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_5030021674909792560391673 | 50300216749097925603916738780218622233089886486396258364269165771533270482412033626623922744287974714757213171854436694831106347906568165721251292676207 | 2025-04-16T16:54:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.253715 | [
[
-0.17294,
-2.66868,
0.69835
],
[
-0.913384,
1.83164,
-0.179887
],
[
0.921055,
-1.953873,
1.680325
],
[
-0.208824,
0.593741,
-2.043267
],
[
-2.920082,
1.017657,
-1.061523
],
[
0.959797,
2.533228,
3.448088
],
[
0.020... | [] | null | null | null | null | null | null | 7.697585 | 2.337502 | null | CO_1174523687675997430518622 | 11745236876759974305186226939618963774899369300795540185534219432273465696576024243849636948524625001847631728147462029712979075592940325442619877201916192 | 865198323428903840636498893019134292011112910433834842913819024468380169977295602778599439366661447595089421639505162480293930518897212608897052727311191 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65424,
3.59123,
-0.37118
],
[
-0.03045,
7.44194,
1.1787
],
[
3.74261,
4.04933,
2.85719
],
[
4.41118,
5.76963,
0.30309
],
[
-0.29837,
-0.51026,
9.55423
],
[
-0.08295,
8.77632,
6.0533
],
[
8.73113,
5.48151,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_500"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027152233019034163635693 | 10271522330190341636356939978921763335112241321643368918141339133067513095587853887920821140824247811558047112064800121735790931308043926826488697649668244 | 2025-04-16T20:50:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.559843 | [
[
-1.213428,
-0.475159,
1.903265
],
[
-0.745375,
-2.152461,
1.165645
],
[
-1.561734,
0.054002,
4.821939
],
[
0.145117,
-0.686921,
-0.461539
],
[
3.213177,
0.123798,
3.841582
],
[
1.352728,
-0.932659,
0.369416
],
[
2.... | [] | null | null | null | null | null | null | 6.765491 | 2.851976 | null | CO_9632791145261142776390891 | 963279114526114277639089192810581996755271793786539013500075553533877600283632290577268860379656166103327361440438131226096879732588035018650385164197327 | 12385636315947233536857838216188322947903828295071067923303238611990342364653559100443721262944103702612015957645548832634085209623833889896137959326757425 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11091,
3.21183,
9.3165
],
[
0.93239,
7.94811,
0.81865
],
[
4.37738,
4.41638,
2.53367
],
[
5.28014,
6.00582,
0.12899
],
[
-0.15167,
-0.31561,
9.17653
],
[
0.15637,
8.89341,
5.81626
],
[
8.76015,
5.33953,
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_7524"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027107285333770908037781 | 10271072853337709080377812192802642276487667403740498493170853177647530603166000141636659665345452018988510098959692475819818169456475963861681415771112991 | 2025-04-16T16:56:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.214553 | [
[
-1.347234,
-4.452225,
0.643252
],
[
-2.165418,
-1.277257,
-0.734326
],
[
1.578668,
0.070115,
0.305545
],
[
-0.789986,
2.378756,
0.698128
],
[
1.730247,
0.814016,
2.530933
],
[
1.721614,
0.881479,
4.938325
],
[
0.56... | [] | null | null | null | null | null | null | 6.924383 | 2.940795 | null | CO_5695066233293530849296658 | 5695066233293530849296658988151585633562665381279196250938732548125457381622299121527866090937411385660061527899401402291429401214796099794154114079751977 | 13338559370312123464803366960800661591988063962408641410856684875148732395963852592167861207474495070514591313873112730893302548752706874562277211897756159 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27888,
3.09262,
9.12643
],
[
1.56954,
7.58874,
0.17669
],
[
4.46584,
4.25527,
2.50282
],
[
5.55613,
5.74163,
-0.0196
],
[
0.5981,
9.20472,
7.86581
],
[
0.17614,
8.67474,
4.91712
],
[
9.2191,
5.24121,
8.35... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_802"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073036793872649129584820 | 10730367938726491295848206798783323541923634590769324172478857283089925744085488696837245217127278247857595923566683285283103327502707009205129248903321876 | 2025-04-16T17:47:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.137981 | [
[
-2.051362,
0.029143,
4.448253
],
[
-2.157545,
-0.318844,
-1.653333
],
[
1.353403,
0.593639,
-3.762791
],
[
2.596029,
0.536292,
6.136112
],
[
0.794869,
0.680758,
0.547774
],
[
-0.062146,
1.626636,
2.919305
],
[
1.03... | [] | null | null | null | null | null | null | 6.684224 | 2.842618 | null | CO_1050922211848237464005980 | 10509222118482374640059809291417564579190708929435873349374540572169854552693205575429186309696412253099155220679788388579884735961480143008074466697708898 | 2655444773905266489774593268830585254049141542155384676384641649053465127732209515541564841785493586571366233007128309774058570973017947619899882126119343 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79745,
2.94312,
9.14433
],
[
0.55768,
7.55351,
0.86859
],
[
3.82671,
4.27547,
2.94333
],
[
4.66372,
5.54438,
0.0518
],
[
-0.20733,
9.22273,
8.64789
],
[
0.29596,
8.59561,
5.68537
],
[
8.64213,
5.20835,
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_6660"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073729116803973869071885 | 10737291168039738690718852836114612837114376355617485903265207624785165846341259798266346802508889391512933840523212284290808963842372890904086526329759013 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.862869 | [
[
4.007035,
-3.76099,
-0.137581
],
[
0.603115,
0.192066,
-0.049327
],
[
-3.40614,
2.765145,
-0.428771
],
[
1.148881,
0.459715,
-0.755376
],
[
-0.730988,
-1.105484,
2.346063
],
[
0.817282,
-0.654936,
2.632039
],
[
3.0... | [] | null | null | null | null | null | null | 7.879711 | 2.883953 | null | CO_5621353397952317912707941 | 5621353397952317912707941213847714277329228320122916665097364562507109746838123578306225904227595035946057971674062556715923692428018994081047327199934827 | 4588170210209896192602277645278036780274985089400429623597906986185565464656443769338417694261607635913936070374234959938633793523280993023369156643699986 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08551,
3.39119,
-0.15504
],
[
0.74638,
7.63747,
1.1385
],
[
4.02229,
3.99381,
2.82196
],
[
4.89778,
5.49394,
0.41002
],
[
0.20493,
-0.2292,
9.71832
],
[
-0.10299,
9.06691,
6.19156
],
[
8.72149,
5.7442,
-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_7198"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073324798904147001176952 | 10733247989041470011769526439626824258580776317654334707837445227397391062228595140039876555953557375273757074838671268789875569125251754418992352569403656 | 2025-04-16T16:04:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.893307 | [
[
-1.186584,
-2.448673,
0.758244
],
[
4.912706,
1.254821,
4.631473
],
[
-2.350028,
-2.873972,
5.130635
],
[
1.815483,
1.076667,
-5.76705
],
[
-0.935509,
-2.57926,
-0.902762
],
[
-2.960671,
2.242583,
-0.050868
],
[
-0... | [] | null | null | null | null | null | null | 6.867299 | 3.281516 | null | CO_2408232294197493439511286 | 2408232294197493439511286121900695480688314801342109348621736783605150813649626471076257144652275483311142703894912279378872230194795633781821908280798542 | 6849212852357267378322530654370107405359021756092016801835035743443321793871729676632804251881674231755085797147418395991683345963935659964868346537142944 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08724,
2.77161,
-0.08796
],
[
0.44908,
6.89674,
1.16072
],
[
3.9157,
3.53096,
2.67716
],
[
4.72773,
4.93686,
0.3715
],
[
0.00925,
8.4939,
8.99572
],
[
-0.23987,
8.30083,
6.24905
],
[
8.65504,
5.08986,
-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_5324"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073454933337921023389759 | 10734549333379210233897596220864965004368022431168467770021920989817344104141490145286650488732510624840949802266864671574714405207076182027924683973925243 | 2025-04-16T17:26:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.414207 | [
[
1.185072,
0.272163,
-0.708828
],
[
-4.539763,
-0.23999,
1.17452
],
[
-0.499092,
2.093054,
1.450137
],
[
-1.55806,
4.1414,
0.63463
],
[
0.703997,
2.014692,
-0.900021
],
[
-0.424619,
-3.160229,
-0.136822
],
[
-1.4363... | [] | null | null | null | null | null | null | 6.233469 | 3.012815 | null | CO_1233063680372638368543440 | 1233063680372638368543440356789849577069114688841140143844399713652733753596534741996147262745543228993076105526332987139738621580262756872994867832542505 | 9916653617238745563102673340224433870761085144664776708381962659832336728885064694880864781863748377238991238532751508461711007491305699755964746145310584 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.74689,
2.97335,
9.04419
],
[
0.52226,
8.0037,
0.21132
],
[
4.08991,
4.03663,
2.53196
],
[
4.93571,
5.39809,
0.042
],
[
-0.04041,
0.00689,
8.85709
],
[
0.06197,
-0.30696,
5.85317
],
[
8.73449,
5.37074,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8110"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073303089080339865591505 | 10733030890803398655915053975304653665073441368403571903377694651835038046785133898172209664930173989463043870117356867746012756343668680566899406511697916 | 2025-04-16T15:42:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.144436 | [
[
0.154554,
-1.542813,
-0.344148
],
[
-2.48072,
1.052586,
-0.967225
],
[
2.940171,
1.230443,
-0.831007
],
[
-0.186948,
1.696121,
0.957693
],
[
-0.661555,
-0.524121,
-1.213204
],
[
-0.983363,
-0.189433,
1.564557
],
[
... | [] | null | null | null | null | null | null | 7.081446 | 2.522561 | null | CO_5826997147332921492763184 | 5826997147332921492763184213895466330785472257535508110914381062480331250639155232892849261539084860220693508760778951074140903512996407099878357637787820 | 11786350822742071454549369185077112253897797307428723881660033968705795230064150521231771628450217562593020438129770756023359089057428895167890136009302808 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19055,
3.48771,
-0.04845
],
[
0.37851,
7.77479,
1.37424
],
[
3.87635,
3.96264,
2.86932
],
[
4.76529,
5.53699,
0.25127
],
[
-0.18424,
-0.24674,
9.81797
],
[
-0.29136,
9.05538,
6.49988
],
[
8.69751,
5.68439,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6574"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073410911100065017183523 | 10734109111000650171835237172770589237853493035147938058725914343840071611524910873547493531123940684137580725810300220666183221364912433492009027868743057 | 2025-04-16T18:24:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.734708 | [
[
1.077309,
0.509666,
2.085301
],
[
3.014304,
-3.623126,
-0.66514
],
[
-1.190054,
-1.720003,
-0.419832
],
[
1.875431,
-1.458338,
-2.612025
],
[
-1.870686,
1.681271,
0.935243
],
[
1.513691,
1.403221,
2.710072
],
[
-0.... | [] | null | null | null | null | null | null | 5.954807 | 2.622816 | null | CO_1250758020977132251506789 | 12507580209771322515067899332212614726228515384695955165423020532719326354762166592087547118154612918673281498874880357377263007211230302442214043879973036 | 5130817578709931393966965995721770402523947644382266160831207549111299891560163202121954652113880667301046894144089213701065898918519007597449696978893722 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9689,
3.25034,
-0.2291
],
[
0.1836,
7.33791,
1.42475
],
[
3.86779,
3.98378,
2.95103
],
[
4.6709,
5.49101,
0.42835
],
[
9.56072,
8.78431,
8.8657
],
[
9.47076,
8.84353,
5.94162
],
[
8.45478,
5.4983,
-0.3338... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2905"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027218604793268143816070 | 10272186047932681438160706431106889817487462231128407228402966063849675072761299803509661575226804993860384478011331762309622612123038538237444092704547809 | 2025-04-16T20:32:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.437165 | [
[
-2.767002,
-5.048021,
-0.257688
],
[
1.018457,
0.490118,
-3.247063
],
[
-0.192028,
-1.249881,
-3.204128
],
[
-0.17373,
4.123094,
1.465449
],
[
-1.004556,
-0.640315,
-1.192604
],
[
1.915268,
3.348349,
0.825565
],
[
... | [] | null | null | null | null | null | null | 8.658362 | 3.044683 | null | CO_1002786016897498713011331 | 10027860168974987130113315771786808697046658126460937832871812928931145700200439418444010275351537098281264748962173353174544708618994583817520760143637908 | 10967183079049189225471172807041544015522401838630320483702704185619496775924221225771133784301078975270416613757868521004118074423061749815564084274356335 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87866,
3.47518,
9.24489
],
[
0.86999,
7.96322,
0.30011
],
[
4.25127,
4.62044,
2.63861
],
[
5.04344,
6.10942,
-0.04767
],
[
0.30423,
0.10728,
8.95581
],
[
0.30345,
8.93523,
5.42607
],
[
8.76643,
5.50835,
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_8598"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074083187516189910370090 | 10740831875161899103700902480962218171543747233283533672114993885401314329957661319770579598532144976473337284827046893016650705310080659952244208847143536 | 2025-04-16T20:22:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.524382 | [
[
2.673975,
-1.945519,
-1.029077
],
[
-4.301974,
-1.869655,
0.604681
],
[
1.647457,
0.475819,
-3.435873
],
[
2.614945,
-0.024753,
-3.244171
],
[
-4.459892,
-0.63394,
-0.775144
],
[
0.540393,
1.6549,
-0.201305
],
[
2.... | [] | null | null | null | null | null | null | 6.609246 | 3.132782 | null | CO_1093317878438757318872968 | 10933178784387573188729688870881574962172635551629668310321416733052588232834353524752923486250593240642171710594994947464492563149308435977959912360062597 | 3079166861317358140501438745582084047882960945537339660021994382693010450635806330123154840280619532470031288454533630944813269379577692204272739785510902 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75532,
3.1405,
-0.28521
],
[
0.28247,
7.48945,
1.42973
],
[
3.66353,
4.06277,
3.03301
],
[
4.41723,
5.37189,
0.42629
],
[
-0.27025,
8.89289,
9.02903
],
[
9.57334,
8.51898,
5.74681
],
[
8.68738,
5.38431,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7742"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027459307658023427770161 | 10274593076580234277701612072893559180750652617876808746442895670437527855321446171812088906948695284696036840573975888308659552144000082899159431193678963 | 2025-04-16T17:44:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.518675 | [
[
0.566052,
0.264991,
2.689535
],
[
2.007675,
1.578136,
1.427941
],
[
-2.73817,
1.621629,
0.484614
],
[
-3.913319,
-5.643083,
-1.206997
],
[
-1.693994,
-4.389331,
0.060498
],
[
-0.200314,
-5.502528,
2.382972
],
[
2.9... | [] | null | null | null | null | null | null | 6.972467 | 2.957307 | null | CO_8266916571993831181379803 | 8266916571993831181379803565635150434292543335247887903319489547157407470628422120732258032767318130987076337703664963543950007904863690012046854853203601 | 642577541336586402017599191117007564618683452363907574870660761458114101321016409700499871700762651836424029192920611049605370534987507159003740559188573 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.53852,
2.95487,
9.03903
],
[
1.48321,
7.49889,
-0.11216
],
[
4.84516,
4.22543,
2.52595
],
[
5.88721,
5.86468,
-0.01274
],
[
0.77922,
-0.38753,
8.47418
],
[
0.43229,
8.63583,
5.29766
],
[
9.32831,
5.06743,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_770"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027460827572070319699429 | 10274608275720703196994299234774030537695513885231976574617231881920393961321918209393489262048568795006809240874880841674398729523960282660598737432317266 | 2025-04-16T17:10:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.044164 | [
[
-0.998493,
-0.604696,
-1.862564
],
[
3.207336,
2.545794,
1.469887
],
[
-1.709028,
-0.546734,
-0.613911
],
[
1.822658,
0.293324,
1.221081
],
[
2.890754,
3.14851,
-0.365967
],
[
-0.465913,
3.362381,
-2.215039
],
[
0.... | [] | null | null | null | null | null | null | 7.985245 | 2.987435 | null | CO_5652969361659202673251514 | 5652969361659202673251514623221062106688411984728049282704219426717708372403312433306653512494163559272041915518136667299966500471367178663289345877364008 | 4282898322452921531485923476945600981706312749356562542164393257163139492545460730015840783691028276272492186679844760946366317243633542011705192659399309 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8081,
3.27558,
-0.29897
],
[
0.06722,
7.70864,
1.23885
],
[
3.73452,
4.0634,
3.00918
],
[
4.52546,
5.30765,
0.24265
],
[
9.60872,
-0.26959,
9.3733
],
[
0.13592,
8.75751,
6.485
],
[
8.83166,
5.46812,
-0.32... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2966"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027544835220893969171167 | 10275448352208939691711679923174283906770323860332527105302900324236674991301904220951506163017210258153450360652718851660950441495139693903586147906575772 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.771557 | [
[
-0.078584,
-0.094636,
-2.396513
],
[
0.133665,
1.053357,
-3.19097
],
[
1.873526,
-0.795144,
-0.156571
],
[
0.546295,
1.06107,
0.383979
],
[
-1.320693,
-0.093602,
2.240012
],
[
0.090801,
-1.635805,
3.79363
],
[
2.06... | [] | null | null | null | null | null | null | 8.483377 | 2.577526 | null | CO_2860305444029718231054876 | 2860305444029718231054876727472981580310795811170462895777899697100071705613845752592602220798374727667411663902567967017566352387513239179397971692313151 | 5535524125046240217970781720750527302963824814705122182431644909200587931658367961057377523338235068486304811553705377356382017707117249981797886254391628 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87997,
3.36728,
-0.1923
],
[
0.28177,
7.8094,
0.79222
],
[
3.84137,
4.15034,
2.84798
],
[
4.86498,
5.66388,
0.2517
],
[
-0.1896,
0.09995,
9.26895
],
[
-0.028,
9.27183,
5.80572
],
[
8.8717,
5.5283,
-0.4750... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_927"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074884415478032403715592 | 10748844154780324037155924042412194372089428764344326842050407708876878696649272410196748532096213664929461734954588478460244972992039634445324663450793156 | 2025-04-16T20:18:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.044829 | [
[
-2.17786,
-0.799753,
-2.456709
],
[
0.068571,
-3.004091,
3.113719
],
[
-1.867605,
-0.769226,
3.476176
],
[
1.172036,
1.446845,
1.639405
],
[
1.595193,
-2.295654,
-2.423838
],
[
3.508742,
-2.897761,
-3.253175
],
[
0... | [] | null | null | null | null | null | null | 7.696196 | 3.147976 | null | CO_1086435348397927432646857 | 10864353483979274326468574744992039237852389602420196748836636209351505828959579710269920373238262242254674842554519308956734902508280595998374522102210863 | 5788823282609378182288246209166066969978367768872140534993132190230851392226745351085600484210030871979112102803281203849620747053174507748174833924193289 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9511,
2.99268,
9.36885
],
[
0.86224,
7.52697,
0.86769
],
[
4.38804,
3.79305,
2.61268
],
[
5.04671,
5.61107,
0.23827
],
[
0.2403,
9.18621,
8.79518
],
[
0.04315,
9.02246,
5.97416
],
[
8.86272,
5.04004,
8.82... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1854"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074860357042696671534979 | 10748603570426966715349794190283461321276398494559762811581735765391204324400718570114696701047936777184082431191161592555507433248311285084318038180735849 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.8428 | [
[
-5.690567,
-4.57346,
0.322912
],
[
-4.449716,
0.771288,
-2.441449
],
[
-1.954384,
4.012394,
0.477044
],
[
1.829057,
-2.793868,
5.271557
],
[
-3.845428,
1.064621,
-0.106785
],
[
-4.570336,
3.924895,
-0.407034
],
[
1... | [] | null | null | null | null | null | null | 7.30776 | 3.138046 | null | CO_4058078828664604853032879 | 4058078828664604853032879606053334568011227416284955331538205254063682306673010285291106435334828131815602475587081215946791894223084215839962624213304569 | 4058912073961262121363402043770100895196585906588125878719149767845385817090673680632659673019087744859877907445705702945070735588771513734016952967642268 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.8313,
4.11001,
-0.36142
],
[
1.59462,
7.65476,
0.35819
],
[
4.34562,
4.42406,
2.57313
],
[
5.33198,
6.18191,
0.05826
],
[
0.731,
-0.20079,
8.81668
],
[
0.47286,
9.10827,
5.43618
],
[
9.02652,
5.4729,
8.81... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9827"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1072919395786706489178504 | 10729193957867064891785041809279985851367438898406442186056617126664219546432167985801346644306990295040595328115852458047501488781357275491506066790502372 | 2025-04-16T18:59:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.500898 | [
[
0.277716,
-1.26986,
-0.170476
],
[
1.982119,
-0.604002,
1.147238
],
[
-0.568679,
3.800084,
-1.243382
],
[
0.783475,
0.058311,
-2.699321
],
[
-0.920969,
-0.730183,
2.166554
],
[
-1.71664,
-0.301122,
-2.045477
],
[
0... | [] | null | null | null | null | null | null | 7.2703 | 2.806534 | null | CO_3121946666673948373443364 | 3121946666673948373443364481422814752024111467471880744366871064709516456274617241396877920700892834185588227636560002244374044975979483871819691565580527 | 11583861370289563521218047531874975852454398501905633851315392887641597539508456032713979686658347518508852290325197965956493651142672493803825171379770358 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92314,
2.65691,
9.34336
],
[
0.94518,
7.52313,
0.58682
],
[
4.37557,
3.77675,
2.67207
],
[
4.95029,
5.4531,
0.09673
],
[
0.17868,
-0.37931,
9.04864
],
[
0.5341,
8.83759,
5.85252
],
[
9.11374,
5.35735,
-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_3345"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1072909628831683677018315 | 1072909628831683677018315004554981769234982869417454205112104509918115999483265003477911596618001900435095606359354061254485782534112831950539421906290465 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.480883 | [
[
2.931069,
2.333685,
1.683077
],
[
1.749302,
-0.112925,
1.990998
],
[
1.730667,
2.681393,
-0.780655
],
[
-3.456086,
-0.32761,
2.810416
],
[
0.343444,
-0.896784,
-0.995137
],
[
-3.521805,
-0.021055,
0.045352
],
[
2.1... | [] | null | null | null | null | null | null | 7.684472 | 2.7037 | null | CO_9264356010293246192573155 | 9264356010293246192573155948015225891713791945018494978684722102262980009925986055670226055842473396979311714520354929356737423558037765642150905500782078 | 9931850307201634019424067240276667998793764373421850375495874764784810072080697144567224549944769573678985727017145930591336181565758980742148224309560049 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10032,
2.96381,
-0.3866
],
[
0.74604,
7.13688,
1.09603
],
[
3.94995,
3.68498,
2.71876
],
[
5.06646,
5.11536,
0.08608
],
[
-0.00038,
8.97549,
9.12602
],
[
0.00549,
9.09895,
6.10584
],
[
8.98351,
5.26758,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9000"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073111844508167103491236 | 10731118445081671034912364531415555422918326767575157865393714318144666972074023929267444617610955461352790722117438559025150428213117213561335757596663749 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.312339 | [
[
-4.148301,
-2.005032,
-0.359284
],
[
0.942405,
3.667867,
0.66384
],
[
-0.455008,
2.177548,
-2.744681
],
[
-0.21485,
-1.844711,
2.096186
],
[
0.006032,
3.371165,
-3.439245
],
[
-0.982413,
0.063748,
2.665419
],
[
-1.... | [] | null | null | null | null | null | null | 7.276375 | 3.311207 | null | CO_1024057279850567242113115 | 1024057279850567242113115885166507312869795574438339110251331864361735637942252067843788001814512792481182936884701488901951902749420585774986298629477108 | 13156788335244687437019352534232785195985335512834914011362606433796068312249372857436247186473708617961222182133555514922415048829997829575379916282275824 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16655,
2.93105,
9.06488
],
[
1.4129,
7.56043,
0.07165
],
[
4.45042,
4.08729,
2.57493
],
[
5.19984,
5.72053,
-0.13791
],
[
0.75036,
-0.45693,
8.47586
],
[
0.31369,
8.66017,
5.12528
],
[
8.9065,
5.06524,
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_3782"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1073049877673921795566584 | 10730498776739217955665842263902583678014407428076885173453405282479681402644935875172775423722540629757538908033371955285587293579914410422957965357706207 | 2025-04-16T17:42:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.074667 | [
[
-3.608839,
-1.588063,
0.37357
],
[
-1.010671,
3.475861,
-0.773748
],
[
2.455797,
2.707498,
-1.68343
],
[
1.127161,
2.461067,
-0.274936
],
[
0.627287,
-2.785791,
-0.237331
],
[
0.387953,
1.422252,
1.513864
],
[
1.48... | [] | null | null | null | null | null | null | 5.578249 | 2.654084 | null | CO_7858739500074136650245297 | 7858739500074136650245297987205598461274723803252089307521457265068411119639681440435987102021195768947536511228310054933969805390869357325288271855173548 | 5094222815823103735281272652689220187190558523138056111730488631166868786180305442955734436154658419961478672487209101642717317300095726922566498788011205 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24392,
3.48264,
-0.02311
],
[
0.35931,
7.76103,
1.37924
],
[
3.90196,
3.93092,
2.89608
],
[
4.7349,
5.52266,
0.28823
],
[
-0.19611,
-0.18565,
9.80753
],
[
-0.31819,
9.01518,
6.52277
],
[
8.71148,
5.64881,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6572"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074138863733180112351219 | 1074138863733180112351219182480184436035873560575671548780056607429159897510453768612981576858806110005072105283924043638191272350639138051971242912851142 | 2025-04-16T18:33:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.987782 | [
[
-2.037113,
0.49185,
4.804493
],
[
-3.980676,
-2.350054,
1.036074
],
[
-1.696329,
-2.486371,
-2.128416
],
[
-0.179078,
-0.395821,
-4.389015
],
[
-0.048793,
-2.286221,
-6.426569
],
[
1.430563,
0.059727,
1.1574
],
[
3... | [] | null | null | null | null | null | null | 6.821288 | 2.927838 | null | CO_1945671708933634896813076 | 1945671708933634896813076243240743383322268602736196931217201528414433395937014808979154881839384369613550599640551408285748732980703831977034527702791194 | 8804504070871563925848878313134171710355430433410096285615097569075209707974197977783664512754751126477972879813160266690131208611638633092834927814652470 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.68944,
3.28329,
9.19453
],
[
0.51708,
8.06204,
0.39089
],
[
3.82037,
4.57306,
2.79995
],
[
4.74794,
6.10148,
0.3475
],
[
-0.33016,
-0.00508,
8.99077
],
[
-0.20951,
9.27811,
5.5017
],
[
8.49078,
5.34061,
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_8149"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074496620299020364160270 | 10744966202990203641602706980880484855289775924107326410987360360476588430501889372846874034636311992761471578386094945542826061205356122952590919108943161 | 2025-04-16T16:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.061238 | [
[
-2.935685,
-0.352873,
4.311339
],
[
1.252349,
-0.207751,
-0.120531
],
[
3.062936,
-1.091751,
-4.81135
],
[
4.405917,
0.509567,
1.964946
],
[
-2.322177,
1.617835,
-1.581357
],
[
1.706335,
-1.745459,
1.027289
],
[
-1... | [] | null | null | null | null | null | null | 7.209666 | 2.860927 | null | CO_8893214346903063363707095 | 889321434690306336370709594250691050776124169983926629422232794727734125866852618096020210988903166129352684392113117075869530991732466405544866684089074 | 9831645868586623414443270611717550956772351584996549868152187439230689616142758454991066567719328182563644919253908388161011732001148091132501394704816365 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17273,
2.69241,
9.25912
],
[
0.95427,
7.63743,
0.61111
],
[
4.1382,
4.03802,
2.63636
],
[
5.11567,
5.47437,
-0.12588
],
[
0.36745,
-0.44633,
9.10836
],
[
-0.08259,
8.93083,
5.52744
],
[
9.05657,
4.88898,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3698"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027837184859745512169475 | 10278371848597455121694753871731777595440011207488425242035000732747655571996928594236806211850278808741440180807007881105768374007241031505679052492622831 | 2025-04-16T17:11:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.515504 | [
[
-0.700819,
-3.006536,
-0.672595
],
[
-1.313216,
-0.236455,
0.523549
],
[
0.010589,
-1.751503,
2.373775
],
[
0.596993,
0.577776,
0.511898
],
[
-2.351152,
-2.13519,
-0.209543
],
[
-1.001413,
0.106966,
-2.672348
],
[
... | [] | null | null | null | null | null | null | 7.267644 | 2.959492 | null | CO_8954747887023630220444730 | 8954747887023630220444730042517573853808743321295080185515184806265386216738027037779892493533281833432591241243505431445723532218097049017952385603313490 | 2161096475746573007601038076057357344722652460134949848017929536511549115701086823378616473006334939948234359803833986655102888213525039886880753518544825 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15679,
2.67422,
9.26754
],
[
1.03824,
7.62719,
0.462
],
[
4.57852,
3.79857,
2.48929
],
[
5.34058,
5.35167,
-0.00935
],
[
0.73851,
-0.25023,
8.79997
],
[
0.19456,
9.14931,
5.28382
],
[
9.0403,
4.80364,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3725"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074975146142190122438455 | 10749751461421901224384557689003213244376370760247247818430494224834984116210070319157437142807866508240246784306188740803730372862914679549810764384447612 | 2025-04-16T16:50:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.516623 | [
[
-0.953821,
1.293891,
-3.378669
],
[
-3.000188,
3.384632,
0.319566
],
[
3.834097,
2.828938,
-0.05317
],
[
-3.894099,
-1.65045,
-2.822766
],
[
1.891709,
1.097584,
-1.197362
],
[
1.318066,
-3.319608,
0.901336
],
[
0.6... | [] | null | null | null | null | null | null | 9.27413 | 3.098086 | null | CO_8066167676273494383301886 | 8066167676273494383301886631973388159041584211150517004772374796000388115752776798787754332137830861095180444170666124251067878378137211759422682125082441 | 13031210096632975552055864677916752020451061071525303592540671487081675856798945500579695832580013897962021528342211921028849429242308508782066897870502673 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03066,
3.17929,
-0.08516
],
[
0.21427,
7.36542,
1.52292
],
[
3.76088,
3.85033,
2.88979
],
[
4.8358,
5.43668,
0.42615
],
[
9.26376,
8.85119,
8.93294
],
[
9.51513,
8.94736,
5.96536
],
[
8.44642,
5.5897,
-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_2914"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074940732523818394231731 | 10749407325238183942317319903381626727000698715450624217429383935427449938000389992841054014941276276166390134664247126720536189079701706410900334745528582 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.207886 | [
[
1.101965,
-4.60877,
-1.419232
],
[
2.905261,
-3.804235,
0.096627
],
[
2.127211,
0.081695,
-0.803387
],
[
0.477426,
-0.358273,
5.580811
],
[
1.799699,
-1.029116,
-2.411509
],
[
-0.288311,
1.648497,
4.723586
],
[
-2.... | [] | null | null | null | null | null | null | 6.94608 | 3.101956 | null | CO_4439525898369793630859965 | 4439525898369793630859965652894529009393644770649161195758517154117859548194669040639081295692741319676237247019481301597319392120895214278661048726254809 | 10451408054081773092165070393011209445166766803658786268514436219810680234169564297146571193613623031291826010065004206372168788699819017613923730512280484 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12789,
3.30098,
9.35704
],
[
0.70807,
8.17541,
0.70737
],
[
4.16199,
4.27056,
2.63333
],
[
5.28058,
5.874,
0.13304
],
[
0.22725,
-0.03322,
8.97016
],
[
-0.01236,
9.15153,
5.48553
],
[
8.97496,
5.32348,
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_5111"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027644385456921672731117 | 10276443854569216727311174113558185369423609799510923756400246266878364198769978221430571683434725630937076773860252898574892999782023821987477888243800656 | 2025-04-16T18:54:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.308534 | [
[
-2.88427,
-4.412095,
2.241322
],
[
-1.068982,
0.304846,
1.9542
],
[
2.185303,
2.47617,
-2.299549
],
[
2.208371,
2.771582,
1.784931
],
[
-3.57136,
0.007114,
1.020991
],
[
0.868584,
-1.486241,
-4.051691
],
[
1.927398... | [] | null | null | null | null | null | null | 6.449737 | 2.787382 | null | CO_2172265853161131588420249 | 2172265853161131588420249015965639151296712253381676663537393907309359566597742792442205956927743010085665178873482756676297304694501694490885106960134405 | 12813898048705673141537466979060198292207360317930984595144926309745791058036647044518671235230761750929946111688866096393421267102567000433963012174932674 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15575,
2.78176,
9.15251
],
[
1.23107,
7.42672,
0.31259
],
[
4.39569,
3.97178,
2.87762
],
[
5.29773,
5.34328,
0.18651
],
[
0.51257,
9.12651,
8.23195
],
[
0.46721,
8.91266,
5.37521
],
[
8.98428,
4.92019,
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_3295"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027658122840243713625276 | 1027658122840243713625276475332813332043590680271348696339479371147457232007446740639958919779182924073294713520400221194702293370469552744889366632517510 | 2025-04-16T15:44:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.084034 | [
[
-1.817346,
0.918736,
4.768304
],
[
0.327336,
1.433207,
-3.909994
],
[
-2.163948,
-3.724343,
0.923151
],
[
1.598329,
-0.094179,
-2.617409
],
[
0.497565,
1.512423,
-2.793123
],
[
-0.907525,
5.142212,
3.181309
],
[
0.... | [] | null | null | null | null | null | null | 8.224835 | 3.430129 | null | CO_8226917565934690041673618 | 8226917565934690041673618917635427656665515884585999537771740134999208942226371044645906462402275750773390572356572517421495551291096034867153933699802451 | 1942980382267044275310082458223147335118976501497572000474296541305574846856276180185064867720771640478777788090715295987181152352589535788547830747047921 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.61002,
2.90914,
9.01877
],
[
0.75424,
7.68616,
0.23148
],
[
4.1377,
4.3628,
2.46795
],
[
4.81398,
5.62536,
-0.10151
],
[
-0.06982,
-0.43481,
8.66748
],
[
-0.06246,
8.9559,
5.19255
],
[
8.58479,
4.89339,
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_9255"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5031095869389726767392440 | 5031095869389726767392440260064791099620675027608375587842209322630582642412448532862186345936576789404351148003951797288030288581514053017518593351498806 | 2025-04-16T15:42:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.792128 | [
[
0.562041,
-1.40641,
0.273131
],
[
-0.026065,
-3.989954,
-2.214712
],
[
2.669192,
1.986211,
-2.554838
],
[
1.24885,
2.767852,
-1.980956
],
[
2.367439,
-2.106971,
2.406238
],
[
1.153296,
-0.736101,
2.207912
],
[
0.31... | [] | null | null | null | null | null | null | 8.373355 | 2.757071 | null | CO_8124948845922655730865769 | 8124948845922655730865769022823955632652151975031550121619247722576261898792724365626023599326268346302127750717241292435276729828610530365177724826056585 | 1412528474005402964480126513178914472644798265019644747550658876056440159594535138899655136386063592890381863666060763804989614846455728152362441826705591 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.53757,
2.65659,
9.42031
],
[
0.30914,
7.4501,
1.4703
],
[
3.76896,
3.97189,
2.78956
],
[
4.63067,
5.241,
0.13146
],
[
-0.0287,
9.10112,
9.13168
],
[
0.12827,
8.81723,
6.22321
],
[
8.73999,
5.38609,
-0.427... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1599"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5049819994866505962110089 | 5049819994866505962110089868998821886903029741926518700599545489657051028410101193524588691774923016035052417388962567608158433807133703043605955998263461 | 2025-04-16T17:14:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.256963 | [
[
-0.918483,
-1.657539,
4.116411
],
[
0.414069,
-3.470823,
-2.515034
],
[
3.219475,
3.121538,
-2.689188
],
[
0.590662,
1.712749,
0.310635
],
[
1.76974,
-1.695076,
0.77029
],
[
1.027905,
1.366471,
2.428131
],
[
0.6924... | [] | null | null | null | null | null | null | 8.378638 | 2.740962 | null | CO_9342063253519459045468516 | 9342063253519459045468516416368285894721619208399177123008011898595367444423337130099886905401485700956263219650933737114255251348436464300348120742595969 | 3781386293229054632422419436356017239000585877404027641165414167171771304471085692227855567299609397663059461053211791798132840686452520167021237587235310 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.54395,
2.6345,
9.3661
],
[
0.30914,
7.41243,
1.50921
],
[
3.76629,
3.94512,
2.80896
],
[
4.62744,
5.24042,
0.10033
],
[
-0.0249,
9.08629,
9.17286
],
[
0.12142,
8.7898,
6.23565
],
[
8.71487,
5.37153,
-0.33... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1601"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5049417887354280656746425 | 5049417887354280656746425973974868372638713461385513142433409247358800802899704879079459649326864255875023634582433845828192156700140241438467902272521535 | 2025-04-16T16:10:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.639995 | [
[
0.342638,
0.481321,
-1.077834
],
[
-2.196632,
-1.726332,
-1.878639
],
[
-3.904284,
1.465956,
-4.217225
],
[
-1.600888,
-6.177952,
-1.158067
],
[
-2.261143,
-1.68247,
-1.517148
],
[
-4.086151,
-2.379269,
-0.61967
],
[
... | [] | null | null | null | null | null | null | 9.286792 | 2.809347 | null | CO_5550218302844503735064065 | 5550218302844503735064065032500197456778409706153667996507509382930331262757049455094663033189166079235050233790565355653558372528221153596797897672039853 | 4638035418762821282183342227057651255791536838110874965429013410713938663658895007043526759541649390513728625089947947624446466855196712506482706884396953 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9949,
2.67463,
-0.17858
],
[
0.54366,
6.98659,
0.82446
],
[
3.94374,
3.60202,
2.88694
],
[
4.64574,
5.12234,
0.29945
],
[
0.07628,
8.89857,
8.91324
],
[
0.02872,
8.5932,
5.97262
],
[
8.73149,
4.80338,
-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_8952"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5047873127513819337525452 | 504787312751381933752545208757837463098093481212675662767884304815008297174553829239742763017457066365312034256831700881308575256425615589304332631579614 | 2025-04-16T17:29:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.413988 | [
[
-0.262885,
-1.236483,
3.61738
],
[
2.967463,
3.016763,
-2.507207
],
[
0.018449,
1.666755,
0.510357
],
[
2.200067,
0.80097,
-1.562652
],
[
-4.825075,
0.619959,
-0.127229
],
[
-2.493059,
3.763751,
1.168521
],
[
1.197... | [] | null | null | null | null | null | null | 5.781027 | 2.806982 | null | CO_4828672190612619858485438 | 4828672190612619858485438578486289642919730126361664078570429058044643316825748731732471744124811232954996292188987050960864954099871602567311770469482205 | 8836168452326852358154360683436573451079925689844921631897657405982357496221013357460706698079734370930899989102381919095434985930693563092236998034382905 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18679,
3.19957,
9.38824
],
[
1.15276,
7.84088,
0.64663
],
[
4.44096,
4.19524,
2.71759
],
[
5.48355,
6.00283,
0.58439
],
[
0.41891,
0.05125,
9.05559
],
[
0.07254,
9.20466,
5.72924
],
[
9.09772,
5.33741,
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_9761"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5047091343045874076466580 | 5047091343045874076466580040801672112404001354498351703549608619454335051365231864195336309915205750003547604755260874757615644078399566815778252973028285 | 2025-04-16T18:44:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.488849 | [
[
2.40344,
-0.448385,
-1.877735
],
[
-1.847383,
-0.567554,
-2.858396
],
[
1.50127,
-0.94712,
-2.198574
],
[
0.703449,
-1.168399,
2.209868
],
[
-3.590834,
0.758901,
0.736601
],
[
1.301109,
-0.724651,
1.548994
],
[
1.6... | [] | null | null | null | null | null | null | 6.769451 | 2.672227 | null | CO_5767565393504463866086194 | 5767565393504463866086194676829095549603049691852386491913328838120260757852397114094765561762031019286713293585639881883453381289769864612404587510397304 | 6468505874481325391370953234520687931521564329355228620015698424223346142938744071277671026246679965063993158792668301084911378841718956853929106486443451 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95127,
3.47647,
-0.37681
],
[
0.76818,
7.70063,
0.90083
],
[
3.82697,
4.29623,
2.66213
],
[
4.68246,
5.60107,
-0.14329
],
[
0.17281,
-0.29134,
9.47341
],
[
-0.02812,
8.98068,
6.05617
],
[
8.30935,
5.25171,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4580"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5033123073542987195873084 | 5033123073542987195873084294981489319476936796460050892658773834619986220931978918026242178321707131780700010443619642474955785693225346132845549294616620 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.813455 | [
[
-0.220191,
0.42753,
0.562067
],
[
-1.939222,
-5.062804,
1.823863
],
[
-4.710225,
1.45026,
-0.582961
],
[
-1.200526,
0.245199,
-0.709683
],
[
2.929312,
-0.648694,
1.902773
],
[
1.974891,
1.410144,
-3.870238
],
[
1.0... | [] | null | null | null | null | null | null | 5.913801 | 2.850172 | null | CO_2106162710122188428282312 | 2106162710122188428282312341257595326959456553570000540167016514591244539216686319257631259464515625070003869869372368893338325493547714022265565453898203 | 12752847222901742747754363538211665468509418734100127198176015776191086447772628340331249594277343179974060653307331918335522218472693081866552588651498299 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0997,
2.93312,
9.24762
],
[
1.0043,
7.83845,
0.71446
],
[
4.59175,
4.34668,
2.70341
],
[
5.47916,
5.89946,
0.22406
],
[
-0.11846,
-0.45238,
9.11386
],
[
0.02864,
8.7963,
5.85384
],
[
8.84364,
5.14705,
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_7505"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5033078166959149129600369 | 5033078166959149129600369006516217136741345801860331869378959628084076249024872939672165913600662429316527310227837314746564761190247627007559756901976907 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.725503 | [
[
-1.269895,
1.11203,
1.233233
],
[
3.397611,
-1.530886,
0.141376
],
[
3.27248,
0.888793,
-3.736863
],
[
-3.960849,
-1.532049,
0.508953
],
[
-0.029416,
-3.113262,
-0.519097
],
[
2.091364,
1.893475,
1.414698
],
[
2.14... | [] | null | null | null | null | null | null | 8.85231 | 3.267529 | null | CO_8328517900914686047459005 | 83285179009146860474590050333912398149052608687407898823959972670125437299240013036363041796979678010790187570821116608477160456193633244732381228678577 | 3357725446359069380332294235541620854393031840301497642841642006270185006485602250049145212483423317462831816025954576081256528824991301386425726130085266 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.74694,
3.1433,
9.35922
],
[
0.617,
7.63708,
0.7391
],
[
3.91267,
4.24681,
2.81381
],
[
4.92813,
5.94703,
0.1542
],
[
-0.01524,
-0.39416,
9.28632
],
[
-0.25171,
8.84997,
5.77538
],
[
8.46223,
5.22686,
8.93... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3034"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5043109297463304470689677 | 5043109297463304470689677621991820698035834197461696650241675178911017815240423998818659276732566411315518149627774562314068245859433776243110311921579061 | 2025-04-16T20:42:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.981901 | [
[
3.741616,
1.121884,
-1.906855
],
[
0.452237,
1.109461,
-4.469567
],
[
-1.83413,
1.847541,
-0.896381
],
[
0.696104,
-1.463767,
-2.752598
],
[
-0.201044,
0.857186,
-2.637257
],
[
-1.786466,
1.143638,
-0.734053
],
[
-... | [] | null | null | null | null | null | null | 5.933167 | 2.616078 | null | CO_1156479142147658377564926 | 11564791421476583775649265535744169024236253960248248805164740304034489721785226754613919596834197706917533992847215523979783244844925203788496420565143459 | 2841698648802494041521295408425843766667286858190164618720933252360591219768258899504487395441225589321461199853880824485521605654719216736578863769903220 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77588,
3.52733,
-0.05621
],
[
0.31691,
7.49729,
1.31808
],
[
3.82722,
4.25529,
3.04465
],
[
4.53766,
5.78897,
0.30383
],
[
9.40425,
-0.59195,
9.38498
],
[
-0.2489,
8.89486,
6.33166
],
[
8.62526,
5.66787,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_976"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5048147795844176554644219 | 5048147795844176554644219454963992706563595941657248183247256278466264392247495722271784532694902265152444468237674814792918286529554030100196940621325837 | 2025-04-16T18:16:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.403951 | [
[
-1.865626,
2.26154,
3.180863
],
[
-0.501507,
3.525945,
2.184499
],
[
-3.057369,
-1.175014,
-3.571649
],
[
-0.154981,
0.18728,
-1.066251
],
[
0.788984,
-1.973599,
-1.867799
],
[
-0.562102,
0.008957,
-0.339263
],
[
0... | [] | null | null | null | null | null | null | 6.928194 | 2.846919 | null | CO_7792299793247997684506847 | 7792299793247997684506847479665697331541637957702408144293926944361211390545191069668729444892104146170238894917256010722803438404735251154559328730122336 | 13389066888983396385056767537164589181491528353926807829645641399066964153294452846823068532896031864860478604633490535392844866442594482767905298163868428 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31703,
2.49116,
9.11784
],
[
0.90672,
7.26931,
0.28922
],
[
4.32252,
3.80038,
2.56773
],
[
5.30072,
5.19025,
0.08263
],
[
0.11874,
9.22469,
8.27624
],
[
-0.05378,
8.67119,
5.40508
],
[
8.85278,
4.77121,
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_6309"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5051186563544115993924813 | 5051186563544115993924813255693220281495578974858141346012733632206566929034932194109963976704026961339096484214574491233944949091033749895821667447138631 | 2025-04-16T16:00:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.229001 | [
[
1.222907,
2.784418,
-2.639876
],
[
-0.636021,
2.786315,
0.524906
],
[
2.212823,
-0.234894,
0.900393
],
[
2.549805,
1.698099,
0.486662
],
[
4.788359,
-6.011717,
-1.37463
],
[
0.056477,
2.131275,
-1.762244
],
[
-0.07... | [] | null | null | null | null | null | null | 7.807607 | 2.670013 | null | CO_6372484348915374059187053 | 637248434891537405918705339907889806171978925579046096397504853647296032624631293190764217943605253356624198681569981167920185025606896041836622895508268 | 5060562598409252423694424810438458702211127986598106066069517184289581012591104402184978908163853822726637589145144815824058769440980605410991354469428366 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34536,
3.1996,
-0.43859
],
[
1.07672,
7.13971,
0.90368
],
[
4.20906,
4.0575,
2.74329
],
[
5.1888,
5.62933,
0.30706
],
[
-0.1155,
8.90763,
8.78382
],
[
0.47825,
8.54677,
6.04709
],
[
9.46721,
5.07908,
-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_7300"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5051958020459049475686234 | 5051958020459049475686234322045096659163555299114244801977682597219919154295378401650634600800144004182883657013017750958840979684913964994328034444649626 | 2025-04-16T18:28:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.868024 | [
[
-3.376394,
-1.76057,
-1.808879
],
[
1.760873,
-1.118903,
-2.100225
],
[
2.195758,
-2.212133,
-1.927744
],
[
4.217338,
-0.610007,
0.400864
],
[
2.164066,
0.744944,
2.998143
],
[
1.991872,
-1.915949,
-0.779801
],
[
0... | [] | null | null | null | null | null | null | 5.730492 | 2.772633 | null | CO_1276071461892091536552461 | 12760714618920915365524617764425906791164815710977908038969587818951615174358328076362983156675619535600527750125351108002609618609665948578562865498294909 | 12211276770343637025246963450324720475699003288253073108546858551320917097186651690867369556893723874428477370494548338188204096523719698110173785862797726 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4958,
3.30635,
9.312
],
[
1.10604,
7.94014,
0.19179
],
[
4.50582,
4.20686,
2.36309
],
[
5.42215,
5.79099,
-0.07496
],
[
0.35753,
-0.42489,
8.35594
],
[
-0.03337,
8.87637,
4.9814
],
[
9.09702,
5.31507,
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_94"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5051066221718586469359925 | 5051066221718586469359925636143449733545638469372249879404016619516426442888582447794513350666542124571709877042497548815903238514603983885666790693199279 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.521835 | [
[
0.265236,
1.770846,
2.227212
],
[
3.627198,
-2.368942,
-0.204761
],
[
-1.340846,
-0.890833,
0.985669
],
[
-0.611487,
-1.66218,
-1.009269
],
[
0.278726,
-0.83847,
2.938393
],
[
-2.371081,
-0.498303,
-0.671848
],
[
-... | [] | null | null | null | null | null | null | 6.992684 | 2.754716 | null | CO_1195614549765634467323223 | 11956145497656344673232237373604807205465328676987505370429618740769894460735296049437041766647027208250797163749632953665043537376684442438697706247866043 | 2763447149190699840687989101635576572545236466583201098691793804854341636865163976153374181169182993228854314290690261976585776650386746676421089888569577 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99692,
2.62798,
9.13809
],
[
1.05984,
7.61154,
0.39616
],
[
4.56341,
4.09163,
2.75
],
[
5.16522,
5.52976,
0.08761
],
[
0.31815,
9.18468,
8.2774
],
[
0.55265,
8.81393,
5.45132
],
[
9.01873,
4.80054,
8.7937... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3307"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5046338045248817535656497 | 504633804524881753565649792726218472633997457056271102354070345809036534987859679733627810472668268285193524002620732627708032285293557779772889176627811 | 2025-04-16T17:20:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.621108 | [
[
3.285398,
-3.164073,
-0.359963
],
[
-1.425717,
-0.722028,
-1.835353
],
[
-3.037797,
-0.481068,
-0.300047
],
[
-2.094492,
-2.938515,
0.529019
],
[
1.990566,
3.150402,
-0.367295
],
[
0.761732,
-0.05944,
3.627864
],
[
... | [] | null | null | null | null | null | null | 7.389614 | 2.875241 | null | CO_3813296466896830087735515 | 3813296466896830087735515911609987483576331804770700511368289467112653814493239159124012264434013196920243550118763338959746293974050056152355091922412182 | 13054743531462859593070537715907874691220555169690787508141211183306787468452760660761204485315310106676257585931767170386794710702064997734332905106271567 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.41238,
3.5628,
-0.37703
],
[
1.12767,
7.43978,
1.05198
],
[
4.26076,
4.23937,
2.71801
],
[
5.20715,
5.61634,
0.28987
],
[
-0.21617,
8.91792,
8.87198
],
[
0.24518,
8.68853,
6.03158
],
[
8.72955,
5.2643,
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_3662"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5056694942221039007603795 | 5056694942221039007603795627821719394350849334429485894331386430819998445889755929412769502157278308202742683964621859858876428496006410744857851344631240 | 2025-04-16T15:45:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.093026 | [
[
-3.381797,
-4.016983,
-0.292105
],
[
-0.774683,
6.514584,
2.209198
],
[
0.560111,
0.452185,
-2.091469
],
[
-0.0891,
0.638413,
1.354721
],
[
2.714265,
-2.406503,
-0.073134
],
[
4.752517,
6.410341,
6.928056
],
[
2.44... | [] | null | null | null | null | null | null | 10.567727 | 2.793494 | null | CO_6754157242862667277763571 | 6754157242862667277763571554080065093942153765470539290349419978760791169254630866994462121112057979404688857025373383067373694434345063830252020618169146 | 444981226418386470791200052774108902801883873013303591196606565920699751987365626421148403317824658240519557606136683315275163519015245732493412065296543 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.57347,
2.87792,
9.39178
],
[
0.28064,
7.32421,
1.19478
],
[
3.93653,
4.06349,
2.72515
],
[
4.80773,
5.69341,
-0.01792
],
[
9.46741,
-0.29618,
9.23257
],
[
9.59013,
8.86565,
5.63517
],
[
8.41186,
5.68829,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7686"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5054388868203785661337636 | 5054388868203785661337636034216466036333048132584846791462732805230744698083111088854616424543536039464909241161354213669635264450201117701841330643994422 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.546593 | [
[
0.576043,
3.881943,
5.05045
],
[
-0.930866,
-0.119289,
0.562968
],
[
-1.636166,
-0.562982,
-4.894532
],
[
2.821063,
0.619873,
-2.102387
],
[
-1.589134,
2.20207,
-0.433953
],
[
-0.524962,
-5.580119,
2.348666
],
[
-3... | [] | null | null | null | null | null | null | 9.695917 | 2.904324 | null | CO_5494097602469637163611682 | 5494097602469637163611682472675649631057159485067971488305280543596896742248995333475849390618819436702799320052192568284366749674074876173175257020007302 | 5819454143491148230215929708454185181760110790346099612001979687226061947239136216278672504213024238318007484867663028300952379322338745912633343975547135 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05947,
2.57547,
9.00628
],
[
1.1982,
7.54058,
0.15485
],
[
4.99273,
4.2982,
2.69771
],
[
5.70471,
5.64687,
0.14674
],
[
0.35617,
9.2883,
8.06226
],
[
0.4801,
8.97199,
5.09092
],
[
9.07014,
4.81483,
8.7547... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_184"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5038773029340605554722585 | 5038773029340605554722585753332616282162784637308242653890481008831533511963153109430099930410924269405489352066045689382943443144748876692679345337149725 | 2025-04-16T18:24:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.300316 | [
[
-1.474358,
-1.255456,
-1.742113
],
[
0.029223,
-1.136975,
-0.944388
],
[
-1.952013,
5.051378,
-0.234219
],
[
0.215879,
0.602204,
2.243697
],
[
-0.472065,
-1.957234,
0.692295
],
[
1.953109,
0.489292,
0.19276
],
[
1.... | [] | null | null | null | null | null | null | 7.43566 | 2.696237 | null | CO_5027038335533281339222262 | 5027038335533281339222262455372892226550779472414759415391196442143879277999711645226126569960763643371406880520915235475503181617170656401309087725787376 | 4605577439341042909051245429322430003991666055482803759223132497738787373567544458447132871335518129553159163324986285921447951624652460167923081399605557 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1836,
3.19596,
9.38404
],
[
0.79113,
8.2197,
0.64391
],
[
4.25124,
4.21728,
2.66738
],
[
5.22403,
5.8189,
0.13897
],
[
0.21959,
0.06015,
8.84077
],
[
0.06352,
9.15949,
5.51436
],
[
8.95816,
5.3002,
8.8770... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5106"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5040518927488284328215544 | 5040518927488284328215544647514832801331870087489114030153475230867810796111306252221762682990187125786174272224655948021853950655675369894274770452918827 | 2025-04-16T16:07:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.807875 | [
[
0.340343,
-1.548563,
1.510991
],
[
0.113065,
-1.21698,
2.576651
],
[
-0.883826,
1.395075,
-1.785901
],
[
4.506605,
-3.104111,
5.463808
],
[
0.037476,
-2.027787,
2.779651
],
[
-0.142382,
-0.573816,
-0.39238
],
[
-5.... | [] | null | null | null | null | null | null | 7.732929 | 2.632958 | null | CO_2357024175319297247988453 | 2357024175319297247988453786232624751764396487855332921770660033584137076406806547302989377599692242434186033440271383155728248874721443504128291894085474 | 11069020964867531470953453325982910922769164837084616138234767761510999825976869305625473705234202703726151179686192011349645102365214742244719553107154673 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85028,
3.37848,
-0.20164
],
[
0.51607,
7.25554,
1.09403
],
[
3.71442,
3.72354,
2.98261
],
[
4.48686,
5.41687,
0.30455
],
[
-0.06096,
9.04638,
9.23585
],
[
-0.15758,
8.59675,
6.31867
],
[
8.80966,
5.55306,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2853"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5031699201916637999895996 | 503169920191663799989599678271473234620871910326177616083125408797429871891547369975779431292651377349481469589291625681110649126357896388373013746940005 | 2025-04-16T15:42:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.243347 | [
[
2.428698,
2.438506,
-1.264299
],
[
3.096948,
-2.532755,
2.792323
],
[
-0.748191,
-1.970148,
-2.230224
],
[
-4.151004,
3.804485,
2.552594
],
[
-1.354879,
0.041125,
-1.770029
],
[
2.889077,
-4.004571,
2.330188
],
[
0... | [] | null | null | null | null | null | null | 6.704799 | 2.845767 | null | CO_8304227481015259806479879 | 8304227481015259806479879848804579427794408457374257572409175738438135853041160024555952205341574556177102971991906549535352415631908117720202112221579158 | 8478230708819878863617611769603651841208222889949023610711635343330710021459736261664067233260378163903379818237657778946255008918278096266109801524868901 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93584,
3.07483,
-0.41591
],
[
0.50881,
7.38027,
0.52984
],
[
3.86623,
4.29109,
2.93233
],
[
4.8646,
5.48934,
0.14806
],
[
-0.23511,
9.21373,
8.68638
],
[
9.58916,
8.85979,
5.26516
],
[
8.41098,
4.76523,
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_7020"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5031126848014465414316605 | 5031126848014465414316605148096578113549767444946837907805069348280764062409774855042478272451582258580488937060116462459300875833705050295396854231759224 | 2025-04-16T15:45:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.484146 | [
[
-0.571409,
-2.581494,
-0.360834
],
[
-0.879191,
-0.490292,
3.126003
],
[
4.156468,
-1.458324,
0.845971
],
[
-0.510011,
-1.852732,
-0.767824
],
[
-3.133612,
1.193299,
-1.036546
],
[
0.723219,
0.544279,
4.678353
],
[
... | [] | null | null | null | null | null | null | 6.217679 | 2.717604 | null | CO_5232370934285975149394074 | 5232370934285975149394074172695272283228419930989311724500422888730879419015193442042847287611415370564952309961330788415611299953323581688670946928477581 | 7317146733029925029367928127379536783160645472319536967755236743556863187894084134406620553701715503574344754750733280364861540457205312725353316715038807 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17489,
3.36318,
9.24004
],
[
1.17118,
7.83851,
-0.02275
],
[
4.53411,
4.25826,
2.64862
],
[
5.3816,
5.99855,
0.21295
],
[
0.87743,
-0.294,
8.32322
],
[
0.22106,
8.86189,
5.07683
],
[
8.69523,
5.66661,
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_67"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5036661347281517729597319 | 5036661347281517729597319213945163117842950133008305247244641185455985772322260405317873570926190948083500604216786532804189236757359118247443896911242643 | 2025-04-16T17:58:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.849594 | [
[
1.676448,
2.016048,
0.321896
],
[
0.190948,
-2.921187,
2.240065
],
[
3.616914,
-1.773559,
-0.313866
],
[
3.648725,
2.252702,
-0.174777
],
[
1.635478,
-3.530299,
-1.232098
],
[
-0.923246,
1.071263,
4.025006
],
[
-0.... | [] | null | null | null | null | null | null | 7.604706 | 3.055857 | null | CO_1154790719345507048274294 | 11547907193455070482742945116537814279089130110317884139381889480820529863102290849190839470380295875203316334130173361239307198108783035290970722275090179 | 7031764624209570452885088242232926829215572363577363088121693799315177152110052141845087747138016739924612159386613074717581192420822156223492274178252385 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99121,
3.17077,
-0.11875
],
[
0.57945,
7.01899,
1.29014
],
[
3.80525,
3.78323,
2.9822
],
[
4.58084,
5.20397,
0.44293
],
[
-0.24088,
8.97375,
9.33129
],
[
-0.20592,
8.55474,
6.35555
],
[
8.72447,
5.32033,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2301"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5054849806105323941651524 | 5054849806105323941651524065400477808181812945349698582640430907539383653786165024833840623261492290065056537207567550315322842683062276063314014395713351 | 2025-04-16T15:44:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.412747 | [
[
-0.719594,
1.129963,
-1.694033
],
[
0.422157,
0.516077,
-2.279339
],
[
-2.728983,
-1.010918,
1.615576
],
[
1.267207,
0.753975,
2.994633
],
[
-0.096961,
0.375262,
-1.351701
],
[
-2.250336,
1.887486,
0.552786
],
[
1.... | [] | null | null | null | null | null | null | 7.356292 | 2.690521 | null | CO_1259509895819110769697538 | 12595098958191107696975387102076236428516699431609801524480571415707620740370237948989712155721668347847251566595586466221027343594265891876150680874723803 | 1015033712905050541763371515764637610293144531084355010316723973831181534154733485667429896376986534689800867874299362177101681545911848254861532442835827 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.176,
3.39399,
-0.04443
],
[
0.8383,
7.59906,
1.0903
],
[
4.0524,
4.06262,
2.80483
],
[
4.81245,
5.59312,
0.23796
],
[
0.3554,
-0.3329,
9.70572
],
[
-0.0713,
8.93269,
6.25958
],
[
8.80084,
5.70861,
-0.5760... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7205"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5057738485787731198799305 | 5057738485787731198799305265891589151692256648000999411350951948043647869035783747031960897939977540822181362166956400350408391872215432493549738008907111 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.345219 | [
[
-0.212131,
3.652722,
3.049919
],
[
0.04105,
0.590694,
0.817656
],
[
-0.701032,
-0.735465,
1.307703
],
[
0.29093,
-0.776809,
-4.233651
],
[
2.032101,
-5.22772,
-1.060584
],
[
-0.202077,
2.125135,
-1.380979
],
[
0.96... | [] | null | null | null | null | null | null | 7.34392 | 3.077617 | null | CO_7822070989920615687716806 | 7822070989920615687716806474365800286198370499475303008934725676992811837205140996904152453576470978769043685209076353480642796807107638218187786667275161 | 3240590848842416356978489933233638891592053384872396658948292821434219039798904262543415080009526244577221907257274712952811600913075113941141929197238541 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44295,
3.26246,
9.16099
],
[
0.96964,
8.22247,
0.50965
],
[
4.35394,
4.14837,
2.49116
],
[
5.35846,
5.92126,
0.27637
],
[
0.18042,
0.05104,
8.8408
],
[
0.34026,
9.14801,
5.60208
],
[
9.12075,
5.44546,
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_6161"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5061997416234366036202560 | 5061997416234366036202560326718318036060182560762835542886306314758361079289194628317824123580263175178801705782013025671709218083428237809561593725730865 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.125208 | [
[
-5.116205,
0.983613,
-2.989511
],
[
3.294638,
2.085674,
0.640774
],
[
-2.549316,
-1.130822,
1.470201
],
[
4.063951,
-0.95018,
-1.471393
],
[
0.168055,
0.031424,
-1.587172
],
[
-0.639038,
-4.161589,
2.50546
],
[
-2.... | [] | null | null | null | null | null | null | 6.017038 | 2.753147 | null | CO_8436719703302859963424928 | 8436719703302859963424928115745168923343169263168213126164221034273515014604924854149009615733437046889775559201731618456296619288297912061634647461086725 | 9994779293000339090832035027647822382373960544761549108176120425215803512258797293101627493681872005671387830460773174916175875462205525467924728490637597 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18943,
2.94596,
-0.16656
],
[
0.32144,
7.33223,
0.92848
],
[
3.98454,
3.83349,
2.76805
],
[
4.60126,
5.16142,
0.19088
],
[
-0.33861,
-0.49724,
9.52494
],
[
0.02289,
8.64366,
6.14074
],
[
8.48446,
4.52235,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5236"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5071299410564863795751496 | 5071299410564863795751496258125000913778959159873687258597636898273089205357187030214630787062599538706263772936194536721871311970673363320861489846028623 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.223589 | [
[
1.4433,
-2.69185,
-0.921035
],
[
-1.680178,
-1.25527,
3.129954
],
[
2.17492,
-1.78671,
1.700192
],
[
-0.398573,
-1.090535,
-4.562673
],
[
-3.769845,
2.715018,
1.843212
],
[
0.195438,
-3.817114,
0.899842
],
[
3.7137... | [] | null | null | null | null | null | null | 8.534894 | 3.16557 | null | CO_7725322468719495912360680 | 7725322468719495912360680604284556646267653563145226537303124048475559494917436070906711631722945975254576957423832867698398528781291672887262277051942444 | 5353243128380791757987416611961519545006721461930600530113541939464686747340281675147572545338021127443505671177556732147913592229540922699880661905474293 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13741,
3.69124,
-0.12375
],
[
0.58532,
8.07766,
0.52223
],
[
3.90145,
4.31848,
2.65956
],
[
4.84021,
5.77684,
0.21527
],
[
-0.2825,
0.12109,
9.5984
],
[
0.09919,
-0.34666,
6.66461
],
[
8.35423,
5.37225,
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_7636"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5071342110747612187395619 | 5071342110747612187395619349468139539186540046394088072881567665662096605762782832724902143066056844177253958569611233932381224218265145952158556057171374 | 2025-04-16T15:44:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.39493 | [
[
2.422989,
0.414125,
-0.001723
],
[
1.12329,
2.807409,
-3.182784
],
[
-1.33882,
0.550577,
1.047208
],
[
-1.650154,
0.236855,
0.355165
],
[
2.617491,
4.254501,
-0.712239
],
[
2.023295,
-1.412052,
-0.12481
],
[
-1.337... | [] | null | null | null | null | null | null | 7.201641 | 2.762729 | null | CO_1265414059226714307753640 | 12654140592267143077536407667358272021965255980964447455315205809786168371543485766297470951754551582340440611074176183381223733372158950627637115876172058 | 12279481222477483086976597602994688832700732788316577359363310483707158333357121726858002140406303488111205140145500646318516259903734282094032268837758603 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88101,
3.03193,
9.13973
],
[
1.28777,
7.90759,
0.40436
],
[
4.5885,
4.26304,
2.66623
],
[
5.37057,
5.85703,
0.05221
],
[
0.55394,
-0.34014,
8.7349
],
[
0.36494,
8.9014,
5.38105
],
[
8.99428,
5.00153,
8.82... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3131"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5063544713588425584160978 | 5063544713588425584160978721499669340836834682049733092987431007543075199276689306033567147957832510263153628300410356876218212623655603832132246535030659 | 2025-04-16T18:26:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.177464 | [
[
-1.741258,
-0.797965,
4.102728
],
[
-0.748936,
1.279373,
-0.040874
],
[
-1.079428,
-4.630554,
-0.13054
],
[
3.07977,
1.951397,
-4.277074
],
[
1.765371,
1.12061,
0.45414
],
[
0.363304,
-1.811665,
-1.11595
],
[
0.390... | [] | null | null | null | null | null | null | 6.506352 | 2.897438 | null | CO_7523021263865298638265108 | 752302126386529863826510856107002923594649645602189753850002586350005559515009016894236748659731865791203723555788995194129900646543151464056072665002654 | 811476169620739765848262809741845157514124060589544886421160592004959073174742532780466080622909019174174682240676951888014323501499625645141524012909879 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02766,
3.49036,
-0.374
],
[
0.39599,
7.70438,
1.36961
],
[
3.94204,
4.25721,
2.86183
],
[
4.76162,
5.7068,
0.24274
],
[
-0.35132,
-0.43383,
9.73717
],
[
-0.29129,
9.19805,
6.39196
],
[
8.70438,
5.78697,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6588"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5063638292663938934741985 | 5063638292663938934741985032065118019339656331216833687196439797079537441926404693621841406576366664168890789593337622358275382669062679995059946097729736 | 2025-04-16T17:20:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.219794 | [
[
-0.988227,
-0.143887,
-1.438692
],
[
3.22698,
2.524756,
-3.457336
],
[
3.268013,
2.581982,
-0.647538
],
[
-3.325467,
1.424393,
1.098076
],
[
2.267914,
-1.206516,
-3.107561
],
[
0.505654,
-2.069695,
-0.837385
],
[
-... | [] | null | null | null | null | null | null | 10.795966 | 3.011248 | null | CO_1200681810881660896353751 | 12006818108816608963537519354667520943798855944592038745395229623196996192756188694512088078750589452368962305751878366093906884935263096631200941340609711 | 6272347859621858504146140682288376766201054243416607743887512563355198497453695113539774483024813639556826129857162600193128075291995830912258262032116489 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37073,
2.89322,
9.36251
],
[
1.07144,
7.5222,
0.31526
],
[
4.4184,
3.89155,
2.4146
],
[
5.561,
5.50361,
-0.10724
],
[
0.23539,
-0.46431,
8.8142
],
[
0.2201,
8.5767,
5.43347
],
[
9.09686,
5.21549,
8.51343
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6263"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5071349001524098027942761 | 507134900152409802794276102371388212956690713451676387539719953862692397604413698549815120328601297284613628067804472170919029304075352839236748476776906 | 2025-04-16T17:10:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.564693 | [
[
0.154071,
-1.37944,
-0.421436
],
[
1.426091,
4.453923,
-6.681853
],
[
0.716447,
3.944039,
3.363809
],
[
0.56482,
0.658102,
-0.996619
],
[
-2.644105,
-0.812404,
1.962996
],
[
0.336764,
-2.348822,
4.35829
],
[
-0.639... | [] | null | null | null | null | null | null | 8.155877 | 2.638664 | null | CO_8404943493937825868903296 | 8404943493937825868903296681594581329910097107583628394834411775354886779389469228888849808346327993509660135744551769623806421899750545582890813113516009 | 11364301744611276249516593517933144265366622934301636921951937844127590072344757570791721480307339598206798386317781695623174537119006490663202319598038856 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46082,
3.12047,
9.28384
],
[
1.27952,
7.54731,
0.38549
],
[
4.49263,
4.32359,
2.4761
],
[
5.51885,
5.79271,
0.06901
],
[
0.35221,
-0.44935,
8.73277
],
[
0.28274,
8.99326,
5.20323
],
[
9.11069,
5.3197,
8.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3864"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5064516172958148007963373 | 5064516172958148007963373740692327802805150311640255617314871320974435124726238894005585982960715251086159916001396226630068547350469648078287776483620981 | 2025-04-16T16:33:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.53546 | [
[
0.421588,
-1.702429,
3.014714
],
[
-1.067354,
-0.421228,
-0.752931
],
[
-1.908422,
1.419261,
1.315734
],
[
-3.247385,
3.442229,
-0.904683
],
[
1.352256,
0.554354,
-0.936304
],
[
-2.503055,
2.144209,
2.184678
],
[
2... | [] | null | null | null | null | null | null | 7.620201 | 2.576019 | null | CO_1261561919010873677610554 | 12615619190108736776105544630254684397261847883631125931078646777813140445312602430989276700750979160674901943335140613219861622102867243356018796864962439 | 9089848445659173882476763930286382235576764288206201842955598367576849378709662031310126518064182444612448922549141142237622147464621564141582534941380625 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82161,
2.77569,
9.35453
],
[
0.97395,
7.5475,
0.62705
],
[
4.35164,
4.1019,
2.86204
],
[
5.21052,
5.42861,
0.31361
],
[
0.36022,
-0.35393,
9.17187
],
[
0.41665,
8.78171,
5.79294
],
[
8.69083,
4.97047,
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_9370"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5069176448652845346841805 | 5069176448652845346841805401835472661266949364057099073860449453698179785393073685514696929199245497938478595293583414980347203778177004646349346016069762 | 2025-04-16T18:09:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.498753 | [
[
1.401754,
2.93674,
-2.246658
],
[
0.239395,
1.631132,
-3.188242
],
[
-0.473431,
2.075113,
2.104205
],
[
-3.429897,
4.964675,
1.141523
],
[
-2.744159,
-2.607858,
1.703805
],
[
1.791546,
-1.287715,
-1.817707
],
[
-1.... | [] | null | null | null | null | null | null | 6.890458 | 3.102157 | null | CO_1063680714747976032924253 | 10636807147479760329242536118801386216623153254975473941697212512590522607312288034708806833728499412937338912460105992901387714931033246118939223401733932 | 532215077451766839841920949262616050067077577259982306022369048482265403354517754791636376385906604265723478913781405718081188837872776432531185270344115 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22607,
3.11607,
-0.16378
],
[
0.62925,
7.31125,
1.02468
],
[
3.94854,
3.92815,
2.71623
],
[
4.91231,
5.34651,
0.08783
],
[
-0.14911,
-0.51623,
9.53283
],
[
-0.10809,
8.88515,
6.18985
],
[
8.79056,
5.64595,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6446"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5060664038778986825122809 | 5060664038778986825122809759000430733683993882299663248873363400185131316785695236487878974897991971247044684503253574944712489222994966435531932225768372 | 2025-04-16T17:52:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.878428 | [
[
-0.972395,
0.234045,
2.351096
],
[
1.531002,
0.816336,
0.606356
],
[
-0.282255,
0.965029,
-3.791389
],
[
-1.595562,
1.773729,
1.730363
],
[
1.974355,
0.40361,
2.411825
],
[
3.816877,
4.125489,
5.729958
],
[
1.35271... | [] | null | null | null | null | null | null | 8.026246 | 3.113313 | null | CO_1886746906787380623648946 | 1886746906787380623648946107059965991788590127525704114759340481929849385946256607658125292994147284218856838255313456641984740258675149582035503313577125 | 4006806078942046688973250113110399620872149719226518882112940907971358046637976076817010131603979574882390968686507393134819092927866951390873757373762247 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.43898,
2.50627,
9.04342
],
[
0.53116,
7.31217,
0.49353
],
[
4.10973,
3.9654,
2.72828
],
[
4.95788,
5.31659,
0.03704
],
[
-0.1097,
8.86584,
8.27657
],
[
-0.14023,
8.38581,
5.23261
],
[
8.58209,
4.79074,
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_9981"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075529442592955680834984 | 10755294425929556808349846235397899119086712885903985202402078231188430875259932096030674184781939361409361580771001779024434820627892747786686800200430094 | 2025-04-16T17:30:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.792442 | [
[
0.28116,
0.043236,
-2.042225
],
[
3.819272,
1.744718,
3.562926
],
[
3.000422,
0.20046,
-3.125956
],
[
1.078287,
2.326498,
0.958454
],
[
2.180165,
1.644029,
5.641112
],
[
-2.836577,
0.098985,
2.547647
],
[
0.115749,... | [] | null | null | null | null | null | null | 11.126462 | 2.944139 | null | CO_6996234311480162619345530 | 6996234311480162619345530072476271670286917076605252391674000326340942451255659132161662897008869499832363781063332392022566192179538889750036855028160164 | 12314581811535007904295176723218409940118112949268959229530326465819354496048414456900252133203612524142199981399906181520729615973847807311852972472774458 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86433,
3.23874,
0.19709
],
[
0.24191,
7.56888,
0.97432
],
[
3.57343,
4.2566,
3.18894
],
[
4.582,
5.49359,
0.42261
],
[
9.62017,
-0.52812,
9.11223
],
[
-0.29789,
8.73974,
6.10687
],
[
8.74354,
5.41439,
-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_3440"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075552085254307690033398 | 1075552085254307690033398189224561571862463251160083651572008297374630192226954423979084817154712406435081649832872241067316367066087410917361888476831121 | 2025-04-16T18:36:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.85326 | [
[
-0.639398,
2.639695,
-1.816489
],
[
-3.512194,
-3.151853,
-1.443072
],
[
1.864958,
1.200699,
-1.05433
],
[
-0.854406,
0.974428,
-0.807046
],
[
0.894255,
-0.842622,
0.922616
],
[
3.37979,
-0.707007,
-2.8185
],
[
-0.... | [] | null | null | null | null | null | null | 6.646462 | 2.607255 | null | CO_4226119412770724630371099 | 4226119412770724630371099147809502089995637807380934924357318809995763227896710691790038100472371715134180122934544755696299023864694526278133486501533858 | 11010624547575333188936185892154466095563631793302973101026248513057864757380605496823381155976246810585212531626904391843219364029897236601843370827309665 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92703,
3.15608,
9.22249
],
[
0.90879,
7.98423,
0.47264
],
[
4.04594,
4.00966,
2.71196
],
[
4.93695,
5.76476,
0.2033
],
[
0.21653,
-0.01186,
8.81697
],
[
-0.20314,
9.16583,
5.4889
],
[
8.7136,
5.37962,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5528"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1028355281948586899602719 | 10283552819485868996027193191071076211856881793945155662355767572325572893374701678216841615299669005467722319919671588759098758145910267105334452742251309 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.419404 | [
[
-0.937534,
3.078097,
-0.083574
],
[
4.193961,
2.795695,
-0.600241
],
[
-0.805008,
-0.238434,
-1.666905
],
[
0.627043,
-1.248576,
3.595441
],
[
1.351547,
-0.640251,
0.279436
],
[
-0.917479,
0.712239,
3.266699
],
[
-... | [] | null | null | null | null | null | null | 5.714264 | 2.655104 | null | CO_1266485106217916293379625 | 12664851062179162933796253481249597506359347215590146469731797314559265070990017257418168843426492023366427621926969825298429815762571100563617190529662568 | 6046602200727387435870835167932627347327347100937715916401455264307795209179775520524429484996966667901269606446059354641489510943878598586563997894962350 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.66702,
2.76959,
9.4667
],
[
0.62516,
7.27706,
0.74308
],
[
4.08682,
4.19248,
2.85646
],
[
4.98863,
5.80421,
0.15722
],
[
0.08274,
9.17386,
8.73296
],
[
0.13937,
8.78307,
5.79703
],
[
8.6207,
4.83764,
9.24... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2432"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075653520039667059676096 | 10756535200396670596760965894806140653808980672805853553963662571070518571241344878757183554580840686723468659361226475240350197619377579447009938541537147 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.723134 | [
[
4.147388,
-2.481777,
-1.485368
],
[
0.490845,
-0.819372,
0.783367
],
[
2.554067,
-1.879484,
-1.387987
],
[
-3.237253,
0.792658,
-2.166547
],
[
0.293275,
5.273373,
-3.412124
],
[
-2.965761,
-2.953591,
-0.043948
],
[
... | [] | null | null | null | null | null | null | 6.54975 | 3.016401 | null | CO_1835784168372978990249915 | 1835784168372978990249915987876523039799399978945338157414410032520152166653899188084759449481447992626998324699916114043088946099751837028225485827113234 | 7920970070676044445710130485521146478020926879836304194894733082138064208370807698171907683628395834711798256750209192630367163839330196318933679354297923 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15217,
2.96932,
8.89808
],
[
1.42569,
7.75604,
0.03693
],
[
4.54614,
4.29967,
2.49092
],
[
5.58295,
5.73575,
-0.14646
],
[
0.3737,
-0.4764,
8.48195
],
[
0.53331,
8.99875,
5.17732
],
[
9.43665,
5.04651,
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_130"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075739513628127866309300 | 10757395136281278663093003651496168702312687246766846821287008399810710071339075249595206360203524200886677567749126013777868295792460833222269099294423170 | 2025-04-16T17:32:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.744401 | [
[
0.018984,
-3.257781,
-3.405516
],
[
1.134067,
-2.065755,
2.457193
],
[
-3.400695,
-1.63531,
0.315657
],
[
-0.637587,
-0.801364,
2.531631
],
[
3.364264,
1.25805,
2.551309
],
[
0.767244,
-3.88883,
0.009178
],
[
0.447... | [] | null | null | null | null | null | null | 7.534385 | 3.163709 | null | CO_1185176085053435499021865 | 11851760850534354990218655524483918190277124837119736348359079396581190240157466812984526508078883720089260782045899690177598735060125329222975935350251632 | 13066934555316034539255630614516811115795724415633740759898259917326865115376003575412466225841721888938489929742249026677791297866609602880987982399143471 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75407,
2.70169,
9.3203
],
[
0.58797,
7.27396,
0.90843
],
[
4.48202,
3.97062,
2.68054
],
[
5.16345,
5.3536,
0.04592
],
[
-0.40088,
9.0552,
8.72884
],
[
-0.15938,
8.83304,
5.92347
],
[
8.65696,
4.676,
8.865... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8820"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1028233832140099103834339 | 10282338321400991038343395274045923907314967572711177293801808559922486826199749843241746990555518974575202789869886524234376425228827146554243054028692637 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.217082 | [
[
0.204495,
-5.053631,
-1.681593
],
[
-0.233404,
1.073813,
-1.502501
],
[
-1.04687,
0.307227,
-0.779862
],
[
2.391792,
0.100274,
1.440526
],
[
-0.094143,
2.308259,
3.236829
],
[
4.18175,
3.798279,
3.956813
],
[
-1.39... | [] | null | null | null | null | null | null | 7.262284 | 3.072119 | null | CO_8994314792453988370600482 | 8994314792453988370600482282565354166885791177478435114365224987297148858233280788309854489449457554050662105773002723028766010590356362342016717981655993 | 12976072296054474038349235737543510409055204687901846169430497745093718144065543247508224199951691192420216908429094407464940493095930546271112793782351291 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37047,
3.10553,
9.18922
],
[
1.58544,
7.50939,
-0.01673
],
[
4.62657,
4.33141,
2.5753
],
[
5.68784,
5.84548,
-0.09689
],
[
0.84466,
9.07832,
7.8562
],
[
0.11652,
8.46615,
5.03232
],
[
9.37113,
5.04104,
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_783"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1028243032998484314147565 | 10282430329984843141475653814941302358693763514374072513671449619428221171933420241128687684161660101717072451231105907938419499822542893956391816220844156 | 2025-04-16T17:41:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.977652 | [
[
-0.379449,
-1.504538,
1.630253
],
[
2.404709,
3.012063,
-3.189664
],
[
-0.730515,
-2.530416,
-4.692135
],
[
3.323062,
-0.68586,
0.922138
],
[
2.039326,
-2.92623,
-2.871193
],
[
-1.132083,
-1.875668,
2.166971
],
[
-... | [] | null | null | null | null | null | null | 6.815256 | 2.796278 | null | CO_6503979722836885960576677 | 650397972283688596057667778100302010237473371853821475670962188650416293940053690139930803030764962676022921194660012873746623454725097961648441817596711 | 11774850430105452188225954245384909370706247990635400917020232685487030016781983973612909515265210272993322609461539379637683183725696973457181064382189576 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.93422,
3.7018,
-0.42275
],
[
1.49149,
7.58078,
0.7471
],
[
4.6423,
4.26718,
2.94152
],
[
5.65081,
5.95733,
0.57257
],
[
0.38106,
-0.41728,
9.36623
],
[
0.35929,
8.8018,
5.66578
],
[
9.43619,
5.05897,
8.56... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6892"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1076050239497213698742538 | 10760502394972136987425384466512708974469385176468853415671694111467024299659961003305659132993076639232193065518521211865616539749371361297781734383814523 | 2025-04-16T20:47:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.872962 | [
[
2.979069,
1.577215,
-2.713542
],
[
-2.167556,
-0.473685,
2.062459
],
[
-1.825226,
0.850953,
1.639063
],
[
2.237077,
-0.177755,
2.353151
],
[
-4.599802,
-3.167319,
-1.501487
],
[
0.327936,
-2.052069,
0.476358
],
[
0... | [] | null | null | null | null | null | null | 9.112602 | 3.071868 | null | CO_7547405334809612996667645 | 7547405334809612996667645618471616964978551729436607922832046363354819974287214304373550953632612831606747494956602215130677462912519048340757404629997205 | 6425710770382098856736210075857493805304838816613335768036097079885903818989946301563295388388606555486582974833434760448078249012822041254080611128314480 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89816,
2.88513,
9.06146
],
[
1.18486,
7.68401,
0.0931
],
[
4.61798,
4.55168,
2.46684
],
[
5.17937,
5.80889,
-0.3277
],
[
0.45351,
-0.05319,
8.78491
],
[
0.4237,
8.97833,
5.30819
],
[
8.98479,
5.0315,
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_2625"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1028591144162030507310614 | 10285911441620305073106141780451768025044919668619694956650554679992787719847495625069773999097522650359431349013248245874620390219279496024201796854056294 | 2025-04-16T16:07:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.037573 | [
[
-0.709048,
-2.674235,
0.913524
],
[
-1.845685,
-5.52169,
2.948669
],
[
-0.518279,
-2.563502,
5.407459
],
[
-0.052878,
4.99454,
-0.747376
],
[
2.839826,
1.095707,
1.575325
],
[
0.720813,
-0.71379,
-5.785769
],
[
2.0... | [] | null | null | null | null | null | null | 6.951409 | 3.011496 | null | CO_1063881163909927555723593 | 10638811639099275557235931164150722955111985441151674538310249152917408653870889270810697627529010593700173123300210625521845985449925880786333997616006319 | 7362860267194771838940851374923672450791003213025686721007856824462186679337784277932464242814222131371232935127895015322197567119074310268875865147530940 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.57145,
2.82133,
8.91518
],
[
0.55388,
8.01175,
0.05583
],
[
4.06488,
4.24915,
2.52085
],
[
4.79449,
5.51334,
-0.02417
],
[
0.02319,
-0.11832,
8.54775
],
[
0.25387,
8.88533,
5.36981
],
[
8.56298,
4.9335,
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_9230"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1028530114621607448064384 | 1028530114621607448064384405172782260299546141242371724376012587396048945129828891874854753546259203423421657722829680137311712947151566813920486588206308 | 2025-04-16T18:03:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.841666 | [
[
1.130319,
2.751294,
-0.571689
],
[
-0.854161,
-0.375833,
-0.266515
],
[
-0.464315,
2.035766,
-2.491022
],
[
1.039033,
0.506169,
-3.159108
],
[
0.476923,
0.406836,
0.749084
],
[
-1.46899,
0.907069,
2.365444
],
[
1.9... | [] | null | null | null | null | null | null | 6.595239 | 2.9109 | null | CO_1293554465943780663540927 | 12935544659437806635409278652527084404243283778602728263374093709223283215497045630271879584851383632025556828982212470758566559068447122096515817985466958 | 3660357799420114009891433252073479169995062412419573636930598474425232504968030669399598798286460405097542382533056486112528881448676880279246869818078255 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.41763,
2.7502,
9.29842
],
[
1.08068,
7.60944,
0.29221
],
[
4.4176,
3.7332,
2.52308
],
[
5.44187,
5.38373,
0.03653
],
[
0.03185,
9.17674,
8.20905
],
[
0.24406,
8.49119,
5.21541
],
[
9.01756,
5.0717,
8.4413... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6274"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1076277956150193417692903 | 10762779561501934176929030146949595738267675661470975714959670485817846842929776681306461787274983380589951584155879993277679190045469719882148335229016240 | 2025-04-16T17:52:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.070591 | [
[
5.368558,
2.225658,
-3.003417
],
[
1.223749,
-3.233178,
-3.765642
],
[
0.127763,
-1.857141,
-3.616199
],
[
-0.16085,
2.426884,
-3.236359
],
[
2.892792,
5.227128,
6.122235
],
[
-0.415741,
1.147974,
-0.558399
],
[
-2... | [] | null | null | null | null | null | null | 8.554114 | 3.150486 | null | CO_1321069795781699105417665 | 13210697957816991054176656645895276536342903125355310612439633261321485195969176738341612091795171771655486710220142265461166070690655119685231910284218635 | 12553383418731345671562651374369249119407335469135901841768357972012031639152864001691040206383556303995322250792397805960417242163199372162451516001916718 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10168,
2.94711,
-0.32449
],
[
0.28244,
7.57285,
1.49393
],
[
3.94008,
3.67963,
3.02115
],
[
4.84987,
4.99352,
0.31211
],
[
9.56355,
8.72518,
8.80342
],
[
-0.02008,
8.5818,
6.37551
],
[
8.55968,
4.9387,
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_2331"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075035589253683299494525 | 10750355892536832994945252718963516403283139920629954746438798292922286257839687249963362037505014208209018624031891219422188338972602860667141916450148773 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.027751 | [
[
-3.714797,
0.629707,
1.496017
],
[
0.722387,
2.743685,
2.931175
],
[
-0.273783,
1.004752,
-1.460927
],
[
-0.473476,
-0.792458,
-1.363291
],
[
1.274668,
3.959612,
-2.201288
],
[
0.495243,
1.56178,
-0.000167
],
[
1.1... | [] | null | null | null | null | null | null | 5.985694 | 2.788801 | null | CO_4105593612670179118295652 | 4105593612670179118295652995548631812171968182673043645105647387229955983579669986558559073338466535440868552055128649273484179684892503490066480222358527 | 8101316928144911373319610656435805866901512748115120127144928196589379897237507617993416967677430828225328953343924103506872884395935861865070495493391641 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2273,
2.80202,
9.3052
],
[
1.21232,
7.31438,
0.67087
],
[
4.21861,
3.9756,
2.75099
],
[
5.30041,
5.3662,
0.27095
],
[
0.47348,
9.11597,
8.73126
],
[
0.22658,
8.67104,
5.82804
],
[
8.8299,
5.17253,
8.84755... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_263"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075074599403186358846362 | 10750745994031863588463622283238180231757931789215489302955068327633813669854677523651177258866613527831190806497555962493960311057537205393918207243066826 | 2025-04-16T20:48:21 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.757285 | [
[
4.623103,
-3.653849,
-4.464159
],
[
-1.58314,
-0.577947,
0.248515
],
[
-3.096971,
3.488694,
-1.418156
],
[
-1.401302,
2.034152,
0.618429
],
[
0.246269,
0.73752,
-3.216476
],
[
1.125256,
0.482589,
4.866945
],
[
-5.2... | [] | null | null | null | null | null | null | 7.392727 | 2.892681 | null | CO_1072998313647099275022932 | 10729983136470992750229324367773170186694517521559096207275278274598562487374025033796275149603219197498445102489373061060971707581884711313701815545628815 | 12238354512151267898838263594004865440106096613970956746927522577603725732227934158852551609420858902064898464217685446883675069261272531333713300773370624 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.73618,
4.05564,
-0.48102
],
[
1.16375,
7.86886,
0.00179
],
[
4.47439,
4.25028,
2.54239
],
[
5.5288,
5.93624,
0.13198
],
[
0.13793,
-0.11182,
8.60614
],
[
-0.01824,
9.20742,
4.91834
],
[
9.39933,
5.28353,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4996"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075201406318537325376589 | 10752014063185373253765890204408448917875111482828518415129954402483728742034495959703035438380489641668116746189141470594948774508207192742083605553547766 | 2025-04-16T15:40:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.26147 | [
[
-0.829173,
-1.929589,
0.83965
],
[
-0.144582,
0.616533,
-3.067764
],
[
-3.239903,
-0.363242,
-4.228747
],
[
-0.632673,
-0.697643,
-1.847406
],
[
2.339163,
-3.054438,
-5.173721
],
[
-0.818703,
1.169291,
3.889916
],
[
... | [] | null | null | null | null | null | null | 6.447377 | 2.713418 | null | CO_4106011873199636634827092 | 4106011873199636634827092669886014501241332865258436416480804889493870320239960504773178037409852755204195821536411562110658435526178216567256119917775311 | 12182577227775650370419685261335278646991912227963953848489994442260703872019316337787257215652287556531503538182397428292213827567003609267277754116194915 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.57278,
2.86589,
8.91667
],
[
1.49303,
7.55133,
0.23215
],
[
4.96721,
4.16188,
2.56352
],
[
5.89363,
5.55362,
0.05061
],
[
0.26861,
9.27486,
8.17512
],
[
0.70108,
8.7353,
5.18017
],
[
9.4769,
5.04453,
8.34... | [
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_749"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075214532070044169220381 | 1075214532070044169220381339184365140564629152502446004048646751160873302468315903187320201788429161883073769924872658940344672163394426333921810517184238 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.418862 | [
[
-7.18151,
-3.552475,
-2.63125
],
[
0.022734,
-0.523061,
-7.061739
],
[
2.259636,
-1.292167,
-2.38557
],
[
2.237389,
-4.057264,
4.283404
],
[
1.850181,
-1.637886,
2.092512
],
[
-1.248357,
0.329338,
1.005482
],
[
4.2... | [] | null | null | null | null | null | null | 8.433128 | 3.152009 | null | CO_4662583983593535797083368 | 4662583983593535797083368771067422210459900831283973552009568834779081032940592728409786528554486367094544755583430002736893499737355290277198530948209493 | 12881135577756951701531288355040170423625272046670715803554966344807118134807046346184208307226270239566342930396899038283828965983925216125581322371069978 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06964,
3.04499,
-0.16567
],
[
0.56174,
7.26364,
1.43343
],
[
3.86795,
3.86313,
3.04129
],
[
4.51889,
5.19613,
0.16271
],
[
9.34406,
8.91593,
8.88953
],
[
-0.09076,
8.58937,
6.5136
],
[
8.79838,
5.15684,
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_4707"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1074687921727054655071260 | 10746879217270546550712604223709332115025960263316329607229429164428662017120046698474321022547417593962626580549111249990545951106788383953283579834507057 | 2025-04-16T17:48:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.293047 | [
[
0.495569,
-0.6904,
0.818426
],
[
1.13035,
-1.503828,
-1.646645
],
[
-0.973458,
4.464746,
1.546671
],
[
0.310075,
0.863562,
-0.303774
],
[
0.940861,
0.190314,
4.446421
],
[
0.275547,
-1.543431,
-3.176023
],
[
0.2601... | [] | null | null | null | null | null | null | 6.720653 | 2.441293 | null | CO_4788896853649335545721354 | 4788896853649335545721354527841802481488694398625679778361371860216372747418201499426621805860420264243417261125945157177277229644365864634749197095039871 | 488495664519728362236851319249495805117635653775449913838800067816329661409289379527313721924313557662288202500699642039519388959214857534081563833316749 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22695,
3.17703,
-0.30662
],
[
0.61506,
7.47579,
1.10084
],
[
4.10614,
3.99604,
2.52451
],
[
4.9954,
5.37251,
0.08362
],
[
0.00246,
9.06754,
8.8765
],
[
-0.01549,
8.72236,
6.13772
],
[
8.92773,
5.40217,
-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_316"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075485283978971969429629 | 1075485283978971969429629674179939087187506557450276573088396439343006025831544952762347840028311279124258418483359981394370813740400355608879289441977867 | 2025-04-16T20:32:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.307876 | [
[
-1.172038,
1.519995,
1.039539
],
[
-1.152858,
1.55707,
3.590358
],
[
-2.600952,
0.917195,
1.618801
],
[
2.914958,
-0.106915,
1.805401
],
[
-3.173553,
-1.679573,
0.096708
],
[
1.475377,
-2.2046,
1.939283
],
[
-0.893... | [] | null | null | null | null | null | null | 6.735772 | 3.027628 | null | CO_9894890865757593463854410 | 9894890865757593463854410862922342555901754585042467660393999186933782188561707995494810220633813278329666047448476044246335401652344887542222577227991595 | 270437973851161642495237849562607304904895108747445581488796115016172509789178441160802306345227058286332962734062870843571368961615568229096065910828834 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90165,
3.0357,
-0.22076
],
[
0.29758,
7.48819,
0.84484
],
[
4.16055,
4.20342,
2.96184
],
[
4.54429,
5.28791,
0.07856
],
[
9.54617,
-0.33097,
9.3794
],
[
-0.25881,
8.90991,
6.18414
],
[
8.54008,
5.26355,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4093"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075421607919581622460123 | 10754216079195816224601236971803523976823738799800952570766270406841226138934764829830557963639365591233175208017260461939337043257872345843372463979154224 | 2025-04-16T18:43:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.01696 | [
[
-0.657472,
4.614657,
1.26475
],
[
-0.040544,
1.494107,
-2.619472
],
[
0.163451,
-0.287538,
-2.973705
],
[
1.201491,
-0.235117,
-2.1374
],
[
1.852977,
-0.695231,
-0.661669
],
[
2.193502,
-1.862501,
-0.930472
],
[
1.... | [] | null | null | null | null | null | null | 5.571681 | 2.529361 | null | CO_1325518223541235255370398 | 13255182235412352553703981966778661530602853953902212375986256034614943898020165125651134267302274434730308978144511094209264155485161335427932584877033947 | 4899049724490031766053520716445699140771030447401389506510547341002525678114294883338652443788706050111903521697162213030471820108084020781266539017389822 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14988,
2.99705,
9.36778
],
[
1.14444,
7.65811,
0.43633
],
[
4.18785,
4.17682,
2.70904
],
[
5.18417,
5.65979,
0.30929
],
[
-0.0014,
-0.10978,
8.89031
],
[
0.07526,
9.1019,
5.48439
],
[
8.91996,
5.27253,
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_3094"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1075410600204573712140104 | 10754106002045737121401043009399063557085113194195233380041038941421908596343828047131180297774567815149953407775268514947276438085396301511765637264542689 | 2025-04-16T17:08:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.131319 | [
[
1.131022,
3.921657,
1.313947
],
[
-0.760102,
0.320623,
-1.074731
],
[
-2.805121,
0.300207,
-4.81892
],
[
4.353285,
1.084087,
-2.13983
],
[
-1.244286,
0.45832,
2.055924
],
[
-0.637092,
-3.472154,
0.268464
],
[
-2.18... | [] | null | null | null | null | null | null | 7.036696 | 2.600087 | null | CO_1052934133264961090346931 | 10529341332649610903469319585473676996320512699689893013750872398269401947080955104622954068933186418403023264980855998085406560538457781084173415161903147 | 7008257955852121303576184279829307624412794745270260058081438350898443493447236864860078592494483278575986160653071270149231152080786962168444083096371952 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07307,
2.59403,
9.06845
],
[
1.19273,
7.53629,
0.18801
],
[
4.99972,
4.27449,
2.69743
],
[
5.66086,
5.65032,
0.17607
],
[
0.42478,
-0.48136,
8.57172
],
[
0.48813,
8.90681,
5.14037
],
[
9.07138,
4.79402,
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_186"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027998088607266567807949 | 10279980886072665678079492802444903951902669820165237560845779080632777801683771068051929777158026694676469830074704061163980969759783853630826320990151844 | 2025-04-16T16:10:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.480692 | [
[
-1.586841,
-1.184676,
-1.151971
],
[
0.245742,
1.368172,
-0.646022
],
[
-2.844919,
2.438536,
2.909931
],
[
1.828804,
-2.32066,
-1.805108
],
[
0.461334,
-6.63819,
-2.068781
],
[
1.708801,
2.635332,
0.190106
],
[
-2.... | [] | null | null | null | null | null | null | 6.968375 | 2.69367 | null | CO_4115531099079158529984359 | 4115531099079158529984359073060602147064422189499740473925961230801496980972560367107874425218090552756512499024452633532125778756018327460508829935011464 | 3500725464978315598913194893237030459545426107411743507723790843916152129501388890646900669258472199112554610544074608817902738040962647377614718569035101 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.61799,
2.95354,
9.06481
],
[
1.50069,
7.49627,
-0.08111
],
[
4.86971,
4.18287,
2.41502
],
[
5.84634,
5.76971,
0.02376
],
[
0.68407,
-0.35189,
8.50401
],
[
0.46121,
8.55073,
5.36316
],
[
9.40185,
5.086,
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_766"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1027903214002772728031825 | 1027903214002772728031825849980868160348751062261391509293436530057127101329077869942565389665577623484860120114152640342170471695677115450015864384762813 | 2025-04-16T18:27:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.058105 | [
[
-2.836605,
-1.184478,
-2.156502
],
[
-1.862724,
-0.151396,
-0.640913
],
[
-0.788352,
-3.057333,
6.032124
],
[
0.38271,
4.516818,
1.062085
],
[
-1.097395,
-3.09898,
1.220985
],
[
-0.502583,
-0.21959,
-1.301962
],
[
... | [] | null | null | null | null | null | null | 6.985364 | 3.032095 | null | CO_3999224625818222658478811 | 3999224625818222658478811441590989654072511344953238256679295722319038745582884596399021801014211346403053746567190483251965172663493510378405771717294677 | 9826459685743669419061945861369351468391293266190499795791738001352907624112582001766016842651368675705212719701839615574744885935678652843192730390469654 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18164,
2.68056,
9.28755
],
[
1.06452,
7.63844,
0.49266
],
[
4.56487,
3.82337,
2.42323
],
[
5.3248,
5.28801,
-0.03905
],
[
0.73256,
-0.22825,
8.81317
],
[
0.17831,
9.15396,
5.26633
],
[
9.03779,
4.79961,
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_3723"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1076650602503112124291172 | 10766506025031121242911728047319276898756256458708566938907012019636182053110473123321832051989235438496468348155449410313364546519382465168084782268961807 | 2025-04-16T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.094468 | [
[
2.90271,
-0.396664,
-2.211482
],
[
0.203001,
0.075902,
-6.103388
],
[
-1.833569,
-2.15955,
1.760625
],
[
-2.506682,
6.78837,
0.226608
],
[
1.511899,
-0.757753,
1.455513
],
[
0.050692,
-0.857159,
-0.775188
],
[
1.43... | [] | null | null | null | null | null | null | 7.239943 | 2.642671 | null | CO_2768710843754780007146849 | 2768710843754780007146849781590322391834297845357827452908188322392959061846085501405063058910861258405654006996159554246539057320218308201504199354055913 | 4954717155250636200119816071729522818812016335367873411589710859057847446432804431653336675875522945459192934432315177166189372401507806188731570618145276 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1371,
2.85198,
9.24492
],
[
1.34882,
7.91728,
0.44477
],
[
4.72772,
4.25214,
2.79762
],
[
5.49614,
5.54899,
0.15326
],
[
0.55381,
-0.14099,
8.69143
],
[
0.43125,
8.82294,
5.28225
],
[
9.09335,
5.05786,
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_3152"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1028866776047144410197888 | 10288667760471444101978880119719538980464674760746880321102598369220249554123773991463497904766567147587412258141580183900662879622629098136722254399549764 | 2025-04-16T15:45:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.997447 | [
[
1.139232,
1.242751,
2.146545
],
[
1.087249,
-0.341095,
0.764533
],
[
2.159508,
2.147751,
1.487377
],
[
-0.712708,
0.027316,
-0.687454
],
[
-3.89054,
-0.348896,
0.855815
],
[
2.994549,
-0.918591,
3.962506
],
[
-0.83... | [] | null | null | null | null | null | null | 6.442623 | 2.770547 | null | CO_2677359138321302885326781 | 2677359138321302885326781945989174734997599857146492314660082903065498943951350375705832563902066905046021413805810652680495255969003465424014130778774216 | 1093247572856561083092198499671683672131167587219051440391098167428622661045849907915443357997713515235875073365180489371920891483203794005273756060032833 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07789,
2.8308,
9.31522
],
[
1.13414,
7.64426,
0.7251
],
[
4.26753,
3.80801,
2.65707
],
[
5.24178,
5.38424,
-0.0279
],
[
0.46384,
-0.19629,
9.00248
],
[
0.14029,
9.02521,
5.48538
],
[
8.97074,
5.27893,
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_6955"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1076881495109320650090837 | 10768814951093206500908370730630670233418173670485459798548351079309208520062005093711735652927275781923148371699124065677682487612213309538864153059035419 | 2025-04-16T17:47:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.294584 | [
[
1.36124,
1.529081,
-0.550008
],
[
-1.265644,
1.635014,
1.298542
],
[
-1.939421,
3.937581,
0.944325
],
[
-2.23158,
2.420295,
2.440895
],
[
-0.527892,
-2.020268,
0.215123
],
[
-1.271142,
0.90607,
-4.814535
],
[
2.723... | [] | null | null | null | null | null | null | 7.347435 | 3.214726 | null | CO_1198257617303917606923005 | 11982576173039176069230059865968777859287075149405303271436079962215454055445413118438061488228296508872751436828593061345452453855195013550936049931890909 | 1779072684709738409147840164683569985449077138583674834803020957169377843053551462422496212136795289803826613740731556210824324107188850624393236979897584 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78829,
2.16044,
9.43482
],
[
0.90272,
7.14541,
0.60306
],
[
4.43533,
3.62824,
2.81675
],
[
5.10437,
5.01993,
0.11777
],
[
-0.02302,
8.92075,
8.58068
],
[
0.01298,
8.46001,
5.85759
],
[
9.04027,
4.95493,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8459"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1076893540249169878630774 | 1076893540249169878630774501783002720890980402223606880856321609716106052744958212498579460957086000810685787316315616336150127780071234004817581815197547 | 2025-04-16T15:42:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.089321 | [
[
0.878203,
-0.909053,
0.183695
],
[
1.309562,
1.726349,
-4.517629
],
[
-1.920081,
3.951488,
-0.437605
],
[
-0.190166,
-0.749677,
-3.332941
],
[
-0.78801,
5.739658,
-1.582338
],
[
0.7234,
0.857264,
-1.764275
],
[
1.3... | [] | null | null | null | null | null | null | 6.909085 | 3.207143 | null | CO_8755460561441335227449823 | 8755460561441335227449823325527105471800568739602701002942316247587266047622216971656818359570694397419036350032469139585195079039634612207202934119191625 | 10920433365980948319926031115589430919424455782000441009627323150372866883387252192667656490177761244029095610271148239932831716945655641267446695033592674 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59059,
3.04364,
-0.26312
],
[
0.90606,
7.12721,
0.77978
],
[
4.5212,
3.93271,
2.81079
],
[
5.39651,
5.46893,
0.42937
],
[
-0.03117,
8.91814,
8.8835
],
[
0.07444,
8.81428,
5.99688
],
[
9.07051,
4.37562,
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_5785"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5066253958263876748358046 | 5066253958263876748358046559987339349077435012307095626367370085500584505824852140285145658406009049886615200327446077912592878241734595468596843700771584 | 2025-04-16T18:46:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.207193 | [
[
1.761409,
-0.341873,
-2.419473
],
[
2.511035,
0.732143,
-1.547804
],
[
0.546592,
1.417526,
-2.496942
],
[
-3.957717,
-2.88601,
-0.096618
],
[
-1.074912,
0.109653,
2.064219
],
[
2.069081,
1.388792,
-0.006896
],
[
-0... | [] | null | null | null | null | null | null | 5.305864 | 2.605577 | null | CO_1200651198606390175127569 | 12006511986063901751275695205645407823475985997591481558538621135521094239543977561611109384483315025145308923954244906707536624333872485391105320888292598 | 5843242374554816869896224964711515770648902297275981374742343779518237072459787731139724891557408298145019552322464363590160961708042623589038442040947121 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.45411,
2.77183,
9.27096
],
[
0.5879,
7.5357,
0.54502
],
[
4.02328,
4.16388,
2.71373
],
[
4.93963,
5.56763,
-0.06181
],
[
0.31125,
-0.39574,
8.89006
],
[
-0.16344,
8.47122,
5.62405
],
[
8.57174,
4.86737,
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_6692"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5068358772092195628260935 | 5068358772092195628260935663964582256838792226678992403835879374049368078472941894266711278845117904645450842711750277070444412836184688961700963883462079 | 2025-04-16T20:19:21 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.45492 | [
[
-0.3326,
2.900206,
1.07708
],
[
-2.960788,
-1.384955,
-1.931949
],
[
0.270231,
0.590779,
-3.212039
],
[
0.152935,
-0.422299,
-0.897967
],
[
-0.88209,
3.075962,
2.285142
],
[
-1.913902,
2.166802,
-4.02611
],
[
0.209... | [] | null | null | null | null | null | null | 10.157753 | 2.76519 | null | CO_3703015566657511875954813 | 3703015566657511875954813016359282309630723319376515881166363992141583059640196835317505610059002261715104427340782599864451803512591016715986628962060357 | 4291110105757736262552173515462097806452912197796965724686662028738272912387214967510518804676839713127915084108727715647069316655939519597316971430980176 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44343,
2.69419,
9.21616
],
[
1.70099,
7.45018,
0.59043
],
[
4.50734,
4.20099,
2.63644
],
[
5.79018,
5.79809,
0.06922
],
[
0.80867,
9.15545,
8.27355
],
[
0.61193,
8.57997,
5.62381
],
[
9.55823,
4.90532,
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_6839"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5067433901829805028417443 | 5067433901829805028417443707419690073537503268523636292374512553968254434259402586947012954563049017592260707365001106698502849035527546221262001507111889 | 2025-04-16T17:54:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -462.045427 | [
[
-2.586861,
-1.689006,
2.779607
],
[
-1.803995,
0.879258,
-0.694806
],
[
1.386478,
-0.749884,
0.678726
],
[
1.729497,
1.175459,
1.42016
],
[
0.366122,
0.611621,
1.220907
],
[
-0.187114,
-0.224426,
-1.030826
],
[
-2.... | [] | null | null | null | null | null | null | 5.658274 | 2.286689 | null | CO_1016615887679128483370131 | 1016615887679128483370131433092103250652245837570532061421838734626603418947631009980607654741706375769249678445042377644119224511600020295895577025424603 | 6685498948110799294646442670479229629677870495127840847378161175777549969954298171182017761656915596508769829695404145929756626513248532491568568421634385 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02793,
2.51315,
9.21922
],
[
1.14658,
7.30233,
0.63185
],
[
4.46281,
3.89759,
2.70213
],
[
5.10259,
5.21605,
0.05069
],
[
0.22345,
9.033,
8.38515
],
[
0.1585,
8.52772,
5.54404
],
[
9.00744,
4.65239,
9.112... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7334"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5075875153622927712530849 | 5075875153622927712530849053644820637074668255315793115133203124281066863885907814178584823767312139771121231899536125510483562378259576915892895526956881 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.836839 | [
[
0.607577,
-1.235601,
1.205781
],
[
2.424286,
1.776695,
-6.733775
],
[
-0.053682,
-4.573068,
6.468804
],
[
1.241279,
0.322091,
-4.13613
],
[
-2.192303,
-0.322407,
-1.528324
],
[
-1.005057,
0.193723,
-2.221224
],
[
-... | [] | null | null | null | null | null | null | 7.9222 | 2.899544 | null | CO_1043012635474821851187160 | 10430126354748218511871607757968485256976259029074038546695647709944751500312996921915472717711101353823275546601067345357432334772905630417834412958760829 | 2153995926901610695045652924909068719249329908593353391991763021676836272412119030256657533878897276718619934287873946125447704705753617968651322030274218 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17395,
3.21072,
-0.19172
],
[
0.37296,
7.36036,
1.10975
],
[
4.1536,
3.73395,
2.47803
],
[
4.84898,
5.36648,
0.16846
],
[
-0.18793,
9.02094,
8.99801
],
[
0.16382,
8.45923,
6.1416
],
[
8.98368,
5.27429,
-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_6407"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5080315034764538844425104 | 5080315034764538844425104443119528128776167205421282283216305821847478700792037378922375664408487797457617541382149569040351326873338701531949441703241217 | 2025-04-16T16:32:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.96822 | [
[
0.75463,
-3.095643,
3.18785
],
[
2.221707,
1.262569,
1.48983
],
[
0.843902,
-0.894975,
1.28369
],
[
-0.771904,
-0.17004,
0.445414
],
[
1.527789,
2.249815,
0.219559
],
[
1.421046,
-2.023173,
4.541817
],
[
-1.340762,... | [] | null | null | null | null | null | null | 8.249657 | 2.909073 | null | CO_1084046678752683794976223 | 10840466787526837949762238920910468026798394122706800439897645887604254507899226712535068047264820992464243219671901046504016620396537225241162349808731858 | 729726986164106289768500432979870005666828900983560560269776033362745391557798370377106922392203486078259438651946390721400687939126454889669047400150414 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33858,
2.90192,
9.17247
],
[
1.53754,
7.41499,
0.29321
],
[
4.45098,
4.15218,
2.49138
],
[
5.71745,
5.65848,
0.08197
],
[
0.64158,
9.12127,
8.31019
],
[
0.48851,
8.76897,
5.39224
],
[
9.54286,
4.82795,
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_6826"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5086297586948391217191677 | 5086297586948391217191677593011664397410019539701141640540667732881328689022098117943222550222764024713889647417683430726626719200224124214220088842681260 | 2025-04-16T17:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.105205 | [
[
2.895829,
-1.622142,
-0.656332
],
[
-1.229191,
-4.937616,
3.128358
],
[
-0.644572,
-1.581652,
-3.14408
],
[
0.040512,
1.726927,
-1.128148
],
[
-0.899867,
1.042811,
1.924647
],
[
-4.157228,
1.838584,
-1.694872
],
[
... | [] | null | null | null | null | null | null | 6.763813 | 2.871856 | null | CO_9849022827477042267583588 | 9849022827477042267583588280903312089904618865627449108394712347514756868961494201297465919975488379936155872240868151638574249041816408741431221927048745 | 13040471204962311833598401388440882273589930356498620039849318922543530470754335183780633255914711835645715748954808215733133972313126680107628082404261815 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9526,
2.78784,
-0.11849
],
[
0.67221,
7.20098,
1.26713
],
[
4.03501,
3.84051,
2.9361
],
[
4.83533,
4.75468,
0.24072
],
[
0.02924,
8.81455,
9.08906
],
[
0.14205,
8.32425,
6.33263
],
[
8.85155,
5.02016,
-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_5884"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5084299545259779292832751 | 5084299545259779292832751910611014643794587071809556215788159101621525121895911248294831661578066487939634178887440151238865738794302793405119222179128567 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.592203 | [
[
0.724295,
1.818799,
-1.096343
],
[
-1.113851,
1.004732,
-0.01056
],
[
3.888818,
-0.108805,
-1.625508
],
[
1.297308,
0.659756,
-2.216599
],
[
-1.844244,
-0.421168,
1.298749
],
[
0.433398,
-2.399026,
2.667012
],
[
0.... | [] | null | null | null | null | null | null | 6.618197 | 2.719381 | null | CO_1080198596926504529861329 | 10801985969265045298613294211297296930517782742261554744523288688385889880055835475629939093988293164399277850973113703284294192819522958185793843549752055 | 12688805765143444693942168161613375794340664510553456610996946653046941325518939376876969045615374916661576907726268544314789959948777127809539377597161478 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11749,
2.65644,
9.13605
],
[
1.09634,
7.4122,
0.12915
],
[
4.42373,
3.7544,
2.65227
],
[
5.14766,
5.36861,
0.01484
],
[
0.29356,
9.16616,
8.03719
],
[
-0.17135,
8.97895,
5.09724
],
[
8.79097,
4.90714,
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_6746"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5084227202539234990000327 | 5084227202539234990000327671578150055881985909038754607993055906910690027267654089982464997679150532854763126333286796624502038981551156051984196982836329 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.836639 | [
[
-0.20829,
-0.719722,
-1.369329
],
[
-3.062341,
2.791483,
-0.343946
],
[
-4.213963,
-1.467707,
-0.57491
],
[
-0.247408,
0.133053,
-0.688057
],
[
1.57515,
-0.676132,
0.048553
],
[
3.992929,
1.025657,
-2.108848
],
[
-... | [] | null | null | null | null | null | null | 6.97754 | 2.6605 | null | CO_4403002026176209383450727 | 4403002026176209383450727501024475024551432050318638814761886852547022461737108805014898829462861751209274478727468476306326463206572222684877108464598079 | 246089531338559773656328166073590861222539374040948103219902349276109654891446534163998260837114974726664497465149628563085906851359380011035891713776867 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.58892,
2.73037,
9.42907
],
[
0.67496,
7.43917,
0.95149
],
[
3.88956,
3.99567,
2.69717
],
[
4.39966,
5.21926,
-0.11994
],
[
9.49265,
9.15803,
8.59388
],
[
-0.25023,
8.7836,
6.05694
],
[
8.33123,
5.12526,
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_6000"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5089132464562067322477916 | 5089132464562067322477916354352337930489128925454716704818097616222920170421322814097339985008827493010384437278963572355431295984400176291558929432749760 | 2025-04-16T15:14:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.489307 | [
[
3.249854,
-1.067009,
-2.644241
],
[
2.1704,
-1.408076,
-1.708301
],
[
2.780693,
0.524372,
1.552348
],
[
0.067123,
-1.635602,
3.819914
],
[
-2.222762,
0.881455,
-1.268122
],
[
-0.047242,
-2.636168,
1.638104
],
[
-3.... | [] | null | null | null | null | null | null | 7.730597 | 2.638335 | null | CO_8609102014736405316321183 | 8609102014736405316321183792150604926822481354363392498966347650516022875454227697322491364460000676053487552014790046541318373410737152834730165175472864 | 7583585423867263584328651881365590926371367049440306038162474384580718229423243647412313781282970919785008512918872534805623685205471257856147555481948193 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.52852,
3.29632,
9.38748
],
[
0.45303,
8.06194,
0.52907
],
[
3.81483,
4.5414,
2.746
],
[
4.75319,
6.0856,
0.16726
],
[
-0.28554,
-0.08699,
9.01554
],
[
9.7047,
9.11721,
5.13798
],
[
8.66204,
5.30297,
8.890... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8155"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5087051655322754058359897 | 5087051655322754058359897644827939182892340311013725925452915493658146499663661811777962107574190898812687857547687463315497167952176525904349324251450184 | 2025-04-16T20:26:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.927236 | [
[
-2.008357,
-0.532121,
-0.566482
],
[
-0.0664,
1.550491,
-0.932351
],
[
0.402623,
0.774531,
1.223451
],
[
0.58994,
-2.76843,
-3.826995
],
[
1.526563,
-1.647731,
3.533952
],
[
-0.308209,
2.759949,
-1.046931
],
[
-0.3... | [] | null | null | null | null | null | null | 5.726565 | 2.402642 | null | CO_9922393502975526421921402 | 9922393502975526421921402278498140806453130273150765121491544025812280369505976919573153073424487828751695399272329360076397132131367313139953444398314717 | 10293371629478691333852982172502165486866949214694181058244709638159331287026824596523381554940939607461050082206584081585508525697190707364508244498644284 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64567,
2.50689,
9.28756
],
[
0.51308,
7.40383,
0.60888
],
[
3.95617,
4.21521,
2.79674
],
[
4.90015,
5.63224,
0.26868
],
[
-0.11359,
-0.44559,
8.98636
],
[
-0.22824,
8.93118,
5.67867
],
[
8.83222,
5.32707,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7010"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5075105949611897928053360 | 5075105949611897928053360410848953081308111342803397803371296743120923225091250470508076937237001008430185652026738528612745036614500780201088608583502318 | 2025-04-16T18:44:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.872245 | [
[
-4.680497,
-2.451028,
-0.988035
],
[
-1.785732,
0.10041,
0.676555
],
[
1.673369,
0.985546,
3.914485
],
[
-0.910728,
2.817724,
-2.119193
],
[
0.562474,
1.272314,
2.7862
],
[
-2.524379,
0.490682,
-2.260761
],
[
-3.77... | [] | null | null | null | null | null | null | 7.702317 | 2.92464 | null | CO_6506911222312591072198239 | 6506911222312591072198239589073120059959001457260423568398754525094816262269550825543834275356090697535999179472860512525495297408362245180692054584046076 | 7868525224655070355620535578411576828059845081632834081963934131123877167286516891450285668572339872114450255879265938361799856238307478863055713379294390 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84599,
3.19268,
-0.04113
],
[
0.25547,
7.56403,
1.16163
],
[
3.64865,
4.01748,
3.05246
],
[
4.43196,
5.31984,
0.63014
],
[
9.30775,
-0.54477,
9.32525
],
[
-0.23376,
9.17541,
6.49032
],
[
8.75341,
5.43038,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_399"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5073444288092543722897170 | 5073444288092543722897170306707038384287959402085410604457821477237750273093262358105760234022072855677845208934750678615097923082562017111143980251664756 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.58258 | [
[
2.784446,
0.678756,
-0.273169
],
[
1.583859,
0.038284,
0.49947
],
[
-1.898668,
4.391608,
1.759862
],
[
-2.259073,
0.602775,
1.664402
],
[
3.447641,
-1.116296,
1.638608
],
[
-3.190551,
0.043415,
-1.877697
],
[
-1.91... | [] | null | null | null | null | null | null | 6.811274 | 2.968227 | null | CO_9457190256486942242488876 | 9457190256486942242488876770120607628314650647841417158098268323478890240095947234447223113339167003630829055160102236410367546804353573422380215402350140 | 1725969974248101994144297904297681554570033073171256914106265227036924730765868504351459827228802503754241751776496383914943247129366640296778964526046430 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38769,
3.11178,
-0.43767
],
[
1.02232,
7.45355,
0.64682
],
[
4.39367,
3.99674,
2.70799
],
[
5.58297,
5.48469,
0.3059
],
[
0.19639,
-0.42499,
9.23437
],
[
0.27085,
8.72137,
5.85031
],
[
9.07449,
4.83498,
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_5759"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5073776749023607345687080 | 5073776749023607345687080306036369394141726989866799023505376405293353892395273332413954566430419592391882527089127302483421048232891975622459626138586559 | 2025-04-16T18:27:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.669644 | [
[
-2.282479,
-0.64029,
-0.11815
],
[
-0.787334,
1.639459,
0.422116
],
[
2.066423,
-0.642202,
-1.593712
],
[
2.766358,
-0.02626,
-2.511086
],
[
1.301279,
-2.248158,
-2.146277
],
[
-1.54997,
-1.034737,
-3.327369
],
[
-... | [] | null | null | null | null | null | null | 7.109327 | 2.753272 | null | CO_7497400140514324766789759 | 749740014051432476678975968635994510868369801614027026718614755346170118417099254329744650655810545462214325392282841000534251042388702120986387063125132 | 12863659615859999960419242509483122349750555342083747579392196779389033052998417931571096787330052927093587718339058490026670268325127708501679473505332535 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14485,
3.29507,
0.0779
],
[
0.77631,
7.4184,
1.04415
],
[
3.66894,
4.3138,
3.16485
],
[
4.75272,
5.55407,
0.55448
],
[
9.50908,
9.0675,
8.60524
],
[
-0.27806,
8.82336,
6.16669
],
[
8.98142,
5.48347,
-0.42... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3426"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5078578445084837856720618 | 5078578445084837856720618511480101684632082237217178663064269066003559436977155256010125274525942657345531343955503705721480300521963523463737629790239484 | 2025-04-16T19:56:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.9244 | [
[
0.917728,
-0.478476,
-1.28329
],
[
-0.947616,
0.473058,
-2.567231
],
[
-0.613074,
1.418585,
-2.51266
],
[
-2.33045,
-6.400304,
-0.847254
],
[
2.474068,
2.992999,
2.678938
],
[
2.330078,
-0.092744,
-3.460595
],
[
2.... | [] | null | null | null | null | null | null | 8.17187 | 3.130589 | null | CO_1239350567235869679753406 | 12393505672358696797534060936011448588434099758297317235618482352541017453337306935920147297311867832249019613811429626362358433596450818728472899838274243 | 2357618686544180053366878249100509062076774849547351819673081077869057815223741337431597895585062868929159339049975119338104375032092211104487264872613897 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.53893,
3.37637,
-0.141
],
[
0.86424,
7.75434,
1.27397
],
[
4.27184,
4.15205,
3.0043
],
[
5.09102,
5.68994,
0.45612
],
[
0.01934,
-0.37738,
9.74407
],
[
0.30307,
8.76871,
6.616
],
[
9.06735,
5.62458,
-0.24... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9044"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5078230853549937263050827 | 5078230853549937263050827473211518207632686889576496328759239416873623412779511362106368733763807382257674068653625237751815860635308137930194275609275573 | 2025-04-16T17:31:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.492151 | [
[
0.010141,
0.672209,
2.510816
],
[
-0.974189,
0.38117,
0.290404
],
[
-0.04185,
0.008922,
2.037228
],
[
-0.028144,
-0.25001,
-2.492638
],
[
-3.965112,
-0.222152,
2.28714
],
[
2.794562,
-0.148981,
-1.802889
],
[
0.109... | [] | null | null | null | null | null | null | 8.263895 | 2.822009 | null | CO_6054354522801032467787987 | 6054354522801032467787987439870076908703064774129662822824793665795199833953713662419971958929752149418829471411263139253311496344291646067287165601122797 | 12278195311471650870338021335118620246984805846676165600277572818109982981105103443037553252089823884157754558320911879423240244275804685670447618303743910 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.53383,
2.56735,
9.48456
],
[
0.27208,
7.33865,
0.62517
],
[
3.93454,
3.7128,
2.6937
],
[
4.72768,
5.3313,
0.19362
],
[
9.4948,
8.97305,
8.34512
],
[
9.4962,
8.472,
5.44638
],
[
8.31736,
4.57426,
9.04806
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9618"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5073454554249250136751373 | 5073454554249250136751373678534949909589503160975835540106542326622733454893311362585815665334126740218713379964603265425976806874136096794442455836869077 | 2025-04-16T16:49:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.800645 | [
[
-4.344818,
-1.284162,
-2.875301
],
[
-2.377136,
-1.533617,
1.067628
],
[
2.351292,
-1.230537,
1.68514
],
[
1.278855,
0.620335,
-0.034343
],
[
4.324022,
1.068343,
-3.51957
],
[
-1.999429,
2.124849,
0.534499
],
[
-1.... | [] | null | null | null | null | null | null | 10.829205 | 2.930428 | null | CO_1293121967117374671790517 | 12931219671173746717905172929068662076501253816991002729349369163781739202603398931385770077567669707846293119571338285588720987107084528785167395556055327 | 10043097919529700872438625540991145930358466064877667174531522593168826870475283072686734449816328021662502297733463037380343242071342487515129157545239181 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27852,
2.89058,
-0.31771
],
[
0.76044,
7.37388,
0.8882
],
[
3.70062,
4.12205,
2.5184
],
[
5.01683,
5.2974,
0.07583
],
[
-0.35496,
-0.47294,
9.54811
],
[
0.50542,
8.93454,
6.0068
],
[
8.50658,
4.82354,
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_2195"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5078320686981932959696330 | 5078320686981932959696330489785915587838751518999179395833024891667920498255063049843894715557051247805173897829537307406246258317285909722595783071329991 | 2025-04-16T17:57:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.862435 | [
[
-0.038997,
0.505556,
-0.579363
],
[
-1.09734,
-1.323633,
0.771178
],
[
-0.835309,
-1.555478,
1.362592
],
[
2.68975,
-1.392037,
-2.136482
],
[
-0.569459,
0.223955,
-0.330602
],
[
0.299453,
-3.821398,
1.855346
],
[
0... | [] | null | null | null | null | null | null | 6.778243 | 2.882263 | null | CO_8851174322204288966707227 | 8851174322204288966707227573705337760812719719482462810838580548510901900713261044269830209474948700711790859723928365802701587003951826298744540806841192 | 9036980122550217568811444826787947352205431882117250044715291118827020704670245888548008070700319754919880142544674304417281416121723214698623724999504199 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.29132,
3.54499,
-0.18087
],
[
0.60696,
8.17396,
0.74732
],
[
3.9302,
4.45774,
2.97072
],
[
4.88879,
5.80981,
0.47445
],
[
-0.10648,
0.32009,
9.49257
],
[
0.08734,
-0.23952,
6.40227
],
[
8.43095,
5.38923,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7618"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |