878533359641767312269925143230695594045429674035702676380014923848618945807389623173085953456355375191 | 2025-04-16T20:03:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.4422 | [
[
-2.419453,
1.081649,
-1.504763
],
[
-0.962886,
1.730521,
-2.883043
],
[
-4.598341,
-3.349917,
0.3409
],
[
2.841343,
0.723864,
0.838773
],
[
0.624305,
-0.886347,
-3.426352
],
[
2.994661,
3.643236,
-1.678727
],
[
-4.... | [] | null | null | null | null | null | null | 7.680605 | 3.223731 | null | CO_1129077488682792086289239 | 11290774886827920862892392552390919703348126974867693026672858976024917064073429095521423629419981670816669033286517286765141406338159229143623747566949809 | 12420911907699273565447599756813023090197604070503075696584310568589817687159350270452320887479807897313502787627725130943901849071190841922348890127836525 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12116,
2.69266,
0.02798
],
[
0.24696,
7.26131,
1.16111
],
[
4.10192,
3.62189,
3.15738
],
[
4.83712,
5.00282,
0.5978
],
[
9.47486,
8.96245,
8.92746
],
[
-0.22246,
8.57058,
6.34239
],
[
8.89911,
4.98647,
-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_1692"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6437552042730754570386948 | 6437552042730754570386948410163089250122965039563324468043568183407167254519639626766303971673832583988201312517556776438799142319530905012620569261968351 | 2025-04-16T18:52:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.094358 | [
[
0.125924,
-0.8792,
-0.199516
],
[
-0.371724,
-1.75023,
-1.320254
],
[
2.112579,
1.026567,
-0.412397
],
[
3.151073,
2.037681,
-7.182887
],
[
0.603552,
1.127102,
-2.198496
],
[
-3.209709,
3.592692,
-1.186252
],
[
4.0... | [] | null | null | null | null | null | null | 8.104028 | 3.192282 | null | CO_1180996499721953906367928 | 11809964997219539063679289434028696359981111568632810168719286480306058637509410753088881379667243695421014360684869782009508689135552115627874975518785169 | 6899591050752515302208777698116144622772991989578147663507073214438944807489833214124288360451581466230341038575212053541926127447229414626072212317326464 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.53124,
2.89058,
-0.31275
],
[
0.98619,
7.00682,
0.91947
],
[
4.19066,
3.66318,
2.75619
],
[
5.18976,
5.11167,
0.31216
],
[
0.06197,
8.7771,
9.01561
],
[
0.41353,
8.51572,
6.05841
],
[
9.02821,
5.19584,
-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_5818"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6444814904582272236039784 | 6444814904582272236039784661150071325351904002424695031760539681773750528233870095888592063755602670578605722551658013345899918020665879588690515823578343 | 2025-04-16T18:40:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.553079 | [
[
0.290936,
-3.246907,
3.418627
],
[
4.127255,
3.420463,
-2.331569
],
[
-0.891312,
-0.185204,
1.628846
],
[
-2.846745,
2.804945,
1.855808
],
[
4.824071,
-0.714382,
5.300018
],
[
4.382541,
2.953857,
5.172062
],
[
6.47... | [] | null | null | null | null | null | null | 9.383216 | 2.990623 | null | CO_1086846146494082901752256 | 10868461464940829017522568015831905604314761242226929491878772760369385631934616654347571016393545693338727415894483189048318581469855554589316770680035366 | 8047364422543574423015783985226712233965972783029178071448100605286040631140708300577906052793442850728787897978994844953947228816101555684225212884904429 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.5141,
2.77974,
9.00069
],
[
0.48513,
7.13632,
0.38342
],
[
4.13933,
4.05191,
2.58551
],
[
5.11127,
5.37928,
-0.0265
],
[
-0.12843,
9.08696,
8.10841
],
[
-0.27533,
8.65214,
5.32548
],
[
8.46356,
4.49632,
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_9963"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6444042695869544351386739 | 6444042695869544351386739537937550315082641516743613834354297584456179839046914897606012045181335099057632916665058814226122067593494672037477154731601535 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.31201 | [
[
-2.545093,
0.802726,
0.766624
],
[
1.215971,
-1.506462,
-0.103296
],
[
-1.44966,
-0.190021,
0.958794
],
[
-0.792873,
-2.897145,
-0.420029
],
[
3.118071,
2.772556,
5.051916
],
[
-1.257984,
-0.989171,
-0.194258
],
[
... | [] | null | null | null | null | null | null | 9.750225 | 3.278811 | null | CO_9378809310772212349395763 | 9378809310772212349395763460443626931145011991067046140073050803972213050310818158397489810619134927474690824492951157794029033328224698881740282143717757 | 9674368401921870953768390017423937347830578517823109646552304910915960834755791123150075634359068555211127936802063844924232861357216324881444468533741381 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99122,
3.29856,
8.98342
],
[
0.57891,
8.05065,
0.24923
],
[
4.46342,
4.26913,
2.34203
],
[
5.17337,
6.22801,
-0.1211
],
[
-0.13061,
-0.08612,
8.64795
],
[
-0.0485,
9.2442,
5.31544
],
[
8.85018,
5.45546,
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_5639"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6434881523445958833597973 | 6434881523445958833597973542536401053591531969480485122679578594277121524724071290595726911218368551510865034381203777459421123086378507122819085554904376 | 2025-04-16T18:47:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.241339 | [
[
-1.149587,
-4.760048,
-2.337594
],
[
1.715193,
-0.198408,
-2.967908
],
[
1.15204,
1.256117,
1.269755
],
[
4.13293,
-0.346185,
-3.418379
],
[
0.21683,
-0.681974,
-2.448932
],
[
2.305397,
-3.959545,
5.966356
],
[
-3.... | [] | null | null | null | null | null | null | 7.52265 | 2.797592 | null | CO_1053583684662903073645551 | 10535836846629030736455519289311639703285962203138704617302586991429132632594391537946512856454668448158598915545984642337549307097067122445290357963575135 | 12473213338773326083721609594063324601821722940363586226530960658503930353794860223938777043429835616987004853340820745852378630023131726749266827539190754 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75238,
2.64028,
9.3407
],
[
0.47505,
7.18413,
1.12175
],
[
3.97103,
3.83451,
2.78364
],
[
4.93711,
5.23723,
0.20286
],
[
-0.40764,
8.892,
8.99045
],
[
9.69558,
8.45868,
5.35818
],
[
8.8397,
4.46881,
9.015... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8838"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6425165100561494300176823 | 6425165100561494300176823623641044821446018699125096299171701853245717348059327281867226569441861922131488493654740283724525122701632631352674031915967832 | 2025-04-16T18:59:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.535149 | [
[
0.132423,
7.217759,
-1.66516
],
[
3.254821,
0.938955,
-0.57581
],
[
-4.112515,
7.866076,
0.625553
],
[
-1.304799,
-0.790998,
-0.428372
],
[
1.290189,
0.634792,
-0.814829
],
[
1.231367,
-0.598838,
5.489225
],
[
-0.0... | [] | null | null | null | null | null | null | 8.898272 | 2.716099 | null | CO_5676157443060585094388953 | 5676157443060585094388953791742561656661635290039223286973931316873282033677579059314881271302019078002328594367875195340936980574189646870044566804988287 | 148968045038218867800358650003915097174394675726548315655252214267177746754691988723451618310701012603159225689059529663355550875313109217533104667962282 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06153,
2.56704,
9.21169
],
[
0.88592,
7.56298,
0.36432
],
[
4.5987,
3.67035,
2.60275
],
[
5.35159,
5.47514,
0.15366
],
[
0.63931,
-0.3916,
8.66296
],
[
0.2424,
9.13358,
5.18626
],
[
9.0094,
4.93416,
8.831... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3734"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6427210951141220077612276 | 6427210951141220077612276229446814160159163767127698311359534148175078728563660209439850801751073129703571547672208889644690430587683171989918017551022296 | 2025-04-16T15:43:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.23257 | [
[
-3.414741,
-2.140982,
0.061767
],
[
2.787952,
-3.229398,
-0.105617
],
[
2.143312,
-1.277771,
0.223115
],
[
-3.503989,
1.890311,
2.726276
],
[
1.803296,
1.773028,
1.548954
],
[
0.849064,
0.900583,
0.315227
],
[
0.48... | [] | null | null | null | null | null | null | 7.482339 | 2.834311 | null | CO_6168943672856133574309273 | 6168943672856133574309273338667417483871439109548992598187028239633831650361258588879788071973756024077828725009327400344402260948737451651573130998614686 | 6067684066183637466089204041607543936956735472077179008199312842657533516908399717831590481328397698272457438534304820180542502471571053007042573627610829 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31188,
2.99165,
-0.05097
],
[
0.93723,
7.23868,
1.2363
],
[
4.02402,
3.74669,
2.97859
],
[
5.03025,
5.21123,
0.49059
],
[
0.09451,
8.91867,
9.19686
],
[
0.09881,
8.43262,
6.28448
],
[
9.1918,
5.10255,
-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_8360"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6428906663377309892737480 | 6428906663377309892737480226577081125784631453957434797204107933953791799919762977953714748866877835465210879398099537141390057813878208981082284665149460 | 2025-04-16T18:29:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.862922 | [
[
-3.58754,
-0.141618,
1.537881
],
[
-0.643783,
2.127895,
-1.724159
],
[
1.249587,
-2.803351,
-1.366948
],
[
3.861686,
2.852575,
0.463386
],
[
-0.47992,
-3.225448,
4.386453
],
[
-2.302843,
0.45797,
-2.790945
],
[
-1.... | [] | null | null | null | null | null | null | 6.057106 | 2.738763 | null | CO_9605880101427397111824289 | 9605880101427397111824289980931800061584731028727258032833200042626515549170152544925988762434465494943384089724205741641666257041718014327261057642725681 | 10717218035750006485374954391930913653691604885756317564916585815844924069610241750037264821991000446946331182985987384661643947414058789889320077578255012 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04375,
2.84254,
0.12727
],
[
0.48272,
7.11438,
1.06777
],
[
3.82081,
3.81788,
3.08584
],
[
4.74433,
4.95261,
0.68946
],
[
-0.41425,
9.13403,
9.05196
],
[
0.04648,
8.65059,
6.447
],
[
8.81334,
4.94101,
-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_1712"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6426481439289724557827111 | 64264814392897245578271110974768430869704717018673192975841681990182126423514444872961719236827149071239468571092904238624174395534140308586352266665114 | 2025-04-16T17:07:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.921543 | [
[
2.052771,
0.398764,
0.833449
],
[
2.433776,
0.030204,
-3.770328
],
[
-0.179085,
-0.083767,
-4.641696
],
[
-1.520052,
1.231538,
3.594249
],
[
2.015034,
0.315786,
2.208099
],
[
2.603294,
1.743949,
-5.918382
],
[
0.64... | [] | null | null | null | null | null | null | 6.696696 | 3.037206 | null | CO_3024357438369902698255078 | 3024357438369902698255078857894317532251362375267687857562689514932486033083090997381346746964321530160431866222086338887018488207051970107840252325331997 | 2961318604201041985289725150850904629972613790604669114260698250415099295024393118386114737302576913280002084010374440670060888422737314104427921870150646 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33713,
3.53128,
-0.38079
],
[
1.03643,
7.44193,
1.04985
],
[
4.2164,
4.21435,
2.86817
],
[
5.12923,
5.60395,
0.31757
],
[
-0.20992,
8.94232,
8.88805
],
[
0.1971,
8.68065,
6.21228
],
[
8.7285,
5.2338,
9.17... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3658"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6426204167573911242965895 | 64262041675739112429658955737418819074792289637237090452699412702136921588024084526062921106610780614648679081380255768371488409972996575062244273061377 | 2025-04-16T17:38:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.25467 | [
[
5.330127,
-0.669819,
-0.567079
],
[
-2.28281,
-2.166909,
0.835962
],
[
0.1433,
-1.611145,
-2.738774
],
[
-2.185921,
-1.650248,
-1.056377
],
[
2.979073,
-4.415853,
0.540817
],
[
-2.123976,
1.209418,
-0.0584
],
[
-0.... | [] | null | null | null | null | null | null | 6.918185 | 2.899734 | null | CO_1861865856545669246724411 | 1861865856545669246724411109591685835205202292187286692877620248673728432725331487741156480126298888893359205327583375756587774152401178773403467599431379 | 9356345304259262922461650363520166072464816111963911635056929831922001696467415822070873690055243753592140047380460910755693698041490973810785495372204900 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24729,
3.13151,
9.36198
],
[
1.2288,
7.68834,
0.01268
],
[
4.39357,
4.38502,
2.5584
],
[
5.52674,
5.74961,
0.05965
],
[
0.4542,
-0.24575,
8.48045
],
[
0.34553,
8.73628,
5.01206
],
[
9.20925,
5.13175,
8.41... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3836"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6423069840663269098166843 | 6423069840663269098166843758415585631437824756894258371730373308425579064095429469685606657313459991110153812099184053070850834160028082577168687422544574 | 2025-04-16T19:01:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.353666 | [
[
-3.978658,
-0.753142,
-0.121164
],
[
-0.33092,
-1.983427,
2.203271
],
[
-0.199776,
-2.845083,
0.766123
],
[
1.261985,
-4.195627,
-0.482098
],
[
-0.34367,
0.819142,
-1.534025
],
[
2.657203,
-1.499132,
1.645625
],
[
... | [] | null | null | null | null | null | null | 5.604705 | 2.721861 | null | CO_1345953765352465196505208 | 1345953765352465196505208614565856538125280275471613846486723965192839036410627548483907432096522521375343818557149917720800623731774914457994695617611879 | 12853709685830579314411573502893012134352227549104939788324892694136874058528972877678673226708590157058356318622150655510609810747761698546705721451649258 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14429,
3.40684,
9.36643
],
[
1.33896,
7.71337,
-0.01222
],
[
4.52945,
4.51136,
2.79273
],
[
5.24907,
6.06539,
0.11477
],
[
0.93482,
-0.3611,
8.50687
],
[
0.05147,
8.95344,
5.23277
],
[
8.86824,
5.55191,
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_49"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6416666147380169938568060 | 6416666147380169938568060833696589303895351189638158653098117293349054348221000519001803537050640102754083330356713519100723369793988909009313922647975149 | 2025-04-16T17:21:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.687896 | [
[
0.712385,
-0.014599,
-3.661592
],
[
-3.333988,
-2.626329,
-2.684829
],
[
-0.014576,
-1.207066,
-1.918074
],
[
1.88238,
-3.321573,
3.69961
],
[
1.493867,
-0.430791,
0.848326
],
[
-5.015005,
-2.088744,
-1.709618
],
[
... | [] | null | null | null | null | null | null | 6.076392 | 2.800831 | null | CO_9639754817482824055028145 | 9639754817482824055028145051876860430540719460802679736009518124242278704321305581947748154628807421305518608272406710752480914205911209427286479971711758 | 546536373345688563628573103663130972399475614881802193884977125782103662247493288560894591267177508059704765479814401611646389331520063138446354885166241 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64906,
2.68575,
-0.23742
],
[
0.38215,
7.02458,
0.84526
],
[
3.99634,
3.68855,
2.89664
],
[
4.35722,
4.97684,
0.15172
],
[
9.53143,
8.77755,
8.43262
],
[
0.04626,
8.08874,
6.00097
],
[
8.13329,
4.44431,
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_8910"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6418307365176769218946827 | 6418307365176769218946827929453988448842770318597358941554011499980574330386181026463944236796797776733965161672690163939852023315315845624195186666086178 | 2025-04-16T17:47:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.43729 | [
[
-0.351471,
2.467626,
-3.438055
],
[
-2.681755,
-1.884624,
0.114595
],
[
0.700915,
-1.274626,
1.635192
],
[
0.666393,
-0.990137,
-1.637386
],
[
-2.540835,
0.366877,
-0.831838
],
[
-4.513712,
0.173259,
-3.570511
],
[
... | [] | null | null | null | null | null | null | 7.260555 | 2.686749 | null | CO_5808777216025807172394220 | 5808777216025807172394220069375225230865274446453084195161790239406110072800261282606256360629117486843760640643267412864440621602774732863642090150661038 | 13186410145900224955171065180870985604257129598822064471060897213648498361523853674154714504252644543870957977368527021830026450141896271285571414448607503 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.45396,
2.61474,
9.10123
],
[
0.55191,
7.26201,
0.43444
],
[
4.06586,
4.05682,
2.60026
],
[
5.04979,
5.35285,
0.04085
],
[
-0.06319,
8.92581,
8.2345
],
[
-0.142,
8.47711,
5.332
],
[
8.61417,
4.63369,
8.829... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9972"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6418837079028147380855459 | 6418837079028147380855459154018931611220711318876963417205912636866637943333853637833721191073186995261287215940810443686335840910110793816998987739517690 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.066541 | [
[
-5.82548,
0.527267,
-1.976007
],
[
0.006255,
-0.27915,
-2.128981
],
[
0.901731,
-0.08672,
-3.066093
],
[
-2.847131,
1.916464,
3.922696
],
[
3.773044,
-0.075773,
6.439153
],
[
-1.67811,
-1.163271,
0.46975
],
[
-0.30... | [] | null | null | null | null | null | null | 7.463531 | 2.79972 | null | CO_1038731938092369700557221 | 10387319380923697005572211492922821429621853891867400918971783680107324206797775950683175944859306702046349568650802343329413717743005342745531508472615901 | 2219906824540999581552566556691244460883455074459258047097712374836321087561774546996942795844456883874909520845354310708463214968677617518252173901293827 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99015,
3.10333,
-0.18378
],
[
0.30852,
7.4237,
1.12134
],
[
3.85823,
4.01474,
2.99759
],
[
4.81934,
5.54587,
0.32178
],
[
-0.18053,
-0.45915,
9.40923
],
[
-0.04798,
9.05111,
5.96311
],
[
8.77069,
5.22823,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4642"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1192202499252259467418405 | 1192202499252259467418405677108844719251938507901809856148202172815793690989584495030675784371465689201073805400269073316788108007090514458851535288733202 | 2025-04-16T16:49:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.939642 | [
[
-0.66847,
-2.318802,
3.303213
],
[
-1.458958,
-1.138895,
-2.026134
],
[
-2.143835,
-1.370755,
-2.435714
],
[
-4.648263,
5.358718,
3.411391
],
[
1.594413,
-1.225668,
4.539965
],
[
-0.633957,
-0.176988,
0.804851
],
[
... | [] | null | null | null | null | null | null | 7.871455 | 3.301893 | null | CO_1079098019625278902578667 | 10790980196252789025786672559494795563000449733220729766710325098807167858907020254286026845897596115033584796965271766924183165913355139685160132233896280 | 3092174099259878514786661439714614664293053816414989669523504710785012136211617322726244493072634682336111750991305999615304505434672948355806158058443554 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89514,
2.74699,
9.42093
],
[
0.96003,
7.61035,
0.83478
],
[
4.50803,
3.8519,
2.83645
],
[
5.26138,
5.20868,
0.11413
],
[
0.26569,
-0.29947,
8.89685
],
[
-0.14743,
8.91084,
5.81499
],
[
9.32719,
5.3578,
-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_2745"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1193177204076039431856350 | 11931772040760394318563506570027535819393385761352361135832661982380262842455725434254462059062251089140037137459102059653465407076598064804250591272925270 | 2025-04-16T17:41:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.300709 | [
[
0.340527,
8.004132,
-5.247038
],
[
-1.696765,
-1.668322,
3.263509
],
[
-0.262306,
2.293128,
0.861858
],
[
-0.298581,
0.144315,
1.346912
],
[
-2.878896,
1.392185,
-1.479255
],
[
2.454422,
-3.271792,
3.449068
],
[
0.... | [] | null | null | null | null | null | null | 9.576716 | 3.069106 | null | CO_2601538689536981907712098 | 2601538689536981907712098062702085634186055108252434765113085547923862240397053588822689307985014802459262267235805908881146970016387987039905058550086435 | 1175269411502052358615421514648902723306916835373735697149666397202651518651431675767426821960143338182126224244158189212271888882031460621196313341475451 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54001,
3.61332,
-0.44981
],
[
1.27859,
7.54444,
0.20955
],
[
4.19011,
4.01137,
2.73238
],
[
5.13995,
5.63691,
0.33345
],
[
0.44319,
9.06096,
8.15168
],
[
-0.14346,
8.83408,
5.20227
],
[
8.9697,
5.1355,
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_2690"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1193141715952727315824421 | 11931417159527273158244215335070036838077906492955433440521987355525497223409455342365368741813870357262003777729110969824376586972805436988729002482270092 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.345123 | [
[
-0.275409,
-2.728589,
-1.159521
],
[
3.133687,
1.565904,
2.014108
],
[
-2.490238,
0.418917,
0.707698
],
[
2.323327,
-1.813085,
-0.942077
],
[
-2.088631,
0.914021,
0.044866
],
[
0.3696,
-0.089911,
2.61076
],
[
-0.00... | [] | null | null | null | null | null | null | 6.046093 | 2.61274 | null | CO_8188029810617280146855587 | 8188029810617280146855587302986705646537425593915072966187220407971148636550528053527627426802542361614892565382321149401590101316571004255043475108130310 | 1741597967433928443125189004476734033730689086583978218990483695020891010661292866579945637077360818436380034603813828185326931859100049922197693222374545 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65763,
2.28341,
9.46408
],
[
0.97289,
7.11126,
0.70713
],
[
4.3709,
3.67311,
2.88621
],
[
4.91097,
5.22507,
0.30183
],
[
0.0928,
8.91788,
8.67007
],
[
0.09862,
8.49979,
5.84416
],
[
9.11071,
4.87048,
-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_8447"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1190694918301464964474885 | 11906949183014649644748852183495706718371112757440443140597997524471764472320213979218453269474228076392290562343057361705241382774553917572811999934855069 | 2025-04-16T16:10:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.154217 | [
[
2.390482,
0.330122,
-2.242151
],
[
2.948779,
-0.240139,
-3.039918
],
[
-1.263867,
5.230252,
-1.185272
],
[
-1.496732,
-0.170726,
2.122843
],
[
0.488467,
-1.30077,
0.812733
],
[
-0.458934,
1.880059,
0.21878
],
[
-1.... | [] | null | null | null | null | null | null | 5.509788 | 2.533272 | null | CO_7694140862312419410943883 | 7694140862312419410943883021229727504982689236037852314226344437541272696578000832978499861970722461390683092474115445895220531889885867035481842938185439 | 9203426258582162684078809497856049586874283923638261587878360279058087910712952549589059319956633716554236175922895384770714825360252184778482609013680562 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.42504,
2.75309,
9.20967
],
[
0.59177,
7.54626,
0.61501
],
[
4.0096,
4.08219,
2.75208
],
[
4.9114,
5.60786,
-0.08208
],
[
0.28206,
-0.384,
8.97135
],
[
-0.09021,
8.48843,
5.63996
],
[
8.5903,
4.85732,
8.71... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6688"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191296150006473000490592 | 11912961500064730004905923384042063305977821450868178120551090927846046402034187689005787013337998769808368660096457281000999864562342384261057590246106044 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.36387 | [
[
-1.135168,
3.54672,
-1.286922
],
[
0.901077,
-2.342525,
3.017891
],
[
-1.180622,
-0.323114,
1.98143
],
[
0.32074,
-2.622647,
0.795036
],
[
0.408211,
0.108909,
1.701697
],
[
0.845227,
-1.078451,
1.917653
],
[
2.7074... | [] | null | null | null | null | null | null | 6.885316 | 2.997693 | null | CO_6534161829682510146198831 | 6534161829682510146198831297512884899594415669581207840610090675167756573271495532934494565419097746342124950969344783568622043300272124804275530556579512 | 7723443738133544976637540446711482408133935150225394206336402540900079407146926026114723330089481102502343422281379020002255574522232271364108269054570632 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98578,
2.84872,
-0.00187
],
[
0.29037,
7.12955,
1.24031
],
[
3.91314,
3.82228,
2.87966
],
[
4.54795,
5.21574,
0.24304
],
[
-0.38175,
8.8201,
9.12201
],
[
-0.25091,
8.77267,
6.2284
],
[
8.42594,
5.08794,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1660"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191079338051551477261697 | 11910793380515514772616977369751835747902786826875721648696032956310597590191123969125577375702541952505863107378053185948329178249950652729065228270190489 | 2025-04-16T18:22:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.094377 | [
[
-2.614377,
-1.282323,
-1.740114
],
[
-1.443613,
3.021136,
-1.053921
],
[
-0.496332,
-0.74922,
0.700585
],
[
3.41645,
-1.426389,
-2.309859
],
[
2.615405,
0.393611,
2.080844
],
[
-5.4408,
5.562663,
-1.9946
],
[
0.194... | [] | null | null | null | null | null | null | 12.212022 | 3.086156 | null | CO_1607612090520720928511767 | 1607612090520720928511767742590441802389789237899239892005778853601529770932871860208470491694599840591421781643489044912721307124528401203470760460624246 | 9954034446926649086565362130959836318260060015197788782061884006379768649521613545013384798022081158476879028117512875953065474170676012430151844543943454 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04691,
3.29361,
-0.31306
],
[
0.57859,
7.28829,
0.57526
],
[
3.91242,
4.24642,
2.75119
],
[
4.5743,
5.55022,
0.14676
],
[
-0.36954,
9.14105,
8.72056
],
[
9.62747,
8.54399,
5.40205
],
[
8.31926,
4.7809,
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_7030"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191052099380910208017868 | 11910520993809102080178682529969944885853722877125584141730554865424589800102002638444520213221191390607330343447249305558806066752148702814065922864509060 | 2025-04-16T17:44:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.803562 | [
[
1.081159,
-0.587719,
-1.067652
],
[
-3.397522,
-1.880834,
1.139414
],
[
3.485509,
0.77835,
-3.041963
],
[
-6.044851,
-1.298987,
1.001037
],
[
0.206842,
1.796333,
1.780134
],
[
-4.940771,
-3.723208,
0.323138
],
[
-0... | [] | null | null | null | null | null | null | 7.037163 | 2.928511 | null | CO_5505803643687774339608298 | 5505803643687774339608298516759648278075553608567343274390110704760124171983498779266265114443640654002550964729367898003351800588545979506809190671712321 | 2187001474624109592623252578357402104536211566402387979300602820680399785247814179512910070336112133616439474050450895730160461801895356870663325442512776 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40797,
2.83757,
9.14817
],
[
1.63803,
7.56115,
0.16217
],
[
4.67681,
4.13623,
2.57308
],
[
6.0336,
5.62304,
0.00933
],
[
0.78232,
9.21209,
7.98095
],
[
0.52469,
9.12823,
5.26765
],
[
9.42996,
5.10639,
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_684"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191414857349184542356580 | 11914148573491845423565807424492735860735448465569069158150640046153730548988308381696814139176640943025903221263787337992339659555257019738792439119450016 | 2025-04-16T17:11:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.83108 | [
[
5.198058,
-1.601667,
0.120123
],
[
-1.35679,
0.602344,
2.128199
],
[
-1.07525,
-1.074736,
-6.250639
],
[
0.085626,
-1.645119,
2.424082
],
[
-3.313136,
0.92443,
3.466351
],
[
0.113059,
-2.035925,
0.304769
],
[
-2.68... | [] | null | null | null | null | null | null | 7.527149 | 3.365023 | null | CO_8085758139898643762970291 | 8085758139898643762970291181105359924259822834407833992984462871224281154713485007185079993652010631759016533906733450202342618514683734803977145581740181 | 11761927836376232610650543602456598399535092770329725522843061962660776775819998359407431473428637443260703624133708817863315871609574686734386219823295386 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64094,
3.22835,
9.0858
],
[
1.44727,
7.59388,
0.15941
],
[
4.53672,
4.4707,
2.8253
],
[
5.25282,
6.13772,
-0.00086
],
[
0.83037,
-0.31847,
8.52699
],
[
0.37137,
9.07678,
5.32488
],
[
9.15959,
5.10383,
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_6219"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191620576057597589091652 | 11916205760575975890916525150075071877133637175202409172005140232823365149147104779347832115725466038045848656564871863909925297379064403459218171981205485 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.648218 | [
[
0.044619,
-1.176115,
2.344967
],
[
-0.658425,
-0.775115,
0.599932
],
[
1.475639,
2.708009,
0.537342
],
[
-1.871877,
2.304014,
-0.773425
],
[
-1.347304,
-0.558963,
-1.678294
],
[
1.772677,
-2.826544,
2.951393
],
[
-... | [] | null | null | null | null | null | null | 7.223898 | 2.613642 | null | CO_5548065680317160550975570 | 5548065680317160550975570585067673795367680051199246936348789538245230092973937678859533551660604236207738932591025575738954535201097214840282037942839782 | 6321817995298819728308070981414083490892577094759984245238052175075797645501175910965735700737645384914255451893913309246667389730358231631798176771135160 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30797,
2.95104,
9.27656
],
[
1.24123,
7.49734,
0.73521
],
[
4.18628,
3.85703,
2.6461
],
[
5.40712,
5.44153,
0.27225
],
[
0.57402,
9.23401,
8.64251
],
[
0.16297,
8.62678,
5.73455
],
[
9.05052,
5.2999,
8.60... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_248"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191850144536418925720794 | 11918501445364189257207941681484087151163358282225495809559394973527748854349699560780115786124363662826799166118019473298005420143461908581346664357301075 | 2025-04-16T15:45:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.347133 | [
[
-0.072287,
0.591441,
-2.128607
],
[
-2.047039,
0.260451,
-1.075844
],
[
-3.130651,
1.276027,
1.480946
],
[
2.422215,
2.162449,
-6.507921
],
[
0.806033,
-1.286908,
4.033149
],
[
2.198623,
-3.073614,
0.318593
],
[
-2... | [] | null | null | null | null | null | null | 7.272987 | 2.919701 | null | CO_2423512511175874183373304 | 2423512511175874183373304969895169156382126495261329786500800836764136659901898898904760350464876271365886557137302993517577312555545170712843293330846387 | 3998540109913804034040795912581387841416974640544767245853348018851781869041273740812285941362730089345289072960335607115021486137965124678461714061466072 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00723,
2.99667,
-0.16017
],
[
0.07736,
7.22843,
1.25321
],
[
4.02552,
3.65833,
2.95317
],
[
4.72972,
5.31639,
0.63561
],
[
-0.25182,
8.88844,
8.94454
],
[
9.43673,
8.71586,
5.74613
],
[
8.91235,
4.91684,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5937"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191851896915058724513843 | 11918518969150587245138433757964500411600511890469317392174650508481991531603710032791609923146886345152490960930409199859038109271674629835380917175143100 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.583163 | [
[
-0.932071,
1.260711,
-1.356892
],
[
1.787285,
1.051745,
0.769335
],
[
-3.586257,
-2.58698,
2.271453
],
[
-0.68109,
-0.054542,
-5.691087
],
[
2.833114,
2.319267,
1.872916
],
[
-0.291076,
-0.714904,
-1.624015
],
[
-0... | [] | null | null | null | null | null | null | 8.995601 | 3.114316 | null | CO_6103527259573431151837485 | 6103527259573431151837485059561948005146904828349908420247606298304651008573536824649563987480000109435095546904894323515738735004904128668836646956358394 | 5233116020227105744858160232529575623468631413775129996623263799802700810912685213642162987319198046331245690686070657788530945370801544385833495487855007 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33492,
2.98886,
-0.05389
],
[
0.85885,
7.27426,
1.16035
],
[
4.27848,
3.76137,
2.84701
],
[
5.0586,
5.24579,
0.45879
],
[
0.15328,
9.08897,
9.0914
],
[
-0.11614,
8.75923,
6.37977
],
[
9.06221,
5.28364,
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_8323"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1191531156107893730894571 | 1191531156107893730894571463628311376846130397655682044819099697676143280728400633323166029497173727506788735538495117938100159861748766757352003286206212 | 2025-04-16T21:51:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.96321 | [
[
-0.822012,
-1.137683,
-0.886339
],
[
3.55025,
-6.340112,
2.30954
],
[
-0.795258,
1.830345,
-0.38416
],
[
-0.224348,
-1.948487,
0.558154
],
[
-0.459421,
1.247365,
-0.781948
],
[
0.767399,
-0.301932,
0.189167
],
[
4.... | [] | null | null | null | null | null | null | 7.723749 | 2.766597 | null | CO_2971570905606544446810218 | 2971570905606544446810218982021719404356144931066814989837517292105198940722884568517014799431577871438181460772049296571785805647769035158385551467125833 | 3442294523153706973612277765367257124981043309310755962483514306285029727836840558406625606363773574252199705726391849404059593526191703174331636545935805 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75332,
2.67706,
9.28413
],
[
0.42164,
7.58658,
0.78452
],
[
4.33833,
3.88723,
2.53566
],
[
5.05714,
5.67695,
0.10672
],
[
-0.16358,
-0.50356,
9.32666
],
[
-0.06535,
8.85845,
5.82894
],
[
8.61359,
4.82564,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8798"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1192081411051022435455636 | 11920814110510224354556360865785436114384799647795895881735530905716955851925256528618915293606496345014169828016765223002139891040560911569686399805387920 | 2025-04-16T18:25:21 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.543547 | [
[
-2.446606,
-0.997,
-2.75538
],
[
-0.432361,
0.102986,
-2.243893
],
[
-2.35861,
-2.117742,
3.716193
],
[
-0.019244,
0.081153,
-2.916344
],
[
-0.08858,
-0.314306,
0.469435
],
[
1.093249,
0.627615,
-1.5305
],
[
-2.687... | [] | null | null | null | null | null | null | 7.667572 | 3.062812 | null | CO_9686154395991587746245869 | 9686154395991587746245869494073707658808891008605557454454204355994050618389854943275484567033844739886910680590126744187847002631749910487201300789083187 | 8853068799270685110854514969290114808053488729528590126723657337201747985552895885399569957391486406106387585978716352211656908962513926963099027021464836 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33219,
2.85633,
8.90817
],
[
1.27176,
7.84471,
0.40644
],
[
4.58873,
4.04055,
2.48695
],
[
5.54865,
5.46703,
0.01802
],
[
0.85767,
-0.28042,
8.44634
],
[
0.05857,
8.87542,
5.35024
],
[
9.32574,
5.26772,
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_1308"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1192474577694543516112075 | 11924745776945435161120755764762687930923643896495717838431817736598096362966850026633750742585238788757692718653211806013243766794753770819109784446947166 | 2025-04-16T17:20:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.670315 | [
[
2.556869,
1.932176,
-1.358175
],
[
2.560076,
0.097472,
3.098167
],
[
4.104307,
-1.293587,
2.928263
],
[
-0.758608,
-3.640806,
0.972601
],
[
-2.370631,
-1.558216,
1.276969
],
[
1.466387,
2.432298,
1.380538
],
[
-0.5... | [] | null | null | null | null | null | null | 7.379149 | 2.930532 | null | CO_2140716147104442600804797 | 2140716147104442600804797781847193180563300968951324393923902207081848898188426759921234332786160907304224380596069199288782987843060186683278100360416639 | 4940372682212400867947800778697896848759705599851254070183499162605243423860347405416984110434136439517955271594872127400435857730895443155838622983764627 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3385,
3.06254,
9.3612
],
[
1.06779,
7.63809,
0.04071
],
[
4.36627,
4.39421,
2.4542
],
[
5.50125,
5.90523,
0.04324
],
[
0.56638,
-0.28532,
8.477
],
[
0.26651,
8.72198,
5.03039
],
[
9.22965,
5.06872,
8.4343... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3841"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1192594449002430433140707 | 11925944490024304331407071915637772242651669581042942278468863171351664393390412557286881039514264232656061112003211256062615992398213716443071909156041362 | 2025-04-16T20:59:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.199462 | [
[
0.388027,
2.827789,
-2.287676
],
[
0.270042,
0.963213,
0.364076
],
[
-0.149031,
1.630658,
2.134648
],
[
-2.249671,
1.668591,
-1.10383
],
[
3.574555,
0.366109,
3.380542
],
[
-4.97858,
1.965455,
-1.145983
],
[
-0.836... | [] | null | null | null | null | null | null | 5.685858 | 2.615755 | null | CO_1537775083901539441862967 | 1537775083901539441862967476897047324427190435114275900448488550133679767334707428725236040195110765428834222715654619737859709536243082478994836684769086 | 8066921779681795344541771900805526700361511317598438387952789587268324447733981886310714141650310955091207417050494695810423542145714852848035888307112905 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95104,
3.79028,
-0.31634
],
[
0.76781,
7.94864,
0.79774
],
[
4.13267,
4.38464,
2.74808
],
[
4.84811,
5.85577,
0.11385
],
[
9.61203,
-0.24402,
8.72378
],
[
-0.17837,
8.65016,
5.87016
],
[
8.73392,
6.1958,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8195"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1192715728241468871299847 | 11927157282414688712998471575741949017045862517676289030825940603268456230257795484791398358847531776373798101854416530859800445514775753033617945552392654 | 2025-04-16T17:41:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.447403 | [
[
-0.114499,
-2.312321,
0.201067
],
[
0.10721,
2.235776,
-0.539816
],
[
-1.378087,
-0.243518,
-2.32781
],
[
-3.148414,
0.297145,
-1.422534
],
[
-0.082715,
2.433293,
-2.952737
],
[
-4.916712,
1.362298,
1.537382
],
[
-... | [] | null | null | null | null | null | null | 6.291915 | 2.911068 | null | CO_2687178993629465704036043 | 2687178993629465704036043844332691550440713240580327245300440487323467468308127802204377488514596868930836987369146112103950073460098061889479979738928463 | 8773545415918704686816661140243338631970755738880357987281962484425454402310189124320644973078761726749034667002929053465880790627158617810048357297538039 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13009,
3.12826,
9.28044
],
[
0.98407,
7.82943,
0.74527
],
[
4.49377,
4.42623,
2.72617
],
[
5.50821,
5.91506,
0.21474
],
[
-0.13945,
-0.43034,
9.21568
],
[
0.19312,
8.79065,
5.76988
],
[
8.84787,
5.16874,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7512"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1193218055950722055834126 | 11932180559507220558341261822328783315842578717044780128877126647161332646819703535585981386583740888560652960015953230774381779456977865865921649037920230 | 2025-04-16T20:42:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.125407 | [
[
0.530056,
-0.771281,
4.267405
],
[
0.354424,
-1.099284,
-3.140477
],
[
3.674719,
0.159077,
4.262138
],
[
3.089184,
1.387392,
-2.368877
],
[
0.309509,
3.539322,
-2.778093
],
[
1.935661,
-3.114596,
5.83315
],
[
-0.23... | [] | null | null | null | null | null | null | 8.837243 | 3.385852 | null | CO_4207772808704850930515778 | 4207772808704850930515778831085868221212441986452434712365521035136069732195509562120160505774985546083155736724609049215799610538014135948348354932538369 | 293147283296540400092660723231522883954407874194675471164620243674019434834909182834765613474248956775876389298989044763109258667970068462551921805673253 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54019,
3.57627,
-0.11443
],
[
0.82998,
8.00788,
1.45069
],
[
4.0578,
4.2804,
2.81222
],
[
5.16392,
5.64256,
0.53483
],
[
0.10832,
-0.46012,
9.8131
],
[
0.30399,
8.72407,
6.30359
],
[
9.17862,
5.858,
-0.34... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9058"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1193251757532166938104396 | 11932517575321669381043964071528789977012311183876678267721540948338521060782142566618672964150830858579951562901170605358735787109673228194394128472483020 | 2025-04-16T15:09:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.666728 | [
[
1.666779,
7.450284,
-4.564798
],
[
-0.024833,
-0.981123,
-3.631622
],
[
3.213611,
-0.218892,
1.992241
],
[
-3.985442,
-2.740525,
1.171011
],
[
-0.112141,
-0.314663,
0.998736
],
[
1.681363,
3.773854,
-0.01998
],
[
1... | [] | null | null | null | null | null | null | 9.00585 | 3.11965 | null | CO_4398838227450473560602415 | 439883822745047356060241529530208708003167669607463650689087618693889441519486430150647799816137728930275303181785663131156813335792565608986838826405543 | 539351710474307960451529594015562583126113326562179733290262113154424899839048357154873753725638550383230585884620846055830783517528998650232252567595569 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85629,
3.0521,
9.18137
],
[
0.72114,
8.20726,
0.23757
],
[
3.96573,
4.7066,
2.64263
],
[
5.35632,
5.84324,
-0.02014
],
[
-0.14734,
0.16649,
8.67287
],
[
0.04846,
9.01857,
5.42648
],
[
8.54277,
5.56917,
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_5574"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1193955896932548652113935 | 11939558969325486521139351519346059593816013064470568676374328006854209006985131875986033901023238358122600648590901367252621718490312585747233362406423347 | 2025-04-16T19:07:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.661751 | [
[
4.492563,
-0.507969,
-2.35484
],
[
-0.116591,
1.011428,
-3.894625
],
[
0.691907,
1.635646,
-1.020082
],
[
1.846574,
-0.6223,
1.820017
],
[
-2.089453,
2.209126,
-2.39631
],
[
-2.351074,
1.967448,
-2.663998
],
[
2.51... | [] | null | null | null | null | null | null | 6.314101 | 2.73608 | null | CO_1207408327752878945873834 | 12074083277528789458738345734812793866683656362281585946335417759854746523433968845125293072322246165503709716838205707761870133772394372445988829051420805 | 9837719956065082625775240750817183293239556841634635588993360937572644993894018439326397761763666653743381636563116803273593136154752961463346484075466432 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20469,
2.85308,
9.30949
],
[
1.50863,
7.20548,
0.90812
],
[
4.25223,
4.12946,
2.58927
],
[
5.36817,
5.61836,
0.12543
],
[
0.53137,
8.76793,
8.7369
],
[
0.35598,
8.60683,
5.87757
],
[
9.06186,
4.9274,
9.13... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7941"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1193755437165824510927695 | 11937554371658245109276956121052340886326521249137522841967322944589180769303291143256240513082828649729403509923067162359842034530490952722654868929092492 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.895824 | [
[
-1.401961,
2.230868,
2.549256
],
[
0.803779,
0.100038,
-0.358317
],
[
-4.062981,
-2.870623,
1.066786
],
[
2.461856,
-1.641326,
1.662718
],
[
4.354016,
-0.845588,
0.432917
],
[
-0.710319,
-0.9135,
1.799619
],
[
-0.2... | [] | null | null | null | null | null | null | 11.08189 | 3.485109 | null | CO_8419501639584693730880318 | 8419501639584693730880318076774161280860690730449709770287169108204933630129292934766679532471126289757851253066836634822629620285402636526513101518876080 | 7825601910131547328744950540279624894879693166991621575472774956140514638956133098619254485010573465223498536293564802776034011368108603674359714529226157 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5413,
3.00414,
9.10315
],
[
1.09666,
7.86395,
0.15187
],
[
4.53417,
4.43327,
2.60577
],
[
5.52182,
5.88887,
0.05014
],
[
0.29587,
-0.15306,
8.52102
],
[
0.34466,
8.92496,
5.1783
],
[
9.01656,
5.22954,
8.4... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4965"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6466069887219884402172768 | 6466069887219884402172768163580696893768242560955357456090692640103707037377219472610869404241901154432610279525851231315301591612869439194686414108000259 | 2025-04-16T20:28:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.778488 | [
[
-0.045771,
-2.142806,
7.043381
],
[
-0.170391,
-0.533864,
0.252095
],
[
-0.249978,
2.127335,
2.453525
],
[
-1.872124,
1.295817,
-0.449219
],
[
0.610437,
-0.462446,
-2.270979
],
[
-2.343851,
1.996896,
-0.992072
],
[
... | [] | null | null | null | null | null | null | 7.362264 | 2.756273 | null | CO_8410508167131551961418796 | 8410508167131551961418796169092828390858511861593216934462498051602292569279294563799876442865279864716364612708702773585432596846563418800601780654229204 | 6244676614720265658744987036562261564818948864589325232283372194329211023742016441511200601212631474231823660051544459124964564439162280336949595180340738 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18434,
3.11838,
9.32138
],
[
1.16033,
8.03784,
0.5812
],
[
4.25294,
4.1778,
2.69036
],
[
5.6208,
5.83842,
0.50511
],
[
0.23788,
0.03813,
9.13114
],
[
0.19006,
9.2452,
5.82653
],
[
9.0933,
5.27238,
8.90645... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9746"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6470465196275020097398719 | 647046519627502009739871901188734072725429090654921307873090876333151043836807735618270399146625011577339570209626883386095863631852327860481707464939027 | 2025-04-16T20:04:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.019955 | [
[
1.616088,
5.210712,
-4.305766
],
[
-4.919364,
-0.616692,
-0.362222
],
[
0.944449,
2.033474,
-2.461694
],
[
0.016731,
-1.231093,
2.660296
],
[
0.985761,
0.849459,
2.42369
],
[
0.817953,
1.490442,
-0.609921
],
[
2.24... | [] | null | null | null | null | null | null | 8.367884 | 3.330356 | null | CO_3036129808982843623649683 | 3036129808982843623649683963673306753255141783751281843620822534493280597354265240110217722230972222841494060822901821021293970262026169835225799509462890 | 12957664363452106969109283608948926739613108531909344184307477080479651108593700043618964026236568270767449081345473609095863850488080634350880133903556815 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16714,
2.75419,
-0.16569
],
[
0.64463,
6.88689,
1.19638
],
[
4.00311,
3.46813,
2.80945
],
[
4.83055,
5.0903,
0.29207
],
[
-0.0403,
8.477,
8.85526
],
[
-0.19015,
8.33926,
6.25653
],
[
8.58439,
4.97939,
-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_5335"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6439267512200847311324303 | 64392675122008473113243031139105466213184861053309403543976418134284009704135997782491508021568207403349785910802609883516333353659655812202909761267101 | 2025-04-16T17:12:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.418261 | [
[
2.695161,
2.425692,
-1.692579
],
[
-1.469771,
1.348784,
-1.074408
],
[
-0.993046,
-3.118938,
0.428323
],
[
1.814683,
-1.764833,
0.084411
],
[
0.38276,
1.266858,
-0.028551
],
[
1.457298,
0.740931,
-1.160048
],
[
2.7... | [] | null | null | null | null | null | null | 7.140639 | 2.726361 | null | CO_9254733462173795531409348 | 9254733462173795531409348618729912332055174151940550763506340981255439585056021163104454110072718444913535410715037304202652022933106633722266714065708789 | 10740974203326092654128147830577351622966215465903026134080185115100096942018081453597153948988590202444238904621002922971544192883199476448122991340508790 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04704,
3.43,
-0.29629
],
[
0.38084,
7.69923,
0.62316
],
[
4.00365,
4.3832,
2.8613
],
[
4.75718,
5.61409,
0.20767
],
[
-0.24936,
-0.17148,
9.29026
],
[
0.09282,
8.85685,
5.88119
],
[
8.13071,
5.12999,
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_6040"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6453347252731707105817839 | 6453347252731707105817839962683295804448457360511082928732955552377971336651660318389308492037381066356122794893396865453688053863615851908363861305262431 | 2025-04-16T16:56:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.17409 | [
[
-1.385544,
0.45936,
-2.083138
],
[
-0.913908,
-0.711946,
1.326995
],
[
-0.378014,
-0.566151,
-1.645502
],
[
2.464514,
1.578499,
1.511392
],
[
2.568455,
-3.449708,
-0.141304
],
[
0.175511,
-1.116962,
2.495514
],
[
-... | [] | null | null | null | null | null | null | 6.156141 | 2.933275 | null | CO_2085403079090729882420486 | 2085403079090729882420486693722081131028715203072990510054132660369349655717125155746409150282816309385106833345798416143260582844050034959484386738154395 | 3450140935911580600169715190254152794360926050449090476882138433730521978631692044294191366899468329421563861823400251718223593096691529184707246063178413 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.61743,
3.04549,
-0.23515
],
[
0.93408,
7.20742,
0.65098
],
[
4.40788,
3.99036,
2.76915
],
[
5.36463,
5.44325,
0.32439
],
[
0.03917,
9.11022,
8.8247
],
[
0.08228,
8.85217,
5.93686
],
[
9.02528,
4.55901,
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_5776"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6453009367768673340788243 | 6453009367768673340788243224130871772338488830125318898636455479163721368166131387592361735364305608786041004938682716612726253031253686514598409024721392 | 2025-04-16T20:32:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.536056 | [
[
0.10821,
0.134716,
-2.054504
],
[
2.080702,
1.221702,
-0.4057
],
[
1.024257,
-0.882911,
-1.012776
],
[
-3.038059,
-2.284411,
-0.896445
],
[
-2.950597,
0.111793,
1.154138
],
[
2.99296,
0.282426,
-1.281697
],
[
-0.05... | [] | null | null | null | null | null | null | 6.374917 | 2.452596 | null | CO_1095519102856234925726733 | 10955191028562349257267333954033840687486112474367791540047053226930810673282487685540212379377887059745203600980042191901236982659323289121610400194245985 | 6830911417585615314913227730718007913840856106776330118662002933270994995665305926489033911031959262649737998433979641932429166368362179478530335356738342 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.48487,
2.77825,
9.28079
],
[
0.60801,
7.53526,
0.49515
],
[
4.03128,
4.21977,
2.67597
],
[
4.92442,
5.52846,
-0.04981
],
[
0.31969,
-0.40212,
8.86736
],
[
-0.18554,
8.47582,
5.61742
],
[
8.55833,
4.87427,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6694"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6453537983898965584567691 | 645353798389896558456769135004930569229019271797774423494989623505983897708390595728369630998731057110308469416727884665840341718797193017756270721796461 | 2025-04-16T15:44:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.955408 | [
[
1.156256,
3.209912,
0.430971
],
[
-1.806321,
1.110313,
0.02066
],
[
1.045559,
-1.664696,
0.396228
],
[
1.862786,
-5.501554,
3.203454
],
[
-0.283613,
-1.03993,
-0.087193
],
[
0.4882,
2.229465,
2.239553
],
[
-2.59763... | [] | null | null | null | null | null | null | 6.633188 | 2.620352 | null | CO_8255231065146593529194066 | 8255231065146593529194066327191826110270634417344933070922986691424856937915799404567837054990339307787431000604474995320786225588882706297190290170555288 | 10787277006401660785959639189887581017418252495452078548604046557239595751586208890185879654716274274500235840452332240603510145626587403059334422429545093 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90133,
2.9505,
9.16042
],
[
1.29384,
7.92028,
0.47496
],
[
4.40447,
4.37576,
2.72154
],
[
5.13493,
5.90744,
0.07982
],
[
0.29787,
-0.26592,
8.76075
],
[
0.42297,
8.88535,
5.37256
],
[
9.12895,
5.19633,
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_3116"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6460274714431266706787374 | 6460274714431266706787374561613306803131286557946255913681246640827433681313952477059560398152846749442966224293109181432689703669973811254409456925208347 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.923957 | [
[
3.409586,
-0.937945,
1.487235
],
[
-0.321406,
6.009453,
0.235507
],
[
-0.021204,
-1.683657,
0.400445
],
[
1.483945,
0.775565,
-0.113558
],
[
0.517254,
-0.552196,
-3.203869
],
[
-0.432142,
0.485769,
2.523387
],
[
-5... | [] | null | null | null | null | null | null | 6.022648 | 2.629289 | null | CO_6269934923316313276145368 | 6269934923316313276145368978553028430651354909179945835444819113164793446438061235737498212594901987079878350382917949295073085522419006946267553420805942 | 10619634364565623293730955686682725923300769374990516814261648548497503426811326763287157661185916303006019262908651100082359472877396850244599604006062146 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64454,
2.77186,
9.27153
],
[
0.53886,
7.44718,
0.73468
],
[
4.33509,
3.98368,
2.58443
],
[
5.00266,
5.67343,
-0.00296
],
[
-0.08101,
-0.42433,
9.36184
],
[
0.02317,
8.87578,
5.77058
],
[
8.72224,
4.77195,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8789"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6452362304673366689120425 | 645236230467336668912042526092316602325756316492250484227828173143038042284482361303281546445127471608468738865980562878600565328838229103494719087123290 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.279915 | [
[
0.517455,
-0.705365,
-0.244736
],
[
2.068458,
3.362499,
-4.018053
],
[
-1.360891,
-2.789617,
-0.384
],
[
2.002446,
-0.259,
1.866917
],
[
-4.425716,
-1.249379,
-0.489555
],
[
1.124307,
3.768018,
0.205264
],
[
-0.889... | [] | null | null | null | null | null | null | 7.007739 | 2.731584 | null | CO_1279853838288140859016912 | 12798538382881408590169121186792871085780299475696741056568850038132813921993674652027932446080848956343248395243403184964793062426216739319424765388692049 | 5276673444441106419559778758737712166456692651484935246950802628632912106674588226633049600967030831785690416147070014053420357240930770007164694385956740 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78665,
3.23468,
-0.41223
],
[
0.29548,
7.15995,
0.82197
],
[
4.13078,
3.98475,
2.70105
],
[
4.66583,
5.58117,
0.05526
],
[
-0.1507,
9.10319,
8.59356
],
[
9.67136,
8.51527,
5.39413
],
[
8.34879,
4.76695,
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_9642"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6452719559852605498693701 | 6452719559852605498693701761707619996526919586877335136587959364058143898621209808889837518677540504325733221697416767837808629338936095424621540168877620 | 2025-04-16T18:42:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.813956 | [
[
0.571159,
2.511593,
0.658419
],
[
2.769783,
1.169042,
-4.562256
],
[
-0.218609,
-0.801832,
-4.349617
],
[
3.750604,
-1.403267,
1.610351
],
[
1.43301,
-3.900233,
1.356746
],
[
0.878766,
-2.566555,
-1.171348
],
[
2.6... | [] | null | null | null | null | null | null | 6.997866 | 3.208957 | null | CO_4050891937803516254586391 | 4050891937803516254586391234667898084532189068444403424757287535421058273674118906766008811024248417239171644053482556912883943777153476931366024675654680 | 13164742370223981973144525436946879907834805592816555308025724954466406963759511012915527455055420120565992243488972938050009410887805206485641954686409989 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.41201,
2.61221,
9.46159
],
[
0.3339,
7.21788,
0.81613
],
[
4.07148,
4.02517,
2.73291
],
[
4.68988,
5.61457,
0.02116
],
[
-0.16661,
9.08203,
8.5869
],
[
-0.27519,
8.74188,
5.77509
],
[
8.32131,
4.86451,
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_9646"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6456631677405662530838001 | 6456631677405662530838001512634314119954348593603360530403157108393016221660196992186397231985117885830817655895567760831330710575814799671809779547426448 | 2025-04-16T15:43:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.656151 | [
[
2.059893,
-2.130757,
-2.378644
],
[
-0.823771,
7.819552,
1.702064
],
[
-3.09795,
1.131378,
0.878433
],
[
-3.206556,
-0.19228,
2.795293
],
[
-3.005819,
-0.616502,
-2.823922
],
[
0.573891,
0.797092,
-0.358604
],
[
-2... | [] | null | null | null | null | null | null | 8.044937 | 3.000737 | null | CO_1141762082194724256645850 | 11417620821947242566458500658206676688748340806772309454623058377736115461589329893340973197416922554905906412093669246852916806267432816662026457108042013 | 11406599214298537578806850980702204039276275601265702297623493813368289301515143276984487913250793593519302818069895581854561202671867889195318210646025501 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05122,
3.14618,
-0.09321
],
[
0.95091,
7.11084,
1.18477
],
[
4.17806,
4.05622,
2.95253
],
[
4.78327,
5.24684,
0.39727
],
[
-0.0062,
8.94962,
9.13624
],
[
0.09485,
8.56056,
6.37922
],
[
9.10901,
5.32878,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9508"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6458489597758540196696573 | 6458489597758540196696573991812960107000577038106727197321482243950339563194394634727343515814058303591873253431472909342575440824482129665733029451296483 | 2025-04-16T17:18:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.992325 | [
[
-2.62825,
-0.262023,
2.287452
],
[
-0.092147,
1.927259,
0.739514
],
[
0.57168,
1.926258,
0.794506
],
[
2.332065,
0.313599,
1.93025
],
[
1.046594,
-1.960578,
1.190494
],
[
-1.506285,
-3.981083,
-2.374795
],
[
0.4137... | [] | null | null | null | null | null | null | 8.58534 | 2.837456 | null | CO_7983158067208356018026887 | 7983158067208356018026887858631177105393174418427361479901993334115448995408256301695558538015325503043625593432527020289455947599666491732819162333343322 | 12580989074085704406693168759382676860704923784791725322697710231698436457718680588578059523311461263645901731715692206316341961067567856932011747844444629 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28985,
2.67461,
9.16257
],
[
1.46502,
7.36164,
0.14989
],
[
4.63525,
3.99299,
2.50998
],
[
5.45907,
5.40035,
0.0399
],
[
0.64823,
-0.45445,
8.75855
],
[
0.74473,
8.94526,
5.4077
],
[
9.16029,
4.69983,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6800"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6462073475906318170305978 | 6462073475906318170305978363237481467004142134310497719759471369990989599439212033936243095894458553750818798654525449639632777697888804104191763956482096 | 2025-04-16T16:30:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.808563 | [
[
4.115526,
1.121526,
-3.709366
],
[
-1.477444,
-1.092935,
1.177429
],
[
0.679145,
0.205234,
2.635504
],
[
-4.812062,
-3.259589,
-0.939423
],
[
-3.411106,
-0.703663,
0.659818
],
[
-0.371163,
-4.17157,
-3.412946
],
[
... | [] | null | null | null | null | null | null | 5.887561 | 2.588419 | null | CO_3506935024173780364285748 | 3506935024173780364285748568059081429807171989852908638799216303634913186062440145954591550425838606605643172625577181390608849560151385564270254253272576 | 10971250954721633790382927845066846793823038519489228358489753343824332719524668483366800818531183615721396888969436421058070094113014051171524295535901531 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06585,
3.39875,
-0.15393
],
[
0.81732,
7.3728,
0.9004
],
[
4.10552,
4.21627,
2.78332
],
[
5.03514,
5.75749,
0.34779
],
[
-0.13689,
9.11552,
8.7097
],
[
-0.09002,
8.96753,
6.04729
],
[
9.08942,
5.37376,
-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_3390"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6477980361033590261042386 | 6477980361033590261042386912755792236692192431655419595769093412395248153752522073154205793477014163655196996504532822216441367158331408406369925398151517 | 2025-04-16T15:44:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.842169 | [
[
0.871131,
-5.565483,
0.119399
],
[
1.915063,
2.214163,
1.913017
],
[
-0.056323,
2.130073,
0.175557
],
[
-2.873188,
-1.759851,
-0.466538
],
[
1.946418,
0.589743,
1.376113
],
[
1.002261,
-1.048239,
1.318921
],
[
2.17... | [] | null | null | null | null | null | null | 5.634512 | 2.44615 | null | CO_1295483981594758413327346 | 12954839815947584133273460463731597659140950741826649541416489163602386100960978513147950292109555379255180312527122009360031982472876265798625699489224082 | 7763700499600340370358784042299245887577387572343644151618258679450228516194700054524563538450779689147877842198134260401703699702139165080304506325025424 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.60242,
3.49175,
0.25129
],
[
9.8534,
7.68956,
0.8365
],
[
3.49163,
3.96263,
2.92797
],
[
4.44441,
5.55126,
0.35634
],
[
9.52794,
-0.25891,
9.44188
],
[
-0.31493,
8.8175,
6.38506
],
[
8.40953,
5.52603,
-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_467"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6473311814623647713599917 | 6473311814623647713599917496132957571871840712001945750978727158903086571194459999203533206136468774776780135943407720938732135537304460509538016957435361 | 2025-04-16T15:09:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.971606 | [
[
-0.702967,
1.87363,
1.838617
],
[
-5.85444,
-4.335395,
1.283743
],
[
1.32762,
-2.970325,
2.552282
],
[
0.798391,
-1.826541,
1.619353
],
[
2.028815,
0.605891,
4.181128
],
[
-0.36062,
3.961987,
0.458993
],
[
-0.40792... | [] | null | null | null | null | null | null | 7.397169 | 2.832313 | null | CO_1315413618903288910647831 | 13154136189032889106478315324410762756542858184487711137709609972119969609346496945181009252742580129935022965157276605989240452344221381210016149112814957 | 2761154001411213395819853199658306146200825722540222924008679613338654974845042707759696351873340687524367825315495975166850087558291370988469044017172918 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.70006,
3.14477,
9.2887
],
[
1.04946,
7.78192,
0.83476
],
[
4.02442,
4.45803,
2.62593
],
[
4.96504,
6.06534,
0.12576
],
[
0.15319,
-0.43662,
8.89742
],
[
9.68909,
9.00698,
5.27184
],
[
8.85023,
5.225,
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_5148"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6478372885912814718549910 | 6478372885912814718549910477988182220158395105654386267317931001341302225807542900395296442446995915234669690347803743145944890955425317074443879442596449 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.504387 | [
[
-2.028996,
1.684307,
6.792309
],
[
-4.24358,
-3.029066,
0.372974
],
[
-2.370079,
-2.750248,
1.69998
],
[
0.561231,
-3.10352,
0.031301
],
[
2.844195,
-3.411215,
3.675365
],
[
4.687646,
0.80195,
-4.764116
],
[
4.3944... | [] | null | null | null | null | null | null | 9.527949 | 3.219273 | null | CO_1247170026488282898942663 | 1247170026488282898942663407764970548837053076008920055633503985205366520897941321852726442804505065039865923032525125712035016443005528663134554845908357 | 4261358531405976885575839224670548351848272904268969457367377609676833787915606187900382860131654786538369675948093542693910077756715368250132517544517909 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.66837,
2.51849,
9.12898
],
[
0.55656,
7.53589,
0.62641
],
[
4.02958,
4.20425,
2.73914
],
[
4.90094,
5.61692,
0.22203
],
[
-0.05504,
-0.4209,
8.96722
],
[
-0.21586,
8.93785,
5.70127
],
[
8.82868,
5.21347,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7005"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6478359888048599648952683 | 6478359888048599648952683530941201316869933196363727268920119379771518850952859674374241416730526884300014289417468203689921560287963045449246057352865261 | 2025-04-16T17:06:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.848107 | [
[
4.425097,
2.43961,
-3.065544
],
[
-2.473851,
0.194133,
1.623599
],
[
-2.567394,
2.652965,
1.433596
],
[
-2.551723,
-1.162288,
-0.022995
],
[
0.563497,
-0.724044,
0.657006
],
[
0.181587,
2.071743,
-0.883923
],
[
-0.... | [] | null | null | null | null | null | null | 9.828509 | 3.076242 | null | CO_1138947956773171501280690 | 11389479567731715012806905947346056621673373099192808563318593720719841169877317514818048672873233547067804089183966664135160206149189384248760216578686726 | 2431153212561137987008077754819457439915064162367757089325681408415792922745170877478053083782545686609908422452164407107939960213341305462692205851436547 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02432,
3.20083,
9.33969
],
[
1.35881,
7.90127,
-0.17537
],
[
4.38683,
4.4396,
2.4576
],
[
5.57908,
6.14517,
0.03174
],
[
0.39848,
-0.08906,
8.2949
],
[
0.00537,
9.16916,
5.02462
],
[
8.97407,
5.60667,
8.2... | [
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_5014"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6478827100992610443117644 | 6478827100992610443117644059769340233810167399206062128779827345370112108458676568733719050309115968434464735809641688396454285437828689958235216475263002 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.785732 | [
[
-1.660922,
-1.48855,
-2.818541
],
[
0.006493,
4.357414,
0.063692
],
[
0.854902,
-1.264843,
0.881913
],
[
-0.712882,
-2.716266,
-0.468617
],
[
1.594281,
-0.71386,
-0.203232
],
[
1.276585,
3.676687,
3.02661
],
[
-2.3... | [] | null | null | null | null | null | null | 6.139347 | 2.78911 | null | CO_1333206379217009495726643 | 13332063792170094957266435927239531697337485656713790099696310211526529591426335049244092453216446465878087508922247968013889580747709623914131793930357475 | 4857652692146419618941213432085661340851099785678739532469090744985906137177650780291283330226816098866492985633047081870464223251473277856310326455714765 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17362,
3.28559,
-0.32302
],
[
0.28946,
7.4791,
1.22924
],
[
4.06747,
3.84469,
2.77041
],
[
4.90894,
5.55384,
0.14851
],
[
-0.20642,
-0.43274,
9.63427
],
[
0.1221,
8.69762,
6.25411
],
[
9.06257,
5.3293,
-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_342"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6473954682012738034284896 | 6473954682012738034284896937065521213185687868534567509279740283030468947603973476674653189377083860735295898543856750249394462504253288116574033463144680 | 2025-04-16T17:45:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.13781 | [
[
-1.539187,
2.019446,
-0.324354
],
[
1.58231,
-2.564587,
2.580009
],
[
-0.650925,
-0.093068,
2.198532
],
[
0.954948,
-2.000213,
1.909003
],
[
-0.347543,
-0.555078,
1.336892
],
[
0.355616,
-1.763292,
2.076734
],
[
2.... | [] | null | null | null | null | null | null | 7.142394 | 3.024029 | null | CO_7227621173017690973160454 | 7227621173017690973160454568250499879573261291023819322099659275329846022055067610426109754575174402746467659528602771623846039800164774386159569128899452 | 4714562711213882986698099024226843415946502061963476543148117123362833208419561847872220446136943875524504322947062700568922609392804126941795722587856649 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01251,
2.85177,
-0.01349
],
[
0.27518,
7.13334,
1.25346
],
[
3.90777,
3.82355,
2.89214
],
[
4.55179,
5.20386,
0.2324
],
[
-0.37415,
8.83097,
9.11392
],
[
-0.24284,
8.79181,
6.21343
],
[
8.41736,
5.07876,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1661"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_6474979584389654750893053 | 6474979584389654750893053013156806085511343856942868157513612516306926674034543972995486355543150681190769133143654114223953199849925861333218308750600553 | 2025-04-16T15:42:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.164352 | [
[
0.923107,
0.628362,
-2.649145
],
[
-1.13544,
4.141982,
-0.161277
],
[
-1.415283,
-1.661523,
1.90096
],
[
-0.618243,
-3.72202,
-2.0051
],
[
-3.554817,
-1.60183,
-1.654222
],
[
-2.960028,
3.167312,
2.099312
],
[
-0.7... | [] | null | null | null | null | null | null | 6.674992 | 2.777974 | null | CO_6572016419789998932746625 | 6572016419789998932746625698795411420683518853504498352280593519226385092240707108522631904142664490515340912645944734803660542007024895039398483696473114 | 10001818676520914568337333753821887655155313600795067922162567788791728391999568540510254877789696387409846305050404479552985846533523096304755074792214745 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95089,
3.47166,
-0.31262
],
[
0.25089,
7.48096,
0.96396
],
[
3.92922,
4.05998,
2.79819
],
[
4.76664,
5.81306,
0.51933
],
[
-0.28247,
-0.3688,
9.49673
],
[
-0.14699,
8.8816,
6.13837
],
[
8.6915,
5.53847,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4031"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |