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_4906478369016789175887227
|
4906478369016789175887227688021518680789714805610468307714566401164353973980352400217994864796296251490263441423692705041006836893375415701437069291602588
| 2025-04-16T18:29:58
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.276108
|
[
[
0.2898768,
0.01958621,
-0.21378208
],
[
0.52505956,
0.2866331,
0.37198275
],
[
0.25906773,
0.64974926,
-0.27242455
],
[
-0.05080054,
-0.49923037,
0.55839242
],
[
0.79214351,
0.67441797,
0.0081251
],
[
0.14761324,
0.11522548,
0.75113454
],
[
-0.54378296,
0.22183494,
0.04668296
],
[
0.15782003,
-0.25852313,
-0.16314065
],
[
0.17354209,
-0.11836225,
0.00356367
],
[
-0.46091417,
-0.3276881,
0.3044456
],
[
0.20323005,
-0.65256193,
-0.19149799
],
[
-0.0290915,
-0.07053924,
0.58755064
],
[
0.02784068,
0.18059531,
0.08350271
],
[
-0.15695443,
0.15702131,
-0.64662865
],
[
0.0011525,
-0.01314698,
-0.00909263
],
[
-0.1680325,
0.37219109,
0.0335542
],
[
0.04134028,
0.30452453,
-0.15389072
],
[
-0.16470875,
-0.22238433,
-0.05550911
],
[
-0.53473934,
-0.41536337,
-0.40133561
],
[
-0.10500218,
-0.34089929,
-0.57930221
],
[
-0.12712295,
0.53973602,
0.22219436
],
[
-0.05412781,
-0.09314707,
0.07000178
],
[
-0.30841718,
0.41027779,
-0.07420469
],
[
0.31888009,
0.14757018,
0.10020809
],
[
-0.60406405,
-0.27925176,
0.69028894
],
[
-0.41813848,
0.33522545,
-0.42649267
],
[
-0.27857035,
-0.20454026,
-0.69059683
],
[
0.74006677,
-0.06797117,
0.23416124
],
[
0.43301171,
0.01657445,
0.21863033
],
[
-0.05549073,
1.10486234,
-0.33399819
],
[
-0.01794731,
0.23055878,
0.19964678
],
[
-0.31253855,
0.18139383,
-0.57595793
],
[
-0.0540215,
-0.4923808,
0.60420186
],
[
-0.32579,
-0.7164847,
0.44220854
],
[
-0.4917604,
-0.30438983,
-0.33125233
],
[
0.26822771,
0.26394763,
-0.37995688
],
[
0.83984193,
-0.48871884,
0.39122236
],
[
-0.60688071,
0.21884427,
-0.48653582
],
[
-0.36005414,
-0.18419353,
-0.58629937
],
[
-0.74402533,
-0.27929733,
-0.96763365
],
[
-0.52525124,
0.40444168,
-0.22233547
],
[
0.53160835,
0.15239172,
0.033724
],
[
-0.00136536,
-0.05943145,
-0.31251812
],
[
0.3171116,
0.08620482,
-0.60520366
],
[
0.01422074,
-0.32327307,
0.03547413
],
[
0.16884934,
0.28710806,
0.36853739
],
[
0.03151715,
0.39898763,
0.05416941
],
[
0.09467814,
0.1868525,
0.85497069
],
[
-0.04886876,
-0.22460913,
0.34892057
],
[
0.01633545,
-0.21843492,
0.092417
],
[
0.12539941,
-0.66923701,
0.24854114
],
[
0.1201624,
0.08558285,
0.13043248
],
[
0.35621046,
-0.37258584,
0.79193187
],
[
0.5536535,
-0.13569351,
-0.20122772
]
] |
[
[
0.022448249283553646,
0.005386999190944629,
-0.00330331923540199
],
[
0,
0.01588358576677591,
0.001324839154712
],
[
0,
0,
0.018621177617173728
]
] | true
| null | null | null | null | null | 1.252156
| 0.601898
| null |
CO_2562543462038298234271750
|
2562543462038298234271750736447765676495860940559990522906379671515377568075840511833237475728230339591790052663107688211878816498183490643999718772290140
|
4200070854726321079775142925923930836966962459380771871830083390058588830220511273106170177226306763606541478614813593632564569794536371334416742981698491
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
8.512975735218,
0.955325501168,
3.8134210258679997
],
[
3.495055288918,
0.9721991333679999,
0.751908902164
],
[
8.691002480594,
3.893104272516,
9.692234187012
],
[
3.370468329286,
8.026657803882,
1.5373169270779998
],
[
5.921245383293999,
2.337424863338,
7.529054390303999
],
[
9.044346264528,
1.89664588761,
7.752749124946
],
[
5.972253380868,
2.798154427726,
4.582024898244
],
[
0.594219846422,
6.530969120008,
5.400892343244
],
[
8.678813762746,
8.169656873944,
4.581568317608
],
[
4.922107992401999,
0.441771542328,
7.950795938644
],
[
1.818401862532,
1.8789980534619999,
8.270104613864
],
[
1.3905262526039999,
8.310541777148,
3.2580006078399997
],
[
7.314004910748,
0.775571689908,
0.050551416938
],
[
7.9881561454679995,
2.5232035538599997,
6.005484510635999
],
[
3.6406052551419994,
2.449713922796,
6.289120342252
],
[
1.789121147832,
3.7186904695639997,
0.20031979121199997
],
[
7.469877569612,
7.10667759934,
9.557274906409999
],
[
2.92514339853,
4.990664567464,
4.489785684106
],
[
7.688351403937999,
9.483368397374,
7.4774508527700005
],
[
6.029633656014,
1.459499705638,
2.5945690924
],
[
1.35753333882,
0.15828459570199999,
1.6263203740999999
],
[
0.485255885074,
3.56966652024,
3.164758901436
],
[
0.17015569223799998,
9.787977161248,
5.891934891596
],
[
4.682323753174,
4.873889106974,
6.265983614806
],
[
5.830524796054,
5.373298991764,
3.282655962184
],
[
2.30831288496,
1.8328834092259998,
4.232075692082
],
[
7.50618565584,
6.045375762289999,
1.85833281685
],
[
2.45491497178,
9.779044061848,
5.994020366406
],
[
7.9594610450620005,
4.929711052558,
4.7380166651
],
[
6.0457132349339995,
9.583468738984001,
5.39648534754
],
[
6.25699096141,
3.419153721016,
0.335815057778
],
[
4.180184310234,
2.89353015232,
9.303564957784
],
[
0.017955529794,
1.951227124944,
0.313392978284
],
[
4.891040657822,
8.071492037203999,
7.176534436648
],
[
6.807329438446,
5.135152487426,
8.017387231837999
],
[
0.693873533062,
6.409042238863999,
0.13855237169399998
],
[
9.700095314483999,
9.45330355506,
8.641165711608
],
[
6.911380195124,
8.335941556441998,
2.9445480755599998
],
[
0.757864301764,
3.19363266383,
6.105922324889999
],
[
2.9820472417079995,
9.071870136346,
9.467675919428
],
[
9.298552496453999,
8.584847482724,
1.303557567112
],
[
1.918363244818,
5.5702837592000005,
2.182286703758
],
[
4.70769375547,
5.851170181334,
1.222832125534
],
[
9.230551758688,
5.894535416087999,
7.940632056659999
],
[
1.918621312134,
7.671041042434,
7.462006516474
],
[
1.888169368846,
4.6858175876059995,
7.35273485948
],
[
3.828895139162,
5.538888877642,
8.814229623984
],
[
3.730492086438,
3.260323213684,
1.8987997571319999
],
[
8.014667599354,
3.466082269864,
2.247160856734
],
[
3.88922333711,
7.5405284602,
4.4384302882219995
],
[
6.529361162116,
7.142529104932,
5.429061383352
],
[
5.564288656935999,
8.635756223638,
0.18683081111799998
],
[
9.497720910409999,
6.4404668974199994,
2.442388781288
],
[
3.758075512252,
0.08674039517399999,
3.503750172334
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_22900_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_4920703893351890566066726
|
4920703893351890566066726967255199959873958521549516388121404346554682415321050433167909340096197260665760056547577280022591203262354349822944754874262419
| 2025-04-16T21:22:14
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -97.082627
|
[
[
0.05940677,
-0.17499401,
0.17077637
],
[
0.49142035,
-0.14147417,
-0.35058971
],
[
-0.10691523,
0.14190754,
-0.72826442
],
[
0.00486199,
0.23637563,
-0.1830575
],
[
-0.07121163,
-0.3942937,
0.00043123
],
[
0.32360721,
0.08925923,
-0.09730493
],
[
-0.03168286,
0.09105207,
-0.27225401
],
[
0.07103641,
0.57555184,
0.44410422
],
[
0.45421842,
0.60756914,
-0.64082198
],
[
-0.18205244,
-0.18705046,
0.1492014
],
[
0.68440356,
-0.10474011,
0.11687048
],
[
0.30959866,
0.07921886,
0.06298911
],
[
-0.04295188,
-0.02721372,
-0.28864568
],
[
-0.72251737,
-0.56227091,
0.75353154
],
[
0.0661398,
0.22927771,
-0.05761787
],
[
0.2019826,
-0.18790249,
0.13171989
],
[
-0.21402195,
0.05493445,
-0.10353804
],
[
-0.25227908,
-0.28230588,
0.09671309
],
[
0.1522938,
0.26075099,
0.0157284
],
[
0.05190065,
-0.33422517,
-0.024679
],
[
0.0052123,
0.04088396,
-0.18602492
],
[
-0.50641989,
-0.07856719,
-0.57923958
],
[
0.21704391,
0.08428892,
0.07226131
],
[
-0.23735795,
0.52021858,
0.10995558
],
[
-0.30052784,
-0.01564687,
-0.06007199
],
[
-0.41040568,
-0.05249922,
0.08991976
],
[
0.08239599,
0.11968586,
-0.01593405
],
[
0.0012406,
-0.24962048,
0.00588069
],
[
-0.13339219,
-0.21299275,
0.18522599
],
[
-0.23208411,
-0.40475149,
0.18893381
],
[
0.35015737,
-0.62273161,
0.48696742
],
[
-0.57608157,
0.35479694,
0.26560995
],
[
-0.1914229,
-0.47338276,
0.46920117
],
[
-0.06990676,
-0.34341466,
-0.21069934
],
[
0.14625748,
-0.3952316,
0.02555897
],
[
-0.22258685,
-0.1130168,
-0.01753102
],
[
-0.26436795,
0.23066516,
-0.17237315
],
[
-0.28688708,
0.05000113,
0.20859097
],
[
0.18479887,
0.36826688,
-0.36424419
],
[
-0.09108505,
0.45150389,
0.38703836
],
[
0.10403629,
-0.05693116,
-0.27404731
],
[
0.26206933,
0.29375516,
0.19314415
],
[
0.38856609,
0.18566318,
-0.63485006
],
[
0.01553777,
0.29512782,
-0.20991897
],
[
-0.41752645,
-0.04656914,
0.12987444
],
[
0.18027684,
0.15683889,
-0.08710983
],
[
0.42252301,
-0.57572215,
0.09307924
],
[
-0.48770685,
0.03067297,
0.3192692
],
[
-0.12222617,
0.20493155,
0.19084942
],
[
0.1134606,
-0.0870918,
0.32456701
],
[
0.15899663,
0.11609153,
-0.1470066
],
[
0.05770987,
0.02415836,
0.10352996
],
[
0.32892029,
-0.06464926,
0.00698036
],
[
0.28354429,
0.29584133,
-0.09267935
]
] |
[
[
0.005418157728244389,
0.0009714249289337777,
-0.00271680027251088
],
[
0,
0.006366687590851657,
-0.0005531374996331491
],
[
0,
0,
0.004910750336670998
]
] | true
| null | null | null | null | null | 1.185744
| 0.443765
| null |
CO_1234486046294645973366784
|
12344860462946459733667844021085356612128109941044678339282235054505019129291130264150223155667851310822326732903084502860087433108304932395797568642300315
|
12527790777837073355301855730889155195226237051970304012730418470617078041519430612057995084351173607126719566359986765534520204608951500872379165783380754
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
1.061723857476,
1.564777166259,
7.272463000557
],
[
2.578316549898,
0.746432705757,
0.38627766587400003
],
[
4.951959600836999,
6.817254910728,
7.830588685346999
],
[
6.28875748572,
3.184863158898,
9.332942953134
],
[
9.978987054875999,
5.037523794509999,
5.989133741324999
],
[
8.83820652921,
3.196788482058,
8.444084879223
],
[
3.145016130822,
9.487745984292,
7.828542875598
],
[
8.004688123031999,
6.713915817276,
5.073351166245
],
[
10.076795265689999,
6.437597855298,
8.538377175794999
],
[
7.526071446275999,
2.6711490224279997,
6.148357366412999
],
[
1.6230981647819998,
10.245816160581,
4.4224649720819995
],
[
2.255160853164,
5.627611401459,
6.665073394575
],
[
0.736100852502,
9.496967548838999,
9.506826501348
],
[
9.26392000512,
5.198669863935001,
10.207182225722999
],
[
6.155183585876999,
8.216475694083,
2.604747589419
],
[
3.928838836866,
0.09015955527,
2.680175258406
],
[
0.17524056774599997,
3.4759952507669998,
3.2877704734079995
],
[
5.034861157700999,
4.153548934823999,
6.397853631732
],
[
2.7316905983669995,
7.484939361825,
4.673513585502
],
[
3.6164981745839997,
2.391654401091,
8.301741754677
],
[
4.220012050538999,
1.2843161825279998,
5.583981167415
],
[
7.617875873706,
0.9827185915409999,
3.8795749156739996
],
[
1.727578388295,
8.470320590175,
1.884273022437
],
[
8.348733696198,
2.271013308606,
1.389259026336
],
[
1.4313163513769998,
4.031674188218999,
8.699348477553
],
[
3.20708949396,
2.840817585732,
1.913161089747
],
[
8.009838628983,
9.75532556292,
0.923770485507
],
[
7.760702179448999,
9.685572702884999,
5.949142786935
],
[
2.232770030886,
3.04445275914,
5.175651934145999
],
[
9.72109166109,
7.899734998772999,
0.740120508843
],
[
6.275146168596,
6.653261156375999,
10.075510209314999
],
[
5.693200678838999,
8.976622521473999,
9.674264206784999
],
[
5.502323545122,
2.706297884397,
3.366117790479
],
[
9.324955042707,
8.962949521644,
3.7465047579299995
],
[
7.870003934480999,
8.287462208237999,
8.282352824091
],
[
0.502600968939,
6.489688900515,
3.584042790777
],
[
5.465355043326,
5.960389600329,
4.5776792212799995
],
[
0.562021975719,
8.384941444619999,
6.333744739296
],
[
5.637161940437999,
4.426093971285,
1.772493678714
],
[
9.811282057712999,
1.1593058983679998,
5.119901048372999
],
[
0.214049270271,
0.67892098404,
2.407023675336
],
[
5.772277907931,
0.342277335594,
7.551248270774999
],
[
7.831092427445999,
6.1533845069519995,
2.501100082437
],
[
0.3915001349819999,
2.032928343897,
0.10734846934199999
],
[
5.875288026951,
1.228051274205,
0.6570133429589999
],
[
3.8703225097739997,
6.661989259274999,
1.9250452911029998
],
[
7.440620337563999,
4.3479933850379995,
4.1126018984909996
],
[
2.9293631101949997,
7.102907522214,
9.373016151132
],
[
8.809832484449998,
0.47449421590499996,
8.358335637431999
],
[
5.066905323467999,
8.902294860744,
5.031406926164999
],
[
3.0087795941699995,
4.891356342191999,
3.757515120951
],
[
1.3688728920029998,
5.252899242959999,
1.097006365308
],
[
7.241302953576,
5.467400853075,
7.516099408806
],
[
3.7197036221729998,
4.382288969574,
10.055216599041
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_72200_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_4965688001951825687344756
|
4965688001951825687344756246763444890253900221660895841481487118015732350691172571098698592924625096353251648404911440785598106970448821969496737556089089
| 2025-04-16T21:13:40
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.787424
|
[
[
0.03724591,
0.11197547,
0.22295392
],
[
-0.11969357,
0.15145785,
0.04690349
],
[
-0.57661159,
0.25727939,
-0.0786114
],
[
0.08177065,
-0.1943974,
-0.12178664
],
[
0.19788675,
-0.39858407,
0.18347117
],
[
0.34778347,
-0.11231694,
0.21042474
],
[
-0.19843576,
-0.31446008,
0.2683968
],
[
0.0269481,
-0.00982744,
0.0673373
],
[
0.63208686,
-0.14692028,
0.01727664
],
[
-0.28848326,
-0.17056398,
0.0343974
],
[
0.06472228,
-0.01193488,
0.07104933
],
[
0.04300417,
0.07344508,
-0.35689864
],
[
0.38842644,
0.14199454,
0.30767625
],
[
-0.23378387,
-0.15194206,
-0.3180379
],
[
0.06849833,
0.79769636,
0.26504407
],
[
0.15194415,
0.16109465,
0.22078871
],
[
-0.18596643,
-0.12669569,
0.04680726
],
[
-0.49416905,
-0.09808135,
-0.19820145
],
[
0.24869997,
-0.1824146,
0.17181048
],
[
-0.05780756,
-0.14230709,
0.56675835
],
[
-0.04818843,
-0.21640292,
-0.0932509
],
[
0.01317748,
0.01277374,
-0.01275633
],
[
0.93244841,
-0.3021303,
0.19221588
],
[
0.02703266,
-0.35648818,
-0.12419033
],
[
-0.22288137,
-0.41902195,
0.03993716
],
[
0.26011111,
0.14263889,
-0.63199972
],
[
0.14550272,
0.07365851,
-0.20042931
],
[
-0.4849811,
0.23741011,
-0.14875275
],
[
-0.01234945,
0.28774429,
-0.03993802
],
[
0.16510768,
0.14633048,
-0.08501592
],
[
0.21326795,
-0.20138929,
0.07993511
],
[
-0.25512972,
0.30889895,
-0.4553063
],
[
0.42204024,
0.29257151,
-0.0730432
],
[
0.06072312,
-0.08067843,
-0.25090163
],
[
-0.15020608,
0.00660983,
0.12771568
],
[
0.03929095,
-0.0553332,
0.49051671
],
[
-0.07480836,
0.14350482,
0.14392032
],
[
-0.18695435,
-0.06403838,
-0.10224802
],
[
-0.25624674,
0.18253585,
-0.13318161
],
[
0.36228896,
-0.11850156,
-0.13539971
],
[
-0.08791174,
0.1162248,
-0.46994357
],
[
-0.13294901,
0.30199234,
0.3730546
],
[
-0.3679249,
-0.19495279,
-0.17313511
],
[
-0.24799068,
0.0082005,
0.14372128
],
[
-0.05298645,
0.47691365,
-0.06086882
],
[
0.28432067,
-0.27771207,
-0.22818497
],
[
-0.20259044,
0.285528,
0.46074132
],
[
0.02745245,
-0.11530858,
0.0450015
],
[
-0.58744887,
-0.03603526,
0.30918152
],
[
0.17568907,
0.14905584,
0.02377056
],
[
0.27646888,
-0.29208824,
-0.3899371
],
[
-0.1938067,
-0.00648239,
0.14985233
],
[
0.04124841,
-0.18867111,
-0.16290536
],
[
-0.01488234,
0.11814506,
-0.23573518
]
] |
[
[
0.00046078570265953046,
0.00127351980643756,
0.0001602783654849347
],
[
0,
-0.0021962898873427376,
0.001137083194417313
],
[
0,
0,
-0.00188217896257546
]
] | true
| null | null | null | null | null | 0.998844
| 0.39542
| null |
CO_3830911411141673439884440
|
3830911411141673439884440632404899652304205000546139979022414536317054195427862328797570144778133264988828073330914546380850210284372795606977120957817222
|
2432262994981380341094897086145472366879107264504630137656355502427578247295987265271519292774564905256239887363310157670679904683431295816237871734614690
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
5.740270060635,
7.153065000675,
5.040728139644999
],
[
2.9695670220149997,
5.026889693925,
6.2672877392399995
],
[
0.484292538675,
7.538482693664999,
1.232269019685
],
[
5.803222253894999,
6.137615984445,
9.82690953156
],
[
5.09078638233,
10.142721116055,
4.958344815929999
],
[
7.135331839019999,
1.453620477375,
6.315425154719999
],
[
3.1864613116049996,
8.622274954095,
3.800446829685
],
[
2.840054451795,
9.836237747655,
1.510629779835
],
[
9.23981559435,
4.34253398139,
3.302050537665
],
[
1.3107257905499998,
10.390009047164998,
9.8787824784
],
[
1.07364689685,
6.229115278155,
3.870488042685
],
[
0.031189564395,
0.64319058144,
7.308132001334999
],
[
6.939025421129999,
10.234655514269999,
2.84242099581
],
[
0.16230459267,
9.381097210815,
4.288602247379999
],
[
5.601365600489999,
3.7066022165699994,
6.68972115207
],
[
5.526654973289999,
3.3025493159999995,
0.787273846425
],
[
6.909788520855,
2.9456044373249997,
3.8704562057699996
],
[
3.424898580345,
0.06829018267499999,
8.105572435949998
],
[
10.299348125549999,
4.4621558833499995,
7.517300532885
],
[
6.056813894175,
0.17700263509499997,
10.540321735185
],
[
3.702431580705,
4.52237010192,
9.70544108853
],
[
7.61670599382,
3.5008190103149994,
8.993005216964999
],
[
2.693456070525,
6.59546265906,
1.39558178133
],
[
5.467873415894999,
8.200945220985,
2.079321980175
],
[
10.270281022155,
2.53791151614,
9.97949325285
],
[
0.38832546455999994,
1.179759334545,
2.4674351986349996
],
[
4.874242298805,
4.844793152429999,
3.8268184076099994
],
[
4.388474649735,
1.7285216260949998,
5.935324226534999
],
[
8.643213031859998,
10.447697537144998,
9.152805305654999
],
[
8.164269094905,
9.177351567119999,
5.964412554539999
],
[
2.07519379353,
0.879006610845,
4.634542165769999
],
[
1.9543408641899997,
6.42220616763,
9.325085465025
],
[
1.483801872795,
8.532505466099998,
6.436002164129999
],
[
10.089213874244999,
6.751283133375,
6.122663246699999
],
[
9.498978694755,
5.91956495361,
9.56856357864
],
[
0.8456945854499999,
4.542162050745,
0.41733950642999995
],
[
0.8204054626349999,
3.291459457275,
5.1222306420449994
],
[
2.6786837419649996,
3.59791098876,
3.0239763097499996
],
[
7.998929383005,
5.146140165209999,
1.18367527509
],
[
1.8316732306949999,
2.8261311076349998,
8.338077426195
],
[
2.868983595225,
1.9318746145049999,
0.75812184459
],
[
4.242926886659999,
8.361286537229999,
9.946372248945
],
[
8.28721264833,
4.725765539549999,
5.8658348533949995
],
[
7.58958094224,
6.88761941571,
7.546643556209999
],
[
5.13767154582,
1.8265262627699999,
8.868851860769999
],
[
5.948058992534999,
9.83036914299,
7.914328087545
],
[
10.358861931989999,
8.182543484115,
8.30277028746
],
[
7.532157759884999,
8.208097914555,
10.343123883675
],
[
9.558142295129999,
1.4248292939099998,
4.466963257514999
],
[
9.213316668765,
9.634699463399999,
1.39341687111
],
[
3.8405295056699997,
7.82182062486,
7.4990049190649986
],
[
4.796432878545,
1.300145322465,
2.70153203463
],
[
8.150791467554999,
2.1239679473099997,
1.4551910985149998
],
[
8.389589554665,
7.141189831379999,
3.7635372328949996
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_31800_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1051956497129153473540363
|
10519564971291534735403635632864029975628017035815556429036094296692704718499337831136622905331881814454259095311774375002922871332558323632024974977145232
| 2025-04-16T17:41:26
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.96515
|
[
[
-0.05700536,
0.13154036,
0.06240902
],
[
0.05672657,
0.18480332,
0.3478988
],
[
0.0352813,
-0.05898451,
-0.24275148
],
[
-0.13240424,
0.00795352,
0.26607797
],
[
-0.08918589,
-0.16087787,
0.14261653
],
[
-0.13914231,
0.34812644,
0.11399125
],
[
0.17939651,
0.03391185,
0.16515256
],
[
-0.32995011,
0.54401777,
0.2131911
],
[
-0.58968209,
-0.40570135,
0.46320267
],
[
0.22261825,
0.52388095,
-0.31542719
],
[
-0.06241996,
0.00369429,
-0.34790223
],
[
0.35822414,
-0.66808051,
-0.17569125
],
[
0.00864065,
0.02411021,
0.00667388
],
[
0.1379019,
-0.2956864,
0.18120786
],
[
-0.00415713,
0.12095363,
0.06572478
],
[
0.12172758,
0.1548557,
0.07728353
],
[
0.39084845,
0.16900277,
0.17409406
],
[
0.0474464,
0.05771227,
0.05450689
],
[
-0.29030187,
-0.8566284,
-0.11157742
],
[
-0.00986122,
0.34158649,
-0.02943458
],
[
0.18197927,
0.02917776,
-0.02213548
],
[
-0.09450735,
0.3248212,
0.22001443
],
[
0.77975132,
-0.10715826,
0.25252472
],
[
0.09666516,
-0.11723577,
-0.16061446
],
[
0.18182155,
-0.17704477,
-0.38513482
],
[
-0.10712218,
-0.14670333,
-0.03963571
],
[
-0.15113171,
-0.08790878,
-0.13745557
],
[
-0.10073161,
-0.32334117,
0.07920912
],
[
-0.19023396,
-0.2262868,
-0.33762724
],
[
-0.56240738,
0.16185762,
0.05801091
],
[
0.1504931,
0.17860361,
0.4393854
],
[
-0.07247908,
0.49751494,
-0.38614887
],
[
0.30492028,
0.11040591,
-0.79992082
],
[
-0.17955649,
-0.35666639,
0.06291232
],
[
0.13999631,
0.28638886,
-0.34705414
],
[
0.01840679,
-0.0255882,
0.07612706
],
[
0.01503629,
0.02331942,
-0.19776122
],
[
-0.03115029,
-0.08619807,
0.06965889
],
[
0.20626036,
-0.28476005,
-0.12700026
],
[
0.31672908,
0.25096269,
-0.1303631
],
[
0.05498438,
0.02365752,
-0.30327671
],
[
-0.10419143,
0.40238378,
0.36128272
],
[
-0.11819589,
-0.06066676,
0.31741639
],
[
-0.58820436,
-0.18538762,
-0.02493521
],
[
-0.00962618,
-0.25466366,
0.10445093
],
[
0.16212799,
-0.09564927,
0.20270678
],
[
0.09139931,
-0.36043842,
-0.07265213
],
[
-0.09139548,
0.29529338,
-0.54319585
],
[
0.35394795,
-0.37986162,
0.12147576
],
[
0.11775838,
0.26150122,
0.20186652
],
[
0.27990944,
-0.08379651,
0.03576256
],
[
-0.10309925,
0.26079271,
0.04601613
],
[
-0.34906089,
0.0960788,
0.15291126
],
[
-0.45379502,
-0.04359452,
0.10193293
]
] |
[
[
-0.0012328445468226372,
-0.0011701338826576393,
0.00016950127499950598
],
[
0,
-0.0014506470758757436,
-0.002057248668598223
],
[
0,
0,
0.000890600731202481
]
] | true
| null | null | null | null | null | 0.911338
| 0.398023
| null |
CO_1165546648032656275317882
|
11655466480326562753178828442869159309556300477425603588277818587328988730032643502715249257913259439379308058493381670923587281207847758582609523900398604
|
11209082997284008737647986374943548105024030286197691464588504263412678733546549256930681048206881211064289682741395767316634698873569934310410876449036452
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
4.8284926519499995,
1.3408859613599997,
2.71416067758
],
[
7.705584048195,
9.83764918422,
9.666801686024998
],
[
8.808382946879998,
8.646937950915,
7.849338331724999
],
[
0.13582689169499998,
7.709935093244999,
3.6979213510799998
],
[
7.737569535464999,
2.6354492113949997,
4.046652305685
],
[
7.15494337866,
0.09685850773499999,
6.305216117309999
],
[
4.064958531809999,
2.45940168375,
7.972886786535
],
[
9.346352524244999,
1.8259531982999997,
7.009289492535
],
[
5.50721323053,
9.505176280874998,
4.398460828739999
],
[
3.41667404397,
6.71211311562,
4.3154301544199996
],
[
6.77294284788,
1.9757671079849999,
9.368744487795
],
[
10.562151246569998,
10.38174206157,
6.71608211769
],
[
3.9332704390649997,
1.0878249363299999,
5.5843116263549994
],
[
8.256744720675,
1.9656748059299998,
1.298001636855
],
[
2.1249336670649996,
9.68555362896,
4.23908523225
],
[
8.60110340562,
5.28985199952,
1.4932680488549999
],
[
2.4819103826549997,
3.12513280101,
2.609470288755
],
[
6.14598909309,
7.45261853391,
0.03881981169
],
[
1.047445115805,
6.459359847434999,
9.545842633634999
],
[
10.24306045983,
0.6751230071850001,
9.991814138955
],
[
5.644048291199999,
5.31852644763,
8.887179311505
],
[
3.044680916805,
1.35718646184,
10.422599435819999
],
[
3.097169377335,
8.113616563139999,
9.483049624949999
],
[
5.007023458965,
10.126272043304999,
8.29657270134
],
[
8.826805908359999,
3.9129054257699996,
9.765803879369999
],
[
3.35955861846,
4.689736764075,
10.44182893248
],
[
0.533618532315,
0.9962831933999999,
2.486558572245
],
[
1.6884707870249998,
5.14626751287,
4.943689222724999
],
[
2.2070729077649998,
9.926781933914999,
1.45590212295
],
[
0.685268370765,
8.894066697449999,
9.480672468629999
],
[
3.460046534505,
5.13457275276,
6.819668826795
],
[
7.067413087019999,
7.34963672619,
2.896257219075
],
[
7.2078563313899995,
10.215160709985,
2.959909824465
],
[
4.81361420034,
4.116088617299999,
4.497006692969999
],
[
2.15722691118,
0.028409140484999998,
8.259164326215
],
[
5.456995803269999,
0.03835287027,
0.40445616815999996
],
[
8.872555555215,
4.956784807095,
6.84657101997
],
[
8.695372510934998,
6.6319477636499995,
9.428831358704999
],
[
6.320869267184999,
3.66353748288,
6.791949486135
],
[
0.29046940015499995,
6.865896027374999,
6.856238829824999
],
[
4.712871588975,
5.651307107819999,
2.279109234105
],
[
5.994137620845,
6.58788547329,
5.90080239837
],
[
3.26655237744,
8.418497473484999,
6.431343362234999
],
[
10.376786115135,
4.422030758145,
3.623221336185
],
[
4.3889309788499995,
8.651352669795,
1.9932243497099997
],
[
9.365709368565,
0.29606208488999997,
4.194778858875
],
[
8.354813031179999,
8.512575557309999,
5.16725865216
],
[
0.34439052185999997,
3.2501882031299996,
1.1395705355099999
],
[
7.259803564364999,
5.30462432808,
4.083943945454999
],
[
1.1033507385449999,
1.93863465279,
5.0550653637
],
[
1.37597024169,
6.357184574894999,
1.7020863743399999
],
[
9.58049180946,
8.272822362749999,
1.10915566938
],
[
6.324413777055,
3.7656490815899994,
0.88228581309
],
[
1.4661217726649998,
3.4462929872249997,
7.991023215779999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_22100_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1013173941706821459048360
|
10131739417068214590483608085010719063914626004044230310187572668910784980946919951785293175319813047933839265813812723064077853810559038833664943631949587
| 2025-04-16T18:08:07
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.370675
|
[
[
0.04544914,
0.04991931,
-0.26830105
],
[
-0.12771266,
-0.00907083,
0.36134945
],
[
0.3448434,
0.02500628,
0.63272566
],
[
0.25749386,
0.33030827,
-0.02980712
],
[
0.4251179,
0.16003562,
-0.04161618
],
[
0.28276135,
-0.11464618,
0.43902672
],
[
0.3561452,
-0.30486397,
-0.51179341
],
[
-0.03326047,
0.07357368,
-0.56724279
],
[
-0.36250925,
-0.2753232,
0.18138192
],
[
0.02306294,
0.26238786,
-0.04608228
],
[
0.23290657,
0.41884855,
0.741183
],
[
-0.20926229,
-0.22181737,
0.22240988
],
[
0.05173017,
0.24716951,
0.1028463
],
[
-0.28539473,
0.39771028,
-0.47939615
],
[
-0.27686725,
-0.253136,
-0.34150411
],
[
-0.05671819,
-0.01336467,
0.30012104
],
[
-0.30849692,
0.22396433,
0.49115178
],
[
-0.03575984,
0.24461753,
-0.02854195
],
[
-0.16515238,
0.3334139,
0.14865422
],
[
0.39697166,
0.38311726,
-0.26076436
],
[
0.12448858,
-0.19968369,
0.06467763
],
[
-0.13868392,
-0.31993219,
0.14769243
],
[
-0.01126865,
-0.08208211,
0.13830579
],
[
-0.44346639,
0.35147773,
-0.32616697
],
[
-0.00759501,
-0.37150455,
0.23030871
],
[
0.2146531,
0.3869965,
0.18755297
],
[
0.35487579,
-0.27418014,
-0.45900859
],
[
0.18187272,
0.03803635,
0.27242956
],
[
-0.12568166,
-0.07874098,
0.08143567
],
[
-0.0925435,
0.31468029,
0.63189146
],
[
0.44007069,
0.09678966,
-0.36909185
],
[
0.12911516,
-0.31915751,
0.0827788
],
[
0.42478905,
0.20709052,
-0.08484246
],
[
-0.34460595,
0.06212033,
-0.81114616
],
[
0.15475488,
-0.56386415,
-0.12011908
],
[
-0.64064831,
-0.00577348,
0.19315037
],
[
-0.84252861,
-0.06143846,
-0.47996488
],
[
-0.24063378,
0.15158868,
-0.42526374
],
[
0.34263026,
0.26263868,
0.00661242
],
[
0.45931323,
-0.54159803,
-0.23661569
],
[
0.24746299,
-0.60880591,
-0.18301859
],
[
0.29793131,
0.01009171,
0.10201703
],
[
-0.33858776,
-0.46046674,
-0.34199735
],
[
-0.18959537,
0.37587424,
0.64841329
],
[
-0.04761269,
-0.36815505,
-0.52853661
],
[
-0.08187531,
-0.23902817,
-0.10210546
],
[
0.28339071,
0.39718985,
0.17303775
],
[
0.19076516,
-0.26176986,
0.02623138
],
[
0.20617593,
-0.65693299,
0.39014557
],
[
0.23696046,
0.67264003,
0.03738819
],
[
-0.79117023,
-0.40594768,
-0.0507362
],
[
-0.10645279,
0.44694642,
-0.73735339
],
[
-0.13877843,
-0.42933694,
0.40586734
],
[
-0.26286984,
0.51638752,
0.3902301
]
] |
[
[
0.016883228614641387,
-0.00009530362509206827,
0.0027824063103442835
],
[
0,
0.02118127174584222,
-0.00033154274822382935
],
[
0,
0,
0.013883079125754275
]
] | true
| null | null | null | null | null | 0.971594
| 0.53581
| null |
CO_1557506782936238825565240
|
1557506782936238825565240227000402212657426628661673912671733707155772665894839265581641712622735445296916833762732734326329907805251632918621106049462364
|
13180764604980070656060383877214028018698606687811924223359286162550237252296769358710772123123062611031762614352291089008072998208758021254502283857556314
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
1.32423272939,
1.93575301165,
9.170848877697999
],
[
0.8196019442839999,
0.443508533878,
1.841469110316
],
[
9.242194564905999,
8.292427436698,
4.684884575002
],
[
0.496610846978,
4.0362720789,
1.0857189754099998
],
[
7.841097478011999,
3.902603134878,
3.0997854918
],
[
1.202176814588,
5.605579427496,
7.875936565671999
],
[
7.4591479246659995,
5.701888164694,
1.2700882213599998
],
[
1.7890119655060002,
6.812917588403999,
5.555077638888
],
[
9.768562558552,
9.840315198066,
8.963184093646
],
[
4.79925802432,
7.741215501054,
0.8245548516179999
],
[
2.263706941956,
7.795876143715999,
2.447192803632
],
[
0.12490458094399999,
1.0158621381019999,
5.8700388724
],
[
3.168778796166,
3.630749068804,
9.233291242503999
],
[
2.9978191249819997,
2.069689948654,
2.0953577209299996
],
[
2.350516816792,
9.799550487804,
4.677857203474
],
[
5.267044737234,
5.611763117413999,
8.925168792866
],
[
5.63807605798,
4.026167750912,
4.646174477602
],
[
7.481957105134,
7.874963850404,
9.793188135898
],
[
7.651179784768,
1.4450876386059999,
8.067670655794
],
[
6.1668956911279995,
3.0603011924519996,
0.014054743056
],
[
5.820936602698,
0.6421111848719999,
5.4182821100759995
],
[
4.46550750507,
1.231100205312,
9.835352365066
],
[
7.95963970705,
2.757121724482,
5.565896614828
],
[
7.764798883469999,
6.0627754547879995,
5.056987867676
],
[
6.062844934449999,
2.270863347142,
2.6352742486659997
],
[
3.671315265746,
2.0325778834799997,
4.468902082842
],
[
7.872948940205999,
9.158888450168,
6.940829646146
],
[
2.3804724767799996,
9.325004396344,
9.918162196504
],
[
8.774288744,
2.14786449407,
0.8865803384519999
],
[
1.847950570214,
2.804665664622,
5.966039913952001
],
[
2.2899901055239997,
4.758453611394,
3.8919826722579995
],
[
9.832245631608,
4.893591553984,
5.581628795438
],
[
3.4515709461719997,
4.889968685894,
6.615257875679999
],
[
0.569078134444,
7.192693420895999,
0.45374189552399996
],
[
3.295539476652,
7.703269679936,
8.271375099112
],
[
1.176399859986,
8.540698120356,
7.080305104778
],
[
4.961433481094,
4.294657016212,
2.02736690883
],
[
4.391541442037999,
7.763290182238,
5.323412594448
],
[
2.952796304006,
0.38735904131599996,
7.2543814350860005
],
[
2.614837302372,
5.874525273432,
0.979335687222
],
[
5.985653029968,
7.345588379960001,
7.051808517692
],
[
4.77101950455,
2.51819109253,
7.18920951213
],
[
4.6469089768859995,
0.123098109732,
2.8670186984340003
],
[
5.734414572176,
6.323373815618,
2.877162729086
],
[
7.012016522698,
0.38868908056,
1.148210968546
],
[
0.47538977306999997,
2.81993133893,
3.573805522962
],
[
8.15060952089,
0.753834481368,
3.6468981273859997
],
[
9.183017744214,
3.8135699108580003,
8.52321902253
],
[
9.815520884398,
6.167570636416,
2.83333098803
],
[
8.656629899236,
6.44825854523,
7.9131379618399995
],
[
7.183115153206,
4.672229350852,
7.246192760635999
],
[
9.021199611416,
8.297826999002,
2.311618131738
],
[
6.706345712561999,
8.650882938621999,
3.2130373408599997
],
[
5.605132772526,
9.333173219462,
8.248575844309999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_22700_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_4612636499757404663175112
|
4612636499757404663175112034843395127165057341968054390785146224331249482171444953785274772574402038940457910081689558884056131196162903504945822138429096
| 2025-04-16T21:13:01
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -97.979882
|
[
[
0.33449744,
0.31030438,
-0.05978047
],
[
-0.15044559,
0.02661793,
0.04930075
],
[
0.04280889,
-0.08178892,
-0.06491931
],
[
-0.41086687,
-0.29623093,
0.20288483
],
[
0.04319457,
0.22542383,
0.08316653
],
[
0.1738271,
-0.10893752,
0.00700492
],
[
-0.00405011,
0.26866796,
0.18200914
],
[
-0.0886856,
0.09545717,
0.23894413
],
[
-0.25957792,
-0.29345668,
0.14954545
],
[
0.2870302,
0.05348787,
-0.44902431
],
[
-0.12738058,
0.02329029,
-0.18592045
],
[
0.14480299,
-0.29414428,
0.00612865
],
[
0.44196527,
0.1568873,
0.24489421
],
[
0.10741412,
0.33924635,
-0.01931315
],
[
-0.13937076,
-0.02007311,
0.18366596
],
[
-0.20507327,
0.0805735,
-0.24079192
],
[
-0.19648453,
-0.11578209,
0.16023193
],
[
-0.029163,
0.08591402,
0.24215819
],
[
-0.10720363,
-0.05230774,
0.09666981
],
[
-0.20498904,
-0.04495254,
0.02037548
],
[
0.24700599,
0.4110517,
0.47641001
],
[
-0.06686386,
0.10657834,
0.07571479
],
[
-0.00706638,
0.38381908,
0.20104762
],
[
-0.0797418,
-0.11605986,
-0.07627266
],
[
0.00450385,
-0.03173802,
-0.1624095
],
[
0.33012648,
-0.08937427,
0.20906771
],
[
-0.1650299,
-0.05551885,
0.07579913
],
[
-0.27037735,
-0.01104459,
0.12958064
],
[
-0.23487389,
-0.29097645,
-0.05452508
],
[
0.06075769,
-0.14038482,
0.08533635
],
[
-0.32826584,
0.17696868,
-0.05396204
],
[
0.17694496,
0.30077935,
-0.31010475
],
[
-0.12092237,
-0.3340965,
-0.17554763
],
[
0.27998064,
0.37315922,
-0.21896691
],
[
-0.04166428,
0.26380682,
0.07708249
],
[
0.18522868,
0.02095057,
-0.27106077
],
[
0.02655888,
-0.07760813,
-0.39294746
],
[
-0.55413266,
-0.53057847,
-0.38676438
],
[
0.08435896,
-0.5893267,
0.06442438
],
[
0.07510593,
-0.31668237,
-0.26280649
],
[
-0.01750681,
0.19512951,
-0.06932376
],
[
0.12038638,
0.33189913,
0.08539292
],
[
-0.05919247,
-0.11453233,
0.03338508
],
[
0.24858558,
-0.00962787,
0.14129071
],
[
0.03238533,
-0.25077977,
-0.1442827
],
[
0.21468018,
-0.0958217,
0.10703569
],
[
0.2974983,
0.050986,
0.11977876
],
[
-0.0556439,
-0.03458074,
-0.10073944
],
[
-0.22404688,
0.1151389,
-0.20698983
],
[
-0.12744748,
-0.15242798,
-0.11281123
],
[
0.04008716,
-0.11416091,
0.26386907
],
[
0.27776352,
0.15321337,
0.26693202
],
[
-0.00143233,
0.11364291,
-0.25986307
]
] |
[
[
0.0027244060007694253,
0.00021566468110579987,
0.00038772277783570563
],
[
0,
0.0023740612930057306,
0.0011581304994161604
],
[
0,
0,
0.0016024436548812235
]
] | true
| null | null | null | null | null | 0.859164
| 0.327793
| null |
CO_3473889678105223185987800
|
347388967810522318598780081167712397196891529457097018378347325144732696123733792623183985969268192328614385323161517441302410352949670911434300540281723
|
11937202515933415895697920142978870224759955089260660816572931501356866149058294118126083574235790123314924480076751006002249408866941452806690436553526540
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
9.869500251726,
9.915885646638,
10.071737283797999
],
[
0.061271487959999996,
10.166327713448998,
3.521486246442
],
[
10.064571809451,
10.203327056597999,
6.825037212134999
],
[
10.278374348898,
3.622059898575,
10.002796579392
],
[
10.138210679964,
3.176679919902,
3.5496032799269996
],
[
10.077412092749999,
3.3340941856139996,
6.766726494063
],
[
10.229860900629,
6.559719332727,
9.870538577277
],
[
0.349874588883,
6.374640373374,
3.547228495746
],
[
0.19763139002400001,
6.6125505704159995,
6.693817535570999
],
[
3.0284460969329996,
10.16397349017,
0.447528592932
],
[
3.2594683918049996,
10.139793869418,
3.7529094789029998
],
[
3.306871551366,
0.31758369229199995,
7.167129499611
],
[
3.0391480464239997,
3.2517066513,
10.278343507545
],
[
2.9009171022779996,
3.4852682175689997,
3.565825831605
],
[
3.3817235150969998,
3.508286147358,
6.668383699796999
],
[
3.47304476133,
6.731916886977,
10.278836969193
],
[
3.478894337949,
6.8805002452799995,
3.42739955889
],
[
5.002909515992999,
8.456071885088999,
8.413151002164
],
[
6.812063282972999,
10.176155824604999,
10.175508156191999
],
[
7.029618187034999,
10.218408478214998,
2.974597094595
],
[
6.914055637344,
3.14869653228,
10.278055654916999
],
[
6.772185413543999,
3.3631570205909997,
3.229531718493
],
[
6.668918283249,
3.157733048709,
6.614637501968999
],
[
6.861275801909999,
6.897524672135999,
0.05031252719399999
],
[
6.734096342589,
6.733191662900999,
3.3781253572469994
],
[
6.453470871642,
6.8687908115909995,
6.529186393257
],
[
1.4891027664479999,
1.7203820725949999,
1.704858591585
],
[
1.7661197990939999,
1.5648696903179997,
5.1807099160379995
],
[
1.5882165945389997,
1.8224463901229997,
8.608243120791
],
[
1.616117738553,
5.238825305541,
1.4279443634489999
],
[
3.6662761183259995,
6.501490858263,
6.886545150468
],
[
1.7577206706269999,
4.878916996481999,
8.560798839425999
],
[
1.6270458579659999,
8.547362289969,
1.996905643593
],
[
1.720258707183,
8.297629574277,
5.508070317230999
],
[
1.785333962013,
8.222222466192,
8.527860274421998
],
[
4.652068564715999,
1.6795069994189997,
2.20525954401
],
[
4.9096761058739995,
1.731957860421,
5.296241624375999
],
[
5.219703666681,
2.033833023585,
8.941021319660999
],
[
5.000976791205,
5.337805487769,
1.605569995827
],
[
5.095937317092,
5.134972189539,
5.026842405920999
],
[
5.2194260945040005,
4.8714636695069995,
8.671272565872
],
[
4.980559815518999,
8.34412805415,
1.6519039884839999
],
[
5.164333157595,
8.720166390828,
4.895612448906
],
[
6.482533706619,
10.190188640219999,
6.694763337063
],
[
8.73314031999,
1.8324595493969997,
1.6209084287189999
],
[
8.176412776535999,
1.564108936944,
4.904577002178
],
[
8.143165798001998,
1.5819660803309998,
8.263889134094999
],
[
8.664919247154,
5.132782453476,
1.790967649161
],
[
8.4741757593,
4.995877687508999,
5.256055341417
],
[
8.325355950624,
5.141243264648999,
8.428314667389
],
[
8.732996393676,
8.277418207611,
1.5474340454219997
],
[
8.411393045042999,
8.232646843506,
4.775690987990999
],
[
8.352434658558,
8.212579403153999,
8.362982401283999
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_1_of_20_of_Vacancy_AIMD_NVT_simulation_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_4627442795687089824258040
|
4627442795687089824258040585294520054360061071064542559901014909708597592575475731888814264338057325946097891619833765559913149288603860904611721893887536
| 2025-04-16T20:12:06
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.79804
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.00009034962695169045,
0,
0
],
[
0,
0.000029437116599823,
0
],
[
0,
0,
0.00009034962695169045
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9022739652549238061621214
|
9022739652549238061621214549133173885349502007667080217041895563052077566647866428233098031976748684563027450208464580673789800167396381403636624723485078
|
9022739652549238061621214549133173885349502007667080217041895563052077566647866428233098031976748684563027450208464580673789800167396381403636624723485078
|
[
[
3.426817,
0,
0
],
[
0,
3.460916,
0
],
[
0,
0,
3.426817
]
] |
[
[
0,
0,
0
],
[
1.7134085,
1.730458,
1.7134085
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_2_strain_0.01"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1061860660393935492055980
|
10618606603939354920559803077511132295382066353508654796866042949019338815025837325519876960034828075796368902266249684568638291558928379764119124200145604
| 2025-04-16T17:43:54
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.797287
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0009943797951592229,
0.00024713681054857147,
0
],
[
0,
0.0009843835439394273,
0
],
[
0,
0,
0.001004267444120228
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8673929880085857376413471
|
8673929880085857376413471942679665590956604790279139204631384136525821656828477447939410859846522981431172451428407292676206183153671568075954405999879392
|
8673929880085857376413471942679665590956604790279139204631384136525821656828477447939410859846522981431172451428407292676206183153671568075954405999879392
|
[
[
3.426817,
0,
0
],
[
0,
3.426817,
0
],
[
-0.068536,
0,
3.426132
]
] |
[
[
0,
0,
0
],
[
1.6791405,
1.7134085,
1.713066
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_5_strain_-0.01"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1024198391454213747533460
|
10241983914542137475334601903080673531116086994999687935218096112197189308281207060322090576816384560264652628485938033808070056967651360103845962763350051
| 2025-04-16T17:16:57
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.727304
|
[
[
-0.04837266,
0.07522354,
0.19717143
],
[
0.23224121,
0.4505824,
0.27587614
],
[
-0.0246877,
0.15185274,
-0.22237162
],
[
0.16987047,
0.26707966,
0.10743775
],
[
0.43869476,
-0.25375851,
0.09042504
],
[
-0.48749594,
-0.08648596,
-0.17886761
],
[
-0.0614544,
0.33821725,
-0.82615686
],
[
0.0346035,
-0.25305674,
-0.29992253
],
[
-0.00178489,
-0.14924214,
0.14394009
],
[
0.15171793,
0.0271367,
0.10781627
],
[
0.11887468,
0.24309337,
-0.16171875
],
[
-0.37867888,
0.33474288,
-0.02533204
],
[
-0.60268012,
0.39264887,
-0.19886181
],
[
0.28024971,
0.09516007,
0.37977141
],
[
0.08901641,
0.19056182,
0.63393683
],
[
-0.04603063,
0.39073746,
-0.21994124
],
[
-0.29191317,
-0.20991281,
0.5264005
],
[
-0.13782124,
-0.62067438,
0.19517095
],
[
0.19585765,
-0.19866322,
-0.066157
],
[
0.36611046,
-0.07075324,
0.24789527
],
[
0.18157403,
-0.25743788,
-0.35034315
],
[
0.04094188,
-0.04364376,
-0.67809474
],
[
0.05863765,
0.05814303,
-0.037028
],
[
0.03664276,
-0.14745627,
0.01007406
],
[
-0.30845109,
0.08690531,
-0.37414435
],
[
-0.75602743,
-0.44123303,
0.44555699
],
[
-0.06554776,
0.17520043,
-0.08512498
],
[
0.6091989,
-0.25903822,
0.35852978
],
[
-0.01424041,
-0.12690866,
-0.10277154
],
[
-0.19182025,
-0.08111676,
-0.24796598
],
[
0.12617594,
0.28584905,
-0.71841461
],
[
-0.07963851,
-0.06353472,
-0.1224371
],
[
0.17607141,
0.01170352,
-0.03105969
],
[
-0.07181084,
-0.4255713,
-0.05662522
],
[
-0.14552405,
-0.0390109,
-0.20438654
],
[
1.09961514,
0.29896661,
-0.3417461
],
[
-0.0666271,
0.41831326,
0.04334042
],
[
-0.3076197,
0.2051936,
-0.06113001
],
[
0.1795314,
0.10211027,
-0.14292323
],
[
-0.14885001,
-0.26368474,
0.41678029
],
[
0.4071598,
-0.13920534,
0.73632218
],
[
0.1656154,
-0.29236699,
-0.35292857
],
[
0.41701681,
0.21553063,
0.6786145
],
[
-0.58803832,
-0.10826722,
0.23750705
],
[
0.12227522,
0.06590297,
-0.19749694
],
[
0.03072108,
0.35187623,
0.37749129
],
[
-0.32994606,
0.31713434,
-0.04956588
],
[
-0.33770994,
-0.4445494,
0.15635505
],
[
-0.279579,
0.01228199,
0.29044745
],
[
0.2553464,
-0.26843062,
0.0639543
],
[
-0.06704889,
-0.38925585,
0.34967484
],
[
-0.15200135,
0.2903412,
-0.15164213
],
[
0.24859111,
-0.30556418,
0.27571898
],
[
-0.24095139,
0.08633366,
-0.84105065
]
] |
[
[
0.009685759246849697,
-0.0006942670586745838,
-0.000038283731770703914
],
[
0,
0.006977226558466582,
-0.0028069889683912685
],
[
0,
0,
0.006382436603583725
]
] | true
| null | null | null | null | null | 1.189674
| 0.478645
| null |
CO_1037986637747645091278010
|
10379866377476450912780100818573037248004996574713259622377140126554334213478591942090864881384121826687169341727555484813674423277691658107418677858377674
|
1279503657504191333781509442667450789944579166649819875184505772402646276067806521480100353047161029229952240712335433585751602075169593346051195876693891
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
8.146136848341,
9.059863333221,
3.7135147906709998
],
[
8.605477679472,
4.728740168273999,
7.911074336226
],
[
10.002190032783,
3.693570715731,
10.223517862362
],
[
2.698083804048,
8.845536490773,
7.541091185187
],
[
1.079920255746,
1.1938584941789998,
6.066895072688999
],
[
8.946942859437,
0.42911630519099997,
1.2136586428049998
],
[
5.167992998150999,
3.677810784348,
0.43737150734399993
],
[
7.476098173964999,
2.621401920039,
0.47220167533199997
],
[
8.794195918479,
7.183824952035,
2.2273933550129996
],
[
2.710944648249,
9.377734878140998,
4.956472718825999
],
[
8.84601967197,
5.686580068394999,
4.622029086894
],
[
5.075386695543,
0.8626018020569999,
5.735957074548
],
[
6.690137134112999,
8.149005094169999,
1.441771570044
],
[
0.6018587233439999,
4.385352543972,
5.126480537013
],
[
0.119232670698,
8.935253986649998,
7.9168622301389995
],
[
8.025876132542999,
8.306090385449998,
9.593860799514
],
[
4.8047435425169995,
2.6661630036929997,
2.456667973215
],
[
7.898933123594999,
1.030697456358,
5.504492720283
],
[
6.025834951395,
9.850697306847,
7.998468450177
],
[
4.198063287654,
7.8525580091339995,
9.428222173001998
],
[
2.6600769767009997,
1.096471781856,
3.383769324846
],
[
10.271548129433999,
9.152192063652,
5.503279627064999
],
[
3.532640535777,
1.117875680838,
8.539096807364999
],
[
6.216126099405,
3.020180614329,
7.782486455117999
],
[
1.9953841368449998,
5.966732638596,
9.603884239239
],
[
8.994150690428999,
3.6706041881969997,
2.431408905108
],
[
2.250544930665,
8.771979863868,
0.6583498015889999
],
[
0.266798264352,
9.35819174079,
2.43471921033
],
[
10.274210766243,
7.497111415808999,
0.068005183365
],
[
2.100882125007,
7.035714494478,
3.935336081898
],
[
1.5911259621719998,
3.2518711385159995,
3.3099556866659996
],
[
6.2112120438269995,
6.496607644038,
8.399776135413
],
[
5.951825984645999,
6.251192717765999,
3.225964401996
],
[
1.248807504774,
6.702854052,
6.797393079396
],
[
9.936168976461,
1.465910068992,
3.8242866501959996
],
[
0.17274241815299998,
5.475347641698,
2.308824807384
],
[
3.919771479084,
4.735720594502999,
4.062505260768
],
[
8.984353420625999,
0.842225948175,
8.446017604010999
],
[
3.8038182722549996,
4.738825290705,
7.945267116251999
],
[
3.474771877098,
2.9640801932220002,
5.568313760091
],
[
2.391654401091,
3.308979043821,
10.12747788912
],
[
5.841434501808,
9.009005942123999,
4.9131200569589994
],
[
6.492711353109,
0.643700158914,
2.6755490554559995
],
[
6.784326626174999,
5.388303063081,
5.881404895296
],
[
6.549819258413999,
3.1373571948269996,
4.544226633726
],
[
3.5164796668049996,
5.574862407378,
1.313348176152
],
[
9.358356228005999,
2.774097458742,
6.444660525135
],
[
4.579601665617,
7.2910808973179995,
6.085194275468999
],
[
8.20081856721,
7.788665006169,
6.4318613636399995
],
[
0.8612961847799999,
1.046724679467,
10.110299255499
],
[
4.239832760066999,
9.216825259089,
2.398655388222
],
[
1.4287462386269998,
3.0495210214829997,
7.815353056964999
],
[
7.262079745047,
5.630983389387,
0.32492393430600003
],
[
5.434009948227,
0.423513459396,
0.54918169242
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_89600_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1067549909428014379286287
|
10675499094280143792862877865451297131960328463912383895096570744143634463261234687523219928335124505802035773303066471965215823841888851194231703565839142
| 2025-04-16T16:46:28
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.925276
|
[
[
-0.32988894,
0.02403808,
0.01099757
],
[
-0.30108009,
-0.29575825,
-0.18154876
],
[
0.18737245,
0.06208688,
0.29485726
],
[
0.55681354,
-0.27224956,
-0.30853821
],
[
-0.23448657,
0.09802515,
0.29240648
],
[
0.21977701,
-0.0411534,
0.30144975
],
[
-0.23275847,
0.07539769,
-0.10518437
],
[
0.34902253,
0.10197665,
-0.03717158
],
[
-0.59003877,
0.12819275,
-0.2218027
],
[
-0.11844561,
-0.15451037,
-0.09173408
],
[
0.30004076,
0.03740393,
-0.01076511
],
[
0.80496746,
-0.02103643,
-0.18236225
],
[
0.0899503,
-0.45460844,
-0.2625931
],
[
-0.22081162,
0.08023296,
0.0459704
],
[
0.41584201,
-0.08088977,
0.07408655
],
[
-0.09842562,
-0.23347522,
0.42996383
],
[
0.38963883,
-0.05925737,
-0.14156432
],
[
-0.44017019,
-0.25601016,
-0.03204814
],
[
-0.05606921,
-0.03310965,
-0.16952369
],
[
0.31989774,
0.42088551,
0.29051717
],
[
0.01231767,
0.2979633,
0.12948599
],
[
-0.07428075,
-0.17963248,
-0.32507279
],
[
-0.02615572,
0.13215529,
-0.03670889
],
[
0.00641853,
-0.11678519,
-0.31051863
],
[
0.70475389,
-0.40731455,
0.11942749
],
[
0.06621448,
0.31769567,
-0.29151869
],
[
0.41310832,
0.21300905,
-0.08084846
],
[
-0.18263122,
-0.03256714,
0.03740679
],
[
-0.03063659,
-0.05165285,
0.03013088
],
[
-0.20901705,
0.46532205,
-0.16715442
],
[
0.05016282,
-0.20748409,
-0.03865458
],
[
-0.64735089,
-0.16900552,
0.37490549
],
[
-0.01520707,
0.91202949,
0.2166565
],
[
-0.33284105,
0.10951761,
0.06889285
],
[
0.16016155,
-0.53668143,
-0.19545205
],
[
-0.01952199,
-1.08808954,
0.004163
],
[
-0.30606606,
-0.48460398,
0.56370886
],
[
-0.04265299,
-0.20071085,
-0.17507711
],
[
-0.20758334,
0.18094786,
0.07138734
],
[
0.22719298,
0.34183755,
0.12715327
],
[
0.2554276,
-0.35076372,
0.03397823
],
[
-0.61859823,
0.12384793,
-0.1998082
],
[
0.20861998,
0.71091522,
-0.71884489
],
[
-0.08706629,
-0.06607253,
0.04166699
],
[
0.39836534,
0.24712946,
-0.02873248
],
[
-0.27340572,
0.27146103,
-0.11980794
],
[
-0.09307655,
0.55149247,
0.14931349
],
[
0.21207294,
-0.51771566,
-0.38324085
],
[
-0.13628347,
0.29006937,
0.20898296
],
[
-0.03239315,
-0.02046493,
0.1301361
],
[
-0.45072147,
0.06989815,
0.12708577
],
[
0.37122648,
-0.09554935,
0.01685032
],
[
-0.1193378,
0.03345929,
0.22015375
],
[
-0.19236271,
0.13016201,
0.40454121
]
] |
[
[
0.016159042189164367,
-0.00017169832366087164,
-0.001829446068521736
],
[
0,
0.018294746833444744,
0.001443137691552065
],
[
0,
0,
0.016090630068692113
]
] | true
| null | null | null | null | null | 1.088273
| 0.454664
| null |
CO_5946879449003387506661637
|
5946879449003387506661637756761050487149664279377288165119612281961832967243084828214359598528612778029524970804532793804665453237369735443355108330846780
|
8599142678080250001215477590829738643517196370922700886650741018135684123935115284546939029551963470687462081273467189352856598989636442235150011722172459
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
4.49042092673,
9.333441212443999,
4.788379494384
],
[
1.301929757888,
4.91593422815,
9.358285154442
],
[
7.016413592736,
2.965203386506,
5.065523940435999
],
[
5.627554852019999,
5.802365681612001,
0.601435805604
],
[
2.9381460209899997,
8.965030267522,
2.060488856272
],
[
6.317517672678,
6.910983168483999,
5.4189173527
],
[
7.433370970064,
5.032094297348,
7.31988090502
],
[
4.421923905664,
2.792645683096,
4.233276697668
],
[
4.0115075422299995,
7.491932399464,
6.545212450717999
],
[
1.291051227952,
9.52809344837,
6.547475502566
],
[
0.8784115153339999,
4.724726198326,
2.8883291033359995
],
[
7.70956255218,
8.26817903466,
3.9756163339739996
],
[
6.455782200058,
2.6472545275279997,
7.814069889494
],
[
4.46218240696,
8.210907941839999,
0.218037105022
],
[
3.327837593816,
5.512407200754,
3.7152958917919996
],
[
8.499496680790001,
5.75852401489,
1.6159877557940001
],
[
2.1166482744999997,
6.624320008738,
1.362913049792
],
[
4.309208042568,
3.45040964325,
8.391743650694
],
[
1.024497467522,
0.11410545633599999,
0.43267963227199996
],
[
7.041733966702,
8.075065276964,
0.97127604643
],
[
3.7332712729179995,
9.584759075564,
8.077705504119999
],
[
4.9871409560340005,
0.366088339078,
2.5034316271879997
],
[
8.940891047809998,
1.766877730326,
8.41135676671
],
[
2.566618416944,
2.221949665094,
2.6736667247540002
],
[
8.443277708566,
9.304289531402,
8.609651722058
],
[
1.588731876958,
1.8617968742839999,
8.304219127906
],
[
0.46397525717,
2.6731307387900003,
0.860614796196
],
[
1.614250764244,
7.914795548061999,
8.826080869187999
],
[
8.803897005678,
0.7264793458719999,
5.846475341316
],
[
9.11999969078,
7.317915623152,
6.65540719465
],
[
3.4734669653679995,
1.5298230492479998,
0.24498528821199997
],
[
8.942240938386,
2.9357340841519997,
2.855147601898
],
[
5.903448664156,
2.226604802448,
1.2734629478
],
[
0.014620506018,
7.844829528428,
1.688663482246
],
[
2.498319909198,
4.179558993276,
6.082636712454
],
[
6.301328911432,
7.8204322414,
8.283186641652
],
[
3.672287981014,
4.415303486441999,
0.892783879702
],
[
6.439444553822,
4.846226275832,
3.2840554810900002
],
[
1.760644412078,
7.512409048422,
4.349317658874
],
[
6.949683340218,
0.611063701624,
3.77329155823
],
[
8.248258222998,
0.8278700240619999,
1.35425786904
],
[
5.5257572215240005,
7.305786459299999,
2.994990310172
],
[
6.211402377472,
9.529770885924,
6.820014439594
],
[
9.649851593191999,
3.7316236123619997,
6.61803706216
],
[
8.658724214762,
6.24805786201,
9.121329730024
],
[
7.971520729252,
3.5238198689859996,
0.142611969088
],
[
1.387399667814,
6.002020453202,
6.699695516342
],
[
4.893194527344,
5.091330672036,
6.291323840103999
],
[
3.783574548206,
5.964769428704,
8.488806738508
],
[
8.934667655227999,
5.634602074879999,
4.484296790808
],
[
6.304237131569999,
0.48418391314599996,
9.404002772038
],
[
3.07333359191,
1.517951952712,
6.066854903514
],
[
0.542904153202,
0.052586178468,
3.245524045678
],
[
0.952754753674,
2.332094780696,
4.5519997585939995
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_88300_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_4786326132186219482201564
|
4786326132186219482201564389829574829076951900769487227862772235001449337638958467962157565187296822883073446259756848927158176141848994870940193311841735
| 2025-04-16T16:56:48
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.932966
|
[
[
-0.26839949,
-0.3533252,
0.51744022
],
[
-0.18393778,
-0.38522516,
-1.09177277
],
[
0.36444437,
0.2637666,
0.35510756
],
[
-0.14544289,
-0.26192,
0.14110771
],
[
0.15747413,
-0.39802661,
0.23663613
],
[
-0.05490925,
0.07120875,
0.43025969
],
[
0.21887036,
0.22703334,
0.02537953
],
[
-0.14562562,
0.20498297,
-0.04135617
],
[
0.02410713,
0.40204437,
-0.14994116
],
[
-0.03046276,
0.48857339,
0.21591749
],
[
0.2436294,
0.1193191,
-0.13323114
],
[
-0.17802939,
-0.4436396,
-0.05282401
],
[
-0.12663218,
0.00176383,
-0.2013157
],
[
-0.83514177,
-0.23892646,
0.74309803
],
[
-0.10540307,
-0.20898622,
0.16725993
],
[
0.25555754,
0.4288416,
0.08943881
],
[
-0.13731734,
-0.60575372,
-0.41120681
],
[
0.06048412,
0.07455184,
-0.15864391
],
[
0.41240409,
-0.14658273,
-0.11039586
],
[
0.77656384,
1.18929175,
0.57221385
],
[
-0.11147499,
-0.24813565,
-0.52296314
],
[
0.17665513,
0.09368884,
-0.00572358
],
[
0.04865505,
-0.58386276,
-0.4529839
],
[
-0.5151751,
-0.26875853,
0.72208342
],
[
-0.30973009,
-0.09497673,
0.28282078
],
[
0.10956233,
-0.18770527,
0.01134754
],
[
0.20854939,
0.39408425,
-0.36937805
],
[
-0.12799065,
-0.68292469,
-0.00601869
],
[
0.13604913,
-0.2396836,
0.2342616
],
[
0.08644332,
0.31767511,
-0.16531808
],
[
-0.29476664,
-0.10375441,
0.15402242
],
[
-0.50058407,
0.23862643,
0.42147303
],
[
0.86173757,
0.16041206,
0.21526951
],
[
-0.12490355,
0.7125508,
-0.62273253
],
[
-0.25328465,
0.28754917,
-0.71182977
],
[
-0.12650597,
0.2322118,
0.17129416
],
[
0.29236633,
-0.47465908,
-0.0621099
],
[
0.210767,
0.07075393,
-0.2044782
],
[
-0.04655332,
0.55036132,
0.20482624
],
[
-0.17199592,
0.07734955,
-0.41085659
],
[
-0.03702977,
-0.27975686,
-0.15705245
],
[
-0.07600621,
-0.06719095,
-0.26277474
],
[
-0.15051264,
-0.40116329,
0.17055262
],
[
-0.25815693,
-0.11717402,
-0.44812623
],
[
1.07307847,
0.05784677,
-0.1162875
],
[
-0.04499511,
-0.45141807,
0.15056825
],
[
-0.26229233,
0.12522375,
0.36854913
],
[
-0.67718723,
0.44550482,
-0.10640742
],
[
0.00612817,
-0.52052407,
-0.34804743
],
[
0.13144748,
0.34973431,
-0.46248894
],
[
0.57056603,
0.06694757,
-0.16058422
],
[
0.0077956,
-0.1110788,
0.27045724
],
[
0.20236599,
0.37566497,
0.34083474
],
[
-0.33525527,
-0.15241055,
0.73462926
]
] |
[
[
0.019244666985968294,
0.0000918248887732116,
-0.0021524800107731046
],
[
0,
0.015034555801951696,
-0.0022632137012393986
],
[
0,
0,
0.02192397915060127
]
] | true
| null | null | null | null | null | 1.531305
| 0.55653
| null |
CO_5291982733700944836891179
|
5291982733700944836891179712512699540204337187090625639303742438680916272662446215587496841195632065275794829912548145369451104611091590203828712289140725
|
1443282061127308890118098607476748792377718746634405716513139650349701424079743812109091297856198712962168291946372773612999015458460174449393785132275230
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
4.8889165652980004,
3.082882082602,
1.8976086772119998
],
[
4.650432588316,
8.238868542962,
5.968561033116
],
[
2.76588608756,
5.014803787176,
1.605208482518
],
[
9.524579762605999,
5.33310997013,
5.737650339291999
],
[
9.481661182822,
2.65481788502,
5.309963317018
],
[
9.686020720096,
7.157953589896,
7.416527114861999
],
[
5.39196916951,
1.280936974298,
4.70119244424
],
[
4.763585180716,
9.70238814333,
1.22919447744
],
[
3.3683144597639996,
0.6485231651079999,
6.3507388767799995
],
[
1.780396487418,
5.229922746393999,
4.167052654116
],
[
3.888707202478,
6.7814135245200005,
3.616059083124
],
[
2.344333126874,
6.4553355450879994,
6.594731598391999
],
[
9.825089226422,
5.863567338168,
1.74865420755
],
[
3.339123076058,
7.886249332646,
0.229749390902
],
[
7.98936707672,
0.205292549878,
5.719109195204
],
[
1.969579681378,
3.216342587638,
6.4956833773780005
],
[
9.868047508870001,
3.975149827672,
3.2482337524959997
],
[
7.057466147312,
7.195939113678,
6.450710184731999
],
[
8.031283164238,
6.77640106319,
9.589970050214
],
[
5.125008456774,
8.966211421776,
7.944433586738
],
[
6.735795163584,
5.252056981574,
8.121666278834
],
[
3.5255965632,
9.637384956696,
3.5064995818159996
],
[
4.727823006118,
3.3460611165920002,
7.450621777572
],
[
6.464874110114001,
8.844572384946,
3.457744710424
],
[
5.797601361932,
6.214747326914,
1.7573391653000001
],
[
1.721368551716,
8.289737581212,
5.0695339095000005
],
[
6.9852668528279995,
5.293605819450001,
3.948697927782
],
[
0.482566029588,
1.8254292340599998,
8.070489544937999
],
[
5.522332866754,
1.875166746386,
9.622665194018
],
[
4.60382166078,
4.813382247038,
5.436803402832
],
[
2.631750637236,
8.758268719076,
8.079770042647999
],
[
4.44486211979,
4.466142747694,
9.456817240824
],
[
5.5216082931359995,
7.417440276134,
9.691549316058
],
[
9.253658709136,
1.709914333152,
1.121292562354
],
[
1.493624145346,
5.788181904898,
9.510108141578
],
[
1.8300942970799998,
3.0994877218199997,
0.060139610294
],
[
0.35929918353400003,
9.481532149164,
0.197292463082
],
[
8.017397157504,
7.75829757224,
1.9496687953819998
],
[
9.011998519034,
3.7991082154959996,
8.266610779432
],
[
7.2280684945199996,
0.287427436028,
1.5380812033599998
],
[
7.852154669936,
9.384290399362,
8.98203293338
],
[
9.272636582528,
0.085569166586,
3.4263498288659995
],
[
3.18866983083,
1.364650041342,
8.935302897851999
],
[
1.550319549538,
8.087392954136,
2.5342210431199996
],
[
6.725551876271999,
4.095597784582,
0.6521063305339999
],
[
3.198873415478,
3.189900613414,
3.797837730248
],
[
7.524290070624,
2.402378421642,
2.927088829066
],
[
0.673267850446,
9.446683135838,
6.956512198425999
],
[
4.229991302222,
6.4741943104879995,
8.014201093052
],
[
7.229884891398,
1.665189282156,
7.991858418885999
],
[
1.6224295130279998,
1.319795956688,
2.101432228522
],
[
9.171374937996,
7.46802147007,
4.264403586244
],
[
1.325949869608,
0.9097468428959999,
4.589211080428
],
[
7.216872343272,
3.43844921572,
5.448763830362
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_83300_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_4509469825377151037080427
|
4509469825377151037080427246791337435390907980275925801803924121963781281785011826745879583295428879214399302775735800068646425782495927142684583860623037
| 2025-04-16T19:06:05
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.252221
|
[
[
0.30264382,
0.08126638,
-0.19988594
],
[
-0.20610802,
-0.12619493,
0.10625157
],
[
0.11347262,
-0.08156562,
-0.23371362
],
[
-0.27296449,
-0.09147349,
-0.1802913
],
[
-0.18772895,
0.15542672,
0.09361308
],
[
0.15038509,
0.24614836,
-0.04295055
],
[
-0.10941065,
0.33391385,
0.10316742
],
[
-0.23159945,
0.23598828,
0.21806622
],
[
0.23172958,
-0.33724928,
-0.39591191
],
[
0.21794064,
0.53761227,
0.29852584
],
[
0.00910766,
0.15235537,
-0.21304324
],
[
0.4783271,
-0.21716376,
0.03969768
],
[
0.20737383,
-0.09129312,
0.15024653
],
[
-0.36166988,
-0.28576184,
0.35557446
],
[
0.12064856,
0.06399706,
0.33598571
],
[
-0.30914276,
-0.36180099,
-0.4051301
],
[
-0.34990967,
-0.22152603,
0.29096758
],
[
-0.30513536,
0.48453836,
0.1800543
],
[
-0.12939162,
-0.44247261,
0.0131695
],
[
0.06249484,
0.06810577,
-0.14451384
],
[
0.30117844,
0.04533543,
0.00426621
],
[
-0.04940621,
0.0407998,
-0.26726312
],
[
-0.34966011,
0.00219396,
-0.36348482
],
[
0.18603548,
-0.01729793,
-0.04792408
],
[
-0.09639422,
-0.10241414,
-0.13308255
],
[
-0.09795725,
-0.00188696,
-0.43023488
],
[
-0.09235639,
-0.14250904,
0.17710926
],
[
0.33791166,
-0.12046383,
-0.13106875
],
[
-0.01894523,
-0.00310425,
-0.16768507
],
[
-0.04768366,
0.20843121,
0.39786885
],
[
0.32948384,
-0.12383248,
0.27193763
],
[
-0.17960854,
0.1676676,
0.00357593
],
[
-0.0808873,
-0.0690358,
-0.13799153
],
[
-0.19001491,
0.09872067,
-0.04817422
],
[
0.13889208,
-0.18591979,
-0.00346332
],
[
-0.10684406,
-0.47444015,
-0.04074662
],
[
-0.13545216,
-0.13649517,
-0.01437316
],
[
0.12016291,
0.10395164,
-0.28400675
],
[
-0.35495513,
-0.05875378,
0.2735661
],
[
0.47116604,
0.07917271,
-0.19896575
],
[
0.23223576,
-0.28739357,
-0.24733303
],
[
-0.06330644,
0.27534745,
0.0570168
],
[
0.46711838,
0.47135021,
0.07567517
],
[
-0.16829585,
-0.13850121,
0.21518293
],
[
-0.01814103,
0.0812659,
-0.24740438
],
[
0.11360257,
0.12034345,
0.31926263
],
[
0.11046186,
-0.11654671,
-0.05477939
],
[
-0.14256647,
0.21654803,
0.05807329
],
[
0.09930019,
-0.02987628,
0.02228149
],
[
0.46470327,
-0.01982069,
0.09407219
],
[
-0.28738864,
-0.10421779,
0.0241811
],
[
-0.08808506,
-0.16698987,
0.25890181
],
[
0.04746598,
0.20227215,
-0.17588187
],
[
-0.2828327,
0.0832485,
0.37101252
]
] |
[
[
0.002445257163997184,
-0.0001359140354271733,
0.0007211268127374738
],
[
0,
0.004043854270426763,
0.00013729484449109247
],
[
0,
0,
0.0034402271437763325
]
] | true
| null | null | null | null | null | 0.667905
| 0.357824
| null |
CO_8444333732837190273815927
|
8444333732837190273815927801088909201886006851804065665278173059481457237138982029348437109355731534650419653374334601224262714321537506194010574473347460
|
4507022280340998813935546073821287363034431727400701645091616608441527587498352464763356065706805125322571965748171516282480394405948273308939565258915407
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.207490639252999,
10.234774956207,
0.13016079011099999
],
[
0.02354223279,
0.139721609541,
3.4215294213689997
],
[
10.030214542209,
10.22565619617,
6.781735952522999
],
[
0.311775237477,
3.488126182947,
10.213946762481
],
[
0.022216054611,
3.394615200651,
3.3634243123169996
],
[
0.002888806731,
3.5537565821309998,
6.998715151329
],
[
0.06805658562,
6.7033063918439995,
10.204406503952999
],
[
0.055915372989,
6.361697285565,
3.077483848203
],
[
10.196151301799999,
7.0203040984289995,
7.322683003692
],
[
3.2126923397549993,
10.045470731493,
10.212445816634999
],
[
3.209628765357,
10.163428626266999,
3.6385291810769997
],
[
2.990593476351,
10.153158455718,
6.534367740561
],
[
3.2620899068099996,
3.1114196169539996,
9.903045363338999
],
[
3.5440415559359995,
3.659295692097,
3.177522916884
],
[
3.2697591232559997,
3.395406795378,
6.565753957464
],
[
3.6941155796339995,
7.197528793218,
0.32436878995199997
],
[
3.7489103834639996,
7.0078236309149995,
3.3457624974989995
],
[
3.8788141623,
6.829355001555,
6.619757166566999
],
[
6.847304669000999,
0.38471503732199996,
10.188708255276
],
[
7.1892324692609995,
0.116179376751,
3.5993092605119994
],
[
6.686189440929,
10.085944867079998,
6.768217159458
],
[
6.674942627535,
3.2991817740179994,
0.20365573431
],
[
7.125678721179,
3.355806498126,
3.795532228749
],
[
6.688163287520999,
3.450479171385,
7.073628797765999
],
[
6.930956698788,
7.008409616622,
0.14581791698399998
],
[
6.878474996432999,
6.710451305288999,
3.651533951592
],
[
6.877971254334,
7.014372278201999,
6.901431243516
],
[
1.5717987142919998,
1.7775619410569998,
1.7979789167429998
],
[
1.5051916722629999,
1.810634151924,
5.166492052304999
],
[
1.5931409305679998,
1.4636175284189998,
8.094909361008
],
[
1.798719109215,
5.21002976229,
1.3063574694719997
],
[
1.8878506193849998,
5.200911002252999,
5.041430365889999
],
[
2.181645348063,
5.50754601423,
8.57872794597
],
[
1.7417654106749998,
8.411043509709,
1.8867814524809998
],
[
1.3344025398,
8.394152728716,
5.096153206563
],
[
1.6795789625759998,
8.84458040883,
8.556110953769998
],
[
5.2120858524900004,
1.6723929273269997,
1.9818242219759998
],
[
4.960872751854,
1.622090680584,
5.271424615662
],
[
5.14834705629,
1.543599437199,
8.176196887065
],
[
4.891222696329,
5.101591565142,
1.6367094819059997
],
[
5.133162830163,
5.128125409173,
5.291245325189999
],
[
5.168969640996,
4.984857044037,
8.684061446916
],
[
5.127302973092999,
8.664446346407999,
1.800970527984
],
[
5.383286202992999,
8.775485497658998,
4.817923080699
],
[
5.155265799813,
8.590622427777,
8.770766770649999
],
[
8.609024435066999,
1.764773060013,
1.481269062786
],
[
8.490819809468999,
1.875514078185,
5.548225758837
],
[
8.70250457601,
1.637727246555,
8.561898847683
],
[
8.366673083193,
5.002189884422999,
1.6241570512349996
],
[
8.341187845163999,
5.1740276228879996,
5.4073116169799995
],
[
8.618163756006,
5.133255354221999,
8.734014158325
],
[
8.632350778386,
8.679414683064,
1.595248423023
],
[
8.672331452324999,
8.209783120482,
5.1640658658689995
],
[
8.616035702649,
8.70250457601,
8.476684189344
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_40100_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1068229023409049835076984
|
10682290234090498350769849833956566355158215583445973735513954094566715107905268729907699967554242341973359048787360138842875344221484616955966500153117587
| 2025-04-16T19:02:16
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.210607
|
[
[
-0.93904019,
0.54572425,
0.63046441
],
[
0.22744819,
0.3895755,
0.41297683
],
[
-0.54804447,
-0.56621056,
0.14904815
],
[
0.30298239,
-0.3121139,
-0.17512248
],
[
-0.08032655,
-0.1573824,
0.18669838
],
[
0.75511366,
0.08231603,
-0.23827413
],
[
-0.33078791,
0.26755088,
-0.03050505
],
[
0.39841902,
0.82187697,
-0.11050849
],
[
0.05052028,
0.58343075,
-0.43290093
],
[
0.09261637,
0.0314568,
0.03627759
],
[
-0.19061974,
0.76053494,
0.24472611
],
[
-0.52593393,
-0.4895979,
0.41844009
],
[
-0.39430404,
-0.243547,
-0.03324705
],
[
-0.90158669,
0.7394368,
-0.20237788
],
[
0.30216331,
-0.43270932,
-0.19486077
],
[
-0.11470763,
-0.04320732,
0.10776211
],
[
0.7622969,
-0.22163432,
-0.64572904
],
[
0.05311728,
-0.83951938,
-0.94153881
],
[
0.13679223,
-0.17711739,
0.52534738
],
[
0.17982487,
0.30217613,
0.20835045
],
[
0.46961772,
-0.2950558,
0.2004453
],
[
0.08120456,
-0.19180344,
-0.5524124
],
[
0.34320806,
-0.65089349,
0.54400325
],
[
-0.2698015,
-0.15770608,
0.50073411
],
[
1.16006369,
-0.9724255,
0.07749439
],
[
-0.49744255,
0.13091941,
0.2438195
],
[
0.41780316,
-0.08721676,
-0.46792016
],
[
-0.04020847,
0.39592168,
1.27093581
],
[
-0.62895466,
0.27578527,
-0.37368082
],
[
-0.0593002,
-0.80963713,
0.19453508
],
[
-0.15055928,
0.12716077,
0.48046263
],
[
0.08906425,
0.40483203,
-0.13809932
],
[
-0.01538495,
0.30429556,
0.69571266
],
[
-0.41760587,
0.6993623,
0.03951043
],
[
0.53259775,
-0.18237346,
-0.0872076
],
[
-0.05094884,
0.03763743,
-0.20390694
],
[
-0.26680788,
-0.19846926,
-0.26422255
],
[
0.49714473,
-0.09706166,
-0.45102337
],
[
0.54420794,
0.09428448,
-0.14836315
],
[
-1.16791924,
-0.2945543,
0.02893491
],
[
0.15893803,
0.27590887,
0.20995426
],
[
-0.27777386,
-0.20569482,
-0.24333448
],
[
-0.08176824,
-0.14693997,
0.16136082
],
[
-0.28409562,
0.64620206,
0.02476504
],
[
-0.15523464,
-0.74135379,
0.2746752
],
[
0.25622752,
-0.09868007,
-0.19347946
],
[
-0.61902838,
-0.5313746,
0.23254536
],
[
0.63417579,
0.11519778,
-0.36611592
],
[
-0.62576915,
0.57313732,
-0.27893106
],
[
0.27706119,
-0.22882036,
-0.24446186
],
[
0.39743705,
0.26143806,
-0.57620197
],
[
0.17858325,
0.18372841,
-0.39312498
],
[
0.09527937,
-0.03236036,
-0.17570169
],
[
0.24004592,
0.35556988,
0.06327211
]
] |
[
[
0.021360183656226276,
-0.0015903016726880955,
-0.0015435032741678613
],
[
0,
0.01991902685115002,
-0.003049868701466949
],
[
0,
0,
0.01977263674224749
]
] | true
| null | null | null | null | null | 1.515706
| 0.664155
| null |
CO_1335313989348532066541241
|
13353139893485320665412419782945463105974278079096494105836262313939230382632823036097309978863429724733521397534687510120866643285672923357172622770841529
|
2266337789063269437098802448561805971286622621473123941001689938063051960310503897592038478722449241948853507572253323034395592663100434007563998073580464
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
8.343445359938,
5.5867008107639995,
8.50346694719
],
[
3.570222357536,
9.28704864956,
6.26304561767
],
[
4.520118519402,
0.473374862872,
3.493854283332
],
[
0.23742193072,
3.863059281534,
5.508595745009999
],
[
7.057118749002,
2.8223631271,
4.684973905995999
],
[
0.47107210836,
5.449230336664001,
7.673542310266
],
[
9.390503866278,
0.898878238626,
5.118953800513999
],
[
2.234495706918,
5.260325061352,
0.10397135134999999
],
[
4.0838954243679995,
5.366489984888,
2.3246108285319997
],
[
5.80939305314,
7.798248377889999,
2.84936093862
],
[
0.25897055160599997,
8.898141204347999,
1.623322822968
],
[
2.1235466123699998,
3.2671123692279997,
1.7331701685899998
],
[
8.83270128841,
8.676491156902,
3.8859776443280003
],
[
8.067045338836,
7.0553817574519995,
1.4444126933180002
],
[
5.206835647278,
9.311733780902,
8.698148960114
],
[
7.526096541835999,
0.6305874866460001,
7.093913192864
],
[
3.696705119374,
7.309091706078,
4.836638082476
],
[
2.16746768442,
5.030655075777999,
3.9236554724639996
],
[
9.699648659514,
1.1697198867679999,
8.614346562076
],
[
4.689549638022,
2.711900390186,
2.7131808010999996
],
[
3.58033661119,
8.81309809806,
1.2170057595919999
],
[
0.549455092762,
7.321131538936,
0.0018759508740000001
],
[
6.0778029131119995,
7.371345483229999,
6.486224217679999
],
[
3.9621472052119997,
6.327989250308001,
7.3747202096699995
],
[
9.478881996342,
5.662403865346,
1.87485905074
],
[
1.5460713644899997,
8.677007291533998,
5.067121972662
],
[
8.809643966291999,
1.4303778015939999,
1.4645220926340001
],
[
1.822769155572,
6.17158060548,
5.777690475936
],
[
6.0130677194599995,
4.13026813592,
7.711964563352
],
[
7.329469098375999,
2.62960669338,
9.145121551426
],
[
7.028175506945999,
4.296334453766,
0.8228873397300001
],
[
1.615124222852,
0.6778832851359999,
3.3685427500819998
],
[
5.1439565531680005,
4.752289772808,
4.397774760286
],
[
2.326794475052,
0.659878127012,
0.353631628248
],
[
4.11855585004,
1.563471056988,
8.527199214596001
],
[
7.7844219251519995,
9.114113770842,
9.870657959028
],
[
2.4856150567179998,
8.56589938633,
8.556152382318
],
[
1.93069092199,
7.502433754092,
2.750382197268
],
[
1.3405108216300001,
1.0257083987739999,
6.766931977825999
],
[
0.244042349942,
6.6025530232,
4.15810962905
],
[
7.936205209624,
5.539434789272,
5.609410734572
],
[
5.964412104728,
1.121094049034,
1.003991041566
],
[
7.216276803312,
0.71886636005,
3.219419544098
],
[
5.2140714577919995,
1.446804778824,
6.055321279622
],
[
3.4545883486360003,
4.0309221449259995,
5.946625311256
],
[
9.089905071468,
8.246541082779999,
7.237775795868
],
[
0.20590794117,
3.87140676664,
9.717296493662
],
[
4.15518155758,
3.4773578264399996,
0.318474919276
],
[
2.342864128306,
2.999000279236,
8.269975580206
],
[
8.460826286054001,
3.272720370518,
7.11183894566
],
[
6.133823372016,
9.172774456902,
5.314181725068
],
[
7.165417690728,
5.2313222653,
3.29953952005
],
[
5.34784958414,
6.597649744196,
0.10828901605999999
],
[
9.168982852489998,
3.142396375938,
3.10777565293
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_73600_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5010659864405673931621738
|
5010659864405673931621738779242328727003847976255039164389779843900618182373820223177120616476975744289045416399662689278552224772511591581563979618877974
| 2025-04-17T18:37:27
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -97.928931
|
[
[
0.04091368,
0.10686961,
-0.0394328
],
[
0.16652334,
-0.21104382,
-0.41770603
],
[
0.08962959,
0.26508583,
0.22093448
],
[
0.09096663,
0.03915112,
-0.08911934
],
[
0.09040147,
0.1092725,
-0.44448866
],
[
-0.04259243,
0.20325073,
0.00536499
],
[
0.27613281,
-0.09762733,
0.00316509
],
[
0.14781418,
0.14495796,
-0.07227089
],
[
-0.26146966,
-0.08616159,
0.3193124
],
[
-0.01408358,
0.10694571,
0.20099789
],
[
0.0814069,
0.05050402,
0.0780131
],
[
0.17015492,
0.35482703,
-0.29856184
],
[
0.22501464,
0.24139754,
-0.22150326
],
[
-0.33393422,
-0.09430132,
0.2859502
],
[
-0.11052137,
-0.07094293,
0.32253184
],
[
0.01990108,
0.23869968,
-0.04396053
],
[
-0.03023695,
0.06283621,
-0.05017541
],
[
0.04696582,
-0.21310864,
0.20770933
],
[
-0.05115274,
0.12420122,
-0.39193346
],
[
-0.09845421,
0.03632675,
-0.00425782
],
[
-0.10923794,
-0.15380939,
0.03035334
],
[
0.42528894,
-0.1206897,
0.08420786
],
[
0.40946888,
0.39336019,
0.00561775
],
[
-0.20255317,
-0.20883695,
0.30719489
],
[
-0.11768263,
-0.26770707,
-0.00371106
],
[
0.10950269,
-0.13675759,
-0.11383248
],
[
-0.28478822,
-0.33336739,
0.25311804
],
[
-0.04875101,
0.04598568,
-0.03951539
],
[
0.15608918,
-0.13279264,
-0.06635019
],
[
0.01487102,
-0.16328828,
-0.13713673
],
[
0.41439113,
-0.03939056,
-0.09685225
],
[
0.03946182,
-0.23518253,
-0.11479606
],
[
-0.22230314,
-0.24773071,
0.03799954
],
[
0.10307711,
-0.0481591,
-0.2938422
],
[
-0.14259031,
-0.10002904,
0.47656036
],
[
0.06434702,
-0.13168855,
-0.13080614
],
[
-0.11327523,
0.23747055,
-0.10707196
],
[
-0.24286263,
-0.02452499,
0.11264732
],
[
0.31422625,
-0.04032565,
-0.01041079
],
[
0.09659797,
0.24441433,
0.0802135
],
[
-0.34462645,
-0.06304494,
-0.33442804
],
[
-0.29068021,
0.08793987,
-0.05697762
],
[
-0.07936754,
-0.30198854,
0.08502576
],
[
-0.11413121,
-0.14062578,
-0.19486254
],
[
0.24228029,
0.23921209,
0.10281911
],
[
-0.3731742,
-0.04503464,
0.13260026
],
[
-0.18885775,
0.02408764,
0.21812058
],
[
-0.07334296,
0.03481067,
0.25501395
],
[
0.0730373,
-0.13921682,
0.21114513
],
[
-0.1061365,
0.01845905,
-0.02903618
],
[
-0.10643299,
0.12812536,
0.04311237
],
[
-0.05153772,
0.0609123,
0.11123794
],
[
0.24631234,
0.24827286,
-0.38792734
]
] |
[
[
0.001570703352757349,
0.0005986562826769217,
-0.00041433688482392817
],
[
0,
0.0019287338486171474,
0.000297858247214788
],
[
0,
0,
0.002274162269438603
]
] | true
| null | null | null | null | null | 0.567828
| 0.30461
| null |
CO_4314417841268451392959097
|
4314417841268451392959097426681030798839066348540139295918451067096230310234277288496984389812269068251265537581287268280206220021549408821063542521856523
|
12332577146618228125633560062009912514253872884927775217591791958966696192523639315805052379156033363871979909436875432784066452692185122133336740968616941
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.05036392944899999,
0.052892920395,
0.265821621507
],
[
10.269851855018999,
10.073084022878998,
3.8080743789689997
],
[
10.113331988544,
9.754163871957,
6.5556379936799996
],
[
10.220546812022999,
3.4907374175009998,
0.008296323957
],
[
9.729490789557,
3.4991057046149994,
3.8148389157269995
],
[
10.216506594779998,
3.2651329203059998,
6.773737761645
],
[
10.275557505323999,
6.653569569905999,
9.905070612185998
],
[
10.015780789005,
6.704241912885,
3.744890727123
],
[
10.10280480672,
6.803067888348,
6.579910138490999
],
[
3.2482421393129997,
0.04451435282999999,
10.09283276925
],
[
3.1761042146459997,
10.123067575640999,
3.4096040982089995
],
[
3.291039656826,
0.062145326295,
7.009396539918
],
[
3.0925344284669998,
3.2364093402119996,
10.109631026184
],
[
3.5426536950509995,
3.625956189504,
3.440517414366
],
[
3.5979625214309996,
3.088679259342,
6.458333524964999
],
[
3.277017121662,
6.784460272037999,
10.1437210017
],
[
3.464727876471,
6.799778144028,
3.4611091577189996
],
[
4.803263157572999,
8.642682631641,
8.373653509421999
],
[
7.0300602464279995,
9.978401069169,
0.469374551307
],
[
7.203882111936,
9.964244888142,
3.3080538032309996
],
[
7.121905795661999,
3.322168862454,
0.112437292587
],
[
6.225018689519999,
3.771188120781,
3.3183445346819997
],
[
6.42003884499,
2.8905852490229997,
6.668363138895
],
[
6.8508925464,
7.025814420164999,
10.102475832287999
],
[
6.726036469005,
7.027294805108999,
3.1383338376719996
],
[
6.661105140489,
7.071171769976999,
7.1595425267729995
],
[
1.7494654684739999,
2.1554301980129997,
1.851683992767
],
[
1.6465889953169999,
1.6310346729539997,
5.112272953730999
],
[
1.373128998717,
1.667119055964,
8.437937169525
],
[
1.471728804258,
5.3984807095709995,
1.933968722571
],
[
1.3597027297109998,
4.947456763299,
5.1660191515589995
],
[
2.132186098302,
5.547865943052,
7.983520674422999
],
[
1.8706719857639997,
8.566165234847999,
1.5777408149699998
],
[
2.188759420155,
8.024549954364,
5.735545856507999
],
[
1.5944979500999998,
8.646712568433,
8.316196068783
],
[
4.9831196478179995,
1.6646723086259998,
1.804722892599
],
[
5.358109378494,
1.135599178362,
4.912379864487
],
[
5.491189816689,
1.501655197119,
8.823783056457
],
[
4.623653398151999,
5.161125656882999,
1.4216321665349998
],
[
4.7268280043879995,
5.412133148498999,
5.56120996845
],
[
5.531026564314,
4.919648143344,
8.891520948096
],
[
5.0758801571909995,
8.537472496107,
1.651225478718
],
[
5.210122286349,
8.751891862614,
5.108469186861
],
[
7.04663233344,
10.144296706955998,
7.165083689862
],
[
8.434966119186,
1.6120878017609999,
1.8866478066179997
],
[
8.632741435524,
1.517271202188,
5.18278656714
],
[
8.769687323295,
1.5356732094780001,
8.481258990038999
],
[
8.504718979221,
5.26893674652,
1.452000618789
],
[
7.864873989432,
5.281962077937,
5.108582271822
],
[
8.507926479933,
4.940795031051,
8.286896783432999
],
[
9.029690209536,
8.207356934045999,
1.6969220834129997
],
[
8.212692488115,
8.321603586009,
5.141387190963
],
[
8.582819565468,
8.458888728663,
8.935336230257999
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_5_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1070672370200480679247813
|
10706723702004806792478133503976048080828480389450689627472589082268868252554784681417950880022467983645266584400661618844553918576364319473615567006133049
| 2025-04-16T16:23:37
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.548476
|
[
[
-0.02143684,
-0.11387909,
-0.09467966
],
[
-0.01093505,
0.29239802,
-0.19271372
],
[
0.03530021,
-0.16028189,
0.09583011
],
[
0.03696854,
-0.00144872,
0.36116313
],
[
0.17184759,
-0.16604763,
-0.05522011
],
[
-0.13565762,
0.05973596,
-0.2567658
],
[
0.02460233,
-0.30589174,
-0.05198114
],
[
-0.2537337,
-0.14578027,
-0.13128144
],
[
0.08827878,
0.16545192,
0.1978911
],
[
0.01904704,
0.00962326,
-0.26318158
],
[
-0.05808874,
0.12369332,
0.05736386
],
[
-0.19487273,
-0.14752079,
-0.19501826
],
[
-0.1363803,
0.08632561,
-0.21491961
],
[
0.08454529,
-0.09631639,
0.03174054
],
[
-0.03990841,
-0.11916757,
0.10142476
],
[
0.16313582,
-0.15672258,
-0.12634585
],
[
-0.18385614,
0.03105146,
-0.22458932
],
[
0.10518269,
0.00846883,
-0.07390318
],
[
-0.01440071,
0.46736651,
0.1442657
],
[
-0.24392641,
0.11481719,
-0.11378841
],
[
-0.04201339,
-0.26319267,
0.28809152
],
[
-0.34027392,
-0.04734666,
-0.0496491
],
[
0.19326059,
0.18850749,
-0.08354527
],
[
0.05576147,
-0.00056419,
0.01624689
],
[
0.04687023,
-0.19250966,
0.02665271
],
[
-0.01013758,
-0.22111151,
-0.21823184
],
[
-0.38992857,
-0.1201041,
0.14685063
],
[
-0.23044397,
0.01570859,
0.0648105
],
[
0.08009425,
-0.00923205,
-0.07922575
],
[
0.195012,
-0.12485027,
-0.03293008
],
[
-0.22262294,
-0.02579815,
0.07429343
],
[
-0.14349894,
0.06920118,
-0.0003442
],
[
0.19016565,
0.28062024,
0.02730797
],
[
-0.05585324,
-0.0103224,
0.20327798
],
[
0.19191566,
0.03999517,
0.1455468
],
[
-0.08255135,
0.13251056,
-0.09344672
],
[
0.11952681,
-0.35963343,
-0.088694
],
[
-0.23881625,
-0.07053108,
0.00022846
],
[
0.25960552,
0.1442373,
0.07421883
],
[
0.03797218,
0.19214966,
0.1032991
],
[
0.16185188,
0.0682887,
0.05203407
],
[
0.03496631,
-0.08045477,
-0.00865219
],
[
0.1902019,
-0.15323154,
0.06079204
],
[
0.1215127,
-0.09040452,
0.1353837
],
[
-0.1917075,
0.11311588,
-0.20399116
],
[
0.06815407,
0.10134417,
0.14489069
],
[
0.28585733,
0.33454802,
-0.09718567
],
[
-0.24239545,
-0.24642244,
0.16242882
],
[
0.12635857,
0.04544863,
0.21751315
],
[
-0.03221228,
-0.08970129,
-0.06602113
],
[
-0.01022204,
0.25365363,
0.02354376
],
[
-0.0426448,
0.09242627,
0.11375831
],
[
0.27534823,
0.06504153,
0.07526633
],
[
0.20517522,
0.02273832,
-0.12980971
]
] |
[
[
-0.0044570908083993435,
-0.000023951803753595257,
0.0002608569333581428
],
[
0,
-0.004428790039675506,
0.00027835731355093307
],
[
0,
0,
-0.004518478640878692
]
] | true
| null | null | null | null | null | 0.489338
| 0.254897
| null |
CO_9824376060466099216275035
|
9824376060466099216275035720871042557473513139387679192978294829521374017804617917635022502950693833565366345173024958887506838767902146857105010792049355
|
11740924367287312014408018324821662836675761605232177000666511647097939222660696408326086838466508701760929847060372750163204511982799204283188036615046091
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
10.52740656,
0.17856264393,
10.570301496809998
],
[
10.611328667939999,
10.148398699229999,
3.811016685465
],
[
0.025267898204999997,
0.06590241405,
6.930832721669999
],
[
10.422397802025,
3.4506970937999997,
10.46795642739
],
[
10.27718963271,
3.90558293532,
3.4806450185099997
],
[
0.283019562045,
3.6340564995899998,
6.994686960855
],
[
10.61007641595,
7.394961880845,
10.469516436225
],
[
0.5312519883,
7.092808332884999,
3.631329137205
],
[
0.06906488093999999,
6.736532029425,
6.828795409095
],
[
3.35885820633,
0.207268928955,
0.26540313574499996
],
[
3.4363068082199995,
10.48444794936,
3.514084391565
],
[
3.5821304912249996,
0.37959153754499997,
7.315645513275
],
[
3.6908960051699995,
3.3109118123399996,
0.13356647073
],
[
3.5288885570399997,
3.688020070515,
3.43849294305
],
[
3.63276179838,
3.5404771941,
7.147313131364999
],
[
3.507143944095,
7.37578544571,
0.23229274414499998
],
[
3.79965090681,
7.196501165039999,
3.5902913537699996
],
[
3.3337707173099993,
6.873749133075,
7.380465472215
],
[
7.43220045909,
10.164518790525,
10.264072823729999
],
[
7.176199825575,
10.264698949725,
3.745581212835
],
[
7.042898662469999,
0.17724671811,
6.8862928775849985
],
[
7.493242437449999,
3.1822163896049998,
10.56803046354
],
[
6.955060613984999,
3.495300611715,
3.668981595345
],
[
6.795409097565,
3.451811385825,
7.067115942479999
],
[
6.98196280716,
7.35169551336,
10.547113610384999
],
[
6.853055138325,
7.31126263131,
3.7011156548849997
],
[
7.098698162159999,
7.20123425307,
6.994060834859999
],
[
1.7574719941349999,
1.90006953642,
1.8936172549799999
],
[
1.6863695506349998,
1.8279907608599997,
5.237798643495
],
[
1.6125397447499998,
1.92806479701,
8.928036685755
],
[
2.0237665634999997,
5.33822288571,
1.54903571163
],
[
2.0977661662649996,
5.1835060911149995,
5.2545130238699995
],
[
1.62442552635,
5.008487957054999,
9.03877608843
],
[
1.6904765126699999,
9.0085734684,
1.60540827579
],
[
1.8391973549399998,
8.778180326849998,
5.512784690655
],
[
1.91218878873,
8.94602454273,
8.914431710745
],
[
5.329807327845,
1.95920129988,
1.9682217591299997
],
[
5.3316326443049995,
1.76983532946,
5.160965555294999
],
[
5.301164716649999,
1.491166812465,
9.085289821244999
],
[
5.434168735215,
5.110525269629999,
1.5751844311499998
],
[
5.14692547578,
5.31774113706,
5.36021158167
],
[
5.337161655209999,
5.365592020304999,
9.06411827277
],
[
5.29021281789,
9.333999801225,
1.60636338324
],
[
4.995265025025,
9.02648703924,
5.5355586971849995
],
[
5.2637775661349995,
8.84843378595,
8.922539511764999
],
[
8.680716917729999,
1.3643073184949999,
1.8814449411449998
],
[
8.664384580335,
1.5391450433699998,
5.214165040259999
],
[
9.14082401331,
2.0671284417299995,
8.312883814125
],
[
8.59295315538,
5.42265438429,
1.3853727439199999
],
[
8.648020406025,
5.37188511717,
5.410163701304999
],
[
8.761306761899998,
5.1435719874,
8.69708109204
],
[
8.960627074409999,
8.617181047695,
1.7941481202149998
],
[
8.781544427535,
8.607778545464999,
5.3402498359649995
],
[
8.877288643244999,
8.68615041789,
8.55748683207
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_97300_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5002528456242992056567045
|
5002528456242992056567045737995186910831312865142923277880268428465434848353529740713045683928733840393202298693595691925274796065924243650607834400842984
| 2025-04-16T16:07:10
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.93001
|
[
[
-0.42827606,
-0.38617889,
0.36849554
],
[
-0.18702177,
0.10870009,
-0.09102273
],
[
0.14430239,
0.36926878,
-0.23283872
],
[
0.37791533,
0.51424363,
0.17971658
],
[
0.30042287,
0.27738105,
-0.21926702
],
[
-0.13543657,
0.10672499,
-0.32865591
],
[
0.11484726,
-0.56384544,
0.1376016
],
[
-0.38450888,
0.55978736,
0.24547812
],
[
-0.07535016,
0.50967792,
-0.02226226
],
[
0.21115852,
-0.19993165,
-0.18367569
],
[
-0.0465883,
-0.23531728,
0.39246466
],
[
0.44162927,
-0.06875419,
-0.37112373
],
[
0.15353595,
-0.07732337,
-0.10083948
],
[
-0.34425859,
-0.29513054,
0.20473427
],
[
0.00160043,
0.42054769,
0.13903647
],
[
0.5166068,
0.23344233,
0.99714046
],
[
-0.00425047,
-0.38180106,
0.53392087
],
[
-0.38878447,
0.50079283,
0.06699893
],
[
0.27577084,
-0.28214573,
-0.61135684
],
[
0.29664422,
-0.12540245,
-0.13054485
],
[
0.32818387,
-0.1479005,
-0.16060113
],
[
-0.25192995,
0.15077622,
-0.05430481
],
[
-0.48233691,
0.13563002,
-0.11523371
],
[
0.14440074,
0.38173066,
0.5382652
],
[
-0.12979363,
-0.37503469,
0.12199801
],
[
0.23692706,
0.44383889,
-0.20725028
],
[
0.23180142,
0.44174711,
-0.37825807
],
[
0.34403132,
-0.20234195,
-0.73403837
],
[
-0.53676013,
-0.06626352,
0.25726558
],
[
0.09816937,
-0.50477417,
0.46211668
],
[
0.19606857,
-0.09628384,
-0.58076757
],
[
-0.1984242,
-0.54740545,
0.34740136
],
[
0.12745801,
0.1034304,
0.32276473
],
[
-0.82318821,
-0.11323399,
-0.29578487
],
[
0.2719475,
0.30248389,
-0.39685263
],
[
0.88762347,
-0.04343133,
-0.34440525
],
[
-0.17897057,
0.72574577,
0.0269748
],
[
-0.34447045,
-0.0736046,
-0.02897325
],
[
-0.48904477,
-0.39099972,
-0.10254983
],
[
-0.23465336,
-0.45050762,
-0.01330286
],
[
-0.13585314,
-0.83188396,
-0.31385711
],
[
0.02817745,
0.03728195,
-0.21068572
],
[
0.43267562,
-0.18514006,
0.21982064
],
[
-0.39580836,
0.29672382,
0.06832046
],
[
-0.38708079,
-0.28666821,
0.47615864
],
[
-0.03379902,
-0.05307059,
-0.64683161
],
[
-0.06598867,
0.27703764,
-0.61020851
],
[
-0.21670749,
-0.15817789,
0.08768478
],
[
-0.21420211,
-0.03914828,
0.58179841
],
[
0.48610533,
0.23351164,
0.09195421
],
[
-0.13559871,
-0.72698964,
0.32615596
],
[
-0.44042305,
-0.09319596,
-0.07005745
],
[
0.73950675,
0.1235729,
0.21714784
],
[
0.30199842,
0.74780896,
0.14413551
]
] |
[
[
0.009260588581420898,
-0.0016523732437676575,
-0.00003372724910504449
],
[
0,
0.0058159306901802476,
-0.0014529447126981822
],
[
0,
0,
0.013803895608560863
]
] | true
| null | null | null | null | null | 1.147025
| 0.57588
| null |
CO_2207835552481136361652518
|
2207835552481136361652518955304157888958202083991801791883819344692208976390632478524668690482631270602289080861954461011788188821683079066828454400994312
|
10191433696598287448015109583291914861041188979396098448332988751448204672767637960006532218570887276588525749955649096761182935386141819883778700696843472
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
9.633162963686999,
3.9200182099079997,
5.418527589020999
],
[
2.4729419271479998,
6.101098133166,
3.1280019844169997
],
[
0.7062258618959999,
3.4552493006489997,
3.41475460416
],
[
9.207716779503,
8.308444608729,
4.830074573780999
],
[
5.667777123516,
8.932807239312,
3.888138531357
],
[
2.027572228926,
8.706092453409,
4.604223345762
],
[
3.4564623938669996,
9.237632891913,
9.088802802786
],
[
7.134283458665999,
7.717750455170999,
6.059791281048
],
[
0.18747430443599997,
7.288500504117,
7.575623220095999
],
[
7.697826941132999,
6.186785692251,
3.996175790916
],
[
4.879400177679,
1.593757757628,
2.989935527487
],
[
3.3696748265249994,
0.9944485861319999,
0.509519712462
],
[
9.354871155117,
6.230487889452,
9.845351472327
],
[
4.740665491433999,
9.277089262851,
6.217956019682999
],
[
3.4423576150949997,
8.971420613268,
2.1796200992159998
],
[
1.3557036342719997,
1.7328728205599997,
9.037523913198
],
[
9.211499985470999,
5.0918045757899995,
1.88934128478
],
[
8.437628755994998,
8.277572414376,
8.58016720911
],
[
6.927461345447999,
5.123889863361,
0.416368545951
],
[
9.543188456534999,
10.093233706839,
0.342822199497
],
[
9.732934740642,
1.1405543557439999,
4.870250576289
],
[
5.106217768092,
6.382381552977,
4.929291206382
],
[
4.481454199919999,
5.686271654865,
0.07474915922099999
],
[
7.868502988634999,
9.978730043600999,
2.514773082267
],
[
6.000545041934999,
4.637213313020999,
2.7196830315989997
],
[
9.976231894008,
4.093027919787,
8.19979052211
],
[
1.867207473777,
3.052821046254,
6.97518319899
],
[
7.848558913695,
2.7219447308189997,
3.6973744826009995
],
[
6.121751559224999,
9.492721722575999,
0.577267884552
],
[
2.335420334121,
6.414878058587999,
8.703203646678
],
[
0.321356617809,
6.113095419482999,
5.419041611570999
],
[
4.649395647455999,
4.943313741546,
6.999496465605
],
[
10.082829890427,
7.573423203581999,
2.459772669417
],
[
9.834402792012,
1.045552708053,
7.67970250602
],
[
6.413305149585,
10.190589577809,
8.607502928319
],
[
2.506620684624,
7.051423023606,
6.413109821016
],
[
4.965385869843,
2.6654947743779998,
9.149940644883
],
[
7.787472473853,
7.5789540862199996,
1.314088368624
],
[
1.860299010705,
1.6344580631369998,
2.279227388955
],
[
3.5048627571749997,
4.169113537638,
4.554579047883
],
[
1.7836788094019997,
10.207305591135,
7.307838032448
],
[
5.108088810173999,
6.9800355718619995,
2.230374685803
],
[
6.354213117237,
2.250565491567,
0.840591356466
],
[
7.514135842665,
0.15919278373499998,
5.875390831461
],
[
9.222294459020999,
2.7112119399749997,
10.270828497863999
],
[
1.649817056931,
7.6729996519679995,
0.8610186126029998
],
[
4.140605847014999,
1.128012205524,
7.584741980132999
],
[
3.709371768918,
3.776133017712,
1.554219143082
],
[
6.178818342725999,
3.3344540013989996,
5.271332091603
],
[
2.201414655336,
1.129770162645,
4.902048011231999
],
[
8.135619946968,
5.838597097331999,
6.883522697874
],
[
7.685778252561,
2.886010448328,
7.839347629599
],
[
0.987807414786,
4.31120993136,
0.28473765134699996
],
[
5.602424296509,
6.800261325225,
8.294720206644
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_94900_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5052677785600694352680281
|
5052677785600694352680281902265377554645902878072250907300038126635502805633499825626254083810594121266650500862671182396919009485237860662131811009886673
| 2025-04-16T21:13:01
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.548208
|
[
[
-0.13232341,
-0.02981642,
-0.09856098
],
[
0.16602745,
-0.26053353,
0.29167833
],
[
0.03215111,
0.1916891,
-0.20252968
],
[
-0.03505352,
-0.25537358,
0.18051577
],
[
0.10094405,
0.15855829,
0.09957428
],
[
0.38931953,
0.1724087,
-0.02451207
],
[
0.07327107,
-0.13722327,
-0.09992108
],
[
-0.23307447,
0.09875885,
-0.09854768
],
[
-0.11929693,
0.10709886,
-0.02316582
],
[
0.16701802,
-0.10280672,
-0.14462742
],
[
-0.03919383,
0.03862099,
-0.17931251
],
[
-0.04531591,
-0.12449444,
0.25722545
],
[
0.24092906,
-0.01877396,
-0.01137413
],
[
-0.0934136,
0.00703825,
-0.14304566
],
[
0.46672203,
0.34312265,
0.29238892
],
[
-0.21355043,
0.05996313,
0.26330833
],
[
-0.00591793,
0.04841844,
0.05920384
],
[
-0.1642787,
0.05941057,
0.08767751
],
[
0.15285383,
-0.07636015,
0.04601343
],
[
-0.00334589,
0.03731227,
0.10270623
],
[
-0.20381908,
-0.09201306,
-0.11655024
],
[
-0.26372671,
-0.13599734,
-0.24792629
],
[
0.23476812,
0.00153895,
0.18988613
],
[
0.12326232,
-0.14667892,
0.05836954
],
[
-0.1834539,
0.1190515,
-0.05274333
],
[
-0.31580714,
-0.18200373,
-0.08507391
],
[
0.01275435,
-0.21070895,
-0.17415933
],
[
0.03334244,
0.21729294,
0.07700834
],
[
-0.47261239,
-0.44129369,
-0.20035416
],
[
-0.2330366,
-0.11844989,
-0.07132453
],
[
-0.08664223,
0.13276099,
0.18859124
],
[
0.07403153,
-0.22974329,
-0.05832811
],
[
0.20173875,
0.28872131,
-0.06191222
],
[
0.0486406,
-0.0015532,
-0.02935424
],
[
-0.01674487,
-0.1411248,
-0.00053092
],
[
0.15834875,
0.0255344,
-0.10779653
],
[
0.01944189,
0.05528837,
-0.16607485
],
[
-0.06480886,
-0.02907327,
-0.19613367
],
[
0.0104515,
0.03261035,
-0.02303254
],
[
0.10028671,
0.14274203,
-0.11178286
],
[
0.19847209,
0.06268216,
-0.04603684
],
[
0.02632052,
-0.15642698,
-0.17686039
],
[
-0.25370856,
-0.17529564,
-0.21254345
],
[
0.06059271,
0.01576355,
0.08299936
],
[
0.09846141,
0.21294525,
0.12652176
],
[
-0.38181769,
0.14126952,
-0.17053497
],
[
-0.09774043,
0.00228682,
-0.13898807
],
[
0.01234969,
0.06201778,
0.26903379
],
[
0.35337804,
0.11663419,
0.09164543
],
[
-0.0325848,
-0.09414311,
0.16643124
],
[
-0.14407325,
0.04918634,
0.21254755
],
[
-0.0138198,
0.24344141,
0.0556599
],
[
0.27732655,
0.0307321,
0.16884012
],
[
0.01595683,
-0.1150121,
0.10581198
]
] |
[
[
-0.005148241406669265,
-0.00005567829341777398,
0.0008099018879404685
],
[
0,
-0.004777138375779251,
0.0008850478165709107
],
[
0,
0,
-0.0041391880170418725
]
] | true
| null | null | null | null | null | 0.676938
| 0.256644
| null |
CO_6693711803709084723101465
|
6693711803709084723101465420401865016452259311185915039097796547218433849178076471173485241091246941015239413540612285765291933572068838014652977607996113
|
2974893464974996003837693641959122840999151964648741712310681328149413658917069267404063571329564403299585984479876579590127267768681501976192138306844226
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
0.12208395672,
0.200179909215,
10.607624973495
],
[
0.131581969695,
0.344231337285,
3.4728768112499995
],
[
0.024525036854999998,
10.478048729445,
7.31330019387
],
[
10.394169070724999,
3.5898562492649995,
10.40746628889
],
[
10.57526805555,
3.42957860685,
3.3672737641949997
],
[
10.23049549071,
3.297444797295,
6.993816751844999
],
[
10.468327858064999,
6.904981146689999,
0.15370862561999998
],
[
0.327888387585,
6.79297887972,
3.3710835816899998
],
[
0.001220415075,
7.188881530049999,
7.148077217325
],
[
3.4997896167299998,
10.559996948655,
0.209348940735
],
[
3.5837860108049995,
0.11491003854,
3.809764433475
],
[
3.4855585157249998,
0.01959031503,
6.89025126735
],
[
3.5491474472849998,
3.4518432227399996,
10.523830213215
],
[
3.567697756425,
3.57984884565,
3.75664984695
],
[
3.35711778831,
3.49911042921,
7.00312374333
],
[
3.7116855106649993,
6.942156051104999,
10.430707236839998
],
[
3.4267663460249995,
7.05370198896,
3.266265845205
],
[
3.57093450945,
7.03124635158,
7.103420637884999
],
[
6.85612209447,
0.17534711551499998,
0.017414792505
],
[
7.14522250728,
0.13297218165,
3.46493880711
],
[
7.264918695375,
10.48289855283,
7.0527787184249995
],
[
7.296416016615,
3.45674610765,
0.23688787221
],
[
6.819201885375,
3.4053294899249993,
3.5272860989849995
],
[
6.887863498724999,
3.988348302015,
6.804238535324999
],
[
7.315390817955,
6.9168032544599996,
0.07328857832999999
],
[
7.3582114686299995,
7.1273089364399995,
3.6244948127849996
],
[
7.159517282114999,
7.394367591765,
7.204311821519999
],
[
1.8524521238849998,
1.7279167247099998,
1.6833768806249998
],
[
1.9479522565799998,
2.15476485642,
5.46253542648
],
[
2.001480723,
1.7898395243849998,
8.896475690685
],
[
1.9075724360549997,
4.98674334411,
1.4228872420949998
],
[
1.610236874565,
5.4736358975099995,
5.478209800965
],
[
1.4944460147099998,
4.923440944785,
8.72499145419
],
[
1.657992247065,
8.95782542589,
1.8115310758049998
],
[
1.7266750850249997,
8.902068375419999,
5.217295670234999
],
[
1.6019062151399999,
8.689450844745,
9.16911641844
],
[
5.117094286424999,
1.75126379571,
1.9650062307149998
],
[
5.446139415254999,
1.7738892299699998,
5.66728923915
],
[
5.271078831974999,
1.7647944845849999,
8.759173688594998
],
[
5.23018962081,
5.126953117769999,
1.8632342257649999
],
[
5.01870760677,
5.48611596819,
5.234232909015
],
[
5.456942741745,
5.341247392634999,
9.02075639454
],
[
5.666960257695,
8.921308484385,
2.017855509615
],
[
5.306385970709999,
8.7878375244,
5.160201469334999
],
[
5.2019502772049995,
8.80076331189,
8.74175889609
],
[
9.095668655535,
1.5917820761699997,
1.82527401078
],
[
8.825224674914999,
1.70807171436,
5.314748467049999
],
[
8.490279104505,
1.8135898629749998,
8.510506157835
],
[
8.53545568689,
5.123355546375,
1.9204557743249997
],
[
8.996655849884998,
5.398341593534999,
5.1290968033799995
],
[
8.908828413704999,
5.306173724609999,
8.518040894384999
],
[
9.02780296506,
8.750726293815,
1.8040494007799999
],
[
8.868204510164999,
8.940240836505,
5.001314038875
],
[
8.83085980887,
9.062950919219999,
9.07250199372
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_21400_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5040265633067291465107950
|
5040265633067291465107950645629346781094138390515204084808294645966147026136062903102537227703425989004931409520940865010371716655213679463762258127601342
| 2025-04-16T19:04:44
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.79804
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.00009036090535868092,
0,
0
],
[
0,
0.00009036090535868092,
0
],
[
0,
0,
0.000029447546161572353
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4304379356934445580684409
|
430437935693444558068440928627113937935463161607989628245786735723196409348576793955770019261997690304163294316286457726918445191749608116779583129152959
|
430437935693444558068440928627113937935463161607989628245786735723196409348576793955770019261997690304163294316286457726918445191749608116779583129152959
|
[
[
3.426817,
0,
0
],
[
0,
3.426817,
0
],
[
0,
0,
3.460916
]
] |
[
[
0,
0,
0
],
[
1.7134085,
1.7134085,
1.730458
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_3_strain_0.01"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5044669559854004564329730
|
5044669559854004564329730380457146533390328968244256056593275335693607657842875745157435138001839076044192138784730177961337501390263111371001397725222395
| 2025-04-16T17:56:50
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.406644
|
[
[
0.10728876,
-0.02792595,
-0.03382524
],
[
0.02062719,
-0.15675853,
0.27766028
],
[
-0.18280278,
0.12494196,
0.06083007
],
[
0.15140722,
0.0651048,
-0.20360473
],
[
-0.14479308,
-0.06400327,
0.06468556
],
[
0.22347041,
0.04152381,
0.01279658
],
[
-0.07350803,
-0.17846518,
-0.15578373
],
[
0.30143351,
0.25008941,
-0.21365918
],
[
0.25703263,
0.10690826,
0.28978799
],
[
0.0838252,
-0.18384592,
-0.14107066
],
[
-0.45960348,
0.16074011,
-0.07178692
],
[
0.30004777,
0.08972663,
-0.04187097
],
[
0.05806632,
-0.17870718,
0.11302565
],
[
-0.12211095,
-0.09501728,
-0.17744444
],
[
-0.12045956,
0.50912994,
0.33220156
],
[
-0.04691785,
-0.03749723,
0.01888638
],
[
-0.15735296,
0.02303902,
-0.28274152
],
[
0.00476237,
0.40952404,
0.04798522
],
[
0.0448683,
0.07484123,
0.02897361
],
[
-0.32432747,
-0.19634622,
0.28634167
],
[
0.2318074,
-0.12324355,
0.13475035
],
[
-0.15739896,
-0.01459928,
0.03170094
],
[
0.16270868,
0.02339232,
0.1822298
],
[
0.00977756,
-0.31297168,
-0.14447843
],
[
0.13666984,
-0.0216691,
-0.0678559
],
[
-0.4743124,
-0.24298611,
0.43353666
],
[
0.09094224,
-0.15719518,
-0.00616941
],
[
0.29374621,
0.13173388,
-0.11818951
],
[
-0.28340467,
-0.04387555,
-0.47349339
],
[
-0.03510964,
0.05879861,
-0.20680923
],
[
-0.08041946,
0.23964192,
0.09220926
],
[
-0.29146841,
-0.19939272,
-0.08852673
],
[
-0.15828921,
-0.10438669,
0.2357753
],
[
0.11467119,
0.27462429,
0.10166862
],
[
0.07427242,
-0.17346022,
-0.01832054
],
[
-0.12683571,
-0.27884971,
0.0108492
],
[
-0.20510382,
0.22976118,
-0.18249718
],
[
0.34329144,
0.08838947,
-0.38010405
],
[
-0.09385121,
-0.29999402,
0.12142589
],
[
0.00233742,
-0.06040392,
-0.12124449
],
[
0.15281857,
0.05051886,
0.10028472
],
[
0.3354863,
0.13325589,
0.09916848
],
[
0.26642901,
-0.07885568,
-0.13172456
],
[
0.23522484,
0.02357534,
0.0539123
],
[
0.12706586,
0.00647524,
0.05572965
],
[
-0.07237697,
0.01756154,
-0.070211
],
[
0.14765446,
0.21259785,
0.21821901
],
[
-0.19886012,
0.10893033,
0.01583874
],
[
-0.10861905,
-0.07996121,
0.1315478
],
[
-0.6296516,
-0.26318718,
0.0710708
],
[
0.26870932,
0.17779974,
-0.04207465
],
[
0.41070242,
0.05112571,
-0.43663709
],
[
-0.20091073,
-0.11761207,
-0.01776574
],
[
-0.20865671,
0.00745925,
0.20479718
]
] |
[
[
0.0026680213869714206,
0.00033063419670641093,
-0.0007744665499989801
],
[
0,
0.0034434420078138742,
0.0006434055063700004
],
[
0,
0,
0.002636708852916998
]
] | true
| null | null | null | null | null | 0.687
| 0.304553
| null |
CO_1909470373124952664968201
|
1909470373124952664968201903094134517779708258693502390340491460006665308735185181237729228128740030892972760222923960182240241567441775803679106154624927
|
4447559034304902306847087565434419312844753398086104318238062687099462713405233333310901224479544425369484510192556606840827104363839723582934530030885191
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.276379941404,
10.041235185681,
0.24501398868299998
],
[
0.158267543145,
0.153219841704,
3.333888576594
],
[
0.144769310982,
0.003762645066,
6.627220773992999
],
[
10.157712695510998,
3.483623345409,
0.142466489958
],
[
0.12788881044,
3.4880747806919996,
3.418506968775
],
[
9.757864834317,
3.419596696581,
6.952113866946
],
[
0.136740278751,
7.039775272622999,
0.11067933546599999
],
[
10.269677087352,
6.645910633910999,
3.506630994747
],
[
10.081894369386,
6.7512749762099995,
6.473250459365999
],
[
3.2220578306159995,
0.12410560447199999,
0.250082251026
],
[
3.6879473090339996,
0.21964183561499998,
3.7088371854659994
],
[
3.1580825840429996,
0.123529899216,
6.960348508196999
],
[
3.30352012434,
3.453871720215,
10.1385807762
],
[
3.686651972208,
3.262161869967,
3.6133009543229995
],
[
3.630047809002,
3.1078523004569996,
6.826651242942
],
[
3.2783330193899998,
6.894430256384999,
10.165258546545
],
[
3.7069353020309994,
6.604603781792999,
3.730600900233
],
[
3.5964718560359996,
6.464933574507,
6.730950524582999
],
[
6.813667033329,
9.955866320577,
10.213257972264
],
[
6.923750102636999,
0.146773998927,
3.1177934965739995
],
[
6.741950607153,
10.236748802799,
6.803952007134
],
[
7.102691632742999,
3.4135003891379996,
10.227373031487
],
[
6.873530099502,
3.4715438154839995,
3.0357863389469997
],
[
6.909295788531,
3.818560438989,
7.043692124454
],
[
6.454447514487,
7.067882025656999,
0.028147874838
],
[
7.035478044105,
6.966691546464,
3.172989237993
],
[
6.737437489163999,
7.079889592425,
6.722438311154999
],
[
1.627436515104,
1.7446130956019998,
1.865984100108
],
[
1.692522050385,
2.017795520025,
5.629256273618999
],
[
1.499414058801,
1.656612435042,
8.852342149335
],
[
1.9483407930689998,
4.930123922913,
1.745579457996
],
[
1.9591352666189998,
5.053859431149,
5.1729481755330005
],
[
1.605713922141,
5.142816173652,
8.207110203222
],
[
1.7677029885479998,
8.200746604053,
2.01692168169
],
[
1.808012636919,
8.564355875472,
5.127323533995
],
[
1.6942902879569999,
8.706184977467998,
8.45752142868
],
[
5.2949360070989995,
1.586396954712,
1.624403782059
],
[
5.184318354338999,
1.6256168752769997,
5.5103936991569995
],
[
5.3595383611830005,
1.884344985594,
8.611224451581
],
[
5.069023096374,
5.17682390556,
1.6624517312099998
],
[
5.357790684513,
4.898388170676,
5.036115372723
],
[
4.8424419563339995,
5.028569521689,
8.574739130982
],
[
4.687834253745,
8.623118933388,
1.9426659841169998
],
[
4.9350482589419995,
8.620589942441999,
5.1250309934219995
],
[
4.7539478341259995,
8.667180946374,
8.403949998519
],
[
8.718367311902998,
1.6564685087279998,
1.6453142193929997
],
[
8.327525125785,
1.64466655098,
4.875545008554
],
[
8.760455478296999,
1.345186732899,
8.599237445715
],
[
8.671303407224999,
5.3829675090119995,
1.5223189036289997
],
[
8.78937438696,
5.177132319089999,
4.9191238403429995
],
[
8.286218273667,
5.431727688105,
8.736933806409
],
[
8.49689555601,
8.599247726166,
2.0275927898279997
],
[
8.734764631248,
8.806984799522999,
4.983623389917
],
[
8.866549732616999,
8.539898682542999,
8.256384404864999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_38300_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1075587331053454954996064
|
10755873310534549549960643220435112320202966702744752698319216922160583876317353439980210398186838382760129388248205649655542454408662908198089152118776222
| 2025-04-16T21:28:46
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.664343
|
[
[
-0.29351109,
0.00562881,
-0.04217042
],
[
0.00680586,
0.27117181,
0.22781495
],
[
0.21148952,
0.38767774,
0.07649777
],
[
0.17198953,
-0.27019595,
-0.0055164
],
[
0.10006192,
0.10496704,
0.03402183
],
[
-0.11269504,
0.07213451,
0.16604415
],
[
-0.17311006,
0.25888197,
-0.27735032
],
[
0.4800725,
0.17712587,
-0.21523502
],
[
-0.02485069,
0.1599452,
0.1261728
],
[
-0.06733895,
0.05447853,
0.2923907
],
[
0.06791408,
-0.09269176,
-0.14259139
],
[
0.00451645,
-0.00327087,
0.11349693
],
[
-0.58220737,
-0.14164532,
-0.04544358
],
[
-0.18631481,
-0.26440047,
-0.27845251
],
[
0.2221376,
0.24169288,
0.34767752
],
[
0.14480711,
-0.07947017,
-0.20697778
],
[
0.16926064,
0.20098438,
0.24488013
],
[
0.35096302,
0.35370245,
0.15259598
],
[
0.05284128,
-0.05138129,
0.31939626
],
[
0.24946401,
-0.45333388,
-0.01113261
],
[
0.21465446,
-0.18262804,
0.21938551
],
[
0.28545377,
0.14147841,
-0.19382821
],
[
0.45568952,
0.22329417,
0.35131408
],
[
0.39569086,
0.25093433,
-0.37543285
],
[
-0.1085916,
0.01416973,
-0.04328832
],
[
0.41722278,
0.01011025,
0.32405798
],
[
-0.12262502,
0.25832733,
-0.06040535
],
[
-0.03473525,
-0.05662649,
-0.32352029
],
[
-0.38173804,
0.12549209,
-0.03739852
],
[
0.18174648,
-0.02882085,
-0.04411374
],
[
-0.14864613,
-0.51843383,
0.194577
],
[
-0.16550252,
-0.24095625,
-0.46005197
],
[
0.22777575,
-0.21671102,
-0.17841693
],
[
0.29572506,
-0.0927298,
0.19035956
],
[
0.11531636,
-0.41009603,
0.05496088
],
[
-0.23196791,
-0.15837308,
-0.06505661
],
[
-0.59716602,
-0.22822362,
-0.3391993
],
[
-0.31170208,
0.40655426,
0.00743753
],
[
-0.03990705,
0.05117046,
0.16731062
],
[
-0.06093861,
-0.04405846,
-0.03168855
],
[
0.25649457,
0.47307863,
0.3620338
],
[
-0.2536963,
0.15761399,
0.10412686
],
[
0.17568509,
0.07891836,
0.0437504
],
[
-0.12868428,
-0.38437266,
-0.22180376
],
[
0.06973586,
-0.18997422,
-0.08576884
],
[
-0.06334471,
-0.02003813,
-0.14786412
],
[
-0.02901757,
0.15871203,
-0.35744703
],
[
0.3274884,
0.03084204,
-0.13890106
],
[
-0.38999198,
-0.00193447,
0.22197771
],
[
-0.47003234,
-0.28932163,
0.13421511
],
[
0.10195226,
-0.059642,
0.02582557
],
[
-0.52369517,
-0.15109252,
-0.24317583
],
[
-0.19788577,
0.13286877,
-0.05728772
],
[
-0.05305843,
-0.1715332,
0.1271974
]
] |
[
[
0.014053483565848823,
-0.00008494766321832975,
0.00028667924249865573
],
[
0,
0.014034787006673564,
0.0009186600908363474
],
[
0,
0,
0.014098042810487129
]
] | true
| null | null | null | null | null | 0.723705
| 0.368148
| null |
CO_4636077848161139387574100
|
4636077848161139387574100568868377313056770411706052859492075310671715206684079978345153118638095478861016874449625251089930499765240286058191878376519903
|
5294218379191319141526686608262855954879215943309102670348398499016517121779793148107047901557606398632356566098285027540722995781636341503795807318489128
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
0.114700996296,
0.28767557767799995,
9.879650612424
],
[
0.12650261317,
9.887382706238,
3.25006007504
],
[
9.680025617832,
9.802131160964,
6.7622371378079995
],
[
9.81722809895,
3.479610952622,
0.067077650828
],
[
0.210632558186,
3.2774549131999997,
3.4004239892739996
],
[
9.891849255937998,
3.203766768816,
6.541698764954
],
[
0.116606724168,
6.542810439546,
9.865258396724
],
[
9.768473227558,
6.517182369934,
3.5398101169119998
],
[
9.915422712687999,
6.418283033909999,
6.718375619754
],
[
3.3404134126379996,
0.186086386168,
9.68754927266
],
[
3.2494943120779998,
9.912028134916,
3.3598577923320003
],
[
3.31854717044,
0.003692347752,
6.571168067308
],
[
3.9007768123339996,
3.3214256135799998,
0.051792125188
],
[
3.379758752662,
3.4056746665879998,
3.4188460253699997
],
[
3.246615868938,
3.0032186872859996,
6.337359079012
],
[
3.290129988682,
6.79223250046,
9.852404659254
],
[
2.907058835078,
6.770356332595999,
3.3312718742519998
],
[
3.169235376802,
6.396982554674,
6.569907507726
],
[
6.655198755663999,
9.822984985229999,
9.920663464336
],
[
6.780252221598,
9.908276233168,
3.26728110555
],
[
6.572140782576,
9.881119610991998,
6.590622372667999
],
[
6.5270881846019995,
3.3469445008659995,
0.306117465106
],
[
6.426461782694,
3.4108161615759998,
3.104668919472
],
[
6.12974392329,
3.075547015428,
6.62965009138
],
[
6.781443301518,
6.604677115723999,
0.07829365340799999
],
[
6.263353313315999,
6.848788945328,
2.9988613199120002
],
[
6.708459879419999,
6.317924624983999,
6.442729949267999
],
[
1.898869236794,
1.8356427443739998,
1.7549470797939999
],
[
1.752316778304,
1.445683178566,
4.986644672734
],
[
1.522557461736,
1.8469183009499999,
8.251136666137999
],
[
1.8068980156380001,
5.303452080122001,
1.550805907172
],
[
1.637208829702,
4.95265919235,
5.2777346795160005
],
[
1.707988753948,
4.876251415482,
8.47096039104
],
[
1.502219772102,
8.455387021086,
1.366595471878
],
[
1.408243566414,
8.488161570217999,
5.093186771577999
],
[
1.7967043566560001,
8.41329227158,
8.217617692055999
],
[
5.3232537837919995,
1.57589799082,
1.8816283549519999
],
[
5.173842733494,
1.28711073855,
4.792826192752
],
[
4.969651932542,
1.455817283552,
8.174709037938
],
[
4.783396810052,
5.23822060317,
1.6439285055839998
],
[
4.786384435518,
4.85935793195,
4.697003813188
],
[
5.11633342469,
4.932797934684,
8.17959246561
],
[
4.610303120678,
8.424150950184,
1.532790823382
],
[
4.963100992982,
8.365867439432,
5.119519563476
],
[
5.022942833296,
8.24247155972,
8.240972784154
],
[
8.442840979262,
1.7424407406340001,
1.884864122068
],
[
8.242292897732,
1.549614827252,
5.177286939596
],
[
7.856789955958,
1.7675923782779999,
8.457372154286
],
[
8.557005989594,
5.055002734476,
1.6386976796019999
],
[
8.351266784746,
4.883090199356,
4.795218278258
],
[
8.120098023606,
4.782870749754,
8.208198235022
],
[
8.72277453746,
8.310849472793999,
1.743224868248
],
[
8.299554064886,
8.128802832688,
5.0187045739139995
],
[
8.293400151966,
8.236982666422,
8.256030019476
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20000_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1028917739114330008211593
|
10289177391143300082115935061573299579598921409655666982384836432857955574731019839691127703000656987336947831651522728268686486867841921581484396624859543
| 2025-04-16T15:43:48
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.885272
|
[
[
0.38718926,
-0.45773728,
-0.16985983
],
[
0.62006249,
-0.14572176,
-0.21082666
],
[
-0.35282719,
0.35284362,
0.25944504
],
[
-0.83371496,
-0.49397426,
-0.46459663
],
[
-0.59273593,
0.72818152,
0.35572915
],
[
0.04806918,
-0.03634803,
0.01289593
],
[
0.09815367,
0.07828118,
-0.29066511
],
[
-0.21158931,
0.46214051,
-0.3283664
],
[
-0.09888112,
-0.24343073,
-0.15272536
],
[
0.00925122,
0.34764068,
0.25351887
],
[
-0.11110873,
0.14648952,
0.7784385
],
[
0.29334045,
-0.21673401,
0.39863878
],
[
0.42135746,
0.2177313,
0.49472389
],
[
0.3768647,
0.22089763,
-0.41013578
],
[
-0.19312307,
-0.08102541,
-0.0817046
],
[
-0.17872369,
-0.22143139,
0.15529986
],
[
-0.11380365,
-0.26489588,
0.04970318
],
[
-0.16430599,
-0.26625222,
-0.28312574
],
[
0.17446931,
-0.09125719,
0.16672994
],
[
0.11597289,
0.45396449,
-0.0796955
],
[
0.25591733,
-0.39664319,
-0.10122312
],
[
-0.04228535,
-0.37767623,
-0.18662617
],
[
-0.01596246,
0.0019999,
-0.32272933
],
[
0.44390349,
0.25899775,
0.45569225
],
[
-0.09094581,
0.12330456,
0.16712274
],
[
0.11223586,
0.55009609,
-0.49216405
],
[
0.08917644,
0.09179165,
-0.16486452
],
[
-0.24715983,
0.2658821,
0.28642181
],
[
0.05649627,
0.23147311,
0.01989397
],
[
-0.22927086,
0.26623588,
0.03519085
],
[
0.42208849,
-0.12570663,
0.08859043
],
[
-0.36300482,
0.63343958,
-0.23966752
],
[
0.25032816,
0.09035097,
-0.24768292
],
[
0.78131642,
0.16534051,
0.74988008
],
[
-0.12465989,
0.21104958,
-0.14600775
],
[
-0.01983021,
-0.15587595,
-0.19252509
],
[
-0.0110898,
0.65152318,
0.26530182
],
[
-0.66629329,
0.05298788,
-0.12511714
],
[
0.26234204,
-0.27225973,
0.30294272
],
[
-0.36278564,
-0.29479284,
0.06318201
],
[
-0.28867978,
-0.3677377,
-0.34057006
],
[
0.20174135,
-0.31770497,
0.33946796
],
[
0.07529743,
0.27604236,
-0.23480079
],
[
-0.45868322,
-0.02101687,
0.41113542
],
[
-0.54082326,
-0.07254,
0.27792182
],
[
0.23888176,
-0.06306212,
0.79124385
],
[
0.07027041,
-0.47352989,
-0.04571602
],
[
0.06481951,
-0.01418187,
-0.16777279
],
[
-0.00049978,
-0.64790481,
-0.6192087
],
[
-0.03203552,
-0.11117857,
-0.22061353
],
[
0.27959099,
-0.3896672,
-0.64841337
],
[
0.42723885,
0.12597366,
-0.07998411
],
[
-0.1561707,
0.11933215,
-0.40596383
],
[
-0.07538158,
-0.50370462,
0.27424154
]
] |
[
[
0.00039840566995745795,
0.0012020210350082274,
-0.0023304733457760866
],
[
0,
0.0014923466420363337,
0.0008633272961562367
],
[
0,
0,
0.0009758800370082145
]
] | true
| null | null | null | null | null | 1.095497
| 0.510844
| null |
CO_1021440243097001864138070
|
10214402430970018641380709936313394984574513990187704595035908143552896316439859742595329326656305992394453189353358459697771229994661401078935573837031223
|
6142147135285983234108533631077405501890973901445181333541157485999868699659226875738973247106152561477766978041225529131758700743918298126337013333500692
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
4.672608503805,
5.967734206004999,
2.390113944405
],
[
6.6166554321449995,
6.4476120258,
5.163459446969999
],
[
7.6184888610599995,
4.8685328787149995,
2.2668414095249996
],
[
2.012146089525,
0.23936053927499998,
1.5049415843549998
],
[
9.80519675553,
7.01193195648,
3.6634844213549997
],
[
4.934764274219999,
4.322105294265,
10.08956408031
],
[
7.243757759205,
8.275825645065,
8.16816381084
],
[
7.06437796779,
2.2958130021749996,
8.516512722465
],
[
8.423739952155,
5.615660375325,
7.59486587013
],
[
4.594374591345,
7.702782399675,
6.537487636845
],
[
5.4246070484099995,
5.083347156525,
6.996777584939999
],
[
4.3030031452649995,
7.897921464014999,
9.848112916949999
],
[
3.133060192845,
6.605799044129999,
4.527686866724999
],
[
0.0893556081,
3.1647166986599995,
2.05418142963
],
[
6.99189592464,
6.569547410249999,
10.216253777399999
],
[
0.46444752832499997,
7.527233650364999,
6.630111834885
],
[
2.8599631359749997,
6.29084705634,
8.114370036795
],
[
9.950256352575,
0.7611145146,
2.8105310192849995
],
[
2.8215359795699997,
3.7172039092649998,
1.9095887740049997
],
[
1.31110783353,
0.98006759136,
4.6640443736699995
],
[
6.38400186963,
3.5697353189849994,
5.0530914749699996
],
[
1.36278975888,
5.744939474835,
3.3294090599549997
],
[
1.9748862866699999,
6.942262174154999,
1.01031266061
],
[
7.754910041835,
1.1651780274749999,
0.214612644015
],
[
5.8778798195699995,
8.31514423509,
3.801465610965
],
[
7.313130396989999,
10.327120527735,
3.743225281125
],
[
5.749852972049999,
2.4184169618399998,
2.1349835199
],
[
7.105819018815,
0.041398601805,
6.306213673979999
],
[
4.256669821635,
10.344185114175,
5.697725329889999
],
[
2.1514007557349997,
9.036664239735,
8.661604156425
],
[
10.305609385499999,
9.009571025069999,
2.055550416975
],
[
3.897464521995,
8.418476248874999,
2.39785031475
],
[
10.427820689879999,
6.12656857494,
9.485681476589999
],
[
3.5907158459699997,
0.894182206995,
2.8976898802499997
],
[
1.9125389947949998,
3.6818543213099995,
9.923131300995
],
[
9.551976545925,
8.888346665055,
10.13441168124
],
[
10.136035363905,
2.9901230568,
8.438183299259999
],
[
6.397330924709999,
9.833043443849999,
1.09336455954
],
[
9.56697173289,
9.940386908925,
5.203669470614999
],
[
4.5743279472,
2.503495811025,
7.345497927239999
],
[
9.781488866159998,
2.426217006015,
6.079227082335
],
[
7.756289641484999,
7.910953374555,
1.6245316493999997
],
[
5.378857401555,
10.219724001134999,
8.980641881639999
],
[
8.647447341554999,
2.8008632094299997,
3.42178917498
],
[
1.8807763659299999,
4.1475541016249995,
6.741212055929999
],
[
0.33378882916499997,
1.02699520407,
9.864795460409999
],
[
8.335509248385,
4.222285953435,
10.363128078599999
],
[
1.7776141490249997,
1.1001988839599999,
7.536487580325
],
[
8.899107542325,
0.533660981535,
8.54352103869
],
[
9.956549449439999,
5.884225977959999,
1.408539405735
],
[
3.6203135646149995,
4.160586012164999,
5.064881745825
],
[
3.380220776295,
1.272871698615,
10.199327150924999
],
[
2.01686856525,
8.92030031541,
4.94293574907
],
[
10.058310842085,
5.06338541082,
5.085045125324999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_36200_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1078116312951688430085333
|
10781163129516884300853338301529989407114707685013905027932924440304924973666850357824982890756200872193115746074280197796051107445205297218135534853491352
| 2025-04-16T21:51:00
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.001511
|
[
[
-0.0334631,
0.2021025,
-0.23358835
],
[
0.10606857,
0.04957069,
0.05580373
],
[
0.13771012,
-0.35793099,
-0.26064049
],
[
0.50843068,
-0.59033635,
-0.02578128
],
[
0.07313963,
-0.15423435,
0.08046958
],
[
-0.34150873,
0.44137129,
-0.11214228
],
[
0.07837642,
-0.04540828,
0.39665725
],
[
0.19183012,
-0.06644039,
0.03254602
],
[
0.05432588,
0.14056382,
-0.08219234
],
[
-0.1790511,
0.03538084,
0.21910568
],
[
0.06811956,
-0.25354671,
-0.0553012
],
[
0.28926168,
0.14298654,
0.00522083
],
[
0.17450458,
0.08432318,
0.48872607
],
[
0.11871833,
-0.35320705,
0.09217328
],
[
0.3096714,
0.02054122,
-0.37345817
],
[
0.0707422,
0.22883037,
-0.1603224
],
[
-0.07022264,
0.18669843,
-0.03550686
],
[
0.07882465,
-0.09738772,
0.23844956
],
[
0.34169726,
-0.20459749,
0.4428095
],
[
-0.02628007,
0.3073671,
-0.01848703
],
[
0.13041651,
-0.32250109,
-0.34309712
],
[
0.02856077,
-0.06684524,
0.02603096
],
[
-0.08327456,
-0.19854487,
0.29768017
],
[
-0.3206811,
0.21893497,
0.06607204
],
[
0.31904211,
-0.13649325,
-0.12197487
],
[
0.18214942,
-0.05614417,
-0.0693124
],
[
0.05052897,
-0.11746236,
0.23256749
],
[
-0.05365601,
0.20942633,
0.19126526
],
[
0.0090317,
0.30986883,
-0.16975913
],
[
0.17827111,
-0.24756667,
0.30738721
],
[
-0.38019338,
0.12189409,
-0.05998433
],
[
-0.04725122,
-0.02793548,
0.05172962
],
[
-0.41222587,
0.39680271,
-0.17250989
],
[
0.21207301,
-0.04829727,
0.22338782
],
[
0.00764395,
-0.19491754,
-0.01585596
],
[
-0.08209306,
-0.05544248,
-0.05470336
],
[
0.0765764,
-0.13241483,
-0.23035994
],
[
0.18357187,
0.08789273,
0.1737602
],
[
-0.12743174,
0.01242187,
-0.19713527
],
[
-0.12180997,
-0.07242627,
0.04875204
],
[
-0.02655445,
-0.20972004,
0.12731738
],
[
-0.1352389,
-0.14297565,
-0.12854699
],
[
-0.1964159,
0.16226076,
-0.20658047
],
[
-0.45706138,
0.04364001,
0.47837251
],
[
0.06537205,
-0.30278474,
-0.01000561
],
[
-0.08252078,
0.14572636,
-0.37602461
],
[
-0.01120542,
0.00051776,
-0.12627552
],
[
0.17963116,
0.41699569,
0.34718141
],
[
-0.10571324,
0.31901767,
-0.15861135
],
[
-0.07109268,
0.17298564,
-0.09892499
],
[
-0.4335558,
0.14425253,
-0.45188093
],
[
-0.32267258,
-0.18370863,
-0.16539901
],
[
0.17147612,
0.15340729,
-0.01141824
],
[
-0.27459256,
-0.11651129,
-0.09768523
]
] |
[
[
0.013786229878308309,
-0.00009736522676389313,
-0.0003423889431903512
],
[
0,
0.013125357159125014,
0.00027230743123823274
],
[
0,
0,
0.014865033143541925
]
] | true
| null | null | null | null | null | 0.779528
| 0.33511
| null |
CO_4839104577503654335834896
|
483910457750365433583489688309738368004246513991751278616260995324890477901071073705014828832679881972033529716506148938671615982935112067728684064334113
|
12273863595686362541290048702545407699365476124050572202645258163173384679824364453819483497231047487299702832544049403634321786509030917085136825995699439
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.860841475354,
9.744482892836,
0.096249183202
],
[
0.114085605004,
9.823828666839999,
3.219270659108
],
[
9.917943831852,
0.074412718002,
7.035550276784
],
[
9.587965065681999,
3.494300938302,
0.122105543132
],
[
0.12216509712799999,
3.3064974119159998,
3.155210410744
],
[
0.19278621071799998,
3.001898573708,
6.899697686242
],
[
9.765604710084,
6.660141737331999,
9.645653036474
],
[
9.874002908469999,
6.6457991499619995,
3.3241055433999995
],
[
0,
6.436853954996,
6.844054402646
],
[
3.516276362826,
9.845248254067998,
9.708551981916
],
[
3.057522005972,
0.010650239617999999,
3.241533927946
],
[
3.0608669554140002,
0.015900916932,
6.614870774706
],
[
3.432513667452,
3.213722211814,
9.74268634729
],
[
3.013551305592,
3.649240584562,
3.2147346297459998
],
[
3.101681294006,
3.3296639163599995,
6.718316065758
],
[
3.579651740236,
6.5140557851439995,
0.04645211688
],
[
3.2180100995260004,
6.568249921504,
3.3188350147540002
],
[
3.37934187469,
6.74424190535,
6.279651256888
],
[
6.17138209216,
0.267179077388,
9.830736930376
],
[
6.71228126083,
9.912812262529998,
3.381694257532
],
[
6.253695640298,
0.32407299489999997,
6.572656917208
],
[
6.571972046254,
3.301931605556,
0.11164389116799998
],
[
6.85084355819,
3.339559805362,
3.228700041808
],
[
6.935975995471999,
3.119517715808,
6.450700259065999
],
[
6.508815033496,
6.886446922132,
0.131802918814
],
[
6.7127676184639995,
6.5518427956059995,
3.452722323428
],
[
6.726157341897999,
6.61689561057,
6.352952300298
],
[
1.7083460779239998,
1.5168700551179999,
1.336322190578
],
[
1.528522787002,
1.516770798458,
5.029424293193999
],
[
1.579044426942,
1.6913434120659998,
8.416815883009999
],
[
1.7744013851540001,
4.990595087802,
1.40219883582
],
[
1.556284874804,
4.987835752654,
5.05270990563
],
[
1.960547325318,
4.832965586056,
8.470126635096
],
[
1.592950285008,
8.123323865056,
1.356798839536
],
[
1.407697654784,
8.381708802368,
5.102546674616
],
[
1.813607765854,
8.132981538074,
8.33036333215
],
[
4.77796747075,
1.846114322004,
1.9585721177839999
],
[
4.612347807874,
1.7620340053179997,
4.7365278152
],
[
4.942177689054,
1.93143534694,
8.1663417015
],
[
5.097901462927999,
4.998605100264,
1.716852373686
],
[
5.016441522066,
4.906385737458,
4.837561169414
],
[
5.265198563358,
5.101802249666,
8.184019312645999
],
[
5.049245848196,
8.25051134918,
1.882571293222
],
[
5.1554703257279995,
8.342532198666,
4.627454671525999
],
[
5.009751623182,
8.395336741786,
7.990012245009999
],
[
8.342760488984,
1.49301867972,
1.857727351224
],
[
8.52679226229,
1.447976007412,
5.040044755814
],
[
8.01576934828,
1.3518657835339998,
8.240486426519999
],
[
8.314005834582,
4.998227924956,
1.790828362384
],
[
8.587656446201999,
4.694413214362,
5.084253672178001
],
[
8.321866962054,
4.819029950992,
8.433451299226
],
[
8.349450387868,
8.373500276585998,
1.814143751818
],
[
8.28138017044,
8.343703427253999,
5.139023497166
],
[
8.129785473622,
8.399654406496,
8.29214951805
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_95900_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5159792590928869371283771
|
5159792590928869371283771900822035782212737632493720200732207794670166183364528986408484599800575360734676945934448000693296633171202463328951212876907505
| 2025-04-16T16:33:06
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.280596
|
[
[
0.54220861,
-0.66084466,
-0.81279845
],
[
0.13575006,
0.2975987,
-0.08894405
],
[
0.45112956,
0.55746309,
-0.78036986
],
[
-0.49836148,
-0.43672642,
0.20425585
],
[
0.15048303,
0.09074099,
0.38339044
],
[
0.45218445,
0.12024735,
1.13381025
],
[
0.26939285,
-0.28430177,
-0.11361184
],
[
0.43999056,
0.13039398,
0.05337401
],
[
-0.16394714,
-0.13235274,
-0.11121456
],
[
-0.07772816,
0.31347436,
0.37437785
],
[
0.08112107,
-0.42479664,
-0.01744355
],
[
-0.00180643,
-0.24867498,
0.10402476
],
[
0.40577322,
-0.46903795,
-0.24295337
],
[
0.3017658,
-0.28187099,
-0.07478731
],
[
-0.7725317,
-0.03095479,
0.31978416
],
[
-0.1479339,
-0.09585263,
-0.11379015
],
[
-0.23258034,
0.40515144,
0.21785337
],
[
-0.0887138,
0.44488694,
-0.14554539
],
[
-0.05558986,
-0.55887852,
-0.34177173
],
[
-0.05673911,
0.58951894,
0.42194515
],
[
-0.13004728,
0.13518488,
0.02521826
],
[
-0.13987149,
0.55355084,
0.08790974
],
[
0.07785778,
-0.00116535,
-0.09103668
],
[
0.02630723,
-0.17853373,
0.09143152
],
[
0.07089797,
0.41709966,
-0.44198294
],
[
0.13315598,
0.32799455,
0.47372186
],
[
-0.51765739,
0.21284956,
0.48091428
],
[
-0.03451791,
0.34627995,
0.22601304
],
[
0.1683499,
0.15080213,
0.25274748
],
[
0.32762138,
-0.19989522,
-0.55016606
],
[
-0.34747739,
-0.06722602,
-0.18179482
],
[
-0.108737,
-0.32951984,
-0.15071738
],
[
0.3014345,
0.0599479,
0.13830876
],
[
-0.2535427,
0.19972871,
0.09240158
],
[
-0.64008333,
-0.39531105,
0.6307375
],
[
-0.60223005,
-0.20808128,
-1.0918988
],
[
0.0714648,
-0.11933238,
-0.01426694
],
[
-1.13501811,
-0.69626175,
0.03726828
],
[
-0.20781939,
-0.40170089,
0.1484885
],
[
-0.23917376,
0.08705227,
0.22136779
],
[
0.44780667,
-0.51960923,
-0.38695528
],
[
-0.36620238,
0.18103215,
0.0519563
],
[
0.11776533,
0.07193525,
-0.14751211
],
[
0.33874278,
-0.12948603,
-0.04486479
],
[
0.26637128,
0.14860524,
0.71953016
],
[
1.06018789,
0.52842822,
-0.29610534
],
[
-0.06211273,
0.31904489,
0.58508606
],
[
-0.59287669,
-0.01021659,
-0.09686338
],
[
0.45934376,
0.02795582,
-0.75732074
],
[
-0.17294784,
0.32554905,
-0.2432657
],
[
0.10430755,
0.30580172,
-0.22227147
],
[
0.29859743,
-0.14568125,
0.13272086
],
[
-0.08804084,
-0.61333264,
-0.1989317
],
[
0.23427677,
0.2913268,
0.15054656
]
] |
[
[
0.023959896307082604,
-0.0009105212690418507,
0.004036706537866365
],
[
0,
0.013446381716169903,
-0.00018562565833191318
],
[
0,
0,
0.015656205991493644
]
] | true
| null | null | null | null | null | 1.332079
| 0.56185
| null |
CO_3628002201907598750216017
|
3628002201907598750216017909464892089356330258840379199908087687940204024206617159266166016646345137090022420316893973444378677647304417960196604797697962
|
6193949848486673931369494648258292742207601805439734564069831215073907186870481633081377105875700361728559304047623501977788732626439776611697473583347293
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
7.9262894692899994,
1.284589619386,
4.26828452165
],
[
5.198686675492,
5.773948499854,
9.17732041193
],
[
2.4312819610339997,
6.553430902166,
6.338053875632
],
[
5.061573525367999,
3.8978288895319997,
6.63158559625
],
[
0.712325346156,
2.194743414588,
7.160841958701999
],
[
1.585684697496,
5.7608565464,
3.5298050455839998
],
[
3.321167546264,
2.074632930322,
9.585295061527999
],
[
7.296019603956,
8.296050304787999,
1.1653029653979998
],
[
7.859023230808,
2.137382990774,
6.885097031556
],
[
5.464505936638,
9.643747308602,
2.6049910417
],
[
3.3860615505719998,
2.5461219166539997,
4.033324156098
],
[
4.3240270619059995,
8.7648593613,
0.134562253962
],
[
3.092380944964,
4.579096826774,
8.36976822617
],
[
3.0635171082359998,
8.864294683288,
7.75164737602
],
[
5.996998066206,
2.3314099097420002,
4.561458918292
],
[
1.595084303198,
8.038687711074,
1.677159635352
],
[
9.68352937793,
3.231707518606,
4.58307701884
],
[
9.052743377964,
4.057225159825999,
8.42098466273
],
[
6.698305923102,
1.40939494367,
1.020179802812
],
[
8.84143587449,
0.052020415506,
8.548966200134
],
[
2.238972182284,
3.9542563007419997,
5.731992709672
],
[
2.9452031695159997,
0.214801337906,
1.8891619354459999
],
[
4.62322633781,
2.810243888914,
1.70403833888
],
[
3.377118525506,
4.935408384842,
1.665238910486
],
[
2.316273269092,
6.441618274675999,
0.073966063032
],
[
7.026150671081999,
3.5482965613419997,
2.4835405925239997
],
[
7.711527834047999,
6.687506798494,
7.802625596595999
],
[
5.027131464348,
6.653293027792,
6.328028952972001
],
[
1.343121271788,
0.284112263584,
9.267961593842
],
[
7.458482905044,
5.422808213772,
0.874242735614
],
[
1.4768596954720001,
3.514886769586,
0.14403133932599999
],
[
1.302465743852,
2.543928344468,
2.6654681246379996
],
[
9.367674834478,
7.157377901268,
9.80993273444
],
[
9.683956181568,
0.165252413234,
1.646489327412
],
[
0.979752565194,
5.662652006996,
7.781067050044
],
[
0.51325618886,
5.091211564043999,
1.8639110411420001
],
[
0.538080279526,
8.32009026784,
7.487406295768
],
[
8.257499018044,
9.261579390604,
6.126934959812
],
[
0.103703358368,
8.409748808818,
3.7485071702279997
],
[
8.603448180808,
5.699257863203999,
3.3224777341759997
],
[
7.058111315602,
5.067191452324,
5.861492873974
],
[
2.7930129327379998,
9.591180981466,
4.707971674118
],
[
5.288275736808,
1.0884584592259998,
8.15462941562
],
[
3.509387950622,
7.541610357793999,
3.493417554028
],
[
6.783636873704,
7.495644598548,
3.78148023268
],
[
0.214771560908,
0.32750727533599994,
5.596517294438
],
[
6.408248185583999,
3.31398136408,
8.765921407561999
],
[
5.519275761626,
6.5411230763259995,
1.915584058338
],
[
9.255266667028,
6.45024367843,
5.997067545868
],
[
3.2884525511279996,
1.3935337294019998,
6.7746342946419995
],
[
4.69488964633,
4.887953775696,
4.179787283594
],
[
8.816065872194,
2.6835030597599996,
0.590596978332
],
[
6.5831384205039996,
9.154868555438,
8.76371790971
],
[
5.333030564802,
9.223047955192,
5.582581659374
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_85500_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5182387844396791038558918
|
5182387844396791038558918223111979346512424734375219738192500081418105193249291679140244193813322937204361460645692861809903052891629337068902658517398889
| 2025-04-16T20:44:11
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.044065
|
[
[
-0.10713479,
0.14460851,
-0.1983009
],
[
0.26786689,
-0.02038957,
0.156737
],
[
-0.05577905,
-0.03753864,
0.01090222
],
[
0.13145167,
0.20603851,
0.02406709
],
[
-0.23989976,
-0.09934961,
-0.44174578
],
[
0.02091022,
-0.21974381,
-0.13644829
],
[
0.03618416,
-0.05239144,
0.13317519
],
[
0.09094988,
0.02677293,
-0.07101356
],
[
-0.07103648,
-0.17471615,
-0.13515016
],
[
-0.03433757,
0.10121681,
0.05331185
],
[
-0.36053648,
-0.29673125,
0.06808372
],
[
0.2631838,
-0.14341744,
0.09879374
],
[
0.03476599,
0.01220388,
0.29066712
],
[
0.01436387,
-0.091743,
-0.05641976
],
[
0.07836829,
0.01858174,
0.16981688
],
[
-0.21608805,
-0.09193496,
0.43504963
],
[
-0.14379447,
-0.2787354,
-0.00361203
],
[
-0.06292456,
0.01289402,
0.17586283
],
[
-0.02889467,
-0.07103081,
-0.31989202
],
[
-0.20664424,
0.22116377,
0.23335079
],
[
-0.14197672,
-0.32565886,
0.04814845
],
[
0.12276276,
-0.05890928,
-0.02620894
],
[
0.07218301,
-0.12279767,
-0.09015655
],
[
0.01070805,
0.02667701,
0.31164785
],
[
-0.24764859,
0.23262181,
0.22543488
],
[
0.21982696,
-0.14219644,
0.26241167
],
[
-0.17049462,
-0.19876907,
-0.01744902
],
[
0.2262874,
0.16196523,
0.33362445
],
[
0.21821486,
-0.13533034,
0.10270954
],
[
-0.21141519,
-0.04247975,
0.06109606
],
[
0.07687998,
-0.07457235,
0.08789567
],
[
0.24052148,
0.32034987,
0.24881347
],
[
0.13819484,
-0.17699137,
-0.04553948
],
[
-0.11852958,
0.02580813,
-0.11109876
],
[
-0.2309466,
-0.12949205,
-0.24192185
],
[
-0.01790863,
0.09914801,
-0.04851158
],
[
0.34252133,
0.26088296,
-0.3285575
],
[
0.18543565,
0.20126885,
-0.04450806
],
[
-0.12909147,
0.03784728,
0.14363785
],
[
-0.31315806,
0.07784006,
-0.00016922
],
[
-0.1210196,
0.15655207,
-0.02871703
],
[
0.22932465,
0.03861497,
-0.43039491
],
[
-0.21198146,
0.11300435,
-0.3075133
],
[
-0.03210655,
0.21994835,
0.10071753
],
[
0.3643186,
0.1110831,
-0.30933641
],
[
0.17136702,
0.16306197,
0.03962667
],
[
0.26776037,
-0.05266411,
-0.00922358
],
[
-0.05603135,
-0.07959421,
0.05929657
],
[
-0.16649786,
-0.08177867,
-0.11067519
],
[
0.28657814,
0.22847179,
-0.14642197
],
[
-0.13737193,
-0.10984812,
-0.08692134
],
[
-0.14138417,
-0.20181553,
-0.24738317
],
[
-0.14982989,
0.00881595,
0.15722402
],
[
0.01353251,
0.28317795,
-0.0388124
]
] |
[
[
-0.004666279667885165,
0.0004554001291291343,
0.0001862956031969581
],
[
0,
-0.0035758019344579867,
0.0002333357291241283
],
[
0,
0,
-0.004304572249067236
]
] | true
| null | null | null | null | null | 0.5416
| 0.282097
| null |
CO_5562452257922167308055493
|
5562452257922167308055493993717140048161469419551371980201523180105731895969736133381565140308688432429596532531982156281914136869097289854478626879369740
|
265610395852996763440818706162582503197523454473306060111135740852137208345813550677145533008434309568215315212722065800711690381553465031070550342877048
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
0.09504380358,
10.39449805218,
0.058696658955
],
[
10.389722514929998,
0.15551271747,
3.37808770299
],
[
10.606638029129998,
0.0643105683,
7.151207847299999
],
[
10.41992513496,
3.33245479149,
10.535249053394999
],
[
10.591271411489998,
3.7416971092049995,
3.9127993027199994
],
[
0.09610503407999998,
3.85973777772,
7.17340878936
],
[
10.551645064619999,
7.227329911065,
10.545532376939999
],
[
10.586283628139999,
7.034090449319999,
3.7229451662699997
],
[
10.587567717045,
7.43553272286,
7.312376923334999
],
[
3.5577540266399996,
10.508569718625,
0.09200868435
],
[
3.5506437822899994,
0.030085884674999997,
3.6132457694849993
],
[
3.13220059614,
0.308149500285,
6.995822477489999
],
[
3.548298462885,
3.3120261043649997,
10.33814671263
],
[
3.350251626975,
3.6605129759549997,
3.552543384885
],
[
3.3761774880899993,
3.488190367365,
6.666448367205
],
[
4.010082302654999,
7.202497117365,
10.399793592375
],
[
3.7725364675349997,
7.186525598339999,
3.5847941797799994
],
[
3.7330374683249996,
6.86730746394,
6.863709892545
],
[
6.984605271104999,
0.054706432274999994,
0.41534439309
],
[
7.32412474497,
10.404813212639999,
3.45078199224
],
[
7.411379116679999,
0.15394209633,
6.91066934217
],
[
6.876678129255,
3.379753834875,
0.03489325884
],
[
6.84758980125,
3.451556690505,
3.570478180335
],
[
6.692246880659999,
3.410794827,
6.851781661725
],
[
7.3542212419499995,
6.730143421815,
10.487790825434999
],
[
7.19928158895,
7.056386902124999,
3.3224898370949996
],
[
7.2929882421,
7.3754458519499995,
7.172145925064999
],
[
1.5025962649499998,
1.680957275085,
1.4906043602999999
],
[
1.36185587604,
1.8338593655249997,
5.148252013905
],
[
1.8141735397499998,
1.85711092578,
8.792708572395
],
[
1.7571854619,
5.449556577465,
1.52723803716
],
[
1.6204140750599998,
5.362206695009999,
5.162801484059999
],
[
1.7538744227399998,
5.58457693398,
8.938988584515
],
[
1.9240427334149999,
8.73694090962,
1.9683172698749998
],
[
2.067096604815,
8.9077565709,
5.560794758475
],
[
1.9682960452649998,
8.760054509909999,
8.914633344539999
],
[
4.923249923295,
1.577614648995,
2.122047120105
],
[
5.178635043119999,
1.372754713275,
5.329531407914999
],
[
5.41554413994,
1.5029783079299999,
8.604870773895
],
[
5.558926992795,
5.214791166255,
1.71821707794
],
[
5.460741946934999,
5.295593256525,
5.139157268519999
],
[
5.139061757775,
5.127727816035,
9.030891145815
],
[
5.54102403426,
8.737227441855,
2.025581267655
],
[
5.527068853184999,
8.707035434129999,
5.21938629432
],
[
5.039751807585,
9.005676309135,
8.74275645276
],
[
8.682722643375,
1.7632769249699998,
1.7970665040899998
],
[
8.603215254315,
1.9944553770899998,
5.253664039469999
],
[
8.7857150634,
1.9681899222149997,
8.688654921869999
],
[
9.11047282101,
5.223992034689999,
1.9114247027699998
],
[
8.47167573384,
5.161878213524999,
5.56634499399
],
[
9.016798004775,
5.33219509647,
8.88413357997
],
[
9.105325853084999,
8.846343161864999,
1.9320231867749997
],
[
9.118007557559999,
8.912256188219999,
5.16462680052
],
[
8.67708750942,
8.870263297334999,
9.090574749135
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_50900_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1081739302968675031518520
|
10817393029686750315185207424378184131122239587904878317388023161314463463627299535916324425467033444803996105151440462112062159511514584493049129476721368
| 2025-04-16T18:26:37
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.797589
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.001479258821550269,
0,
0
],
[
0,
0.001405563276085972,
0
],
[
0,
0,
0.001405563276085972
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5779149929418201659337083
|
5779149929418201659337083688986156801119869306007140326478536666849608496904888182151560528909963772306514083114801273818257821999453566626046654853977262
|
5779149929418201659337083688986156801119869306007140326478536666849608496904888182151560528909963772306514083114801273818257821999453566626046654853977262
|
[
[
3.40964,
0,
0
],
[
0,
3.426817,
0
],
[
0,
0,
3.426817
]
] |
[
[
0,
0,
0
],
[
1.70482,
1.7134085,
1.7134085
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_1_strain_-0.005"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5161052889577195025226527
|
5161052889577195025226527835915897765045919201042704724001033703518876670348790223781255098039070796084219418733237954895413308219550279839025355660595575
| 2025-04-16T21:51:00
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -97.779397
|
[
[
0.30575349,
-0.18600588,
0.03492731
],
[
0.02843009,
0.1312093,
-0.02473243
],
[
0.26926653,
-0.07416247,
0.42847012
],
[
-0.29972569,
0.22970069,
-0.08251305
],
[
0.26359578,
0.20004261,
-0.16421226
],
[
0.36717775,
-0.21887029,
0.0151601
],
[
0.23623335,
-0.19123753,
0.15651913
],
[
0.12969532,
0.03154608,
-0.37533026
],
[
-0.35597374,
0.46341944,
0.04640397
],
[
-0.16441811,
-0.10983882,
-0.05377105
],
[
-0.15400199,
-0.02426709,
0.02484717
],
[
-0.05174384,
0.05236047,
-0.07997289
],
[
0.12942539,
0.16068509,
-0.02729917
],
[
0.1005121,
-0.03358303,
-0.14824746
],
[
0.22148349,
0.00524459,
0.16646213
],
[
-0.07428112,
0.34395735,
0.42654872
],
[
-0.07318607,
0.27357035,
-0.23502887
],
[
0.12758078,
-0.33871651,
-0.09078693
],
[
-0.24765816,
0.0721772,
0.19305868
],
[
-0.00025006,
-0.25380382,
0.22800293
],
[
0.12729485,
0.1172267,
0.15905676
],
[
0.05721882,
0.05200042,
0.14708534
],
[
-0.17612921,
-0.04185759,
0.14925039
],
[
0.17265613,
-0.12595695,
-0.10780331
],
[
-0.05305763,
0.0574475,
0.20667686
],
[
-0.05545208,
0.04002291,
-0.07311056
],
[
0.02652484,
-0.2099962,
0.33961585
],
[
0.14842364,
-0.03056601,
-0.36623419
],
[
-0.09214061,
-0.07111027,
0.16849324
],
[
-0.07551767,
-0.12389509,
-0.32965153
],
[
-0.4544405,
-0.29043468,
0.34218026
],
[
-0.38497994,
-0.24200802,
0.17931559
],
[
0.07317042,
0.07598342,
0.07335794
],
[
0.16607597,
-0.3104475,
0.01133339
],
[
0.66519329,
0.10084063,
-0.35776419
],
[
-0.06295176,
0.2222873,
-0.19996486
],
[
0.00880509,
-0.46271698,
-0.1105789
],
[
0.01940048,
0.14743083,
-0.12020588
],
[
0.01356164,
-0.0831051,
0.15794481
],
[
0.21112614,
0.32090946,
0.14142154
],
[
-0.03277734,
-0.23206488,
-0.48343622
],
[
0.0504028,
0.10333369,
0.07038031
],
[
0.13160875,
0.24591399,
0.22312331
],
[
-0.32421518,
0.13355313,
0.09475738
],
[
0.04255711,
-0.03266835,
-0.04647033
],
[
-0.6075252,
0.01004155,
-0.1617304
],
[
0.11915027,
0.29096468,
-0.60376089
],
[
0.24743424,
0.03533159,
-0.21676404
],
[
-0.16394822,
-0.17595198,
-0.06787194
],
[
-0.12913399,
0.1843256,
0.23361714
],
[
-0.07669507,
0.00128204,
0.18098749
],
[
-0.09857504,
-0.08029991,
-0.090921
],
[
-0.25098036,
-0.15924363,
0.01916477
]
] |
[
[
0.002278882054949032,
0.0001735882026921161,
-0.0004715894491224872
],
[
0,
0.002676791094266853,
-0.0005104920764550955
],
[
0,
0,
0.0023143252197429646
]
] | true
| null | null | null | null | null | 0.762001
| 0.328903
| null |
CO_5675172365184518276864850
|
567517236518451827686485053574977942561730866285804744715655631753960299938689132415010678049627088715472694746205086384241766828901219499877414409167903
|
13101579043556595655480835441387952318709419857586816147147519486361438736709622219590020351193782015705485243312371147118413131034621332825271062781570114
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.122245139560999,
10.159223921808,
10.258512517566
],
[
9.935932526088,
10.158946349631,
3.4315734219959997
],
[
9.823443831246,
0.221697925815,
6.6382311370139995
],
[
0.15654042737699997,
3.2670142428389997,
10.251624615395999
],
[
10.099669269165,
3.5470023258239998,
3.377087031696
],
[
9.88619570415,
3.439170675285,
7.25265257148
],
[
9.917869773681,
6.836726084922,
10.234816078010999
],
[
10.124404034270999,
6.832356893247,
3.640246016394
],
[
1.1737602124739999,
7.949173687631999,
7.989575860062
],
[
3.2639506684410002,
10.202607425027999,
0.023974011732
],
[
3.5427667800119993,
0.195349129902,
3.440167879032
],
[
3.388087114266,
10.063831616979,
6.8259007700189995
],
[
3.1520685202079997,
3.074224945236,
0.012058969022999999
],
[
3.041697598272,
3.2583067008419997,
3.448752055617
],
[
3.1783864747679997,
3.520612408107,
7.0093142963099995
],
[
3.2830723073009995,
6.85716362151,
9.757350811767
],
[
3.3912843345269996,
6.561374485337999,
3.6381488043899997
],
[
5.127302973092999,
8.924767926629999,
8.572230700937999
],
[
6.941812855043999,
9.846903820427999,
0.212219349993
],
[
6.885290935445999,
0.11184102642899998,
3.387727298481
],
[
6.7366870162409995,
3.379687985799,
10.092483233915999
],
[
6.614267405733,
3.224987759151,
3.340457784783
],
[
7.037585536559999,
3.310737000942,
6.79321921629
],
[
6.616426300442999,
6.960656921727,
0.076476274989
],
[
6.823310096367,
6.752344143114,
3.3565980928529995
],
[
6.407332207553999,
6.7492702882649995,
6.907805123135999
],
[
1.4161629666029998,
1.587188549439,
1.6422095231909999
],
[
1.5132721067489998,
1.899847905702,
5.5373079198749995
],
[
1.6253701444529998,
1.442110824927,
8.36129640732
],
[
1.6427235457409999,
5.32856336232,
1.852835403279
],
[
1.704714665271,
5.285621918493,
5.090910176553
],
[
1.680740653539,
5.161238741844,
8.503752616827
],
[
1.5962970290249998,
8.365891768916999,
1.7314335574199997
],
[
1.5158422194989998,
9.033103319268,
4.99290663717
],
[
3.135445030941,
6.787287396063,
6.886257297839999
],
[
5.206554969852,
1.408308702039,
1.57465667967
],
[
4.913027532899999,
1.9764681070049999,
5.450129695395
],
[
5.109959852256,
1.498447696407,
8.625277828098
],
[
4.824214716710999,
5.086397058564,
1.558876187385
],
[
4.857430853892,
4.748005733447999,
5.0526668988329995
],
[
5.030882623164,
5.126747828739,
8.919442653012
],
[
4.775649866186999,
8.295871617156,
1.70131183599
],
[
4.927193994377999,
8.320863393537,
4.863537441786
],
[
7.059524018994,
10.146373358058,
6.396198479121
],
[
8.495672182341,
1.76906000808,
1.6905173624399998
],
[
9.011339604501,
2.001213152562,
5.038325669688
],
[
8.22672530373,
1.3112715250499998,
9.098990729727
],
[
8.204858784453,
5.004400181387999,
1.7773152102329999
],
[
8.633697517467,
5.235710328888,
5.32280630976
],
[
8.521887332391,
5.3950367584859995,
8.319855909339
],
[
8.634684440763,
8.396291062524,
1.712394162168
],
[
8.935675485141,
8.090252316705,
5.709628839536999
],
[
8.548739870402999,
8.60484029151,
8.478729999093
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_15_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5200446890270107603005268
|
5200446890270107603005268703195806502851947321651672204470976770377883209336885931979510553894874317553797747198323809465646844877687464543118551077266315
| 2025-04-16T19:05:56
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.733024
|
[
[
-0.25607461,
-0.28773155,
-0.37699491
],
[
-0.48997259,
0.35935136,
0.05924762
],
[
-0.25093425,
0.04353504,
0.33719341
],
[
-0.17628484,
0.20574252,
-0.2377064
],
[
0.06389216,
0.15059635,
0.43203375
],
[
0.12405162,
-0.17233097,
0.01804887
],
[
0.06655077,
-0.3009667,
-0.10383391
],
[
-0.08690441,
0.08525971,
0.3307261
],
[
-0.07379771,
0.25047369,
-0.09217824
],
[
-0.47361627,
0.53153625,
-0.38220559
],
[
-0.39849318,
0.23273264,
0.29538029
],
[
0.14046495,
0.2282391,
0.2485031
],
[
-0.05849387,
-0.48014364,
0.01891584
],
[
-0.16004058,
0.15682654,
-0.24751212
],
[
0.51277025,
-0.16241026,
-0.68755281
],
[
-0.29362769,
-0.30319405,
0.32805914
],
[
0.47134841,
-0.31104904,
0.34634636
],
[
0.21844793,
-0.04157994,
-0.05881186
],
[
0.04998917,
-0.30179677,
0.08640706
],
[
0.3355264,
0.14222225,
-0.23624722
],
[
-0.19497485,
0.17310398,
-0.7621161
],
[
0.2742435,
-0.33997509,
-0.16922686
],
[
0.00195993,
0.03727345,
0.12190254
],
[
-0.02872088,
-0.47902588,
-0.36199946
],
[
0.3014138,
-0.13390148,
0.25602257
],
[
-0.00170776,
-0.32557935,
0.42422174
],
[
0.13378691,
-0.35763784,
-0.28040121
],
[
-0.22191367,
0.05140803,
0.45905342
],
[
-0.11467416,
-0.19136095,
-0.37187478
],
[
-0.68671429,
0.324494,
-0.17187782
],
[
-0.21193209,
-0.03532492,
0.55393989
],
[
0.13686146,
-0.27053578,
-0.14216583
],
[
-0.00544351,
0.11378613,
-0.03477149
],
[
-0.00498709,
-0.10248263,
0.13443095
],
[
0.20371341,
-0.30722274,
-0.32348851
],
[
0.21220015,
0.13134088,
-0.39646889
],
[
0.11559849,
0.445134,
0.28099993
],
[
0.14002008,
-0.29327864,
-0.03735975
],
[
0.45335294,
0.32088779,
-0.32548163
],
[
-0.1059153,
-0.03963887,
-0.09368622
],
[
-0.07041711,
0.2379969,
0.09687204
],
[
0.25445927,
0.08066583,
0.08342541
],
[
0.2189533,
-0.08175076,
0.21320632
],
[
-0.44254401,
-0.15679006,
-0.11631056
],
[
0.09398285,
0.24457618,
0.07117285
],
[
-0.25689224,
0.07138761,
0.05665318
],
[
0.4016792,
0.03727116,
-0.11915573
],
[
-0.14496168,
0.19322392,
0.56150468
],
[
0.63890601,
0.00349019,
0.53592803
],
[
0.20738421,
0.27334003,
0.06816052
],
[
0.12225056,
-0.22579157,
-0.29573842
],
[
-0.11184479,
0.12191524,
-0.22791191
],
[
-0.11750589,
0.3687708,
0.21388602
],
[
-0.4544184,
0.08491795,
0.0208366
]
] |
[
[
0.007193052083262556,
0.0016353227765186975,
0.0006793437851168525
],
[
0,
0.004796376897674926,
-0.002688050046473378
],
[
0,
0,
0.007340021329313858
]
] | true
| null | null | null | null | null | 0.872949
| 0.441186
| null |
CO_5643630275201783021357132
|
5643630275201783021357132385285269996997988230343781538920863518093151692522120692707330431511686877716605164881805621474810554432849622688439074898735606
|
11752482259150531145879595657792865337580221286296454689200988478852819291723756648397932658045262682084764462005013287732444642937715704240282722547647266
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
3.231947624478,
6.458035391886,
7.397185432089
],
[
10.159779066161999,
9.168085640898,
8.849350538093999
],
[
5.598558846933,
9.330033585500999,
9.350419719833999
],
[
2.114606527092,
6.930864174728999,
2.0892343740239996
],
[
7.439664255620999,
0.5836828859759999,
2.5490069840969998
],
[
6.130274053103999,
2.8973703466829996,
4.55876319144
],
[
8.538582784814999,
1.0333909345199999,
4.895540485749
],
[
9.367022648198999,
3.8991591748289993,
9.811425984027
],
[
7.9416175561469995,
8.283535075956,
5.246124425751
],
[
4.9366931311019995,
3.7338598032,
6.950540957943
],
[
4.604377552527,
8.847448654658999,
6.730744915562999
],
[
2.526451674603,
7.981793558654999,
4.524580691864999
],
[
2.968408263093,
9.897792052878,
2.4339687374069996
],
[
2.201435216238,
5.201075489469,
4.694393181483
],
[
0.844014746649,
7.553191276013999,
7.59663646194
],
[
5.1412638255509995,
4.326682010114999,
9.746638581825
],
[
2.1405955072199996,
9.258892864580998,
9.853894527108
],
[
7.172670662699999,
3.7329551235119998,
8.255274116157
],
[
6.4186098623009995,
7.002703966316999,
7.420491214505999
],
[
9.779464061868,
5.185408082145,
2.652438601608
],
[
8.858901077073,
6.3413625534869995,
8.621679670248
],
[
5.637532036674,
9.361954385856,
4.3939058792039996
],
[
9.359158103183999,
7.568498867553,
1.3503166779479998
],
[
5.9507054154870005,
8.625308669451,
1.9357472405939997
],
[
9.347592595809,
3.362581315335,
4.34698590084
],
[
2.407301247513,
2.834896045956,
5.558629575249
],
[
10.013827503315,
6.823423181328,
5.322878272916999
],
[
7.141531176621,
6.231916872141,
0.06850892546399999
],
[
9.638148982421999,
2.389783359009,
1.9585287200100001
],
[
4.1945782147649995,
0.8339399046689999,
4.967390557788
],
[
4.668609810375,
1.4957028159899999,
7.9952917908179995
],
[
7.738887062427,
9.669288468501,
7.833456931175999
],
[
7.2157868741939994,
6.023583532625999,
3.3434596764749998
],
[
0.44694260722499995,
1.5853997509649997,
9.587147665010999
],
[
4.856546735106,
6.440250211656,
5.116529060445
],
[
6.666430414106999,
1.5956390801609999,
10.152860322639
],
[
7.626614257055999,
4.619284206476999,
5.740141218105
],
[
10.198094307039,
9.929116587075,
2.7873386796299995
],
[
6.571983910769999,
3.4095218546009995,
2.060911731519
],
[
2.27701709199,
0.650495537025,
7.613352475265999
],
[
5.004225413721,
0.972962443542,
1.902798395139
],
[
3.9314192300669997,
3.2967247462289997,
3.2028333872459998
],
[
8.903189259981,
1.903055406414,
7.352465470238999
],
[
2.339285783697,
4.238845836771,
1.381014104634
],
[
3.1333889407409994,
1.614575670903,
0.12861872246099998
],
[
0.9635044286219999,
10.047115603653,
5.467441974879
],
[
6.32720637246,
1.039004060766,
6.4479399890039995
],
[
4.289477057946,
6.8173782761399995,
9.546077263266
],
[
0.6759088118969999,
6.1607247489659995,
9.797280083451
],
[
4.5807633565799994,
5.711746612443,
2.1197878743959997
],
[
2.257165541109,
4.098486839268,
8.897164915694999
],
[
8.407280864642999,
9.839512176159,
0.418136783523
],
[
0.271074931968,
4.066905293796,
6.864534704876999
],
[
1.8370240696409998,
1.8076219797809998,
3.104912091471
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_97900_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1084422274118016690474225
|
10844222741180166904742255887971269841873942674043200950253072378449525067649651540755877536741208472157954772593375264284303022694695760008685834679584028
| 2025-04-17T18:37:27
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.245585
|
[
[
-0.20029978,
-0.10465677,
-0.23502604
],
[
-0.05383624,
-0.18799038,
0.21665741
],
[
0.40984501,
-0.38779372,
-0.42033761
],
[
-0.18927146,
-0.03612911,
-0.01327597
],
[
-0.02410126,
-0.01747857,
0.14526865
],
[
-0.20418657,
0.0395374,
-0.20990863
],
[
-0.19237522,
-0.05063535,
0.0978562
],
[
-0.20667783,
0.02721764,
-0.1562366
],
[
-0.04613766,
-0.07510014,
-0.0388617
],
[
-0.29380679,
-0.01344563,
0.29862405
],
[
0.2711798,
-0.27397822,
-0.04957685
],
[
-0.36913658,
0.24677248,
-0.0133411
],
[
0.09351115,
-0.11495444,
-0.35750309
],
[
0.18310098,
-0.01440155,
0.08896985
],
[
-0.02914602,
0.20522055,
0.13895063
],
[
-0.11560269,
-0.14235337,
-0.29917772
],
[
0.0154409,
-0.15052623,
-0.00426782
],
[
-0.38121278,
-0.08890194,
0.21679064
],
[
-0.06556316,
0.14348718,
0.13627117
],
[
-0.03778031,
0.04278301,
-0.33853435
],
[
-0.3966546,
0.30706471,
0.13364099
],
[
-0.02848542,
-0.09165124,
-0.20081708
],
[
-0.09725479,
0.06528576,
-0.24088678
],
[
0.16102211,
0.31313289,
0.20167915
],
[
0.14277364,
0.12404844,
0.00965641
],
[
0.15530006,
0.041003,
-0.32067919
],
[
-0.29932361,
0.06754867,
-0.13902431
],
[
0.27202802,
0.40676633,
-0.23723966
],
[
-0.28360829,
-0.02771808,
-0.01187567
],
[
0.08121363,
-0.12612933,
0.07913163
],
[
0.02186389,
0.19940476,
0.15434943
],
[
0.1078052,
0.18838599,
-0.00302946
],
[
0.01587171,
-0.02338441,
0.18960175
],
[
-0.12040014,
0.18977853,
-0.00670768
],
[
0.31053195,
0.25794851,
0.00353038
],
[
0.00262782,
0.05637968,
0.05619374
],
[
0.20767872,
-0.1377925,
0.07573593
],
[
0.17087319,
0.00124131,
-0.28358393
],
[
0.02986257,
-0.20285514,
0.17576161
],
[
0.00771252,
0.08190456,
0.05262311
],
[
0.01255516,
-0.03771766,
0.04160748
],
[
0.16849627,
-0.28678907,
-0.15539238
],
[
-0.04562595,
0.13582617,
0.55711663
],
[
0.14901132,
0.33458529,
-0.08106111
],
[
0.26051276,
-0.58790709,
-0.05790175
],
[
-0.12173801,
-0.01068328,
-0.07092847
],
[
0.44491609,
-0.0729916,
0.28789674
],
[
-0.37473806,
0.4521421,
0.3389451
],
[
0.05195116,
0.06231851,
-0.19469421
],
[
-0.01051443,
-0.0902967,
0.10042379
],
[
0.16535585,
-0.32761792,
0.17534644
],
[
0.16568889,
0.05839235,
0.06231401
],
[
0.05615409,
-0.17504653,
-0.23045164
],
[
0.05259316,
-0.19124985,
0.33537788
]
] |
[
[
0.003028095228088851,
-0.0005516643973737855,
0.0002283566338755553
],
[
0,
0.0023916895055469283,
-0.0011375502465452028
],
[
0,
0,
0.003982331833561605
]
] | true
| null | null | null | null | null | 0.703591
| 0.310339
| null |
CO_1076677418618662071160194
|
10766774186186620711601945863050460601021786196282369929633166894839322177737822169537588577578565471535671873378022255328261207608101427007608194194539309
|
13252763738284390516310714053027158388443688730334815192500309698129234756965362890928030267270750930356977136807212232347563266048830635719326028252939626
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.039610577703,
0.030121721429999998,
0.019491735096
],
[
10.186590482369999,
10.168065109668,
3.296868672543
],
[
10.216547716584,
0.390173956803,
7.232132791283999
],
[
0.020930998236,
3.3978535427159997,
0.005715930755999999
],
[
0.091218441723,
3.227177495214,
3.108057909477
],
[
0.16843490918399998,
3.455639957787,
7.009920842918999
],
[
0.046251749049,
6.85284583209,
10.055093233629
],
[
0.328265080881,
6.936251131053,
3.519574082556
],
[
0.06830331644399999,
6.680607156035999,
7.0182480082289995
],
[
3.8616560895809995,
0.404803038576,
9.802708161578998
],
[
3.082870804527,
10.186528799663998,
3.6569209079159997
],
[
3.677810784348,
10.202216767889999,
6.841013032988999
],
[
3.387007666911,
3.5771034863519997,
0.486604587183
],
[
3.096821376534,
3.289939648569,
3.3461531546370002
],
[
3.376932824931,
3.219055938924,
6.729511261442999
],
[
3.5000103843029997,
7.0106507549399995,
0.18662102700299998
],
[
3.352598997414,
7.137347033064,
3.44785765638
],
[
3.6133009543229995,
6.833734473680999,
6.720238294641
],
[
7.127909579045999,
0.042797517513,
9.890914431158999
],
[
6.6213300755699995,
9.952494332649,
3.737612167815
],
[
7.112560865703,
10.186518519213,
6.596728956327
],
[
6.849021504317999,
3.6230057000669995,
0.43416400663199994
],
[
6.648686355680999,
3.4152686267099996,
3.5478556032569997
],
[
6.79363043433,
3.306357528816,
6.385938589023
],
[
6.826281146705999,
6.705516688809,
10.168589412668998
],
[
6.729912199031999,
6.792993046368,
3.988650500784
],
[
7.009900282017,
6.746330079278999,
6.915443498229
],
[
1.649971263696,
1.2252138697289998,
1.763323516422
],
[
1.688790246672,
1.612817713782,
5.247121629497999
],
[
1.85181763863,
1.9611913568189998,
8.675405307174
],
[
1.589162396031,
5.216897103557999,
1.575006215004
],
[
1.6541656877039999,
4.95240166023,
5.102886901968
],
[
1.9334855413739997,
5.145283481892,
8.459639201585999
],
[
1.79609759421,
8.532291148802999,
1.5303993381149998
],
[
1.4080208494109998,
8.497039482324,
5.505849739814999
],
[
1.9302060775049998,
8.603041212585,
8.531304225506998
],
[
4.982585064366,
1.628372036145,
1.8468007785419998
],
[
4.913531274998999,
1.587044623125,
5.215385877260999
],
[
5.386072205214,
2.3437989016859997,
8.458189657995
],
[
5.093994311853,
5.351684096618999,
1.962486693645
],
[
4.857533658402,
4.999218834084,
5.095608342659999
],
[
4.8873880881059995,
5.357821525866,
8.750832976161
],
[
5.293321976292,
8.706215818821,
1.1117793733949999
],
[
5.00884133622,
8.327350358118,
5.324225011997999
],
[
5.251912319663999,
8.898645300639,
8.430463281647999
],
[
8.430031502705999,
1.53939473274,
1.743677574561
],
[
8.328830743062,
1.7149642749179999,
4.696017492740999
],
[
8.588011193223,
1.7637347344619998,
8.29663237053
],
[
8.535488369064,
5.217925148657999,
2.13535247721
],
[
8.833549484907,
5.102681292948,
5.045820118467
],
[
8.352074842773,
5.0612407949669995,
8.426618392974
],
[
8.33209992648,
8.373026401911,
1.72629333192
],
[
8.777264015682,
8.594292548783999,
5.359157984495999
],
[
8.682406294304998,
8.62745728371,
8.266921867139999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_54100_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1086540089674490308850307
|
10865400896744903088503074164457378624911504404273860788221423803667475545214768586685352047396674623305036449036498343269433114488911148067689393230286966
| 2025-04-16T17:18:55
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.40818
|
[
[
0.25942022,
-0.1388068,
-0.17940158
],
[
0.11323748,
0.07199907,
0.26063458
],
[
0.14817646,
-0.09215278,
-0.22435011
],
[
0.30172444,
-0.38156919,
-0.16774562
],
[
-0.1389311,
0.20961909,
0.20872232
],
[
-0.26853974,
-0.14437409,
0.12058206
],
[
-0.26755842,
-0.19671039,
-0.17885834
],
[
0.07558747,
-0.59223121,
0.07955031
],
[
-0.26444835,
0.09420701,
0.31838511
],
[
-0.30691449,
-0.07960919,
-0.22935371
],
[
0.19605768,
0.0709673,
0.12245647
],
[
0.04595081,
-0.00852491,
0.06097422
],
[
-0.04780914,
0.10798184,
-0.12041434
],
[
-0.07078132,
-0.25662763,
0.28025993
],
[
-0.01870674,
-0.0341873,
0.14363515
],
[
0.14616478,
-0.13580177,
-0.04942112
],
[
0.31855119,
0.07296539,
-0.21374014
],
[
-0.05059849,
0.23296862,
-0.05064961
],
[
-0.08624166,
-0.20802905,
0.01359582
],
[
-0.01742083,
-0.10211351,
-0.05801575
],
[
-0.12623631,
0.04295281,
0.22560354
],
[
0.4526241,
0.01107151,
0.27203256
],
[
0.20816822,
-0.38382647,
0.10570976
],
[
0.30728818,
0.14313626,
0.0438331
],
[
0.08504787,
0.10766898,
0.2597035
],
[
-0.07211879,
-0.28754448,
-0.30266771
],
[
0.06831852,
-0.11420276,
0.19024873
],
[
0.14227235,
0.21331255,
-0.35422815
],
[
-0.1972097,
-0.287529,
-0.48453545
],
[
-0.20168624,
-0.0740488,
-0.06966689
],
[
-0.16461443,
0.1138976,
-0.1290647
],
[
0.08882343,
-0.05568336,
-0.15716589
],
[
-0.03307968,
-0.16825761,
0.09025543
],
[
0.26278476,
0.22471658,
0.3064604
],
[
0.00381198,
0.25630949,
0.18303897
],
[
-0.19207852,
0.23178215,
-0.0106024
],
[
-0.29528442,
0.15949067,
0.47919952
],
[
-0.16004278,
-0.23124413,
-0.16959997
],
[
0.103306,
-0.08779574,
-0.15920724
],
[
0.03563074,
0.26631983,
-0.12346136
],
[
-0.03649158,
-0.0762182,
-0.09205833
],
[
-0.21702171,
0.2914815,
-0.03561757
],
[
0.23223539,
-0.19326677,
0.04004968
],
[
-0.01444389,
0.01019397,
-0.00013588
],
[
-0.06440758,
-0.05969099,
0.11739063
],
[
-0.10213036,
0.31916891,
-0.05655044
],
[
0.11780123,
0.30907334,
0.07985321
],
[
-0.12132517,
0.24052386,
-0.1686344
],
[
-0.17394951,
0.30034319,
0.09246062
],
[
-0.12521553,
-0.0220029,
-0.06938235
],
[
0.04939847,
0.2071919,
-0.19095469
],
[
-0.30602672,
0.16540747,
-0.18092931
],
[
0.34682663,
0.1883783,
0.20734796
],
[
0.03210483,
-0.25108017,
-0.07557053
]
] |
[
[
0.0035415228048745226,
0.0002848798903157731,
-0.000022512043635982134
],
[
0,
0.0024376730688092686,
-0.0000016378219267047741
],
[
0,
0,
0.0032170250789369157
]
] | true
| null | null | null | null | null | 0.602312
| 0.312053
| null |
CO_9315783901645267103226803
|
9315783901645267103226803946629798887204308490221822958698893435213058198473630204561117894152308654746880039347178502817971050290777537613188587431692854
|
6354168190403316515719821821225413011588152189112022733334374443385182763531508692148697953986305980679680565625834343134753892548114385016808348978275096
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.066442851533,
10.25546950407,
0.236008313607
],
[
10.171200647223,
9.967853326443,
3.202740863187
],
[
0.12742619014499998,
0.056532200049,
7.11499733259
],
[
10.045090354806,
3.562710854952,
0.368019584898
],
[
0.16786948437899998,
3.107913983163,
3.311343547551
],
[
0.259365498279,
3.654690050049,
7.005315200871
],
[
10.265677991913,
7.034850936593999,
0.046416236264999994
],
[
10.156335115076999,
7.247399261018999,
3.13615438206
],
[
0.328614616215,
6.850913107302,
6.689489465699999
],
[
3.789106946874,
0.147791763576,
0.219754920576
],
[
3.2403570333959997,
10.256476988268,
3.447703449615
],
[
3.212630657049,
0.012408504356999998,
6.7278561088319995
],
[
3.5265647892359997,
3.3403035780179997,
0.30060038724
],
[
3.591485837301,
3.5292171455939996,
3.164795718546
],
[
3.3343100750849994,
3.7246176777509996,
6.953799860909999
],
[
3.605446689759,
6.775547121020999,
0.058557448895999994
],
[
3.2397607672379993,
6.795388391450999,
3.5074431503759995
],
[
3.4520623608389998,
6.611224392236999,
6.953820421812
],
[
6.908935972746,
0.10092318746699999,
9.933249328376998
],
[
6.533514463127999,
0.127508433753,
3.6744901986749996
],
[
6.9280576116059995,
0.052605067767,
6.646332132402
],
[
6.553643586185999,
3.247142131056,
9.905245379853
],
[
6.809647376987999,
3.692717438298,
3.487057016043
],
[
6.929795007825,
3.195791278311,
6.7265607720060006
],
[
6.670676240369999,
6.810305325852,
9.848692618902
],
[
6.646506900068999,
7.060181967857999,
3.6902090082539996
],
[
6.8815282903799995,
6.819732499419,
6.721677557781
],
[
1.6197056159519998,
1.4034254878139998,
1.9492454727569999
],
[
1.900803987645,
2.068416460749,
5.556964142187
],
[
1.8415988703359998,
1.8477568604849999,
8.932673593449
],
[
1.7053726141349999,
5.149447064547,
1.819094963097
],
[
1.656190936551,
5.118410382977999,
5.022473214245999
],
[
1.694598701487,
5.3058230047079995,
8.854542165849
],
[
1.7303746709669998,
8.449656883664998,
1.3431203622479997
],
[
1.65083482158,
8.414148205911,
4.964604555566999
],
[
2.0990624851799997,
8.474103796143,
8.664004287014999
],
[
5.6238487563929995,
1.652037634347,
1.444886546697
],
[
5.014875960956999,
2.054846265429,
5.2806050584049995
],
[
4.815209041635,
1.712219394501,
8.388066701724
],
[
5.312536139211,
5.118081408546,
1.7203306703399999
],
[
5.126233806189,
5.184565085162999,
5.220289652388
],
[
5.287883617713,
4.834711057181999,
8.421077229884999
],
[
5.003043161856,
8.678386637964,
1.769892724611
],
[
4.898131159401,
8.566072710789,
5.2843060207649994
],
[
5.165566811715,
8.697395191863,
8.298513693062999
],
[
8.455424216675999,
1.4038675472070001,
1.889145956211
],
[
8.768998533078,
1.3914076405949998,
5.014341377505
],
[
8.820709201607999,
1.6918435406189998,
8.713586902188
],
[
8.420594048688,
5.094241042677,
1.6485936832619998
],
[
8.888621860914,
5.2026895202759995,
5.005849724979
],
[
8.5605315477,
4.966249427726999,
8.684328738642
],
[
8.233140305153999,
8.451075585903,
1.6898388526739998
],
[
8.357060861508,
8.483746859181,
5.025711556310999
],
[
8.619417971028,
8.698618565532,
8.467051406757
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_57000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5250568135315237504717860
|
5250568135315237504717860490153156684556070884111777504500560956147022839846808448798708321748612336217099278740235243054302842962288214835806939202243074
| 2025-04-16T18:13:40
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -31.88828
|
[
[
-0.00113421,
-0.00219992,
-0.00565886
],
[
-0.00044709,
-0.00575231,
-0.00004454
],
[
0.00107841,
-0.0014572,
0.00135922
],
[
-0.00095279,
-0.00296586,
0.00669004
],
[
-0.00182697,
0.00568006,
-0.00552549
],
[
-0.00015054,
-0.00019377,
-0.00228276
],
[
0.00202135,
0.00444264,
0.00659492
],
[
-0.00098487,
0.00054838,
0.00043411
],
[
-0.00184641,
0.00276401,
0.00368794
],
[
-0.00054633,
-0.0001673,
0.00240201
],
[
0.00166281,
-0.00661545,
0.00541743
],
[
-0.00190486,
-0.00413562,
-0.00831504
],
[
0.0015494,
0.00386383,
-0.00746989
],
[
-0.00004397,
0.00466856,
0.00015354
],
[
0.00063943,
0.00240706,
0.00600165
],
[
-0.00048279,
0.00120058,
0.00007834
],
[
0.00237556,
-0.00222057,
-0.00295857
],
[
0.00099386,
0.00013288,
-0.00056404
]
] |
[
[
-0.0017384678716689961,
-0.00001510618722417448,
0.0001576626863234778
],
[
0,
-0.0020558511510143738,
0.0005005413445613549
],
[
0,
0,
0.00007280840856468951
]
] | true
| null | null | null | null | null | 0.00948
| 0.005201
| null |
CO_1076247594518875703209624
|
10762475945188757032096249908177542551306678339523342438971535354739289668406860554629045463101049468730081279374211991976504162707763003568851330063621971
|
13367240791630041610708002748601900259625149715568562310847640822930425147180811769290693676811055709581896260883058017902851459339117021614240265668209427
|
[
[
4.850122,
0,
-0.002432
],
[
2.422195,
7.279562,
0.000069
],
[
0,
0,
20.683568
]
] |
[
[
4.852133170848,
3.4658285864480005,
1.0740959411920001
],
[
4.850659028731,
6.452480004246,
2.117902469195
],
[
2.4232174655959997,
6.801425808716,
0.028341352054000003
],
[
2.425641363978,
2.33251725604,
3.510003136964
],
[
2.422905385569,
5.789341024294,
4.800668850259001
],
[
4.848685242748999,
1.573542842358,
5.675671742219
],
[
4.845848564214999,
4.824173016962,
7.095821651905
],
[
2.4212818400219995,
0.86466637436,
7.5987844811
],
[
2.421149324858,
3.985385485512,
9.136123908228
],
[
4.8491162172069995,
4.088398567374,
4.087844452871001
],
[
4.846925320113,
7.152424449670001,
4.966217122835001
],
[
4.852023196716,
0.837833908828,
2.668128874414
],
[
2.421781383432,
3.328550606252,
6.255717513574001
],
[
2.4195158464569997,
6.48976592081,
7.647969921205
],
[
4.846582322154999,
2.1966587904340003,
8.688116827057002
],
[
4.846552925955001,
6.13954619299,
9.736765724527
],
[
2.427214220116,
1.6760026775080001,
0.628975820002
],
[
2.4267614536,
4.79708576676,
2.168011524468
]
] |
[
true,
true,
true
] |
Li18
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_surface_mp_Li_mp-135__2_2_1_"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5315100482620567147597639
|
5315100482620567147597639787882077662201464335638879766168433936198669306532982714242225070241794006803543393832548278663994607763809044151279193386771240
| 2025-04-16T18:16:02
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.322361
|
[
[
0.2342122,
-0.27089159,
-0.25209003
],
[
0.10050786,
0.11924575,
0.00360771
],
[
-0.31415453,
0.18867192,
-0.1132946
],
[
-0.23176877,
0.16992179,
-0.08853323
],
[
-0.19111298,
-0.06395718,
0.18113059
],
[
0.07310927,
-0.0128334,
-0.08540335
],
[
0.07580693,
-0.20665257,
-0.04566369
],
[
0.14186876,
0.25960881,
-0.15050684
],
[
-0.05315527,
-0.01351045,
0.00563294
],
[
0.10778526,
0.07713393,
-0.14824755
],
[
-0.06065779,
-0.18329291,
-0.26285582
],
[
0.13488445,
0.23005795,
0.06124191
],
[
0.2193327,
-0.19314623,
0.18010572
],
[
-0.34226328,
-0.16804787,
-0.00011873
],
[
0.09233407,
0.12505429,
-0.01952206
],
[
-0.11322772,
0.00301215,
-0.19495332
],
[
-0.07476561,
-0.25267881,
-0.04744416
],
[
0.19691091,
0.01417651,
-0.16935985
],
[
-0.31751918,
-0.24696796,
0.22678187
],
[
-0.0180894,
-0.04048742,
-0.28275832
],
[
0.35211971,
-0.16213369,
0.2960932
],
[
0.12647441,
-0.26073748,
-0.37800608
],
[
-0.18928837,
0.16920339,
-0.02324052
],
[
-0.04198532,
-0.00657868,
-0.03530879
],
[
-0.00992108,
-0.0541444,
-0.2829202
],
[
-0.01584086,
-0.16807649,
0.3544184
],
[
0.30448042,
-0.37962688,
-0.34278718
],
[
0.22008516,
-0.27544708,
-0.11028521
],
[
-0.19957693,
0.38452769,
-0.08433401
],
[
-0.01542632,
0.28715825,
-0.06285007
],
[
-0.20259234,
0.21839816,
0.35086118
],
[
0.33213597,
-0.12535898,
-0.09083888
],
[
-0.29648219,
-0.04283937,
-0.09213253
],
[
0.14892393,
-0.00500506,
0.07386397
],
[
-0.15135336,
-0.03169044,
-0.03172393
],
[
-0.0716524,
-0.27780393,
0.37484174
],
[
0.06510009,
-0.19268158,
-0.08775776
],
[
-0.32618002,
0.2259591,
-0.01947134
],
[
-0.11615229,
-0.11235938,
-0.01370939
],
[
-0.19908026,
0.0692325,
-0.0038405
],
[
0.40764989,
0.2597664,
0.29118888
],
[
-0.35267871,
0.12282755,
0.05763935
],
[
0.23875416,
0.35524519,
0.24890494
],
[
-0.0264563,
-0.19987034,
0.0389825
],
[
-0.2883082,
0.25005038,
0.45722269
],
[
-0.12529301,
0.28781441,
0.33985586
],
[
0.41714224,
-0.2916434,
-0.07105909
],
[
0.18221751,
0.1530039,
-0.3401265
],
[
0.31389048,
0.06152918,
-0.05320773
],
[
-0.11621736,
0.02447041,
-0.06760672
],
[
0.10976847,
0.02839788,
0.17470556
],
[
0.16140961,
0.21908257,
0.09224034
],
[
-0.04709641,
0.0229193,
0.19106195
],
[
-0.24860819,
-0.08800581,
0.05157667
]
] |
[
[
-0.003986525091603683,
-0.00008886087722894828,
0.0012636962140847138
],
[
0,
-0.0031999240492225265,
-0.00012858351403051505
],
[
0,
0,
-0.0026782969519661085
]
] | true
| null | null | null | null | null | 0.595566
| 0.316523
| null |
CO_4853493613141430354729169
|
4853493613141430354729169280746100288910925684544918338657515881273168171090950958979488093745980854540955843273896734084988221128684125712968119636785633
|
4252913614286546732306704556012655123507537048077367979970830403681113713292859500294369760306177016109194400504405371261660977399915430336595735606627555
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
10.366587690029998,
0.12414274388999999,
0.19668846086999997
],
[
10.25295112809,
0.049665587399999996,
3.748404085965
],
[
0.38492952695999993,
10.281519453149999,
7.069652283374999
],
[
0.204785649585,
3.4090225720649996,
0.05607541961999999
],
[
0.14683185197999998,
3.5945893372949995,
3.44891422656
],
[
0.028547100449999998,
3.2657352299549993,
7.668472817609999
],
[
0.07519879322999999,
7.4619361376999995,
10.468200510405
],
[
0.10289690927999999,
6.6209215787549995,
3.54340619028
],
[
0.18087612641999998,
7.322161468545,
7.178736166469999
],
[
3.4549101788849996,
0.12032231409,
0.39021445484999995
],
[
3.8056680837449997,
0.3539097594449999,
3.5583695403299997
],
[
3.7597698646199995,
10.330134422355,
6.9347168253
],
[
3.367804379445,
3.4248561311249994,
10.106405808344999
],
[
3.4368374234699997,
3.5722610475749996,
3.5078974177499997
],
[
3.3479063075699993,
3.1013506255049994,
7.08386215977
],
[
3.8748072508199995,
6.91767346347,
10.487430007064999
],
[
3.39116206275,
7.148034768104999,
3.3741399255299998
],
[
3.5364869674199997,
6.956885930445,
7.097689993184999
],
[
7.162318930635,
10.611519689429999,
0.1842296148
],
[
7.15678991973,
0.083635575705,
3.6274662581849997
],
[
6.748608832515,
0.06785507817,
6.57292212324
],
[
7.242420608774999,
3.8551532619599995,
0.37942174066499995
],
[
7.485506067105,
3.2550804757350003,
3.5704569557249997
],
[
6.799112792009999,
3.6702232350299995,
7.086122580734999
],
[
7.166192421959999,
7.2033142648499995,
0.13052073919499999
],
[
6.751548441,
7.384009982085,
3.1193809316999994
],
[
6.6167509428899995,
7.441772758199999,
6.997170240224999
],
[
1.5914637070199997,
1.87389959229,
1.944291011355
],
[
1.9768177261799997,
1.20729826602,
5.3670459060899995
],
[
1.7505421589699997,
1.158258804615,
9.017477192294999
],
[
2.211169257495,
5.09759948214,
1.295794277415
],
[
1.237744969065,
5.171715820259999,
5.735600646435
],
[
1.9975966193699999,
5.446224313694999,
8.853750550754999
],
[
1.4855210662049998,
9.08239266198,
1.9320337990799998
],
[
1.980754891335,
8.76994517817,
5.19497799282
],
[
2.239313090355,
8.97607859049,
8.728185757995
],
[
5.272691902335,
2.2683908060549998,
1.7478890827199998
],
[
5.53289500863,
1.9094189771249999,
5.165465172615
],
[
5.485808211344999,
1.7172301335749998,
8.932822835309999
],
[
5.427790739909999,
5.250968514,
1.85084966583
],
[
4.88244561057,
5.09893663257,
4.97804125401
],
[
5.6977465545,
5.19550860807,
8.968151198654999
],
[
4.890839943825,
8.64132404157,
1.4749512104249998
],
[
5.1613475982749994,
8.97476266467,
4.921254809954999
],
[
5.615596701495,
8.923006453185,
8.733576808935
],
[
8.932897121444999,
1.67702010993,
1.59401066022
],
[
8.636028501375,
2.13129043776,
5.82426645471
],
[
8.411100696899998,
1.782156215565,
9.180439747874999
],
[
8.591913149489999,
5.432449541805,
2.0854028309399997
],
[
8.79384408903,
5.323461169455,
5.506480981485
],
[
8.723197974644998,
5.51249815842,
8.527347885869998
],
[
8.83374635583,
8.66012904603,
1.8137596598549999
],
[
8.87785109541,
8.46484140942,
5.010758990325
],
[
8.91501538752,
9.239125794524998,
8.642289761325
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_81900_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5389378402911719971460792
|
5389378402911719971460792354531385185612441929058408130342082017803700015154048712149018881055492577019085873544707656695274270750927468188693809251502893
| 2025-04-16T18:26:59
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -97.447941
|
[
[
0.53642124,
0.20029782,
-0.19387733
],
[
0.27861548,
0.16414263,
-0.16866448
],
[
0.55214109,
0.15230848,
-0.27272927
],
[
0.04585262,
-0.4642543,
0.09968009
],
[
-0.11439384,
0.00458465,
0.34832962
],
[
-0.31015835,
-0.22337909,
0.35502998
],
[
-0.43038741,
-0.01999367,
-0.06094638
],
[
0.39422855,
0.00894441,
0.04980075
],
[
-0.06939132,
0.3781518,
0.44763945
],
[
-0.09267714,
0.06342248,
0.26772667
],
[
-0.21656159,
0.07209664,
0.61123969
],
[
-0.15281597,
-0.1719752,
-0.20389208
],
[
-0.13365432,
0.56916203,
-0.32744371
],
[
0.04669079,
-0.55560235,
0.15616843
],
[
-0.2337344,
0.18041654,
-0.49418077
],
[
0.2486271,
-0.02544068,
-0.13165802
],
[
-0.35352826,
0.12640347,
0.01265766
],
[
-0.15625233,
-0.16153785,
0.43917494
],
[
-0.16737934,
0.37844198,
-0.19502994
],
[
0.15475788,
-0.39895161,
-0.1862617
],
[
-0.26123715,
-0.23944734,
0.18142886
],
[
-0.14193902,
0.19241284,
-0.11836624
],
[
0.16230689,
0.13760808,
-0.50626299
],
[
-0.1119044,
0.19853728,
-0.33705646
],
[
0.24067107,
-0.15392136,
-0.12116252
],
[
0.01999403,
-0.65604855,
-0.3673172
],
[
0.09582319,
-0.61185025,
0.0685117
],
[
0.38858719,
0.52043915,
-0.34542597
],
[
0.11610612,
0.06261376,
-0.46747078
],
[
0.23747289,
0.43680513,
0.1627275
],
[
-0.04658498,
-0.40282439,
-0.31731068
],
[
0.05254913,
0.29110258,
-0.09161166
],
[
0.22806291,
0.0026112,
-0.04062292
],
[
0.13226583,
-0.0012005,
0.03765212
],
[
-0.30243069,
-0.33707622,
0.01523497
],
[
0.15846552,
0.02457235,
-0.08755768
],
[
0.19575754,
0.2406373,
0.40185748
],
[
-0.09799853,
-0.32667027,
0.5314545
],
[
-0.4379432,
-0.42274414,
-0.09738513
],
[
0.06450589,
0.0166855,
0.25180106
],
[
-0.14815997,
0.00676243,
-0.30003476
],
[
-0.01516752,
0.39071373,
0.26940347
],
[
-0.49418292,
0.12045151,
-0.17637215
],
[
0.08356408,
-0.39302716,
0.29549919
],
[
-0.19153658,
-0.17413639,
0.29695747
],
[
-0.21686397,
-0.01420432,
-0.35086507
],
[
-0.12119289,
-0.08236815,
0.59814287
],
[
0.13068104,
0.06227843,
0.20673229
],
[
-0.19330017,
0.47858128,
-0.4406734
],
[
0.17338526,
-0.08102481,
-0.13327318
],
[
-0.18891751,
0.26594609,
-0.29076306
],
[
0.23136623,
0.2076445,
0.27869251
],
[
0.07322197,
0.01038136,
0.48436004
],
[
0.35817224,
-0.0474788,
-0.04368776
]
] |
[
[
0.015505938763227771,
0.0003850164407541953,
-0.0004170839727185214
],
[
0,
0.01916435816212854,
0.0017292360742454296
],
[
0,
0,
0.012918963790437056
]
] | true
| null | null | null | null | null | 0.752145
| 0.455199
| null |
CO_3761154135320274921593071
|
3761154135320274921593071552514920872304689780034883446209912650365097102867666176707866726118468506203640105825587302882439025534170950193335251288825094
|
7467411383207940687062460413834839816673891505581574747131138606487834414498992792829035190769544004786316877434982363289469874819696890243581352156690431
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
3.78152986101,
8.475645305392,
5.542898846706
],
[
1.2714381119359999,
2.0116744308839998,
7.82202034796
],
[
2.809320801976,
9.722557096642,
7.857693191564
],
[
7.210837538344,
5.949136504754001,
7.488041538391999
],
[
3.554063373288,
4.805957848869999,
4.0920741731520005
],
[
1.9734308397859999,
7.204614145761999,
4.04401409838
],
[
2.0259376129259996,
0.326097830764,
5.024054507888
],
[
2.5720378305800002,
7.416715702515999,
9.39434509902
],
[
7.622127360385999,
7.952185531884,
5.786464764680001
],
[
4.57285358286,
9.275296661016,
0.051901307514
],
[
1.155814028702,
3.590917371146,
0.37712567967
],
[
3.9578196148359996,
4.483264521543999,
1.5066466191380001
],
[
1.799989752102,
9.024504858194,
2.1135812437059998
],
[
3.149245085478,
6.573520450149999,
6.778803074362
],
[
6.448139437238,
3.4465882618399997,
0.09485958996199999
],
[
3.8001901130899998,
7.0078278916459995,
2.172390814756
],
[
1.032477702986,
5.614343790574,
8.48589851837
],
[
9.03280271497,
1.5579523866919998,
9.622744599346
],
[
3.622788684672,
2.112707785098,
5.920788802658
],
[
5.716230752064,
0.523846874482,
5.85147787698
],
[
6.429608218816,
1.212975939196,
1.453852001684
],
[
6.374997204484,
7.341499005567999,
0.9934400586079999
],
[
3.129473158806,
3.906682583604,
8.652719186832
],
[
5.487731995078,
7.90713293391,
7.877931624537999
],
[
0.630150757342,
4.71856235974,
3.163081463882
],
[
9.062311719988,
0.81881781667,
6.980542235811999
],
[
3.2892168274099998,
1.916139895634,
0.357850036298
],
[
8.477828951912,
7.615794785478,
9.035373462464
],
[
0.239119219606,
1.190950886342,
2.64821731713
],
[
4.128739583355999,
9.55658010979,
2.948002207328
],
[
9.447338229794,
5.9962040129259995,
6.094884984297999
],
[
7.321548416908,
2.6854584159619996,
6.649223504731999
],
[
1.513902280984,
4.238765590966,
6.092621932449999
],
[
6.986974067379999,
0.087425266128,
8.665414113646
],
[
5.760846620734,
2.899545105916,
3.827902572562
],
[
8.564628901082,
6.715864426256,
3.2070521642619996
],
[
8.446473773017999,
3.045819645758,
1.780892770718
],
[
0.6667268365519999,
9.548421212337999,
9.137945294907999
],
[
0.9236427752959999,
6.879955536568,
1.33475393535
],
[
2.681240007912,
2.310953112116,
2.979565825208
],
[
6.454452160814,
5.14015502309,
2.455252444424
],
[
0.8165448391560001,
8.008493835102,
6.6874968728279995
],
[
7.9799873223499995,
0.982928778314,
4.2321451717439995
],
[
8.438126287912,
5.551256257477999,
0.346614182386
],
[
5.69792782396,
6.463821989517999,
4.569905660058
],
[
5.230557989018,
4.479860018106,
6.6401812230059996
],
[
5.133494901204,
1.9730040361480001,
7.984711939366
],
[
4.91608311314,
5.707396909324,
9.157191161282
],
[
9.085418670435999,
3.6147985235419995,
8.400021656138
],
[
8.422751431278,
9.18977712276,
1.572205643068
],
[
6.546850185607999,
8.604500301404,
3.5340333793
],
[
0.061975858504,
2.4110733050579998,
4.903100342011999
],
[
7.99571950296,
4.254825318554,
4.337486265002
],
[
9.578823527296,
8.905089170548,
4.300801003466
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_57400_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5389084333272791584371948
|
5389084333272791584371948646197070208441013428432600550293802482564407080372235143544214096493899943277512979871020780304571800096408382717779205234437774
| 2025-04-16T16:29:31
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -150.805733
|
[
[
-0.00893427,
-0.00437543,
-0.0008331
],
[
0.00074822,
-0.01197126,
0.0020414
],
[
-0.00889044,
-0.00559672,
-0.00039159
],
[
-0.00624142,
-0.00544543,
0.01067579
],
[
-0.00407021,
-0.00295821,
0.01159273
],
[
-0.00440641,
-0.01000965,
0.00112107
],
[
0.0023381,
0.00161854,
0.00616732
],
[
0.00345383,
0.01091819,
0.01234236
],
[
0.00130629,
-0.00268032,
0.00839936
],
[
0.00145474,
0.00145917,
0.01712768
],
[
-0.00804946,
-0.00301826,
0.00489828
],
[
0.00603857,
0.00459843,
0.0041801
],
[
-0.00331361,
-0.0083467,
0.00348432
],
[
0.00047663,
0.00159157,
-0.00496239
],
[
0.00315069,
-0.00893327,
0.01026848
],
[
0.00115251,
0.0063587,
0.00699704
],
[
-0.00378647,
-0.00167663,
0.01318415
],
[
0.00130937,
0.01059429,
0.0125221
],
[
-0.00381167,
0.00156804,
-0.00066854
],
[
-0.00708148,
0.00083973,
-0.00674342
],
[
0.00054068,
0.00373009,
-0.00365618
],
[
-0.0039194,
-0.00135068,
-0.00148667
],
[
-0.00635773,
0.00141988,
0.00257736
],
[
-0.00148943,
-0.00366665,
0.00641488
],
[
0.0061054,
0.01096769,
-0.00700184
],
[
0.0038702,
-0.00373869,
-0.00511724
],
[
-0.00561619,
-0.00287942,
-0.00663141
],
[
0.00182196,
0.00260615,
-0.01466518
],
[
0.00250426,
-0.00023726,
-0.00294057
],
[
-0.00575359,
-0.0067163,
0.00539533
],
[
0.0014114,
0.00585869,
0.00963459
],
[
0.00697478,
0.00149482,
0.00984975
],
[
-0.00483852,
-0.00122697,
0.00490681
],
[
0.00368124,
0.0026788,
-0.00855884
],
[
-0.00071863,
0.00694636,
-0.01405957
],
[
0.00241793,
-0.00571561,
-0.00984013
],
[
-0.00376523,
0.00228892,
-0.00306293
],
[
-0.00562504,
0.00366716,
-0.00201024
],
[
0.00174484,
0.0014672,
-0.00757199
],
[
-0.00038097,
0.00448226,
0.00112149
],
[
0.00201739,
0.01074825,
-0.01400536
],
[
0.00325303,
0.00179445,
0.00367239
],
[
-0.00177988,
-0.00496325,
0.01489404
],
[
0.00573805,
0.00054445,
0.00662123
],
[
-0.00353637,
-0.0030738,
0.00795481
],
[
-0.00596854,
-0.01207601,
0.0068504
],
[
0.0013899,
0.00185059,
-0.00643409
],
[
-0.00171603,
0.00044843,
0.0077478
],
[
0.00453339,
0.00370831,
-0.00496393
],
[
-0.00688897,
0.00117389,
-0.00971946
],
[
-0.00416116,
0.00232463,
0.00498364
],
[
-0.00323333,
0.00827601,
-0.01035204
],
[
0.00574741,
0.00693106,
-0.00534299
],
[
0.00646719,
-0.00410505,
-0.0028064
],
[
-0.00040257,
-0.00448964,
0.0048902
],
[
0.00319279,
0.00559661,
-0.00373196
],
[
-0.00143318,
-0.00191029,
-0.01673278
],
[
0.00072394,
-0.00633511,
0.01348658
],
[
-0.00143165,
-0.00309421,
-0.00968629
],
[
0.00395054,
0.00369042,
0.00154413
],
[
-0.00051767,
-0.00189226,
0.00354486
],
[
-0.00243432,
0.00119015,
0.00297473
],
[
0.00371101,
-0.00010807,
0.00041216
],
[
-0.00126886,
-0.00850094,
-0.01281337
],
[
-0.00585145,
-0.00737929,
-0.00450792
],
[
0.00409093,
0.00086096,
-0.01168414
],
[
0.00596643,
0.0044709,
-0.0115583
],
[
-0.00144103,
0.00157624,
-0.0073277
],
[
-0.00069361,
0.0104945,
-0.00117422
],
[
0.0090011,
0.003196,
0.0013608
],
[
0.00717129,
0.00058426,
0.0068002
],
[
0.0080434,
0.00363071,
-0.0047734
],
[
0.00385052,
0.00393908,
-0.01352721
],
[
-0.00320459,
-0.00900849,
-0.01267484
],
[
-0.00227861,
0.0001562,
-0.00568077
],
[
0.00900012,
0.00524676,
-0.00059271
],
[
-0.00122379,
-0.00621819,
-0.00571886
],
[
-0.00218,
-0.0102265,
0.01524697
],
[
0.00570425,
-0.00521244,
0.00154956
],
[
0.00361811,
-0.0042785,
0.00335706
],
[
0.00436324,
0.01098244,
-0.00162827
],
[
-0.00331822,
-0.00046598,
-0.00382666
],
[
-0.00230948,
0.00662484,
0.00882713
],
[
0.0002878,
-0.00331335,
-0.00015562
]
] |
[
[
-0.0015190159364482474,
-0.00008633464513477441,
-0.00011548204336399216
],
[
0,
-0.00181277936670289,
0.000354710886816106
],
[
0,
0,
0.00017847509212637238
]
] | true
| null | null | null | null | null | 0.018488
| 0.009961
| null |
CO_7705117387000923505402247
|
7705117387000923505402247803087386962661167211718887823297609067986625394494281349660614215883665333626070774759820804951998925502233247074494896060000010
|
3040090862983341811906314311400355600204049486014630294916036132224100098794198794430981891880536999595372451937224446230012706343101225370006364577450542
|
[
[
10.846946,
0,
-0.011664
],
[
2.181546,
12.200722,
-0.016738
],
[
0,
0,
25.734526
]
] |
[
[
4.3877167522819995,
3.931170234176,
25.580207931761997
],
[
1.107060726952,
4.428203247012,
24.720682494706
],
[
7.177037462552001,
0.326027693284,
24.578406555744
],
[
4.2252230754880005,
1.096503287584,
23.90539789258
],
[
1.17775191037,
1.8520085959900003,
22.919886728902
],
[
8.044779848904001,
7.750093825952001,
13.040343111021999
],
[
5.214439116722,
8.811019808184001,
24.583709795001997
],
[
2.145802224482,
9.14950443863,
23.524778021094
],
[
8.866095524852,
5.039557024988,
23.819530500524
],
[
5.419906501390001,
5.854540853144,
23.158890299652
],
[
1.9826579713360002,
6.393458944606,
22.274752962884
],
[
8.688110711168001,
2.283743344682,
21.994946365297995
],
[
5.427626455118,
2.907846877148,
21.088335302114
],
[
2.18489898303,
3.4626137064880003,
20.219410812076003
],
[
2.239425446476,
0.535282276306,
18.231930895493996
],
[
12.729379158864,
11.942005689990001,
12.957120347139998
],
[
9.924629471142,
9.933974261064002,
22.951181191348
],
[
6.486625463544001,
10.489778151774,
22.413746017058
],
[
3.277262684368,
11.035321235282,
21.201729563449998
],
[
9.818831738498002,
6.976336237434,
21.277098606962
],
[
6.522735995592001,
7.52327020325,
20.213173037864
],
[
3.228093687298,
8.13111017329,
19.112759706059997
],
[
9.755289383764,
4.05137174732,
19.334289325249998
],
[
6.4566852302480005,
4.704390990926,
18.399917590475997
],
[
3.250504320752,
5.255839223882001,
17.502649737038
],
[
9.805246540304,
1.138705584982,
17.40897163764
],
[
6.5079185156940005,
1.8336221079360002,
16.571980023482
],
[
3.1599182152160004,
2.267589588754,
15.689285915807998
],
[
10.810405638404001,
11.622871404636001,
20.106449946214
],
[
5.402538353470001,
0.006490784104000001,
19.153949214367998
],
[
10.873426253146,
8.703067819928,
18.203515668146
],
[
7.627677838112001,
9.284981255718,
17.65451976588
],
[
4.385942410946,
9.979726968564,
16.682851267556
],
[
10.929973962368,
5.801235898726,
16.704522005577996
],
[
7.63003763778,
6.336518175032001,
15.673760380326
],
[
4.825533405598,
6.817373030496001,
14.444734640647999
],
[
10.779411604266,
2.9009290677740003,
14.796261477063998
],
[
7.66200105577,
3.9825718759620004,
13.799400693389998
],
[
11.917711417172,
10.540423348796,
15.548565528892
],
[
8.930627768368002,
10.867414899118002,
14.236589225488002
],
[
5.501635566881999,
11.619333195256,
13.666616191383998
],
[
11.430835926776002,
8.572739707524,
13.402088306386
],
[
3.354312574746,
3.8327470098020004,
22.898302129332
],
[
10.853277847398001,
4.266763293508,
22.003969677567998
],
[
6.431224521486001,
0.29910069983,
21.871376281708002
],
[
3.26374604234,
0.8445461775620001,
21.084938229486
],
[
10.904504588206,
1.3959578083520001,
20.176006426262
],
[
7.625009252028001,
7.760684052648,
23.010671930012
],
[
4.3098950976,
8.321307228548001,
21.887947272024
],
[
11.915042831088002,
9.016126145726,
20.904640489446
],
[
7.555962790496001,
4.961631013574,
21.166978107033998
],
[
4.274835763562001,
5.565103125138,
20.355682793892
],
[
1.111692497276,
6.093906818062,
19.433638758746
],
[
7.605915644728,
2.049001453402,
19.241634646347997
],
[
4.329338351570001,
2.6377594942340004,
18.368202917376
],
[
1.086649904174,
3.19250192213,
17.499278414158
],
[
1.0943351355180002,
0.24579574541200003,
15.428646264771999
],
[
11.912704664528,
11.964528222802,
22.885399923697996
],
[
8.66935083233,
9.598051782238,
20.3557217157
],
[
5.467698312702001,
10.169972826710001,
19.458141762992
],
[
2.1730300082080003,
10.777849398916,
18.357754150492
],
[
8.732373567834001,
6.678199394642,
18.452736023868002
],
[
5.418555372616,
7.265786166162,
17.369146114271995
],
[
2.209133995618,
7.811304848226001,
16.157104017934
],
[
8.673066139578,
3.816654257484,
16.580977607816
],
[
5.336502755030001,
4.248340203288,
15.667675541646
],
[
2.2890467391660003,
5.003808909528,
14.682164404854
],
[
8.495076962802,
1.060816175734,
14.756367771539999
],
[
5.407176607648001,
1.6721699537100003,
13.866854031168
],
[
2.12648579915,
2.1691297622140002,
13.007380186919999
],
[
9.723901959194002,
11.324783364732001,
17.282113089014
],
[
6.71310797168,
11.907599653950001,
16.29609709392
],
[
9.618117194258,
8.367096538214001,
15.608004813725998
],
[
6.549944266972,
9.151627364258001,
15.046149173852
],
[
3.48137457717,
9.490063191816,
13.987114447144
],
[
10.184156718994,
5.774345507438,
13.997465958465998
],
[
6.81331975566,
6.359040707844001,
25.602040003539997
],
[
3.194180247772,
6.681701001856001,
24.904182371523998
],
[
9.699193125776,
2.1178013247600003,
24.776497555346
],
[
6.581786879588,
3.199407530782,
23.779662544748
],
[
11.497953848787999,
10.551025776214,
25.518791381375998
],
[
8.111897770916002,
9.728379894642,
25.157071920538
],
[
3.87025423131,
11.48368556806,
24.126141127354
],
[
10.612131925524,
7.433668100882,
24.322622485709996
]
] |
[
true,
true,
true
] |
Li84
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 84
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_surface_mp_Li_mp-135__3_2_1_"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5475913084940530705421874
|
5475913084940530705421874050506471636602052421159723509861168577938649929699821344693199773958011547991788052342293752458653985498529363656895797654511757
| 2025-04-16T19:03:50
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.737567
|
[
[
-0.04516636,
-0.00241959,
-0.02661135
],
[
-0.26157132,
0.04808941,
-0.39101193
],
[
-0.10983573,
-0.03009886,
0.34652709
],
[
-0.02103263,
-0.18424839,
0.11685751
],
[
-0.1421754,
0.33305564,
0.0030164
],
[
0.25080729,
0.06565694,
0.2857985
],
[
-0.21966589,
0.03012476,
0.54937268
],
[
-0.00526477,
0.10170214,
0.13538132
],
[
0.02760538,
-0.24144859,
0.13535029
],
[
0.32797486,
-0.03878065,
-0.23199378
],
[
-0.2364509,
-0.04986809,
-0.18354674
],
[
-0.12514116,
0.05638052,
-0.24225762
],
[
-0.02907952,
-0.21630512,
-0.00379062
],
[
0.12807953,
-0.00292354,
-0.00214993
],
[
-0.16775866,
0.17709627,
0.13704647
],
[
0.04917301,
0.03269431,
-0.06831719
],
[
-0.03590533,
-0.51539572,
0.14682245
],
[
-0.05242503,
-0.27379868,
0.05715956
],
[
0.10534325,
0.12143368,
-0.0159197
],
[
0.11045987,
0.1180058,
-0.0148451
],
[
-0.25850146,
0.20145352,
-0.02830573
],
[
0.18996485,
-0.16284218,
-0.11252211
],
[
0.14537015,
0.11064654,
0.16091608
],
[
-0.09632517,
-0.23806617,
0.01294864
],
[
-0.38421721,
-0.04011044,
-0.15552406
],
[
0.10627165,
0.07643273,
-0.10040893
],
[
0.17350649,
0.1622137,
-0.02151016
],
[
0.00126828,
-0.24818369,
0.06301811
],
[
0.1650266,
0.16884772,
0.22991565
],
[
-0.00569416,
0.07743144,
-0.1047922
],
[
0.06074945,
-0.00029598,
-0.11165759
],
[
-0.06571875,
0.35139234,
-0.02616699
],
[
0.11769382,
-0.03414136,
-0.34275021
],
[
-0.4362062,
0.04786189,
-0.17687499
],
[
0.45343716,
-0.01096817,
-0.05020607
],
[
-0.09728459,
0.36370276,
-0.1739521
],
[
-0.06765294,
0.03295591,
-0.25499405
],
[
0.31846414,
0.05788633,
0.04629047
],
[
0.0449014,
0.06163107,
0.13135335
],
[
0.01342694,
0.13387518,
0.32985683
],
[
-0.29862848,
-0.17496637,
0.05596776
],
[
-0.0383498,
0.16163341,
-0.22126051
],
[
-0.10406964,
-0.01382527,
-0.08830954
],
[
0.36454152,
0.24019684,
0.025784
],
[
-0.04289683,
-0.10291292,
0.30875765
],
[
-0.16012718,
-0.25842098,
-0.04021966
],
[
-0.15487322,
-0.2351303,
-0.24680106
],
[
-0.00666294,
-0.08724051,
0.04494636
],
[
-0.02336624,
-0.19209038,
0.0935076
],
[
-0.10284484,
0.03306053,
-0.05748368
],
[
0.1266766,
-0.05969284,
0.00137496
],
[
0.28550942,
0.23268417,
0.1388131
],
[
0.26937299,
-0.21560177,
-0.01169965
],
[
-0.0407323,
0.03163098,
-0.05089959
]
] |
[
[
0.0025689221129346295,
0.0005972357151998708,
0.000022003978551626115
],
[
0,
0.0027212650424414436,
0.00019750333133808766
],
[
0,
0,
0.002369435086441626
]
] | true
| null | null | null | null | null | 0.592428
| 0.282918
| null |
CO_6743064070018138532470938
|
6743064070018138532470938890586626341157088149021741102847719708654004903206217914452014687463102269986504180699777337452137526379258510392648966766056460
|
1049322189789191559227946659498910850387989543885948420626990136816782240908281817243357871052043852122653720010796827569062487261431985523701326245853319
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.052810676787,
10.275989284265998,
0.262346829069
],
[
0.19927626218399996,
10.243780631283,
3.6379637562719997
],
[
0.040032076193999996,
0.060469612782,
6.568848373214999
],
[
0.062021960883,
3.8664364992959994,
0.011596348728
],
[
0.262387950873,
3.2458159528769994,
3.5349125154479997
],
[
10.048544586342,
3.582809136657,
6.601529926944
],
[
0.218130609318,
6.745970263494,
10.015780789005
],
[
0.031530143217,
6.5232854143829995,
3.219456876513
],
[
9.822487749302999,
6.807447360474,
6.696182039301
],
[
2.990254221468,
10.277171536131,
0.136791681006
],
[
3.453316575861,
10.268792968566,
3.6845136384
],
[
3.2167839592529996,
10.119839514027,
7.168949139437999
],
[
3.432118285899,
3.533277923739,
10.159059434591999
],
[
3.559626719652,
3.3798010707599997,
3.4882701092609993
],
[
3.728071909287,
3.2196624855329996,
6.792252853895999
],
[
3.5021898399149998,
6.9715644802379995,
10.236820765955999
],
[
3.5775969479999996,
7.277449019291999,
3.4842607333709994
],
[
3.487725245358,
6.921498683867999,
6.826538157981
],
[
7.028230326149999,
0.007843984113,
0.13077761717099998
],
[
6.761154489620999,
0.000709351119,
3.3369727118939996
],
[
7.347356086092,
10.153364064738,
6.990069292038
],
[
6.549109907295,
3.349761592938,
0.152531051487
],
[
6.515770404702,
3.2123736457739995,
3.2466281085059996
],
[
6.8574925959419994,
3.6350749495409995,
6.817532482905
],
[
7.156160258393999,
7.060459540035,
10.215941169974998
],
[
6.5699689423739995,
6.871432887498,
3.32459504889
],
[
6.72372336753,
6.759540458814,
6.867032854469999
],
[
1.7540299887179998,
2.106628897116,
1.626542115867
],
[
1.797279846075,
1.653178764408,
5.130397388844
],
[
1.4915495137859998,
1.8127930466339999,
8.601180450953999
],
[
2.000102863854,
5.221101808016999,
1.8447138469889997
],
[
1.9343902210619999,
4.876716979968,
5.2056194488109995
],
[
1.751079499281,
5.11113182367,
8.498077807875
],
[
1.9774447498499998,
8.482729094531999,
1.919031227268
],
[
1.20528007524,
8.228668308968999,
5.224946696691
],
[
1.7124147230699998,
8.224535567667,
8.551083813231
],
[
4.8939058940399995,
1.50166547757,
1.7865881770349998
],
[
5.103328961361,
1.3858047947999999,
5.3396148471450005
],
[
5.1761865175979995,
1.480755040236,
8.545182834357
],
[
5.088391466058,
5.225501841045,
1.445256642933
],
[
5.3099351851079994,
5.270386290111,
5.034192928386
],
[
5.184935181399,
5.121998260377,
8.715416822466
],
[
5.212168096097999,
8.678921221416,
1.624671073785
],
[
4.967894299887,
8.58088684068,
5.335235375019
],
[
5.324420340566999,
8.72686924488,
8.397534997095
],
[
8.787904282467,
2.113722408306,
1.7688338381579998
],
[
8.542170662214,
1.9037750379839997,
5.196593212833
],
[
8.632258254326999,
1.9842812497649998,
8.668825818534
],
[
8.382217125105,
5.214008296826999,
1.604315780805
],
[
8.436333419169,
5.056491226605,
4.772298439160999
],
[
8.355703841976,
5.146136759325,
8.646692007531
],
[
8.561055850700999,
8.300384735144998,
1.762634726205
],
[
8.189016609462,
8.575592408415,
4.92752296881
],
[
8.905790214084,
8.636555482844999,
8.650783627029
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_25800_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5475693036802272268859554
|
5475693036802272268859554259937990706045671820929691234276714604996524212762067946786958262893741812574858687939423511114143020106532683878337804532677386
| 2025-04-16T15:23:08
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.223779
|
[
[
0.02722565,
0.0574665,
-0.26354043
],
[
0.01576449,
-0.27209467,
0.32164638
],
[
0.04981829,
-0.36003788,
-0.33211477
],
[
-0.23358151,
0.13635899,
0.09551994
],
[
-0.10665625,
0.22625835,
-0.149337
],
[
-0.21322496,
-0.00367464,
-0.04299421
],
[
0.60271618,
0.11350302,
-0.40255825
],
[
-0.04930855,
0.2287739,
-0.04208873
],
[
-0.02117343,
0.15479896,
-0.05481081
],
[
-0.47829762,
0.10227524,
-0.12849818
],
[
0.06096241,
0.06760672,
0.0770154
],
[
0.30247826,
-0.52044632,
-0.09925142
],
[
-0.06666242,
-0.29945259,
0.12354735
],
[
0.08112062,
-0.10054766,
-0.37233137
],
[
0.04860265,
0.06871345,
0.08708419
],
[
-0.35226736,
0.20970116,
0.04012566
],
[
0.10759828,
-0.22487508,
-0.05565646
],
[
0.04842619,
-0.09176841,
-0.30052846
],
[
0.55791556,
0.08524266,
0.18860902
],
[
-0.41292657,
0.18869887,
-0.44325542
],
[
0.06748655,
0.29916421,
-0.06162113
],
[
0.21862474,
0.61707941,
0.07163374
],
[
0.2832096,
-0.61744831,
0.08523412
],
[
0.24629622,
-0.34248106,
-0.14166674
],
[
0.31021144,
-0.31615614,
-0.43206548
],
[
0.16365494,
0.30083966,
-0.05769607
],
[
0.10208196,
0.01033398,
-0.44357277
],
[
0.16906629,
-0.00659783,
0.09586933
],
[
-0.1295125,
-0.25270586,
0.23965429
],
[
0.18975428,
0.12447281,
0.14847213
],
[
0.50835632,
-0.07926463,
-0.00539263
],
[
-0.12877288,
-0.11059445,
0.08375112
],
[
-0.16879247,
-0.05738432,
0.25758345
],
[
-0.22181758,
0.11920069,
-0.38493502
],
[
-0.0924301,
0.08179331,
0.13084046
],
[
-0.39602343,
0.07380347,
-0.10142328
],
[
-0.15839633,
0.1855705,
0.50057769
],
[
0.3488864,
-0.21489444,
-0.00489936
],
[
-0.07114667,
0.14559132,
-0.22461874
],
[
-0.08815948,
-0.11850423,
0.03285792
],
[
-0.28244475,
0.53988155,
0.50338031
],
[
-0.16959193,
0.23384373,
0.00090806
],
[
0.20179291,
-0.01592126,
0.50417879
],
[
-0.14723247,
0.22117155,
0.02042
],
[
-0.20132879,
0.04531359,
0.0111325
],
[
0.38554514,
-0.202096,
0.2096075
],
[
-0.14240867,
0.20087831,
0.13132728
],
[
-0.0439284,
-0.16694906,
-0.02083172
],
[
-0.51781332,
-0.07921592,
-0.11133385
],
[
-0.09285298,
-0.1848671,
0.19869153
],
[
-0.07691622,
-0.40251085,
0.09769043
],
[
-0.24130071,
0.37756163,
0.34423006
],
[
0.35772641,
-0.27398415,
0.13729606
],
[
-0.15035344,
0.09857536,
-0.06186242
]
] |
[
[
0.015342165701885145,
0.0006070367382557179,
0.00011903022895489252
],
[
0,
0.014583452571123676,
0.00027452173143082233
],
[
0,
0,
0.014521566416555717
]
] | true
| null | null | null | null | null | 0.790341
| 0.384112
| null |
CO_1236722233122408353291210
|
1236722233122408353291210575801603247279195467454309177081703690440498899577277515503486640513706409712142044142126142575457057789140518216912345072826448
|
12844364068453602580633474448466577172681949494456031654190862525289519631845136435010460765322853707985498706395922814899693648963777730580956441863377645
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
0.008456667432,
9.636759639737999,
0.22456819325
],
[
9.844910781424,
0.062908871108,
2.896368892796
],
[
0.030779490266,
0.28987907553,
7.116166536035999
],
[
0.090899249228,
3.264491993404,
9.89971038341
],
[
9.849347554126,
2.9803400271559997,
3.1277063902579996
],
[
0.378098394938,
3.277643500854,
6.605679607989999
],
[
9.568401577996,
6.683328093108,
0.172001866114
],
[
9.779083764512,
6.931281155454,
3.51785454372
],
[
0.21288568436799998,
6.863875957648,
6.6920031251920005
],
[
3.61979113354,
9.715996231416,
0.11422456432799999
],
[
3.42638953153,
9.875432204374,
3.1241033734999997
],
[
2.9985436986,
0.502556320912,
6.685154415652
],
[
3.181543202642,
3.6795436428599997,
0.060586265263999996
],
[
3.0009159327740003,
3.556395904798,
3.1900197214059998
],
[
3.123001624574,
3.332532433834,
6.470521814067999
],
[
3.744417795836,
6.342212729686,
9.835918128028
],
[
3.4850998459199998,
6.691080038254,
3.490390225898
],
[
3.404582843328,
6.461568863336,
6.6155457199939995
],
[
6.275383220507999,
9.725435539782,
9.61782146901
],
[
6.86131513582,
9.824166139484,
3.5076708104039995
],
[
6.332654313328,
0.17599198384599998,
6.718643612736
],
[
6.464556488802,
3.2457225589979997,
9.775599855746
],
[
6.736668622192,
3.4832437463779997,
3.0789217418679997
],
[
6.672499191502,
3.44232022546,
6.490263963742
],
[
6.451097285706,
6.537847606545999,
0.11860178303399999
],
[
6.548011488529999,
6.368217974606,
3.66023822249
],
[
6.541738467618,
6.41674455568,
6.94469073022
],
[
1.7510462930559998,
1.5551632745459998,
1.456164681862
],
[
1.7105892784399999,
1.7452794811099999,
4.568406884492
],
[
1.667233969352,
1.62393821426,
8.581075729644
],
[
1.219904054064,
5.222111247251999,
1.727502613304
],
[
1.6199183195299998,
5.21787298787,
4.778890557688
],
[
1.696435278724,
5.14328160788,
8.200912796177999
],
[
1.921787599588,
7.95884565377,
1.8948691933959998
],
[
1.749577294488,
8.52743743058,
4.958495483958
],
[
2.102246133134,
8.174500598952,
8.554097769456
],
[
4.97782075566,
1.6887825902379998,
1.387895951114
],
[
4.687038444524,
1.759364001164,
4.74238395814
],
[
4.74020031162,
1.7037306432339998,
8.431803638669999
],
[
5.031330021066,
4.982843142656,
1.764406239492
],
[
5.012421627336,
4.408117304258,
4.653112518136
],
[
4.96774620467,
4.561409289962,
8.106767854168
],
[
5.011131290756,
8.173924910323999,
1.560493357188
],
[
5.023717035243999,
8.24356338298,
5.086665609016
],
[
4.964967018189999,
8.149329109976,
8.067392737146
],
[
7.84360867151,
1.523589731,
1.236201997636
],
[
8.52361604917,
1.4684526563699998,
5.00442154054
],
[
8.209131247626,
1.912933905516,
8.263206275994
],
[
8.518682993168,
4.980580090808,
1.8253895313959998
],
[
8.60977083005,
4.996371825414,
4.946783198078
],
[
8.52733817392,
5.177634337906,
8.179185513304
],
[
8.05631569389,
7.9600962876859995,
1.644643153536
],
[
8.011282947247999,
8.440627555744,
5.338350721778
],
[
8.244039814948,
8.288308285307998,
8.319653538536
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_94400_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1045410895200289006084985
|
10454108952002890060849852684580924042229733922623047436215900618863730076696261887470414594487489052479920820325707665728122214266401377618932183982496074
| 2025-04-16T17:55:11
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.081826
|
[
[
-0.1788466,
0.10617858,
0.00078475
],
[
-0.09786344,
0.23789244,
-0.0438362
],
[
0.02132377,
-0.01506069,
0.06670657
],
[
0.09837675,
0.16304204,
-0.13998898
],
[
0.1449859,
-0.04263582,
-0.12530216
],
[
-0.03289962,
0.40050652,
0.11496876
],
[
-0.07091036,
-0.15546917,
-0.0864522
],
[
-0.29966854,
0.05616408,
-0.16352339
],
[
0.34836397,
-0.18384237,
-0.21727501
],
[
0.02195845,
0.01722872,
0.06020911
],
[
-0.35258937,
-0.02149111,
-0.08703698
],
[
-0.07684743,
0.21394705,
0.12295607
],
[
0.08920844,
-0.12408151,
0.1744829
],
[
0.01922057,
0.30222437,
-0.02928142
],
[
-0.02679232,
0.00541431,
-0.2619822
],
[
-0.26520081,
0.0738832,
-0.17230908
],
[
0.22877202,
0.0744591,
0.12936988
],
[
-0.00951738,
0.14328249,
0.04636213
],
[
-0.10736849,
0.11754902,
0.67478305
],
[
-0.11164354,
0.00985182,
-0.16312226
],
[
0.01537701,
0.13581126,
0.30829817
],
[
-0.23355723,
0.16100952,
0.11742805
],
[
0.26094937,
-0.08952017,
0.0320463
],
[
0.11521204,
0.1484243,
0.04944679
],
[
-0.04397154,
0.13282634,
-0.32758265
],
[
0.14684093,
-0.06906012,
-0.11093538
],
[
-0.09831043,
0.0107473,
-0.21682757
],
[
0.19039732,
-0.41355072,
0.02258858
],
[
-0.03002333,
-0.14631247,
-0.08018636
],
[
0.02137094,
0.05293786,
-0.02272018
],
[
-0.1181699,
-0.10220467,
-0.11852032
],
[
0.13879055,
0.0925296,
0.24643449
],
[
-0.06301864,
0.04706645,
0.01972873
],
[
0.1640699,
-0.18985709,
0.1967975
],
[
-0.07515357,
-0.14562212,
0.12733074
],
[
0.25623639,
0.02593275,
0.05518266
],
[
0.14791287,
0.04175535,
-0.3110331
],
[
-0.02071466,
0.17135998,
0.0798349
],
[
0.06383815,
-0.05715647,
0.04913984
],
[
-0.04810015,
-0.30942277,
0.10150099
],
[
-0.0103108,
-0.06468514,
0.00267316
],
[
-0.06485281,
0.18953545,
0.08450373
],
[
0.12764825,
0.09551896,
-0.16589015
],
[
0.33016504,
-0.19799142,
0.08531135
],
[
-0.44029427,
-0.3361146,
-0.100874
],
[
-0.13801732,
-0.27403793,
0.23261019
],
[
0.02329882,
-0.01050855,
-0.28508895
],
[
0.02052601,
-0.10899386,
-0.30520703
],
[
0.02304762,
-0.21890507,
0.25476802
],
[
-0.12446475,
0.0978964,
0.17829438
],
[
-0.15863556,
0.0360386,
-0.15278969
],
[
-0.17891409,
0.03896915,
0.13241646
],
[
0.09227761,
-0.04939391,
-0.12838476
],
[
0.36648831,
-0.07406527,
0.04919177
]
] |
[
[
-0.003671174172459876,
0.0001146257395194666,
-0.0003482891541142129
],
[
0,
-0.003865315477458252,
0.00010945826928396533
],
[
0,
0,
-0.004826936337479729
]
] | true
| null | null | null | null | null | 0.693309
| 0.267854
| null |
CO_9236020115106581937288926
|
9236020115106581937288926058876703200957663126949051654486009917071894911744190092800785818469142002162296704525231384876866302583987685621556000971965498
|
13069738669406699175835510940800309724115329407281899489613589514529700109673386965046267954811334244170936863740216243526019846592833391354085058978391713
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
10.521633466079999,
10.437456662819999,
0.10894592313
],
[
0.013148645895,
10.39974053085,
3.6003836558249995
],
[
10.368211372694999,
10.582134216884999,
6.867593996175
],
[
0.09613687099499998,
3.6281666703149997,
0.184197777885
],
[
10.45829922984,
3.7755291375449995,
3.4109327869649997
],
[
0.09669932315999999,
2.960780033475,
7.153595615925
],
[
0.14326611749999998,
7.3605249511199995,
0.057646040759999996
],
[
0.40221697180499993,
7.14851232183,
3.8860669064249995
],
[
10.146838690394999,
7.180603932149999,
7.240170800115
],
[
3.7641102973649994,
10.553894873279999,
10.384915140764999
],
[
3.71305449801,
0.18617166661499998,
3.3988241469599996
],
[
3.452320776465,
10.555868762009998,
7.205871830355
],
[
3.4522677149399996,
3.5419523044949996,
10.53914376933
],
[
3.5014557486149998,
3.335097255435,
3.3829269140699996
],
[
3.2937198782399997,
3.17581716969,
7.546823965394999
],
[
4.11810495525,
7.346866914585,
10.255975635015
],
[
3.3201763546049996,
7.026152445179999,
3.604225310235
],
[
3.5242934289749996,
6.9896567282849995,
6.931978850609999
],
[
7.17362103546,
10.600429830705,
10.205545961655
],
[
7.305797294235,
0.11445370942499998,
3.60088243416
],
[
7.296882958034999,
0.09990423927,
6.52009406895
],
[
7.238069563724999,
3.5391824928899998,
10.59604694874
],
[
6.69494240613,
3.7552384103849996,
3.467135554245
],
[
7.186716619829999,
3.270914034795,
6.9751072581299995
],
[
7.171594085204999,
7.12584443835,
0.10528467790499998
],
[
6.471181955205,
6.963370048799999,
4.212416509784999
],
[
7.09014464433,
6.714798028784999,
7.468887197474999
],
[
1.50752037447,
2.01771754965,
1.8301026095549997
],
[
1.8630325919699997,
1.7873244080999997,
5.2697098446299995
],
[
1.563033341925,
1.44229714794,
9.168957233865
],
[
1.95037186212,
5.553323695754999,
1.7056096595999999
],
[
1.595698016715,
4.889715039494999,
5.2599783609449995
],
[
1.7997408049499997,
5.36290710714,
8.80950785121
],
[
1.9154679909749996,
9.14672445489,
1.573136256285
],
[
1.939812618645,
9.183177722564999,
5.244059903445
],
[
1.4237256141899999,
8.868321245519999,
8.613487965554999
],
[
5.35732503471,
1.6858070984699998,
1.8142690504949999
],
[
5.212031966954999,
1.63991949165,
5.271269853465
],
[
5.445672473835,
1.745989480125,
8.670539717234998
],
[
5.25778161381,
5.683536678104999,
1.65653836128
],
[
4.908180450194999,
4.853229934904999,
5.608528906365
],
[
5.376543919065,
4.84438988484,
8.77028477193
],
[
5.347964981700001,
8.778530532915,
2.0916640908899997
],
[
4.891179537585,
9.202810486815,
5.233277801564999
],
[
5.847390667305,
9.260711222894999,
8.331794941635
],
[
8.952572334914999,
2.02104981342,
1.5942122940149999
],
[
8.9998713783,
1.967807879235,
5.156381039535
],
[
8.948858028165,
1.8383908197599999,
9.147350580884998
],
[
8.865211840154998,
5.700240446175,
1.7662165334549997
],
[
8.904201448724999,
5.164531289775,
5.2500664680749995
],
[
9.180779341634999,
5.1760031914799995,
9.127484345925
],
[
8.95578786333,
8.73488212245,
1.8820498425299999
],
[
8.583837185385,
8.60511485691,
5.3424784200149995
],
[
8.617510029149999,
8.927208925965,
8.737864180154999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_27300_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1104997316464231411783386
|
1104997316464231411783386144060753028508850487190745397014442322709532008911948952463377579524919095051809463680191718139480728459928927864487194616950121
| 2025-04-16T18:23:00
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.602983
|
[
[
0.14576839,
0.06563432,
0.25086715
],
[
-0.1093159,
0.00178534,
-0.1870145
],
[
0.33568767,
0.14401954,
-0.11585288
],
[
-0.04396512,
0.1363902,
-0.20679901
],
[
0.15516791,
-0.13734795,
0.1951384
],
[
-0.26258731,
0.11054523,
-0.01664787
],
[
0.10745168,
-0.0015557,
-0.313137
],
[
0.23225824,
-0.17781647,
-0.00083524
],
[
0.02510446,
0.45297626,
-0.03826218
],
[
0.15408403,
0.07323773,
-0.05519315
],
[
0.45183777,
-0.0253849,
0.20109918
],
[
-0.27040164,
-0.01686185,
-0.22653149
],
[
0.05613389,
0.3632705,
0.36606296
],
[
0.00796664,
0.10969592,
-0.08530251
],
[
0.4745477,
-0.21941422,
0.44240914
],
[
-0.09861299,
0.30182262,
-0.06086701
],
[
0.21648023,
0.53504761,
0.06026676
],
[
0.32689359,
0.25731745,
0.24320161
],
[
0.40820311,
-0.06052251,
0.48425164
],
[
-0.42238113,
-0.12011133,
0.00722348
],
[
0.06437293,
0.13060921,
-0.00837489
],
[
-0.10444648,
-0.00130919,
0.23950609
],
[
-0.18934644,
0.17537329,
0.04115087
],
[
-0.14857885,
0.18449476,
0.13513525
],
[
-0.0955174,
-0.04757229,
-0.08301107
],
[
0.26444218,
-0.33291086,
0.47393242
],
[
0.18309313,
0.2364525,
0.21982576
],
[
-0.10635836,
0.01904529,
-0.20066745
],
[
0.05846547,
-0.27447849,
0.01711879
],
[
-0.25007122,
-0.21896817,
-0.34592642
],
[
-0.03818639,
-0.10312158,
-0.08980052
],
[
-0.39708182,
-0.15391458,
-0.52425053
],
[
0.23283221,
0.34684047,
0.03090492
],
[
-0.07117739,
-0.16256592,
0.13160955
],
[
-0.11393968,
0.30635193,
0.22453366
],
[
0.15044833,
-0.13208615,
0.14892066
],
[
-0.13980092,
-0.16182172,
0.15179508
],
[
0.00724618,
-0.0435012,
-0.0789655
],
[
-0.17190397,
0.04781217,
-0.57241081
],
[
0.24441081,
-0.29683395,
-0.30415126
],
[
0.02176173,
-0.08476628,
-0.08537546
],
[
-0.04640085,
-0.14837138,
-0.10242179
],
[
-0.41235018,
0.17759275,
-0.24726091
],
[
-0.03310499,
-0.08949657,
-0.2349848
],
[
-0.28805302,
-0.4403504,
0.06782774
],
[
-0.127356,
-0.43320993,
0.20656942
],
[
0.18358475,
0.25816181,
0.07864455
],
[
-0.05358847,
-0.10094429,
0.27337752
],
[
-0.24994039,
0.24530217,
-0.11378178
],
[
0.0709497,
-0.33117041,
-0.17809085
],
[
-0.02930639,
0.02437483,
-0.21417932
],
[
-0.00857022,
0.10531331,
-0.30170907
],
[
-0.19535458,
-0.04532792,
0.19389621
],
[
-0.10149461,
-0.44773097,
0.10653643
]
] |
[
[
0.013562303018221648,
-0.0001255000087940367,
-0.0009059021715566404
],
[
0,
0.014215673699337506,
-0.0001609034214163463
],
[
0,
0,
0.014573856144736974
]
] | true
| null | null | null | null | null | 0.684882
| 0.352053
| null |
CO_1126522009955023451600104
|
11265220099550234516001045143172846233126896119285056750930993759886608773934894151445711800887700113312364290173920656206108922961105973093297066009737278
|
6838244078890679444487319944947476335729915093147103373203941922820994825319376252376106932314426691668667708601896309828853581914603166907482673416550667
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.917378068889999,
0.126770606152,
9.58938443592
],
[
0.223615329314,
9.890995648662,
3.358468199092
],
[
0.178542880008,
9.660114731836,
6.565976943989999
],
[
0.05196086151,
3.0801823014500003,
0.221650047446
],
[
9.757892467602,
3.36663702221,
3.5501923635479997
],
[
0.18218559942999998,
3.2673704365439997,
6.453132047236
],
[
9.700412935795999,
6.61108909596,
0.33604334809599995
],
[
9.647787054663999,
6.906447139122,
3.1132248435639998
],
[
9.755738598079999,
6.10398682002,
6.72032105029
],
[
3.1787342391639997,
0.091306201534,
0.033777041398
],
[
3.1635181931859995,
9.831987564292,
3.189146262798
],
[
3.4005927255960002,
9.895928704664,
7.050160857136
],
[
3.3563838092319997,
3.1750716684099998,
0.113013633076
],
[
3.3439767267319995,
3.2234692158260003,
3.400165921958
],
[
3.0066926703859997,
3.6343818625599997,
6.345269834814
],
[
3.456821623486,
6.190925728513999,
0.13132648684599998
],
[
3.1668730682939996,
6.240712869169999,
3.0329162799579996
],
[
3.007059920028,
6.358044166956,
6.802882740077999
],
[
6.454968295445999,
0.36154238405,
9.297311788204
],
[
6.809989516934,
0.156289536836,
3.3790044020459997
],
[
6.514949095084,
9.834637717114,
6.47212977196
],
[
6.803805827015999,
3.328433133776,
9.73767388596
],
[
6.776252178199999,
3.038236436934,
3.5284750063399994
],
[
6.869871059912,
3.278129858488,
6.3477512513139995
],
[
6.847726899065999,
6.717134911504,
0.12298892740599998
],
[
6.437648008276,
7.150271124412,
3.0473481983219997
],
[
6.479812237444,
6.54840851517,
6.678831766409999
],
[
1.65619662876,
1.702063131346,
1.8942935047679998
],
[
1.730549792766,
1.623908437262,
5.056838982686
],
[
1.855642961364,
1.871662986288,
8.379118203542
],
[
1.431697915172,
4.840221247902,
1.7921385502959999
],
[
1.617764450008,
5.19420027446,
4.974714022202
],
[
1.3907644685879998,
4.632179288542,
8.538564102166
],
[
1.7052591957980001,
8.288943527932,
1.372699756468
],
[
1.7729026095879998,
7.887976398529999,
4.7558828639
],
[
1.438288557396,
7.992225668528,
8.288209028648
],
[
5.209188030119999,
1.7455474740919998,
1.538041500696
],
[
4.812290423778,
1.6213178384359999,
5.15727679694
],
[
4.927189933394,
2.026235382906,
8.296745101408
],
[
5.204016758133999,
4.9386640032899995,
1.959137880746
],
[
4.917641442702,
5.142348595276,
4.939239691918
],
[
5.09548952609,
4.9682821906340005,
8.308199319972
],
[
5.155251961076,
8.5142362948,
1.4946167119459999
],
[
4.7255202516059995,
8.197518218406,
5.17588742069
],
[
5.0561342603999995,
8.330621399465999,
8.387703904632
],
[
8.301846893732,
1.835474008052,
1.5047706682639999
],
[
8.42252314096,
1.2613734866119999,
4.977076330709999
],
[
8.487873725904,
1.748723687212,
7.825355371735999
],
[
8.273280826984001,
4.758344429068,
1.8664222346400001
],
[
7.973962443087999,
5.425587400252001,
4.81419615165
],
[
8.367276884004,
4.8345834696139995,
8.524926237082
],
[
8.26664055643,
8.753286034743999,
1.6020918233939998
],
[
8.399674257828,
8.266114496132,
4.953433394298
],
[
8.269886249212,
8.485590822724,
8.108405589058
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_40700_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5556193301658182159688395
|
5556193301658182159688395514030904899589104760326338166505059979347160558198007980864173490682410052362470912738561052805369252221041414938096622089694122
| 2025-04-16T21:43:16
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.555788
|
[
[
-0.24561644,
0.21432071,
0.39619409
],
[
0.30014765,
0.62870966,
0.11405627
],
[
0.2823565,
0.30988864,
-0.12758191
],
[
0.2210864,
0.38356156,
-0.13667944
],
[
-0.19067076,
0.2711494,
0.03623084
],
[
0.14153765,
-0.62383789,
0.08275826
],
[
-0.06407759,
0.25382937,
-0.11557649
],
[
0.93914568,
0.03529976,
0.12401823
],
[
-0.00656085,
-0.06538159,
0.55210789
],
[
0.21968855,
-0.57255847,
0.02816162
],
[
0.09297745,
-0.20676602,
0.52634623
],
[
-0.08165895,
-0.3456802,
0.08441614
],
[
-0.11868564,
-0.37361053,
0.04555586
],
[
-0.47809608,
0.35440035,
-0.1483573
],
[
-0.49223662,
0.31250604,
-0.23463092
],
[
-0.05916376,
-0.28698276,
0.22013668
],
[
-0.20325145,
-0.13100445,
0.57174636
],
[
-0.51847872,
0.38664445,
0.48063976
],
[
-0.05485057,
-0.32200635,
0.16333546
],
[
-0.57104123,
0.06554137,
-0.23150651
],
[
-0.82146486,
0.17254103,
0.10992079
],
[
-0.05135755,
-0.08848231,
-0.45048998
],
[
1.12245025,
-0.28969822,
-0.03961821
],
[
-0.36604493,
-0.10529706,
-0.38655898
],
[
-0.11607561,
-0.24387254,
-0.31496739
],
[
-0.03862866,
-0.36389397,
0.03036406
],
[
0.38726428,
-0.66385509,
0.57032925
],
[
-0.48957486,
-0.72306881,
-0.2138148
],
[
-0.55514103,
0.06942673,
-0.12931541
],
[
-0.13257825,
0.33827192,
-0.04505042
],
[
0.59111805,
-0.42755722,
0.01025797
],
[
-0.39741878,
-0.13378046,
-0.46330006
],
[
0.17057046,
-0.3577941,
-0.14526064
],
[
0.34013337,
0.56846028,
-0.2007872
],
[
0.18751642,
-0.62802691,
-0.37174722
],
[
0.49998244,
-0.42622828,
-0.06150912
],
[
0.62071978,
-0.10811379,
-0.01175452
],
[
0.13950548,
-0.0755767,
-0.13014439
],
[
0.08676577,
0.09376846,
-0.60146216
],
[
-0.10175434,
0.00849273,
0.0092217
],
[
0.16995106,
-0.28549852,
0.10251429
],
[
-0.27028289,
0.55331935,
0.02250601
],
[
0.15523321,
0.32834684,
0.30064955
],
[
0.34323762,
0.31623905,
0.27273999
],
[
0.15762552,
0.44794647,
-0.21978508
],
[
0.26545876,
0.40281273,
-0.36460187
],
[
0.91807751,
0.60240295,
-0.71667936
],
[
-0.59593766,
0.44551059,
0.43792321
],
[
-0.07810616,
0.25123778,
-0.1724063
],
[
-0.26114817,
-0.36940061,
-0.02494401
],
[
0.27491825,
0.37234125,
0.12838528
],
[
-0.24901698,
0.1324769,
0.17967992
],
[
-0.80794991,
0.21487143,
0.04481413
],
[
-0.2105988,
-0.31634497,
0.41351984
]
] |
[
[
0.008500332505912946,
-0.0007107030867991556,
0.001775970097840539
],
[
0,
0.005937038249409963,
0.0023804291989329225
],
[
0,
0,
0.007982156501331467
]
] | true
| null | null | null | null | null | 1.311253
| 0.576669
| null |
CO_3107741513020528650609566
|
3107741513020528650609566836102434731658626324381968074172476508950605820443419388973494989662999848111577743436415073146425716656831633851778410062975217
|
7213423464754849022770246518922759898124044048808124359503299424182099161880184129637028922721955718796621091692348883796868339347683475617536599352499289
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
6.225142054931999,
3.8462148521789996,
0.542756410545
],
[
6.238167386349,
0.979819504359,
1.833179180967
],
[
1.334803477389,
2.2204643310389995,
0.27189736804799997
],
[
0.509817845541,
1.7619973382429999,
3.3503167372919997
],
[
0.643124453658,
7.910807044499999,
2.298893891718
],
[
6.128289926060999,
7.612900135422,
9.787431411393
],
[
3.8780534089259997,
4.790340630666,
5.247059946792
],
[
1.209731510523,
7.642600358361,
9.677039928554999
],
[
0.067665928482,
3.3581093191499995,
8.026287350582999
],
[
0.457952970246,
5.48852717988,
9.891479855963999
],
[
8.886370442145,
1.0940353149689999,
7.574009189289
],
[
9.149827559921999,
10.133070454463999,
3.010537551291
],
[
6.572672700987,
10.148336924199,
4.159336828737
],
[
4.590087725637,
1.7463196504679999,
5.308968822714
],
[
3.0988157840279995,
1.7265914649989997,
8.034151895597999
],
[
8.986892692023,
3.641962851711,
0.61836912765
],
[
3.143299295505,
6.949708241411999,
1.7002735104389999
],
[
7.620579632318999,
8.209772840030999,
2.107554137706
],
[
3.439623015129,
4.032177930317999,
0.24182704887299997
],
[
2.771650711404,
8.100265475978999,
4.419308873625
],
[
9.487869349703999,
8.709515843592,
9.446192401349998
],
[
3.453121247292,
2.9972860499519998,
3.220063423122
],
[
1.269183358656,
3.1250514949799997,
5.6034112198049995
],
[
8.295923019411,
7.124743200138,
4.997830973199
],
[
1.3164014700989999,
4.8033556816319996,
2.3802636613829997
],
[
2.1642713858729996,
7.604346800189999,
6.8953966187789995
],
[
5.743636571445,
0.590210972361,
6.8215829805990005
],
[
6.430041723813,
2.9875813042079997,
4.0023851833199995
],
[
2.641860017529,
4.938019309281,
7.822127874174
],
[
5.522432107278,
5.497183319622,
2.7068221873979996
],
[
6.572785785948,
2.2659142049099996,
8.829622352625
],
[
9.555802569912,
0.8011966682339999,
0.7446439072829999
],
[
4.941226809992999,
8.771208830043,
1.523994617142
],
[
7.304856701658,
8.209515828756,
7.456246623084
],
[
8.671755747069,
6.590899940609999,
0.99710094249
],
[
3.7104100944689997,
9.331616774955,
8.329457850573
],
[
5.088494270568,
7.951291460537999,
4.581123172364999
],
[
2.083867978602,
0.47135867835,
5.567522165364
],
[
3.865675745922,
6.429784712538,
9.773665887503999
],
[
10.140256489713,
9.088586913315,
5.465365323776999
],
[
9.723949626468,
6.693272671668,
7.3610290859220004
],
[
1.0885661150369998,
9.799099723278,
7.958713946159999
],
[
0.656067541467,
5.94775492605,
4.532003177487
],
[
4.353236415047999,
0.937895825181,
10.070760640952999
],
[
8.373386217696,
1.300127516166,
5.250257167053
],
[
6.950006374490999,
9.864503952539998,
10.079437341596998
],
[
8.020756467944999,
4.508553468755999,
3.540957420636
],
[
3.832922229036,
0.059955590232,
2.8263735520769995
],
[
4.886277799398,
3.6619274875529997,
7.894234957488
],
[
5.173369674023999,
6.829683975986999,
7.113845922077999
],
[
7.470608413131,
5.080989541338,
8.649488290203
],
[
6.980189778627,
4.331935320575999,
6.1304693816730005
],
[
9.553129652651998,
4.028394724349999,
5.672958470819999
],
[
2.1568489002509996,
9.985432897653,
0.36632331048299993
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_80600_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5577184420965712930839925
|
5577184420965712930839925275454704745721659359204689207177560091998241996977339421469809780085415231708368393748516195916580251747979806600828236924115158
| 2025-04-16T21:13:40
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.12063
|
[
[
-0.33538303,
0.19305326,
0.07440673
],
[
0.03423516,
0.00653118,
0.16336308
],
[
0.21413577,
0.16222104,
0.28950499
],
[
-0.10881317,
-0.07979908,
-0.14159025
],
[
0.14607393,
0.2051306,
0.1603462
],
[
0.00244676,
0.29677666,
0.20875248
],
[
-0.31169043,
-0.04326359,
0.24080209
],
[
-0.04901497,
0.06335382,
-0.06829972
],
[
-0.14960623,
0.06103026,
-0.06450203
],
[
-0.37342598,
-0.0615851,
-0.21725379
],
[
-0.08937391,
0.0281112,
0.22422358
],
[
0.007667,
0.07054491,
0.10427473
],
[
0.05913069,
-0.07375998,
0.09698402
],
[
-0.22122322,
0.3182617,
0.05124794
],
[
-0.08038202,
-0.08007955,
0.02357532
],
[
-0.15283193,
0.00269631,
0.20139991
],
[
-0.08347264,
-0.0822277,
-0.23759326
],
[
-0.01987555,
-0.19652,
-0.19099348
],
[
-0.14371894,
0.10491969,
0.00969627
],
[
0.15023017,
-0.18363419,
-0.15000361
],
[
0.04799363,
0.03743443,
0.4071561
],
[
-0.30430952,
-0.46290898,
-0.1999069
],
[
-0.12440202,
0.00570985,
-0.17788223
],
[
-0.16833429,
-0.00200832,
-0.02250123
],
[
0.24510408,
0.37900473,
-0.26484102
],
[
-0.10335888,
-0.22780389,
-0.23900084
],
[
-0.09373847,
0.05174103,
-0.12069393
],
[
0.20451862,
0.09853292,
-0.12597524
],
[
0.12766082,
-0.24639987,
-0.0878956
],
[
0.30806529,
0.10541023,
-0.01145492
],
[
-0.00165661,
-0.05013465,
-0.02544449
],
[
0.01122495,
0.06166658,
-0.3436499
],
[
0.18872427,
0.09819336,
-0.14579069
],
[
0.10955319,
-0.05290088,
0.57120048
],
[
-0.10274969,
0.04924072,
0.02452508
],
[
0.07740273,
0.22511308,
-0.42773887
],
[
0.41556148,
0.2770643,
0.05842456
],
[
-0.06922027,
0.0657651,
0.17429695
],
[
0.26457677,
-0.25298718,
0.24428148
],
[
-0.23286214,
-0.06589596,
0.05997578
],
[
0.02637268,
-0.1766296,
-0.02907339
],
[
0.20149621,
-0.24452612,
-0.32000969
],
[
0.0779705,
0.03693915,
0.1819691
],
[
0.15840473,
0.15937899,
0.1809483
],
[
-0.12746244,
-0.04910824,
-0.08722224
],
[
-0.04653791,
-0.0523972,
-0.0983229
],
[
-0.06574853,
-0.31522533,
-0.21223783
],
[
0.02409039,
-0.24913817,
0.05921381
],
[
0.25163513,
0.22839609,
0.30290558
],
[
0.04282367,
0.33926083,
0.15698117
],
[
0.03136481,
-0.14700411,
0.05696519
],
[
-0.13413766,
-0.11826902,
-0.09025221
],
[
-0.02290111,
-0.1023143,
-0.08256983
],
[
0.28776811,
-0.11496101,
-0.14472084
]
] |
[
[
-0.003875741756173802,
0.0011338789222207581,
0.0006562864707606149
],
[
0,
-0.004308692475211033,
-0.0005506614992044203
],
[
0,
0,
-0.004849441490489636
]
] | true
| null | null | null | null | null | 0.588941
| 0.285962
| null |
CO_1262255264960792457574957
|
12622552649607924575749579456557699007351031563001863599811709433640441465732158507794935687509606022109975719452381276015652977924589128392904516519890703
|
4637471133823465279194949730346880695623288912305934167518973809107913790997015888445310947383877119433661521958109239950963535393187797280452856268975463
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
10.53264903867,
10.51944733125,
10.336862623725
],
[
10.479099347639998,
10.560665523869998,
3.5897289016049996
],
[
10.322610298109998,
10.466396418554998,
6.931671093765
],
[
0.03245242869,
3.41650424709,
0.146821239675
],
[
0.13161380661,
3.3079828161599996,
3.3601422952349997
],
[
0.129671754795,
3.1170886738199997,
7.049595026925
],
[
0.13447912895999997,
7.048746042525,
10.250351113365
],
[
0.13482933502499997,
7.0732604670749994,
3.7240488459899996
],
[
0.20005256155499998,
7.276857538499999,
7.234546278464999
],
[
4.011992517555,
10.556919380204999,
10.580415023474998
],
[
3.5514184805549993,
10.334878122689998,
3.092775883065
],
[
3.627869525775,
10.497193327664998,
6.92081470575
],
[
3.2807304169199996,
3.4799446063799997,
0.03336508692
],
[
3.4822580888699997,
3.3484581474299993,
3.3443617976999995
],
[
3.6170237500649995,
3.7475763261749995,
6.9843718003949995
],
[
3.672080388405,
7.155357258555,
0.030096496979999998
],
[
3.31519918356,
7.09615120896,
3.5984840532299995
],
[
3.6065706296399997,
7.382725893179999,
7.470988433864999
],
[
7.259453358299999,
0.196677848565,
0.16592338867499998
],
[
6.909894643904999,
0.14566449842999998,
3.55153521591
],
[
6.812770828544999,
10.58588036055,
6.496948631744999
],
[
7.252979852249999,
3.9201324054749995,
0.21808286774999996
],
[
7.099387961985,
3.6246646096649995,
3.77002135125
],
[
6.9709260099599994,
3.8263726907999995,
6.95479530636
],
[
7.090929954899999,
6.74804638035,
0.23266417481999999
],
[
7.423508981294999,
7.1643883301099995,
3.8637386167049996
],
[
7.139958803999999,
6.965227202175,
7.20675265167
],
[
1.5509247019199999,
1.345332517155,
1.689065076105
],
[
1.7749716850799997,
1.8200103075,
5.303701057545
],
[
1.6380729505799998,
1.4641160470199999,
8.79131836044
],
[
1.703073318705,
5.4557647758900005,
1.6901156943
],
[
1.72891428138,
5.325498732015,
5.784374800214999
],
[
1.61319770766,
5.062377241845,
8.940113488844998
],
[
1.6051217435549998,
8.86868206389,
1.23815884896
],
[
1.8651126037499997,
8.904243897945,
5.29791735132
],
[
1.90535446431,
8.8619114133,
9.16221842019
],
[
5.022411301215,
1.688300990145,
1.67118334218
],
[
5.10475217571,
1.7799700807349996,
4.992601336469999
],
[
5.065868690189999,
2.09839229226,
8.532728324505
],
[
5.481648187785,
5.44740227955,
2.0785260573
],
[
5.12873598501,
5.659043478165,
5.34841069851
],
[
5.098745611079999,
5.436896097599999,
9.26352348372
],
[
5.541713834085,
8.671388701635,
1.62058387194
],
[
5.117370206355,
8.629915813695,
4.985268233715
],
[
5.654660596199999,
8.94033634725,
8.98208515512
],
[
8.825850800909999,
1.87139508831,
1.9784095719299999
],
[
8.811619699904998,
2.013440790735,
5.47972736058
],
[
8.590926205125,
2.1122413502849997,
8.717955495975
],
[
8.97145162551,
5.2167968919,
1.744270286715
],
[
9.187825912154999,
4.9214564437499995,
5.248347274665
],
[
9.007512237899999,
5.29859653884,
8.665233564734999
],
[
9.066707675189999,
8.866548990585,
1.7878019618249998
],
[
8.840315372625,
8.831263076459999,
5.452326389069999
],
[
8.4883582773,
8.908531269165,
9.02801521116
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_63900_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5601471178546363981938326
|
5601471178546363981938326936687747275612472707436972414996730381998153546938397954051321930445486623518297639106595776811786409996445099344550208516451894
| 2025-04-16T16:04:50
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.065919
|
[
[
0.00705597,
-0.03670301,
-0.01554469
],
[
-0.17066216,
-0.2014495,
0.47842092
],
[
0.28472139,
-0.15837164,
0.25946405
],
[
-0.0633448,
-0.06415245,
0.31546956
],
[
-0.36005748,
0.05191153,
0.0095696
],
[
-0.24175506,
0.13257457,
0.30645225
],
[
0.21284633,
0.62650832,
0.08837417
],
[
-0.05041461,
0.07182789,
0.27811329
],
[
-0.18067574,
0.06304695,
0.1895613
],
[
-0.09031384,
-0.01133065,
0.16904117
],
[
0.0113801,
-0.05096981,
0.0655527
],
[
0.07466705,
0.06381709,
0.01246482
],
[
-0.15098349,
0.37712614,
0.28598073
],
[
-0.09781118,
-0.08135714,
-0.04534128
],
[
-0.11003526,
0.09465435,
-0.06967973
],
[
0.30996189,
-0.09832159,
-0.0154274
],
[
-0.26219149,
-0.2220999,
-0.35366292
],
[
0.45048391,
-0.11539093,
0.3023777
],
[
0.33470119,
0.10874638,
0.18751019
],
[
-0.00765939,
-0.20801433,
0.08614119
],
[
0.44411678,
-0.03692009,
-0.14251879
],
[
0.18856533,
0.00283457,
0.05475291
],
[
0.26645771,
0.24834088,
0.29547749
],
[
0.07356472,
0.26772152,
-0.17664872
],
[
0.39203605,
-0.02238755,
0.14515654
],
[
-0.0078485,
-0.33884631,
-0.38987914
],
[
0.12238679,
0.06395968,
0.03386865
],
[
0.44737763,
0.1428446,
-0.26831322
],
[
0.18350622,
-0.1587661,
-0.29162673
],
[
0.07122575,
-0.26599563,
-0.1864624
],
[
0.13504297,
-0.15407463,
0.17172879
],
[
-0.13511436,
-0.29359056,
-0.28299306
],
[
0.02218381,
0.02348031,
-0.09727422
],
[
-0.13812348,
-0.0376792,
-0.03591363
],
[
-0.39021001,
0.23215172,
-0.04943358
],
[
-0.42642632,
-0.01586744,
-0.2495445
],
[
-0.14164104,
-0.13246379,
-0.35199797
],
[
-0.01068703,
-0.11257318,
-0.57717463
],
[
0.07144189,
-0.10207233,
-0.0900894
],
[
-0.03231316,
0.16436983,
0.21907631
],
[
-0.12509155,
-0.16811756,
0.31177326
],
[
-0.17384021,
-0.1184675,
-0.16928576
],
[
-0.08917736,
0.1880731,
-0.14534969
],
[
0.0172868,
0.14386701,
0.0345764
],
[
-0.35516405,
-0.11401156,
0.28940692
],
[
0.21107788,
0.0331242,
-0.25983108
],
[
-0.08605593,
0.31169318,
-0.18360225
],
[
0.11508929,
-0.12263488,
0.1058847
],
[
-0.45196054,
-0.23170651,
0.2408742
],
[
0.19593408,
-0.00061621,
-0.05706456
],
[
-0.39364855,
0.10261402,
-0.2980983
],
[
0.02335822,
0.1255643,
-0.09525005
],
[
0.11799322,
0.09058646,
0.0553094
],
[
-0.04125641,
-0.05648662,
-0.09437151
]
] |
[
[
0.0026867296989083614,
0.0001741889604285006,
0.00044774376974855934
],
[
0,
0.004281886616579445,
0.00014182089355825408
],
[
0,
0,
0.003637527251577282
]
] | true
| null | null | null | null | null | 0.667552
| 0.328613
| null |
CO_1059990075261875893907833
|
10599900752618758939078337221096287043755002536390203111952976723304632562691523117770102672367152741208583914354604958237973407032815152196117100392106068
|
763820717273265887169094199511933177585666594749913323484910339966869075469824251600226860494884282791684817112858246307435859542647549927673576275335463
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.044925570869999994,
10.151421059499,
0.136195414848
],
[
0.22401102729,
10.217729968449,
3.092452184859
],
[
10.252313405613,
10.214357980521,
6.6146066606159994
],
[
10.041276307484999,
3.200417481261,
10.201137320534999
],
[
0.26862818463,
3.5924316387929998,
3.393402107433
],
[
0.042345177669,
3.431326691172,
6.670964092997999
],
[
0.118358832363,
6.660406069821,
9.998890008012
],
[
0.322785600498,
6.764403112137,
2.9362612928159995
],
[
0.179825648892,
7.026174235949999,
6.811343651402999
],
[
3.5982606545099998,
0.153569377038,
0.209782883106
],
[
3.417951824421,
0.31320422016599997,
3.6460236298560003
],
[
3.158267632161,
0.08065013809499999,
6.735885141063
],
[
3.5994943086299998,
2.97382606077,
10.062577401956998
],
[
3.4475184014969997,
3.677296761798,
3.641962851711
],
[
3.442861357194,
3.5930176244999994,
7.007803070013
],
[
3.280553596806,
6.863475818424,
10.123005892935
],
[
3.8179127705759996,
6.669380903543999,
3.6454684855019996
],
[
3.0845567984909996,
6.969374744174999,
6.924675343226999
],
[
6.311364197469,
10.202175646086,
10.194701758208998
],
[
6.555052007973,
0.15513200558999998,
3.6874230060329993
],
[
6.608705681742,
10.270602327942,
6.774107857881
],
[
6.632073146864999,
3.07169595429,
10.161537023283
],
[
6.759735787383,
3.4757073981389994,
3.251161787397
],
[
7.019913441291,
3.205485743604,
7.157506997474999
],
[
6.261082511628,
7.136822730062999,
10.081606516757999
],
[
6.894512499993,
7.091938280997,
3.8061724955339997
],
[
6.9973992536009995,
6.8546654719169995,
6.922166913182999
],
[
1.491189698001,
1.749671077494,
1.82344359387
],
[
1.630767381228,
1.9728905100569998,
5.333487698349
],
[
1.503906615888,
1.8256127690309998,
8.656540679589
],
[
1.807868710605,
4.952987645937,
1.265430994041
],
[
1.7937022491269998,
5.387490907451999,
5.310037989618
],
[
1.65278810727,
4.891983449703,
8.628053549868
],
[
2.2404598082339997,
8.556995072556,
1.802697643752
],
[
2.075150156154,
8.413181843516998,
4.873735649177999
],
[
2.1566432912309996,
8.908164998265,
8.860473986075998
],
[
5.041450926792,
1.91041620933,
2.1383338079999996
],
[
5.135434809833999,
2.066391211902,
5.640667574229
],
[
4.919134120793999,
1.549356489759,
8.382258246908998
],
[
5.115079516853999,
4.989503807889,
1.383039353481
],
[
5.434462288071,
5.1998109939959996,
5.223671920767
],
[
5.283802278666,
5.135414248931999,
8.557930593597
],
[
5.166821026737,
8.461397158707,
2.0787791553569996
],
[
4.989257077065,
8.468295341328,
5.272514343468
],
[
5.12850578586,
8.675837086116,
8.124887156124
],
[
8.249763794421,
1.458909081861,
1.918784496444
],
[
8.656736008158,
1.493348592711,
5.111121543219
],
[
8.506600301754,
1.426916318349,
8.460667246685999
],
[
8.676248304156,
5.397534908078999,
1.333693188681
],
[
8.530008888681,
5.124373044557999,
5.1556461764999995
],
[
8.791687488434999,
5.002323530286,
8.681799747696
],
[
8.354336541993,
8.467236454875,
1.719138138024
],
[
8.671591259852999,
8.564407277727,
4.944824967843
],
[
8.485946875695,
8.645263024841999,
8.702741026382999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_30300_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1110305112850473074664337
|
11103051128504730746643377761247438340498473026900854945988879357560298480783503104968833676089369742651203949230583880000825442159124796733947896406240377
| 2025-04-16T21:27:46
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.303612
|
[
[
0.28437435,
0.29545936,
-0.24174901
],
[
0.15786338,
-0.01151265,
-0.17734941
],
[
0.33285669,
-0.08993473,
0.46145129
],
[
-0.0940055,
-0.14636412,
0.16201987
],
[
0.20781675,
-0.36111903,
-0.17415022
],
[
-0.33085861,
0.5426066,
-0.28174143
],
[
-0.59886391,
0.11884007,
0.09403078
],
[
-0.02891343,
-0.08113975,
-0.00747782
],
[
-0.06918415,
0.0900388,
-0.04496949
],
[
-0.60714946,
0.38403699,
-0.27804575
],
[
0.46482564,
-0.17303234,
0.52604614
],
[
-0.22066307,
0.02773749,
-0.13090375
],
[
0.56558115,
-0.17079924,
0.48515713
],
[
-0.12944112,
-0.0592099,
0.06947327
],
[
-0.03866983,
-0.26087732,
-0.06550281
],
[
0.80290687,
-0.28246415,
-0.04524193
],
[
0.00590739,
-0.07158231,
-0.18844364
],
[
-0.031174,
0.24408629,
-0.1101147
],
[
0.51163383,
0.14223363,
-0.07150838
],
[
-0.37169773,
0.19496758,
0.10304274
],
[
0.36644593,
-0.08002598,
0.30682779
],
[
-0.40524056,
-0.65072096,
0.59742693
],
[
-0.4357629,
0.28017226,
-0.49685741
],
[
0.18068213,
0.18507067,
0.32873031
],
[
0.14787636,
0.35197485,
0.13683966
],
[
0.05380955,
0.05845001,
-0.11799428
],
[
0.46713055,
0.10123161,
-0.17397179
],
[
-0.67224703,
0.56257494,
-0.27600136
],
[
0.5424002,
0.23278868,
-0.04665115
],
[
0.12960572,
-0.44343433,
0.40312592
],
[
0.10166524,
0.06826733,
0.11661381
],
[
0.38554918,
0.12015388,
0.46364488
],
[
-0.45319998,
0.04723319,
-0.31702284
],
[
-0.17162881,
0.04945093,
-0.19645514
],
[
-0.11301029,
-0.36703797,
0.08487613
],
[
0.04095003,
0.48344734,
0.07577738
],
[
0.28095633,
0.13702101,
0.0717908
],
[
0.07093877,
-0.22237925,
-0.20501551
],
[
0.05053836,
-0.36415694,
-0.2495275
],
[
-0.32029305,
-0.02793837,
0.15493847
],
[
0.44889376,
0.23015251,
-0.25476835
],
[
-0.52068537,
-0.45690501,
0.38732642
],
[
0.30166889,
-0.32616306,
0.20505467
],
[
-0.34777194,
-0.02430566,
-0.00883982
],
[
-0.73325457,
-0.26393474,
-0.10894879
],
[
0.09585485,
0.11631544,
0.03503888
],
[
-0.09229781,
-0.14086174,
-0.32287641
],
[
-0.21221392,
0.32379879,
0.65615343
],
[
0.04547083,
-0.47152174,
-0.53126995
],
[
-0.27378686,
0.6141965,
0.27106397
],
[
0.59369599,
-0.00241068,
-0.51864099
],
[
-0.41207498,
-0.02625504,
-0.09111926
],
[
-0.51516175,
-0.53520127,
-0.13877924
],
[
0.56135194,
0.10898152,
-0.32451255
]
] |
[
[
0.016759814636785893,
0.0023243358763658226,
0.0009796293989212605
],
[
0,
0.016669575291058947,
-0.0025581854502117573
],
[
0,
0,
0.016722814402710326
]
] | true
| null | null | null | null | null | 0.971893
| 0.495532
| null |
CO_2362950752837556854985945
|
2362950752837556854985945205414465784237711924286186186665210323547206520062294944714286093779930161012472800367220473031820347587554849200619565813907307
|
8757398630706955514120087853249894718124555177507960423662288417445152588739928269568862935362558402821467414442482552908567707988418127980350335700729515
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.633662831946,
9.549910062238,
0.166185425838
],
[
8.94823604065,
9.406424634541999,
2.986672602064
],
[
0.179068940306,
9.16322596621,
7.00062185813
],
[
0.365284360132,
2.7040789653779997,
0.29195353972399996
],
[
9.54724998375,
3.3628156407999996,
3.929253548088
],
[
0.6547465576899999,
2.1584452540259997,
6.671754766552
],
[
0.5501498893819999,
6.683874004738,
9.59801976534
],
[
0.7900036082719999,
7.458830303354,
2.549824190072
],
[
9.247772789197999,
6.1266768924960004,
7.155879125702
],
[
4.378102090274,
0.508809490492,
9.588620159638
],
[
3.11953756714,
9.751956919333999,
3.234347745762
],
[
3.122604597934,
0.52635806798,
6.178042214045999
],
[
3.1664363389899997,
3.5670858470799995,
9.459715535296
],
[
2.607383127206,
2.7588487903659997,
3.8615803573
],
[
3.253325619154,
3.2767998192439998,
6.75114024322
],
[
2.9765682740759996,
6.254092666938,
0.127485254104
],
[
3.2946560923779997,
6.801890173477999,
3.3563143295699995
],
[
3.111338967024,
5.8709619593380005,
6.926606166768
],
[
6.710703079936,
0.387120825332,
0.272816855676
],
[
6.40776182795,
0.091782633502,
3.311043366944
],
[
5.68353560826,
0.30379485926199995,
6.7058295779299995
],
[
6.272852175678,
3.7659068627259997,
0.33732375901
],
[
6.998477914273999,
3.933412402142,
3.806264620682
],
[
7.509957408919999,
3.9895718203699997,
6.274221917586
],
[
6.896789466104,
6.068175017091999,
9.720403227119998
],
[
6.647536141512,
7.058379308584,
3.4144092526680003
],
[
6.252693148031999,
6.77545812492,
5.981881276887999
],
[
1.9861059152679998,
1.016904333032,
1.6623505416799997
],
[
0.42516590310999997,
0.690141482646,
4.47632648101
],
[
1.96696923122,
1.248470120812,
8.506583606314
],
[
1.5764736794479999,
4.576516153614,
1.875127043722
],
[
1.31783067482,
5.044957960484,
4.777510890114
],
[
1.249919268048,
4.443542006212,
8.311186945438
],
[
2.395182313792,
8.638763700436,
0.7872541987899999
],
[
1.6417448590639998,
8.222550748058,
5.063598361232001
],
[
2.5227866758879998,
8.022627983486,
7.879896906406
],
[
4.4936864708440005,
2.151973719794,
1.9017973082639998
],
[
5.156363635668,
2.309226046232,
5.012580437992
],
[
5.564090143615999,
2.749250671344,
8.062985741441999
],
[
5.21370420815,
5.379641492337999,
1.92443775241
],
[
4.29146095176,
4.827069740452,
4.832816701065999
],
[
5.7058485054279995,
5.4051703052899995,
7.6930958722859994
],
[
4.9144255269179995,
8.45502969711,
1.4094247206680002
],
[
4.7460465288939995,
8.426781251673999,
5.050486556446
],
[
5.346023261596,
8.21532486321,
8.522365415254
],
[
8.047194006836,
2.00314828379,
1.9587607054379998
],
[
7.89457696642,
1.6461220777699999,
5.312325625525999
],
[
8.330571771136,
1.0088446922399998,
7.729592546168
],
[
8.715747165932001,
5.399641709328001,
1.987773427156
],
[
9.017695851317999,
6.0400556053139995,
4.396772268019999
],
[
8.240188656539999,
3.803803055514,
9.097438651962
],
[
8.074876689309999,
7.865097738399999,
1.258217124824
],
[
8.21155311013,
8.979541591214,
5.505598193878
],
[
7.657472657012,
8.155254732578,
8.375654146108
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20500_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1116898380325480758565045
|
11168983803254807585650453358367961332679269811007339249320234627161604350412757776101805786835205933123176270097260327756519964019021609896154122176629842
| 2025-04-16T20:40:07
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.337899
|
[
[
-0.04951617,
-0.24826999,
-0.0338781
],
[
-0.15324907,
0.16312234,
-0.13350488
],
[
0.19315091,
0.3305313,
-0.07277619
],
[
-0.03218942,
-0.11098366,
-0.29821306
],
[
0.01557133,
-0.11297197,
0.07673047
],
[
-0.20106351,
0.4710424,
0.10402393
],
[
0.17705116,
0.27232455,
0.11989036
],
[
-0.11120228,
-0.13916792,
0.0431792
],
[
0.12051023,
0.11371296,
-0.07333327
],
[
0.09713515,
-0.24490407,
0.39072329
],
[
-0.04647442,
-0.58802268,
0.00945763
],
[
-0.23971199,
-0.31913989,
-0.07068547
],
[
0.26903148,
0.11766663,
0.17236433
],
[
-0.08499853,
0.1375608,
-0.04631505
],
[
0.12948906,
-0.50673858,
0.14147089
],
[
-0.2157589,
0.18268776,
0.34862447
],
[
0.28946549,
0.15960112,
0.18659713
],
[
-0.14237584,
-0.15581693,
-0.30189861
],
[
-0.2171808,
-0.08380923,
0.22891418
],
[
-0.1084032,
0.15127596,
-0.07912083
],
[
-0.28763722,
-0.21233763,
0.22617874
],
[
0.40862264,
-0.07620821,
0.15792517
],
[
0.2341953,
0.09011903,
-0.09651979
],
[
0.01804023,
0.42277889,
0.27295153
],
[
0.38755315,
0.29642712,
0.39165901
],
[
0.25035826,
-0.17232869,
-0.14565527
],
[
-0.37536684,
0.13097647,
0.00485153
],
[
-0.02173834,
-0.15553831,
0.25334248
],
[
-0.14000234,
-0.01758651,
0.33702853
],
[
0.00752142,
0.20191304,
0.03375101
],
[
0.24693335,
-0.21039163,
0.033055
],
[
-0.25351262,
-0.05492696,
-0.1179168
],
[
-0.11602588,
-0.15984276,
-0.28144304
],
[
0.08471229,
0.07591565,
-0.06691385
],
[
0.16733382,
0.07870391,
0.27215189
],
[
0.15865719,
-0.13785333,
0.12691403
],
[
0.23803393,
-0.04649421,
-0.20527944
],
[
0.0853061,
0.1179428,
-0.28753043
],
[
-0.01289652,
-0.12722151,
-0.39599921
],
[
-0.02114383,
-0.04583063,
-0.2379971
],
[
0.11613356,
-0.12882532,
0.27031411
],
[
-0.12630319,
-0.20070124,
-0.51239245
],
[
0.02001631,
0.16177853,
-0.07508405
],
[
-0.38910403,
0.31623217,
0.08518444
],
[
0.11092584,
0.31875372,
-0.01977983
],
[
-0.17478225,
0.13349604,
0.36530618
],
[
0.12987219,
-0.05506651,
-0.41465977
],
[
0.17265566,
0.48087283,
-0.30777617
],
[
0.0747183,
-0.17776793,
0.12614351
],
[
-0.05671979,
-0.29222561,
-0.06175757
],
[
-0.02172081,
-0.586277,
-0.16270095
],
[
-0.29067902,
0.28438239,
0.03606666
],
[
-0.01271964,
-0.32034056,
-0.10099515
],
[
-0.30051789,
0.47777103,
-0.21467335
]
] |
[
[
0.013766111278659848,
0.0007533576288220421,
-0.0005197224632975995
],
[
0,
0.01371415427908858,
0.0009978013155639226
],
[
0,
0,
0.015763816524415983
]
] | true
| null | null | null | null | null | 0.62567
| 0.361718
| null |
CO_1178172603503652902558023
|
11781726035036529025580231788887175779794517464236457707173094162484542199515519047877418532608533737578991107083943605427217170631117664889076202255982933
|
5762402555215668610061465014483121680819340537098116347410612343716824838599756805017844895694156537084165946358208297265495078486532229216179308216143764
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
0.115048394606,
0.139247168314,
9.896355508302
],
[
0.040913595251999994,
9.91663364394,
3.3241551717299997
],
[
9.866022673005999,
9.601563228102,
6.772946931421999
],
[
9.768453376225999,
3.3627163841399996,
0.303298575962
],
[
9.830171167413999,
3.196431701642,
3.2632314338219994
],
[
0.434684616804,
2.8619863857719996,
6.3008326281319995
],
[
9.849764432098,
6.103579867713999,
0.055812019918
],
[
9.853784326828,
7.05928254419,
3.5338447916459996
],
[
0.009211018048,
6.579565180744,
6.5085966688440005
],
[
3.3747363656659997,
9.880186598388,
9.604461522574
],
[
3.6301436031779994,
0.181113627502,
3.0023750056759995
],
[
3.54822708168,
0.216707065778,
6.8858513821719995
],
[
2.772169034138,
3.557279289072,
9.917110075907999
],
[
3.215191210382,
3.348095878122,
3.422101643818
],
[
3.339698764686,
3.8309001236939997,
6.481579005992
],
[
3.30296387482,
6.448864010855999,
9.763123293584
],
[
3.08504587779,
6.7741578626739996,
3.0355565071140003
],
[
3.41626535221,
6.873364894343999,
6.825414001897999
],
[
6.644796657696,
9.772483196622,
9.777763650933998
],
[
6.714544312677999,
9.914985983384,
3.2546556583979998
],
[
6.6367965709,
0.103385737056,
6.785552527242
],
[
6.528100602534,
3.396294912218,
0.075216696948
],
[
6.381697029034,
3.0830408932579996,
3.546648900786
],
[
6.472090069296,
3.1113091900259997,
6.539058537798
],
[
6.488755262509999,
6.21222620775,
9.689861952838
],
[
6.64786368849,
6.971946609056,
3.3499023493339997
],
[
6.9656537368119995,
6.423980366194,
6.561063739320001
],
[
1.739740959482,
1.676514467062,
1.4478072710899998
],
[
1.9249042587119998,
1.4297822616340001,
4.59523595969
],
[
1.6394818072159998,
1.608464100966,
8.225181049548
],
[
1.2266832839419999,
5.215927557334,
1.996964593872
],
[
1.8172405596099999,
5.28576454331,
4.960222549841999
],
[
1.53346576867,
5.11176761833,
8.216029585496
],
[
1.5636397933100001,
8.284645714554,
1.458169666394
],
[
1.873002951198,
8.439535732484,
4.85876239199
],
[
1.5240860143,
8.2110071985,
8.310938803788
],
[
4.735257329952,
1.9370334225639998,
1.6064094881039999
],
[
4.809699824952,
1.500869881526,
5.17072607437
],
[
4.823307913038,
2.013500753428,
8.713206195436
],
[
4.842662961738,
4.99077374979,
1.855871251682
],
[
4.918554603974,
5.340861915275999,
4.671683439222
],
[
4.910147564872,
4.919547170574,
8.44108413638
],
[
5.03782140663,
8.019203628716,
1.4507849708899998
],
[
5.165525025386,
8.221806323108,
5.007915374972001
],
[
5.179331626792,
7.972007086885999,
8.220247993546
],
[
8.244287956597999,
1.458318551384,
1.451916496814
],
[
8.265072301202,
1.615680060148,
5.310687890636
],
[
8.237995084353999,
1.4198565956340001,
8.46902488617
],
[
7.942428602205999,
5.108730364534,
1.8292307641380001
],
[
8.418046665594,
5.037702298637999,
4.814374813638
],
[
8.40589765041,
4.84248429975,
8.160723774544
],
[
8.522484523246,
8.020821512273999,
1.438735212366
],
[
8.180376593224,
8.600768250988,
5.155053447756
],
[
8.541770092283999,
7.750942653734,
8.568172363843999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_89300_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5710249911312174570137108
|
5710249911312174570137108910461841030041717244555513234699481244004519880967102791705960385620747252515619794484410291129737396914459275774717430599183651
| 2025-04-16T16:05:10
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.72492
|
[
[
0.288349,
-0.03751925,
-0.04500387
],
[
-0.72364144,
-0.20383517,
-0.72539037
],
[
0.55126958,
-0.2275057,
0.31656125
],
[
-0.06699577,
0.2778868,
-0.06789774
],
[
-0.23664858,
0.22752702,
-0.17970488
],
[
0.64319974,
-0.39577752,
-0.05738508
],
[
0.00411852,
0.05491373,
-0.01680469
],
[
0.25286003,
0.43611913,
-0.09026424
],
[
-0.09428439,
0.48786355,
0.35381831
],
[
-0.42558428,
-0.08688931,
-0.49442807
],
[
0.27425525,
0.49529224,
0.6604953
],
[
-0.12044344,
-0.35155495,
0.83734119
],
[
1.17761182,
-0.59308135,
0.46033868
],
[
-0.30111581,
-0.13393154,
0.1053236
],
[
-0.1178438,
-0.12363457,
0.01730776
],
[
0.07206189,
0.20176711,
-0.16095449
],
[
0.00597829,
0.0541692,
0.37008555
],
[
-0.3137786,
0.08028438,
0.29228638
],
[
0.38233999,
-0.03397291,
0.13510039
],
[
-0.2899228,
-0.12760739,
0.04124292
],
[
-0.1379687,
-0.43655496,
0.32133073
],
[
0.23342738,
-0.06391705,
-0.06944888
],
[
-0.150485,
-0.35180874,
0.39591763
],
[
0.04528787,
0.33541046,
-0.26553018
],
[
0.55293748,
0.46932171,
0.86486943
],
[
-0.64673616,
-0.2712761,
-0.16990109
],
[
-0.41643451,
0.30264782,
-0.30139977
],
[
-0.24280964,
-0.23895322,
-0.19553144
],
[
-0.38466226,
0.72493002,
0.08855875
],
[
0.34098253,
-0.30936062,
0.61484479
],
[
-0.46937109,
0.47995583,
0.10157546
],
[
0.14007431,
0.01695948,
-0.1198553
],
[
0.09721607,
-0.12465018,
0.08520591
],
[
-0.03820553,
0.04996286,
-0.4587502
],
[
-0.20006697,
0.34700315,
-0.07059637
],
[
0.24076672,
-0.51008358,
0.14864095
],
[
0.35644901,
0.56339686,
-0.40800795
],
[
-0.22750019,
-0.17933197,
0.15410378
],
[
-0.01872833,
0.18347877,
-0.94255682
],
[
-0.36770122,
0.34695361,
-0.74802435
],
[
0.08432542,
-0.4002695,
-0.32519653
],
[
-0.18077269,
-0.06294852,
-0.1547869
],
[
-0.18242655,
-0.04322021,
-0.06924322
],
[
0.02718211,
-0.25319251,
0.36385726
],
[
0.19597698,
-0.06723652,
-0.15645399
],
[
-0.40784947,
-0.28168017,
-0.37902179
],
[
-0.11108649,
0.01778973,
-0.59510524
],
[
-0.03501107,
-0.1437064,
0.12786875
],
[
0.58840331,
-0.39491763,
0.25035346
],
[
0.08929392,
0.32860331,
-0.2075232
],
[
0.11673452,
-0.3866032,
-0.06927511
],
[
-0.28099273,
-0.03634754,
-0.39966899
],
[
0.42272187,
0.18976918,
0.32606428
],
[
0.00524392,
0.1993623,
0.51061821
]
] |
[
[
0.009790932826224398,
0.00306903827965282,
-0.0008685424140724049
],
[
0,
0.008368768746172931,
-0.0007376084787767738
],
[
0,
0,
0.006850657422849844
]
] | true
| null | null | null | null | null | 1.396577
| 0.532213
| null |
CO_6550448224753580916151098
|
6550448224753580916151098256405100858689415465828873238206453762689173481705175059931062739324366290860159093068920573036392572904144294881759848440015263
|
2494038048356041242650125204714047372857496446424782413156694958970704546537502765842336795689454960116037520312540800586414014494752511435274487070254314
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
4.181696809662,
3.5775661066469997,
0.10272226639199998
],
[
5.030625611889,
5.039405117043,
7.997820781763999
],
[
4.773583495536,
5.7775209379409995,
1.935274339848
],
[
2.254472062947,
2.9901205756049993,
7.130644179011999
],
[
4.4843327262,
8.941381135445999,
3.4306995836609997
],
[
5.792283665577,
10.188471804903,
8.87778626556
],
[
4.0630398442199995,
7.718007466446,
8.524961187239999
],
[
9.371772216560998,
8.644522832369999,
3.002477677707
],
[
0.8479624398329999,
1.143196431651,
8.425261373442
],
[
9.582099963569998,
0.8089789696409999,
0.7255119879719999
],
[
2.5704314439809997,
3.1599844674779995,
2.61832806519
],
[
6.183537069735,
2.715437205336,
6.057303411906
],
[
0.006949584875999999,
1.437525743781,
4.894543282002
],
[
8.244284314038,
5.456328807347999,
2.9199153757259997
],
[
0.777531070032,
7.857482345163,
9.853853405304
],
[
9.586068217655999,
6.843706511151,
7.672773482045999
],
[
7.943540000484,
0.7879862886989999,
6.474360748073999
],
[
7.9064892550799994,
4.8875422948709994,
6.542972478048
],
[
0.7900218179969999,
4.763796506184,
4.894769451924
],
[
4.0276545318779995,
4.414549024812,
5.532455547003
],
[
7.276739668173,
3.497039333964,
1.278538569066
],
[
4.17879772248,
1.0964100991499999,
1.6805042031659998
],
[
2.4810326420849997,
8.33590369335,
1.9854737820809998
],
[
6.092606480639999,
0.43330044874799994,
4.40805177978
],
[
6.422804286308999,
5.17682390556,
9.594734637849
],
[
9.438091405962,
9.630130230642,
8.696881169313
],
[
4.068457641897,
1.4609960134139999,
8.621330134913999
],
[
6.965560696853999,
0.306850901448,
1.3991488201979998
],
[
10.224186091677,
2.8577906103329997,
2.1678592632719997
],
[
1.3223230098749998,
0.586376364138,
1.9281499873049999
],
[
8.862920733414,
3.3328296901409997,
4.4608830174689995
],
[
6.702411992607,
7.804640827022999,
3.140050672989
],
[
7.846975724241,
8.839419622428,
5.554599638457
],
[
2.511483337947,
6.414579925509,
7.164908922195
],
[
1.4790896071739998,
7.905594855843,
5.00935535877
],
[
1.004924365701,
5.177913633365999,
8.636956420434
],
[
2.6040793601039995,
9.544411830204,
10.119376893732
],
[
6.138364768041,
6.6757753440659995,
5.4949833031079995
],
[
6.061179141933,
3.774837680886,
4.036732170111
],
[
8.439191384547,
7.117855297967999,
0.9312752147369999
],
[
2.1027840084419998,
9.726776750492999,
7.295121114561
],
[
3.4571717449859993,
1.4025208081259999,
5.0619604265369995
],
[
3.673050935535,
6.572950273164,
4.260917965068
],
[
4.742947751556,
9.288233271734999,
6.157003225704
],
[
9.113424482930998,
6.668681832876,
5.006805806921999
],
[
8.405728516541998,
1.136493577599,
3.49247481372
],
[
1.682447208405,
2.7952957487039995,
0.18965376004799997
],
[
9.164477202596998,
4.680668779397999,
9.861450658592998
],
[
0.33072210866999996,
6.2492188711739995,
1.9868822038679999
],
[
7.010362902311999,
7.388621816405999,
8.256518050728
],
[
6.925199646227999,
2.665299445809,
8.932324058115
],
[
2.833487624169,
6.001069344936,
0.44779588465799997
],
[
9.282640706391,
2.856803687037,
7.2374580649019995
],
[
5.44822781196,
7.8761310832769995,
0.32127437420099997
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_55600_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1119285538551256424996238
|
11192855385512564249962381272364552302803981629678485547195132714779201742764222190223422244219020057655956029429172534741324969279731191630051171090461970
| 2025-04-16T18:21:33
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.547043
|
[
[
0.30437399,
0.04695319,
-0.55016718
],
[
-0.13480922,
-0.50635911,
0.05048256
],
[
-0.23618493,
0.00967507,
0.05228613
],
[
-0.23045052,
0.71445871,
0.19965101
],
[
-0.07434008,
-0.19331465,
-0.39082538
],
[
-0.0186008,
-0.11742993,
0.520627
],
[
-0.44577926,
-0.22008791,
0.09467348
],
[
0.12803968,
0.69753706,
-0.05493815
],
[
0.00806809,
0.08983414,
0.07955397
],
[
-0.50387716,
-0.79670054,
-0.26835133
],
[
-0.34593136,
0.12267442,
-0.0212096
],
[
-0.20194895,
0.19458498,
0.46923713
],
[
0.27966327,
0.51960796,
-0.27494814
],
[
-0.58954444,
0.43053559,
0.21471421
],
[
0.45106308,
0.31565443,
0.31523702
],
[
0.51678345,
-0.255603,
0.24781215
],
[
0.06451678,
0.15484103,
0.14036076
],
[
0.19772925,
-0.05708312,
-0.26685516
],
[
-0.15951478,
-0.17505947,
-0.21833959
],
[
-0.68423111,
0.48813246,
0.67837336
],
[
-0.54180522,
0.015076,
-0.05443627
],
[
-0.23815077,
0.26340716,
-0.45966195
],
[
-0.27197203,
-0.32987334,
0.39530131
],
[
-0.11279702,
0.06649115,
0.08770255
],
[
0.88285304,
-0.39089614,
-0.08102025
],
[
0.15583218,
0.17682695,
-0.22188655
],
[
-0.06369312,
0.35009964,
0.01746181
],
[
-0.71658835,
-0.37707752,
-0.63270886
],
[
-0.08162839,
-0.00917139,
0.13417067
],
[
0.60001843,
-0.7232029,
-0.25401062
],
[
0.03648422,
-0.31298323,
0.40322042
],
[
0.25309248,
-0.08598416,
-0.14593106
],
[
0.40591923,
-0.2744866,
0.68864844
],
[
-0.00019975,
-0.55412821,
0.47046555
],
[
0.85954168,
0.16574524,
-0.50862244
],
[
0.37169439,
-0.2289485,
-0.22895239
],
[
0.35670724,
0.34565961,
-0.41786739
],
[
0.11921048,
0.82284537,
0.20493571
],
[
0.2035516,
-0.68062338,
0.15061851
],
[
0.23992111,
-0.01220081,
0.01759111
],
[
0.07221716,
0.11614684,
-0.0303744
],
[
0.23687352,
-0.24713933,
0.52304179
],
[
-0.33822173,
0.41916215,
0.23381955
],
[
-0.47408947,
0.02692261,
-0.4048818
],
[
-0.11763739,
0.00316947,
0.31830176
],
[
0.51695085,
-0.0237233,
0.10397987
],
[
-0.24023965,
-0.66692408,
-0.10898717
],
[
0.16776471,
-0.34278909,
-0.09677898
],
[
-0.30446961,
0.27413167,
-0.71197414
],
[
-0.53700005,
0.05711017,
0.06672124
],
[
-0.16195109,
-0.21354472,
0.09476023
],
[
0.01096097,
-0.44822864,
-0.20549973
],
[
-0.0018088,
0.96561258,
0.1863476
],
[
0.38763419,
0.3906674,
-0.55086838
]
] |
[
[
0.018957628351132662,
0.0012939284927056653,
-0.00009155427566204068
],
[
0,
0.013950226516749332,
0.00037122228116337274
],
[
0,
0,
0.020611720899728663
]
] | true
| null | null | null | null | null | 1.080109
| 0.572495
| null |
CO_5250877592554465302085697
|
5250877592554465302085697138364564356263945886394012209904927844539449465372038680610111937656826205716001520799315393276050592757909222559296437675819132
|
10984599791226614239170515789732023219918484018873396761817291537536959381353800945518241420906281139439395587644156764833662158341857402149086779127270266
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
6.695219040976,
7.60866815729,
3.313078128474
],
[
8.113030949414,
3.0668521320119995,
0.9386503822879999
],
[
5.635624418478,
9.610039746865999,
8.219791412909998
],
[
8.241488918785999,
4.7767267625,
8.755092505956
],
[
4.973542793614,
7.6281621653139995,
6.768917111026
],
[
3.4986285286779997,
2.186763179124,
4.1975641514
],
[
6.95029873151,
5.77008741578,
4.977195438701999
],
[
0.945727382146,
8.432825982268,
1.417950867762
],
[
4.947309258375999,
5.677600059992,
2.891882491764
],
[
8.034102053382,
3.1306046847299998,
6.831955015792
],
[
3.4724545474359996,
3.82172880831,
0.313978592578
],
[
5.128621399198,
1.03415514054,
6.049713278332
],
[
9.338404045444,
4.896053119152,
5.92671442526
],
[
6.600270120019999,
0.37199411034799995,
0.7155015592759999
],
[
7.373707791738,
6.913206517667999,
7.000879925446
],
[
8.864096169967999,
7.931619551931999,
4.3392133308859995
],
[
1.788992114174,
3.75428390784,
5.537211440088
],
[
3.0413332447259998,
4.158625763682,
2.886075977154
],
[
1.914303647424,
5.536695305456,
8.03437997203
],
[
0.9581543159779999,
5.094764952472,
3.2131266718539995
],
[
5.05469503883,
8.24778179103,
1.228817302132
],
[
3.9141863870999996,
5.264057111768,
5.434540350984
],
[
3.114664065134,
8.603755876454,
8.368001457622
],
[
0.29739280469199997,
0.980437436148,
0.352450473994
],
[
4.115459042248,
6.456824394988,
9.115106337441999
],
[
6.264554318902,
5.421904978166,
0.709526308344
],
[
1.6538243945859998,
6.884868741238,
5.81604324936
],
[
9.768016646922,
9.083344206242,
6.791458298512
],
[
7.365479414623999,
7.856998394943999,
9.584441454252
],
[
0.29876254659999996,
3.376503134214,
8.392904953616
],
[
2.112807041758,
6.4726359809259995,
0.5800459953739999
],
[
5.792956150244,
2.7826505374340003,
9.052207392
],
[
5.3984704807399995,
4.698899615394,
7.074925393806
],
[
0.8534782423419999,
2.4808705883699997,
2.526081997
],
[
7.852978500213999,
0.900565601846,
8.662307380188
],
[
7.831092406683999,
4.461854859982,
3.183171011866
],
[
8.467129083964,
1.665159505158,
4.064272382685999
],
[
1.3266049635639998,
0.225540908518,
8.03120375891
],
[
7.3653503809659995,
0.214652452916,
5.7211538824
],
[
2.545843998006,
7.190539551374,
3.218575862488
],
[
1.076974463664,
9.476341025845999,
3.9323900585439997
],
[
3.370438552288,
1.0610735467319998,
9.583855839958
],
[
4.74953043766,
8.479029957498,
4.205822305512
],
[
3.0886389688819995,
9.659926144181998,
6.066884680512
],
[
0.734608466326,
1.545416270534,
5.516734791129999
],
[
8.311008283449999,
9.507021259452,
2.1310404901999997
],
[
6.062557090136,
0.968973291918,
3.2348241777299998
],
[
9.888226387848,
7.751627524688,
8.972514219686
],
[
3.395232865956,
2.5426280822219995,
7.6954085524639995
],
[
9.200715206692,
6.429935765793999,
1.6399979418480002
],
[
5.54775249738,
3.083279109242,
1.888080037852
],
[
3.18956314077,
0.796624027494,
2.281255519444
],
[
6.062725826458,
2.879197490616,
4.75702431549
],
[
0.44304202757600003,
4.177871630056,
0.88814859368
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_91800_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1120184230918558618660762
|
11201842309185586186607622036779414837890421098886166654144874676099875468701848181894763494784457191590812434315216192510662438944489856283871829269499679
| 2025-04-17T18:16:17
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.928157
|
[
[
-0.04288593,
-0.03154163,
0.18777955
],
[
0.18090258,
-0.03863864,
0.1951027
],
[
-0.05127301,
0.25441123,
-0.03628249
],
[
-0.08296628,
-0.05417453,
-0.36488984
],
[
0.21322724,
-0.29255286,
0.18296061
],
[
-0.10206566,
0.39304557,
0.36027366
],
[
-0.08171938,
0.11414444,
0.03524644
],
[
-0.03608387,
0.18427102,
-0.1679564
],
[
-0.04061233,
-0.0912666,
-0.008237
],
[
-0.14102407,
0.22571754,
0.13999429
],
[
0.08029331,
0.15428303,
0.10619056
],
[
0.11562014,
-0.23506025,
-0.17724966
],
[
0.2105743,
0.01141392,
0.20402731
],
[
-0.1677894,
-0.03533394,
-0.20085509
],
[
0.02015629,
-0.23288159,
-0.15520588
],
[
-0.03040807,
-0.28157615,
-0.09237962
],
[
0.09739595,
0.06486282,
-0.0220097
],
[
-0.04781394,
0.24915641,
-0.02496428
],
[
-0.0560123,
-0.23199452,
-0.14397423
],
[
-0.08115782,
0.0358756,
0.27305186
],
[
0.06571022,
0.14020482,
0.00826109
],
[
0.01548842,
-0.13788044,
0.15740488
],
[
0.01196449,
0.1985146,
0.15337532
],
[
-0.03601111,
-0.24202819,
0.13027736
],
[
0.02412172,
-0.2724486,
0.04734073
],
[
-0.09848366,
-0.1662273,
-0.17495042
],
[
0.40969073,
-0.26766115,
0.14727421
],
[
-0.0924795,
0.21298367,
-0.15946931
],
[
0.24237014,
-0.0244806,
-0.22753627
],
[
-0.30002328,
-0.12329917,
-0.04632925
],
[
0.1679459,
0.35462702,
0.2016197
],
[
-0.05061467,
-0.22561895,
-0.01935498
],
[
-0.1367454,
-0.05317062,
-0.10769307
],
[
-0.00424875,
-0.18014032,
-0.16391922
],
[
0.02269685,
0.04416257,
0.0056176
],
[
0.12600526,
-0.21904748,
-0.17007346
],
[
-0.02993655,
-0.02199684,
0.16388262
],
[
0.05123722,
-0.13597879,
-0.07428974
],
[
0.24016084,
0.0650835,
-0.29359612
],
[
0.00166152,
-0.08970086,
0.10992634
],
[
-0.1156363,
0.05863122,
-0.16899344
],
[
0.13731671,
0.34494048,
0.11357584
],
[
0.14742527,
-0.1646357,
-0.05187938
],
[
-0.12105737,
0.10759514,
0.29140255
],
[
-0.4060662,
0.2221712,
0.13578807
],
[
0.05124396,
0.23110358,
0.04067765
],
[
-0.3623938,
-0.12665653,
0.00356366
],
[
-0.03811475,
-0.12765275,
-0.15042186
],
[
-0.20968793,
0.08329206,
0.01543032
],
[
0.04960938,
0.09056425,
-0.04071325
],
[
0.2336336,
0.21223223,
-0.01588487
],
[
0.04492127,
0.01034079,
-0.29364205
],
[
0.0604199,
0.08115631,
0.08610523
],
[
-0.05848186,
-0.04114002,
0.05660073
]
] |
[
[
0.002554251414526695,
-0.00003735590023159574,
0.00031982996340574243
],
[
0,
0.002578150221626303,
0.0004231539214830616
],
[
0,
0,
0.0028605492306532105
]
] | true
| null | null | null | null | null | 0.542862
| 0.264561
| null |
CO_8244145413762237100864787
|
8244145413762237100864787617676203607332376842372126717022948974131933658173401389634807346653199791568605215054864367087491188982864814086604193161384895
|
5034626933063107817825735076601437987216328508939851405013311412498988622235392797562338250948487231907064454424412722958793416333032658402279984787277694
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.11420553015900001,
10.244017081655999,
10.167715574333998
],
[
10.190013872553,
0.016644050169,
3.3816001496849997
],
[
0.049973272310999996,
10.134047097309,
6.861604776341999
],
[
0.09756147998999999,
3.3217884857669997,
0.189036932988
],
[
10.210903748984999,
3.6410273306699996,
3.215303574309
],
[
0.185068678902,
3.117865459731,
6.920552882376
],
[
10.258677004782,
6.9284174273909995,
0.086849250048
],
[
10.275979003815,
6.571377364160999,
3.5604388752809997
],
[
10.067265287612999,
6.960831689393999,
6.976550498972999
],
[
3.7413850933319996,
9.867536685585,
10.038788438343
],
[
3.3032322717119995,
10.217596322586,
3.6489021561359993
],
[
3.374958978339,
0.09332593417799999,
6.9435194099099995
],
[
3.2275373109989998,
3.586839073449,
10.124475997428
],
[
3.3851983075349996,
3.5793137833169997,
3.6286805090189995
],
[
3.287801314761,
3.6218440091039996,
7.0190190420539995
],
[
3.52218531711,
7.115007613041,
0.008861748762
],
[
3.30691267317,
6.632412401748,
3.4372276700459996
],
[
3.5814726780269996,
6.756075946827,
6.919154741039999
],
[
6.8692020296309995,
0.22647833553,
0.18453409545
],
[
6.836170940568,
0.206009957589,
3.2270232884489998
],
[
6.86271506505,
0.06953697056399999,
6.551083753887
],
[
6.820112876106,
3.400269448701,
10.278466872956999
],
[
6.8662206988409995,
3.159552688536,
3.1170635845529997
],
[
6.900649929239999,
3.3297249939389997,
6.770304091010999
],
[
6.797043544062,
7.332007372749,
0.119109305286
],
[
7.006908670775999,
6.674551970396999,
3.4707727816589995
],
[
6.641407796373,
6.9563596932089995,
6.536156539035
],
[
1.8975142433249998,
1.4322518724179998,
1.7974237723889999
],
[
1.578326800677,
1.723363403385,
5.204293270632
],
[
2.016973083945,
1.6627807056419999,
8.785714546404
],
[
1.6816350527759998,
4.984445825997,
1.5335040343169999
],
[
1.6305206504039997,
5.300096793500999,
5.407897602686999
],
[
1.6519245493859998,
5.373488933189999,
8.698669967787
],
[
1.719641880123,
8.634776964821999,
1.9269677354399999
],
[
1.6387450112039998,
8.429167944822,
5.178674386739999
],
[
1.6368945300239999,
8.629040473164,
8.627035785219
],
[
4.803756619221,
1.812710803026,
1.515688012734
],
[
4.942933364859,
1.886061820911,
5.219991519309
],
[
5.011154437695,
1.7218213357349998,
8.766829357917
],
[
5.14752462021,
5.269245160049999,
1.5163665224999998
],
[
5.299706136363,
4.9613970548549995,
5.21660925093
],
[
5.151318106629001,
4.895375998533,
8.508553587444
],
[
4.982677588425,
8.786742591504,
1.9166153212829997
],
[
5.215817656203,
8.454498976085999,
4.717863451116
],
[
5.626223540574,
8.557210962027,
8.281293937637999
],
[
8.75349561297,
1.523655362259,
1.585009093827
],
[
8.899364932208998,
1.8476026537199999,
5.009447882829
],
[
8.608870228301999,
1.8039724196759999,
8.663294935896
],
[
8.624352587508,
5.125113237029999,
1.4967103001879998
],
[
8.57204565282,
4.901194733799,
5.275886331395999
],
[
8.225779502238,
5.104973833520999,
8.594189744273999
],
[
8.562567076998,
8.554373557551,
2.0386339942019998
],
[
8.506004035596,
8.527161203754,
5.020232075928
],
[
8.545923026829,
8.768926569921,
8.545727698259999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_96100_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5772670614242048057729345
|
5772670614242048057729345355223176551455416676165097123767575679373395138489226703450170734458056708070490795292930449157041297794778977963087767034636462
| 2025-04-16T21:43:16
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.104686
|
[
[
-0.04801741,
-0.01565835,
-0.17297037
],
[
-0.05117776,
0.28838089,
0.29024672
],
[
0.28542083,
-0.23613827,
-0.16906033
],
[
0.23235029,
0.03616584,
-0.01284355
],
[
-0.14012485,
0.06111866,
0.01019826
],
[
-0.0821183,
0.21314395,
0.21632903
],
[
-0.07505339,
-0.12062139,
0.16743651
],
[
0.40236724,
0.12272777,
0.18695088
],
[
0.25742619,
0.09303189,
-0.07849651
],
[
-0.14550946,
-0.22373832,
-0.10503135
],
[
0.04733699,
0.25609333,
-0.11956659
],
[
-0.19048054,
0.1205793,
0.07449348
],
[
0.13779917,
-0.31938048,
0.08077396
],
[
-0.13081804,
-0.29326576,
0.02707535
],
[
-0.22384037,
0.15190973,
-0.07580922
],
[
-0.16855112,
0.02228907,
0.17461134
],
[
0.09400773,
-0.17535681,
0.02658534
],
[
-0.1633206,
0.2578018,
0.14592061
],
[
-0.18338296,
0.10321408,
0.10113819
],
[
-0.0829925,
-0.20981502,
0.19032506
],
[
0.18043928,
0.00854643,
-0.25406825
],
[
-0.03266766,
0.01274931,
-0.0829893
],
[
0.11556264,
-0.51788698,
-0.10505003
],
[
0.16928352,
0.15412425,
0.06457617
],
[
0.04920996,
0.11045876,
0.16472175
],
[
-0.12268238,
0.28468798,
0.03372104
],
[
-0.12591951,
-0.17590792,
-0.17311953
],
[
0.0362378,
0.11565632,
0.26248033
],
[
0.19668976,
-0.35348569,
-0.07914158
],
[
0.11965808,
-0.06043851,
0.03049109
],
[
-0.11318659,
-0.00087336,
-0.01967981
],
[
-0.01209468,
0.27218166,
0.06353587
],
[
-0.1967124,
0.10392144,
-0.26111101
],
[
0.10754832,
-0.18630293,
-0.42719949
],
[
-0.25225353,
-0.15299875,
0.26525675
],
[
0.25825852,
0.18042752,
-0.23004673
],
[
0.04157243,
-0.1488596,
0.06584769
],
[
0.20843146,
0.09567521,
-0.06915132
],
[
-0.1852188,
-0.09505793,
0.29695209
],
[
0.22837894,
0.27010109,
-0.20793324
],
[
-0.03694555,
0.08336147,
-0.00553614
],
[
0.21739523,
0.20100812,
-0.00956837
],
[
-0.00536755,
-0.06374383,
-0.1811272
],
[
-0.0761385,
0.10936736,
0.26821814
],
[
0.02733327,
-0.12504266,
0.17599137
],
[
-0.10238947,
0.04767127,
-0.16103709
],
[
-0.14562855,
0.01164365,
-0.52003345
],
[
0.13340794,
0.24525901,
0.42789094
],
[
0.00345277,
-0.21034767,
-0.39561531
],
[
0.08865274,
-0.0000055,
0.06196801
],
[
-0.07909288,
-0.3510514,
-0.04397757
],
[
-0.28154192,
-0.1487578,
-0.04786903
],
[
-0.05996993,
0.0687553,
0.01493846
],
[
-0.12502388,
0.08268245,
0.11935791
]
] |
[
[
-0.004203758444956582,
-0.00080502922290551,
0.00003279695216983159
],
[
0,
-0.004031201807685247,
0.00022816778453393346
],
[
0,
0,
-0.004187583018562544
]
] | true
| null | null | null | null | null | 0.540923
| 0.289177
| null |
CO_2327399381171238839166802
|
232739938117123883916680225455851791556535582800016976897448486768276526836372515334952231022515670057910549526842509005700576095069264798278590209366053
|
11181823911786438949221480251318387278411298192352268222987795150976072590700697705674510307253250083166363183802766180661005650300618514515516612799388307
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
10.603146580785,
10.389998434859999,
0.16219846962
],
[
0.01003924053,
10.554054057855,
3.472356808305
],
[
0.008033514884999999,
0.040454106659999996,
7.0973610117299994
],
[
10.235960827784998,
3.7833079571099995,
10.598837984954999
],
[
10.45494574146,
3.490673646735,
3.4935495813899995
],
[
0.016236826649999998,
3.6109641239099997,
7.069259628089999
],
[
10.59224774355,
7.30400381469,
0.23686664759999998
],
[
10.390645785464999,
6.93308253033,
3.6008612095499997
],
[
0.17183444256,
6.961534120034999,
6.778726554105
],
[
3.7789356874499997,
0.43760900898,
10.54733646879
],
[
3.583594989315,
0.16577481640499997,
3.5336216450699998
],
[
3.5934007591349997,
10.44883305378,
6.9517495748249996
],
[
3.1801682147399997,
3.68469841905,
0.028674448109999997
],
[
3.549805410195,
3.39056777367,
3.3664460044049993
],
[
3.5217040265549997,
3.005309265255,
7.38308671155
],
[
3.8470879101599995,
7.141794732765,
0.049654975095
],
[
3.570754100265,
7.101043481564999,
3.4992802260899993
],
[
3.8206420460999997,
6.740161437735,
6.807422226824999
],
[
7.44438338523,
10.118334039165,
10.328266656674998
],
[
7.24253734413,
0.6791344584749999,
3.43140392331
],
[
6.860589874875,
10.322769482685,
7.171169593005
],
[
7.310424259214999,
3.82885597017,
10.569017407905
],
[
7.093487520405,
3.8924979632549994,
3.6176392637549997
],
[
7.02666183582,
3.6759963289499993,
7.162764647445
],
[
6.909491376314999,
6.93469560069,
10.41251774607
],
[
6.879501002384999,
6.719276421495,
3.66345258444
],
[
6.98531629554,
7.158190743989999,
7.266117885839999
],
[
1.5797583346049997,
1.7369796331799998,
1.4893945575299998
],
[
1.51420612662,
1.9714691244599998,
5.338106150354999
],
[
1.2864342244049998,
1.819256833845,
8.968416506279999
],
[
1.751359306455,
5.39319462561,
1.83781775529
],
[
1.9308664455299998,
4.871185954965,
5.16870192564
],
[
1.872700401825,
5.426389915649999,
9.06012804609
],
[
1.8053016527699997,
9.008085302369999,
2.155051388655
],
[
2.0628304582049997,
8.948932314299999,
5.054630259194999
],
[
1.6396541840249999,
8.56408768578,
9.035709132285
],
[
5.531610919724999,
2.1417541704899996,
1.43374363011
],
[
5.211819720855,
1.695368785275,
5.444101852695
],
[
5.75129624553,
1.77040839393,
8.652329001855
],
[
5.016808004175,
5.06166621741,
1.8912507109649999
],
[
5.143200556725,
4.8051243563399995,
5.351074387065
],
[
4.97415715038,
4.914929876175,
8.925977898585
],
[
5.512211626185,
9.154312252965,
1.9617588653849998
],
[
5.474389371165,
8.873446988835,
4.8961567086299995
],
[
5.063342961599999,
8.89618915845,
8.69969171907
],
[
9.0113326677,
1.7111068335899997,
1.6091438071499997
],
[
8.832950432955,
1.7783463980699998,
5.875927155449999
],
[
8.730573526619999,
1.4530368005999998,
8.591371921935
],
[
8.721595516589998,
5.624595936135,
2.01920327235
],
[
8.723866549859999,
5.365337324985,
5.4387850878899995
],
[
9.164839659524999,
5.905758344805,
8.826041822399999
],
[
8.88954585552,
8.928365667209999,
2.0826754685549997
],
[
8.771950903814998,
8.789875086959999,
5.258535087464999
],
[
9.18817611822,
8.71558895196,
8.47303410888
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_26800_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_5761001193555016880595196
|
5761001193555016880595196199445635831350673523028877462572040388710138488723833107514014791953284052416923014261489629547347525859353233721131753528247537
| 2025-04-16T20:04:53
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.277364
|
[
[
-0.109335,
-0.38237135,
0.11740843
],
[
-0.11358126,
0.2136045,
0.01197095
],
[
-0.0246505,
0.10853652,
-0.01509736
],
[
0.32300368,
-0.10960599,
-0.11301997
],
[
-0.03935327,
0.14369473,
0.01364143
],
[
-0.14554696,
-0.04200935,
0.44451175
],
[
-0.11274391,
-0.02883117,
0.10221785
],
[
0.02106756,
-0.33196489,
0.00111417
],
[
0.14676733,
-0.01108103,
0.17345853
],
[
-0.16176206,
-0.01231153,
-0.04055459
],
[
-0.19613019,
0.0601655,
-0.18253523
],
[
0.47529928,
-0.26924994,
0.38109896
],
[
0.07632888,
-0.21108808,
-0.58708211
],
[
-0.02940626,
-0.06587058,
0.01935928
],
[
0.17821145,
-0.33094197,
0.02672286
],
[
-0.06805092,
0.03889045,
0.03726323
],
[
-0.01900289,
0.14844353,
-0.09604944
],
[
-0.07692653,
-0.05909209,
0.11658886
],
[
0.28026677,
0.10478045,
0.21612328
],
[
0.33727899,
0.03454703,
0.04443257
],
[
0.08707136,
-0.4652232,
-0.05961473
],
[
-0.05983174,
-0.17198135,
0.11016498
],
[
0.22106581,
-0.06938109,
-0.29379344
],
[
0.28818377,
0.280397,
-0.07501956
],
[
0.22808196,
0.12914852,
0.06566799
],
[
0.11723558,
0.11966315,
0.2467444
],
[
0.00020242,
-0.15690535,
0.26182847
],
[
-0.086608,
-0.00692711,
0.10249203
],
[
-0.24537069,
0.22545797,
-0.31263249
],
[
0.21440763,
0.46028296,
-0.12523734
],
[
-0.14220414,
0.36182702,
0.0500232
],
[
-0.01227622,
0.46521864,
-0.44610921
],
[
-0.14349958,
-0.10138048,
0.08220118
],
[
0.20300155,
0.06122366,
0.1599636
],
[
0.11890603,
-0.1895927,
0.06838616
],
[
0.0503286,
0.14938299,
-0.27786709
],
[
0.15973308,
0.15458699,
0.09759678
],
[
-0.25565948,
-0.25004378,
-0.03364262
],
[
-0.39470687,
-0.21374265,
0.56236724
],
[
-0.00537897,
-0.30121517,
0.29000584
],
[
-0.11534179,
0.26392973,
0.19080934
],
[
0.03483994,
-0.1335265,
-0.26886531
],
[
-0.15263379,
0.09347326,
0.15981261
],
[
0.03148968,
0.26429174,
-0.18448148
],
[
0.04323812,
-0.41782386,
-0.43823452
],
[
-0.35077471,
0.07118303,
0.22375481
],
[
-0.22253061,
-0.08197669,
0.00234962
],
[
0.04887065,
0.07122696,
0.10966788
],
[
-0.20867241,
-0.19076727,
0.03233088
],
[
-0.06876687,
0.07920224,
-0.20466079
],
[
0.10179227,
-0.10466903,
-0.31992689
],
[
-0.2560962,
0.26781861,
-0.31455156
],
[
0.05207237,
0.19736727,
-0.01331307
],
[
-0.02190292,
0.14122975,
-0.11979035
]
] |
[
[
0.0037681625805933124,
-0.0005692597171618896,
-0.0004804661795749005
],
[
0,
0.0029342262013863484,
0.000014862637296573391
],
[
0,
0,
0.0027929629429779283
]
] | true
| null | null | null | null | null | 0.719539
| 0.322021
| null |
CO_6074518681944924191505376
|
6074518681944924191505376801302938325698643253697768924256111693763678005246349591419904411813777077404384701430653167566192926028426219597361031677848661
|
7669004273812974194368786426861368254566674384838208271061456041254528020781777568862833073690087061553300227094624152058574070527106852979670806227934465
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.190312005632,
0.01603750356,
10.181069880183
],
[
0.30575089319099996,
10.117002109550999,
3.461098877268
],
[
0.048482606915999996,
9.981217912743,
6.730128088503
],
[
9.88516765905,
3.400505899074,
10.098528139104
],
[
0.149045978598,
3.2640843143039997,
3.4211798860349996
],
[
0.074399623887,
3.063379069431,
6.816257706981
],
[
10.271435044473,
7.090910235897,
10.136493844647
],
[
0.241703683461,
6.893607820304999,
3.7343224234949997
],
[
10.230899226179998,
6.917982769626,
6.6738734606309995
],
[
3.508861852614,
10.221667381182,
0.443251925316
],
[
3.729449489721,
0.086725884636,
3.5694239894549997
],
[
3.2871433658969997,
0.28230118445999997,
6.588494315076
],
[
3.397216154754,
3.6477507456239997,
0.341896958907
],
[
3.526749837354,
3.4242331799819996,
3.270797448807
],
[
3.4041246178259996,
3.75123376539,
7.347088794366
],
[
3.3461839959899997,
6.856711281665999,
10.27705845117
],
[
3.283925584734,
6.358479504401999,
3.501953389542
],
[
3.331123135275,
6.883204003893,
6.815692282175999
],
[
6.729007519344,
10.224350578892999,
10.234888041167999
],
[
6.503043206364,
0.00027757217699999996,
3.3151164730679996
],
[
6.564715631913,
0.289898437749,
6.5347378367969995
],
[
6.989421623625,
3.6944137127129997,
10.234394579519998
],
[
6.890904061692,
3.471636339543,
3.4068900591449998
],
[
6.949399827881999,
3.516191814177,
7.010784400803
],
[
6.767343321123,
7.112057123603999,
10.253176963497
],
[
6.747430087536,
6.479757984849,
3.3292109713889997
],
[
6.747203917613999,
6.969878486273999,
6.6890268454049995
],
[
1.7151698839379999,
1.684061239212,
1.606135420632
],
[
1.9284584008349999,
1.71138667797,
5.222356023039
],
[
1.699173502182,
1.232903647077,
8.761905021888
],
[
1.5121515375899999,
4.894748891021999,
1.560192085113
],
[
1.7700469313759999,
4.592801764701,
5.540381774724
],
[
1.527942310326,
5.3050519708829995,
8.605714129845
],
[
1.595042814003,
8.408977139057999,
1.632833751879
],
[
1.893165612552,
8.690589533300999,
5.047619197392
],
[
1.774087148619,
8.546334244869,
8.714892519465
],
[
5.170306099625999,
1.776287165133,
1.4639362223999999
],
[
5.249455291875,
2.220145637058,
5.2101325668
],
[
5.359672007045999,
2.022904904172,
8.311179208694998
],
[
5.189736152016,
5.363095397228999,
1.4214265575149998
],
[
5.176978112325,
4.937423043123,
5.191370743724999
],
[
5.147349852543,
5.514608684067,
8.758296583587
],
[
5.148429299897999,
8.320184883770999,
1.750925292516
],
[
4.9768588531589995,
8.225306601491999,
5.088607355529
],
[
4.831133460234,
9.174490361871,
8.737817925195
],
[
8.842914975768,
1.5343778726519999,
1.6068344913
],
[
8.760198467022,
1.601879313918,
4.9874888394929995
],
[
8.417777205114,
1.423832183049,
8.335225183583999
],
[
8.917006186124999,
5.4570792802709995,
1.7000576209679998
],
[
8.71432709466,
4.937556688986,
5.346358823001
],
[
8.477763636698999,
5.501192695512,
8.723867353188
],
[
8.763591015851999,
8.356536558507,
2.107471894098
],
[
8.343624312051,
8.410786498434,
4.980868229048999
],
[
8.429126823018,
8.571953128760999,
8.442460567965
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_63900_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1128085932794816734351577
|
11280859327948167343515778187577261305945386453813818422254365426295822699660221788554316595657708327709116909686312078530857043203672460764567256514457611
| 2025-04-16T20:11:56
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.049059
|
[
[
0.00324972,
-0.33277861,
0.07390645
],
[
-0.5295771,
-0.29817188,
-0.0573428
],
[
-0.57874469,
0.28601205,
0.36625826
],
[
0.60876275,
0.08575987,
0.16045964
],
[
0.26698707,
0.33669624,
0.01850576
],
[
0.69247632,
-0.23780993,
0.03478877
],
[
-0.16990474,
-0.45912774,
0.23351159
],
[
0.5367622,
0.00734683,
-0.07881799
],
[
0.71112242,
-0.84219375,
0.561207
],
[
-0.15002052,
-0.45942007,
0.23793889
],
[
0.2114641,
0.29358038,
0.05542271
],
[
0.24792696,
-0.18276291,
-0.12109047
],
[
-0.19769001,
0.10884832,
0.23972772
],
[
0.07726526,
0.68382134,
0.7186083
],
[
-0.07854502,
-0.07128691,
0.1215498
],
[
0.52154761,
0.25097558,
0.72172287
],
[
0.00013472,
-0.30414416,
-0.96190197
],
[
-0.10427204,
-0.02780452,
-0.01334861
],
[
0.76946414,
0.00129177,
0.20852489
],
[
-1.36804177,
0.1294434,
-0.35606471
],
[
-0.52128452,
-0.25027604,
-0.33791725
],
[
0.19993736,
0.24294657,
-1.01196779
],
[
0.06367959,
-0.52294178,
0.1345604
],
[
0.60392437,
-0.4430289,
-0.03329319
],
[
-0.37882628,
0.00813288,
-0.16957347
],
[
-0.20236709,
0.69961626,
-0.63633178
],
[
0.32043461,
0.22847617,
0.19843408
],
[
-0.19819043,
0.0978518,
0.01688348
],
[
-0.32529474,
0.06455403,
0.00221131
],
[
-0.36240665,
0.30742381,
0.51704115
],
[
0.67992914,
-0.35724671,
0.39326666
],
[
0.37187643,
-0.29299267,
0.38819406
],
[
-1.15780792,
0.82628192,
-0.54691468
],
[
0.36513445,
-0.0023047,
-0.26173675
],
[
-0.22306254,
-0.19482541,
-0.69245574
],
[
-0.07335232,
0.15157174,
-0.45659769
],
[
0.30008227,
-0.36944228,
-0.04309123
],
[
0.02798431,
0.18538999,
0.10759776
],
[
-0.00526212,
-0.41257556,
-0.34330114
],
[
-0.08762368,
0.63580077,
0.03441336
],
[
-0.23822084,
0.07169063,
0.27841653
],
[
0.01958757,
-0.25130773,
-0.3735329
],
[
0.39382253,
0.58189662,
0.50827668
],
[
-0.58340975,
-0.22616878,
0.53100841
],
[
-0.63903564,
-0.18583157,
0.22478869
],
[
0.52721072,
0.32029799,
-0.51022113
],
[
0.34959654,
-0.69162834,
0.26772302
],
[
-0.13777946,
0.56401099,
0.61615479
],
[
0.21851454,
0.31898364,
0.17921786
],
[
0.22908292,
0.34589935,
-0.50132373
],
[
-0.3088157,
0.05407466,
-0.39666526
],
[
-0.26166274,
-0.08756281,
-0.41775179
],
[
-0.57023977,
-0.16502397,
0.40043968
],
[
0.13347747,
-0.22001785,
-0.2295185
]
] |
[
[
0.01932803759459277,
-0.00047586591896423214,
0.0026503555943037764
],
[
0,
0.020919070765908907,
-0.0007889796690260131
],
[
0,
0,
0.017217757631631022
]
] | true
| null | null | null | null | null | 1.523935
| 0.634875
| null |
CO_2283222976330719078754048
|
2283222976330719078754048337247908408449271703217092346098159356867597552326010845777468827930367144787749524290439049846760254445253200816333824571684733
|
7200990546265526983414318830365510781856997669252763932304781325854979118908279257478206176330765958338363880915822063619675181364934574818745859593167413
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
6.831270144838,
1.011504770728,
9.162412061598
],
[
5.1175642072739995,
4.685351081304,
9.921924023918
],
[
3.834671876774,
8.519367864122,
6.238936174956
],
[
8.703131644446,
6.745204694951999,
2.590966075642
],
[
3.3706469912739996,
6.087381180802,
4.39369531156
],
[
6.105406190258,
6.944561696561999,
9.529641852266
],
[
7.362591045818,
3.2992616014019998,
0.692086913182
],
[
1.9502147070119997,
2.811871698138,
8.927431844714
],
[
2.010711641282,
1.44899835101,
2.2496521989
],
[
8.442096554312,
7.105466668087999,
7.421231880546
],
[
8.201041829836,
8.98510988984,
4.743584963726
],
[
9.679519408866,
9.491983875462,
2.236490765784
],
[
6.386908003684,
5.285238483012,
2.456959658976
],
[
4.25969882056,
9.336448689242,
2.407192369652
],
[
0.082799905772,
1.391856291848,
4.378816738226
],
[
0.778807457024,
8.126658888832,
6.860789075522
],
[
1.707055741344,
3.7811526857019997,
4.587553494206
],
[
6.767596997448,
8.34073565312,
2.157651200746
],
[
4.945790631477999,
6.284296468576,
7.171204354006
],
[
1.131267856684,
6.947509619363999,
0.392182914992
],
[
5.790057855772,
3.0003104671479996,
7.97160013458
],
[
7.502135984111999,
4.5727543262,
8.372418378992
],
[
7.589045115608,
6.520983900011999,
5.015955164432
],
[
2.235537901848,
4.78357547204,
0.756554113852
],
[
6.5117331793,
8.842815542064,
7.46529191192
],
[
4.832022647786,
8.81081519488,
0.17459246494
],
[
5.74219629432,
0.431111377044,
5.268166337492
],
[
3.862463741574,
3.8822058912479998,
2.944180825918
],
[
3.504921400922,
1.200568856696,
4.480068457092
],
[
9.531448323478,
2.019863105334,
8.607924656174
],
[
3.159756365772,
3.3439965780639995,
6.363384175264
],
[
7.561769385439999,
2.494677189776,
5.78696104798
],
[
0.701536147214,
2.806104886192,
1.580453871514
],
[
4.255470486844,
2.014602502354,
1.083892652866
],
[
0.470307832078,
6.2048018095819994,
5.593589222968
],
[
1.68428626354,
9.801565398002,
0.05498818964
],
[
1.3582579124379999,
8.928593147635999,
4.367263263002
],
[
8.636183027276,
8.372011426685999,
9.757644325951999
],
[
3.941313232278,
1.064567381164,
8.422245222312
],
[
8.702377293829999,
3.3695551680139997,
3.345138029654
],
[
7.718178030268,
0.945657902484,
1.788932560178
],
[
5.4335974127140005,
7.79308703157,
4.49945328279
],
[
8.467843731916,
5.34288675114,
0.469771846114
],
[
0.16734672876,
3.7375591606299996,
6.276772813748
],
[
1.407141817488,
5.749908536801999,
2.833370690694
],
[
2.98926320089,
7.006259636417999,
9.074113336862
],
[
4.096004736887999,
6.76473840564,
1.625804239468
],
[
2.22369658231,
8.048643154072,
1.988736216758
],
[
1.5524535677279998,
0.8031253387239999,
6.584081358774
],
[
0.31038550148599997,
4.853630822667999,
8.760204223946
],
[
5.871865194944,
4.491294385338,
5.584983670545999
],
[
8.981586278410001,
0.071703011184,
7.359960744327999
],
[
2.681746216878,
5.743258340582,
6.7762720295320005
],
[
5.961732174908,
2.508672378836,
3.474965740934
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_60500_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1129455439775244528947751
|
112945543977524452894775135523321005061051809281619923778592987042110388097866688221651362658352538858593738727116370523180505138365082077419123092941894
| 2025-04-16T18:26:51
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -98.08075
|
[
[
0.19079946,
0.10751045,
0.0531965
],
[
-0.12848554,
-0.18192937,
0.00304687
],
[
-0.07615603,
-0.01380471,
0.15067607
],
[
0.14079664,
-0.03664725,
-0.07019625
],
[
-0.13074526,
-0.39934551,
0.0116199
],
[
-0.2407319,
0.04559831,
-0.11761347
],
[
0.04161219,
0.27650942,
-0.00666045
],
[
0.09268271,
0.15706352,
0.00261604
],
[
-0.10439711,
-0.22526814,
0.10845564
],
[
0.0287586,
-0.10447949,
-0.08989265
],
[
-0.04246647,
0.31488136,
-0.07765953
],
[
0.0359907,
-0.0623725,
-0.08883334
],
[
-0.15318261,
0.02117746,
-0.03950039
],
[
-0.01481499,
0.01803619,
0.05236404
],
[
-0.14238783,
-0.06831464,
-0.07709625
],
[
-0.0512478,
0.18921179,
-0.20735445
],
[
0.09417193,
-0.09853753,
0.0520359
],
[
-0.10141385,
0.09003626,
0.01139625
],
[
-0.2629596,
-0.32588186,
0.14323782
],
[
0.13722804,
-0.06132269,
0.29444551
],
[
-0.15132924,
-0.26040528,
-0.34315147
],
[
-0.05211711,
0.18000008,
-0.35731235
],
[
-0.08433676,
-0.10217583,
-0.08241529
],
[
-0.54132771,
0.25562226,
-0.09978943
],
[
0.05694879,
-0.01331531,
-0.20219304
],
[
0.19091163,
0.09124235,
0.15378034
],
[
0.03674948,
-0.2265233,
-0.18308463
],
[
0.27055087,
0.01651717,
-0.02846053
],
[
-0.01711377,
-0.19544851,
0.03936256
],
[
0.25297444,
0.00652961,
-0.28614908
],
[
-0.03199269,
-0.01942438,
0.11096027
],
[
-0.00131182,
-0.06824485,
0.1392106
],
[
-0.00061087,
-0.01949131,
-0.15820265
],
[
-0.34393089,
0.20414996,
0.15906798
],
[
0.13865221,
0.19759045,
0.06301529
],
[
-0.22418458,
0.18621274,
0.22301523
],
[
0.07755308,
0.10077063,
0.002084
],
[
-0.03931593,
-0.01958599,
0.20521644
],
[
0.20448584,
-0.10051602,
-0.0207844
],
[
0.28183567,
0.00560949,
-0.22015544
],
[
-0.02840497,
-0.0332052,
0.27649925
],
[
0.03195046,
0.02475643,
-0.31353471
],
[
0.00414357,
0.05402655,
0.08288798
],
[
-0.25083049,
0.05697164,
0.04319831
],
[
-0.15420351,
0.07236656,
0.02157546
],
[
-0.15865269,
0.48832509,
0.0408793
],
[
0.43499703,
0.079214,
-0.0793873
],
[
0.34246914,
-0.22023054,
0.72675547
],
[
0.05706853,
-0.07317836,
0.39021491
],
[
0.22767495,
-0.08961358,
-0.36673968
],
[
0.03730023,
-0.12201151,
0.08228053
],
[
0.22734852,
-0.22033336,
-0.15062133
],
[
-0.10700266,
0.12167726,
0.02369363
]
] |
[
[
0.0015578053615298393,
0.0002002101240497642,
-0.00039046580250785796
],
[
0,
0.0017224873676049588,
0.0005086512119950165
],
[
0,
0,
0.001581341736677525
]
] | true
| null | null | null | null | null | 0.833043
| 0.275432
| null |
CO_9324899119017438826087924
|
9324899119017438826087924986809106518430392237298601340047647362843982265538017337602653510315084243517596656192737895066451913806734575807015934591562569
|
12723293854960541714528915228725911637066946867119711175845925593934420887492505490731258154188715228638263691007896675897527101839628643656058216716056345
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
9.894409784498999,
9.907280909151,
10.074112067979
],
[
0.13423184870699997,
9.977373024069,
3.1650013275659994
],
[
0.11720742185099998,
10.082202782916,
6.931326795024
],
[
8.490377750076,
4.92443883351,
8.563153062705
],
[
10.036619263181999,
3.8435419349189996,
3.6882454421129998
],
[
10.222315049595,
3.137295512121,
6.842421454775999
],
[
0.026492722227,
6.782774278073999,
10.277963130858
],
[
9.969621564015,
6.802718353014,
3.1613620479119997
],
[
2.029998415362,
8.868821712288,
8.914816450062
],
[
3.509067461634,
0.36710462475899996,
0.419432120349
],
[
3.3236492473979995,
9.961397203214998,
3.5191217427119996
],
[
3.136041297099,
0.11608685269199999,
6.947580188054999
],
[
3.7227157943159996,
3.314078147517,
0.21896332584899997
],
[
3.3457213756949997,
3.2209475419079996,
3.473836356057
],
[
3.107656971888,
3.1515339367559996,
7.096811214770999
],
[
3.393556314198,
6.234466423988999,
0.253402836699
],
[
2.7931368539939996,
6.394563887412,
3.1803706018109996
],
[
5.087342860056,
8.510774164859999,
8.844899102811
],
[
6.948546550449,
0.290864800143,
10.229192671314
],
[
6.662205148746,
10.000339551602998,
3.236265413898
],
[
6.784367747978999,
3.4756971176879996,
0.264814137309
],
[
7.121617943033999,
3.1446254736839996,
3.9631549823039998
],
[
6.8580888621,
3.5414097604799997,
6.635260086675
],
[
6.825623197842,
6.537307949547,
10.202350413752999
],
[
6.707408291793,
6.5309340699269995,
3.7604553299369994
],
[
6.428746386987,
6.636236729519999,
6.7646806843139995
],
[
1.5445452386910001,
1.869787866978,
2.0463648933539997
],
[
1.3311744781859998,
1.620106553541,
4.993317855209999
],
[
1.157136723207,
2.108880315885,
9.291337967937
],
[
1.097602631466,
4.6417778332649995,
1.5985278868919999
],
[
1.470443747883,
5.135157237656999,
5.361892584462
],
[
1.464892304343,
4.925117343276,
8.645026574469
],
[
1.779299337276,
8.462394362454,
1.5953820688859999
],
[
1.7902788589439997,
8.123026394493,
5.071685733183
],
[
3.0479583929309997,
6.68136790941,
7.288315455999
],
[
5.5321162921200004,
1.642116999132,
1.8751234210469998
],
[
4.979038308771,
1.440342587355,
5.145499371363
],
[
5.1791678483879995,
1.708806284769,
8.33826819708
],
[
5.119602915293999,
4.981053277167,
2.157198435585
],
[
4.395067570167,
4.998293593494,
5.438430542157
],
[
5.107029923721,
4.882474032528,
8.401616336142
],
[
4.93009308156,
8.135157326673,
2.022411442524
],
[
4.734743951658,
8.149601360327999,
5.124660897186
],
[
6.710656914308999,
9.974730948162,
6.6968811099689995
],
[
8.9696934975,
1.8258080976,
1.6040279281769998
],
[
8.741642252966999,
0.9334443898979999,
4.933639837155
],
[
8.069444683881,
1.617104661849,
8.297094990824998
],
[
8.427081013269,
5.216568129126,
1.201424906115
],
[
8.692717586658,
5.512974092358,
5.323968000723
],
[
10.184863366601999,
7.103349581607,
7.459125149364
],
[
8.204612053628999,
8.475697266048,
1.5338124478469999
],
[
8.349843984905998,
8.469097216506,
5.244099176903999
],
[
8.171272551036,
8.323351262679,
8.540659435917
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_19_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1140232253562006339131166
|
11402322535620063391311668148242955325745306971036418988020627803863306898137334874693861099403139617157625330329576316261866190753168612723923424728533938
| 2025-04-17T18:16:17
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.238651
|
[
[
-0.18224025,
0.42574453,
-0.10777364
],
[
-0.02120065,
-0.16159064,
-0.1034391
],
[
0.03950617,
-0.08865679,
0.19756554
],
[
-0.39013382,
-0.25566916,
0.14089433
],
[
0.035736,
0.1415098,
-0.37325373
],
[
0.08870068,
-0.02579154,
-0.0685959
],
[
0.16863574,
-0.12014015,
0.41132386
],
[
0.069979,
-0.14665815,
-0.15699693
],
[
-0.10515709,
0.10767421,
0.03384885
],
[
0.03396524,
-0.13521898,
-0.34409604
],
[
-0.02726313,
0.40584393,
0.37364625
],
[
-0.18862731,
0.07534467,
-0.07861943
],
[
-0.05820073,
0.05564265,
0.13901507
],
[
-0.16335748,
0.26458421,
-0.03225927
],
[
-0.03253718,
-0.05095818,
-0.06885703
],
[
0.37617006,
0.17778849,
0.00935877
],
[
-0.05632268,
-0.2728789,
0.13777862
],
[
0.07915328,
0.02976287,
-0.12883186
],
[
-0.07950924,
-0.1004512,
-0.11206654
],
[
0.05128934,
0.35735515,
0.40609072
],
[
-0.23177219,
0.12923303,
0.17552312
],
[
0.49015709,
-0.08149932,
-0.11013177
],
[
-0.09057986,
-0.14472282,
-0.27984721
],
[
0.0292203,
0.22088355,
-0.35623553
],
[
-0.3113844,
0.31404619,
0.40360045
],
[
-0.15004702,
0.17242732,
-0.23707034
],
[
-0.13916961,
0.0440219,
0.10073111
],
[
-0.43862494,
0.44273687,
0.11374458
],
[
0.02543233,
-0.54476861,
0.11507503
],
[
-0.15303346,
-0.31811321,
-0.3219057
],
[
-0.04390741,
-0.00529434,
0.41722839
],
[
0.21776619,
0.27669304,
-0.18931962
],
[
-0.03492593,
-0.08025977,
-0.21754654
],
[
0.06322483,
-0.2813394,
0.05038422
],
[
-0.12663753,
0.15710064,
0.11419824
],
[
0.04355052,
0.13067988,
0.00032224
],
[
0.17128789,
-0.24287229,
-0.20850715
],
[
0.06634223,
-0.0152586,
0.11433197
],
[
-0.11336723,
-0.11664249,
0.04518752
],
[
-0.19525194,
0.3664592,
-0.02651772
],
[
-0.01426998,
0.11853829,
0.19509123
],
[
-0.02864903,
0.19164823,
-0.02273639
],
[
0.21664895,
-0.46748423,
-0.30257036
],
[
0.15296532,
-0.0673805,
0.02160306
],
[
0.1737902,
-0.12063337,
-0.06405233
],
[
0.07871263,
0.08257318,
0.09725526
],
[
0.11964024,
-0.31351812,
0.166806
],
[
0.18206293,
-0.15972548,
0.07764783
],
[
-0.15555557,
0.0588833,
-0.13268457
],
[
0.10774531,
0.17791749,
0.33543312
],
[
0.14355968,
-0.59674012,
-0.09947691
],
[
0.47347565,
-0.30567446,
-0.05649729
],
[
0.2115575,
0.23855384,
0.02275707
],
[
-0.37854963,
0.05629435,
-0.21655356
]
] |
[
[
0.0031479642659381886,
0.00022396610045453486,
0.00012624613127796303
],
[
0,
0.0035609268079016525,
-0.00044457561716531577
],
[
0,
0,
0.003536050330812567
]
] | true
| null | null | null | null | null | 0.633518
| 0.331938
| null |
CO_4281642544297384730000928
|
4281642544297384730000928711674939557960532282143530135134910769184696542132138216208109386378748448085762787392757788455669796227670395702717101793149844
|
10272415265721933250945309620445531562098130111440315100383102782492168245621807785628645532193200307348632888938322978372651937861930119686036567985026381
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.277510494294,
10.146249992645998,
0.17092277832599997
],
[
0.050590099370999994,
0.173914389567,
3.576969840489
],
[
10.246504950797998,
0.506168285436,
6.41664629616
],
[
0.318426689274,
3.52074605397,
10.194989610836998
],
[
0.060675221801999996,
3.0644687972369997,
3.721872797334
],
[
9.975368336124,
3.3365306525009997,
6.995774942343
],
[
10.203707433284999,
7.014218071436999,
9.907465957268998
],
[
10.27664723313,
6.957141007484999,
3.67166307465
],
[
10.249373196627,
6.881600253536999,
6.725625250965
],
[
3.5445144566819997,
10.268268665565,
0.23030266330199997
],
[
3.344066223084,
9.814962459171,
3.237334580802
],
[
3.8299614591479996,
0.0842996982,
6.972325233612
],
[
3.6022289085959995,
3.536094767313,
10.243472217753
],
[
3.4957234362359997,
3.504975842136,
3.259735683531
],
[
3.6397936765499996,
3.5246526253499995,
7.174397778468
],
[
2.8954170609929997,
6.8469037314120005,
10.166666968332
],
[
3.284768581716,
6.821418493383,
3.371237455077
],
[
3.3500905673699997,
6.693365195727,
6.958539148821
],
[
6.778055551064999,
0.005520602187,
0.077288430618
],
[
6.4025312369369995,
9.879133034313,
3.0927708788399997
],
[
7.058609058855,
10.152418263246,
6.729644907306
],
[
6.603699102105,
3.601026095829,
0.162174114525
],
[
6.796385595197999,
3.6951641856359996,
3.3183548151329996
],
[
6.72485421714,
3.210523164594,
7.180195952832
],
[
7.2142962087989995,
6.880068466338,
10.044823063079999
],
[
6.9074658682529995,
6.633954469398,
3.5360433650579997
],
[
6.996998316011999,
6.729634626855,
6.674808981671999
],
[
2.151852601065,
1.4559380315219999,
1.7866395792899998
],
[
2.1226869615779997,
2.218120388211,
5.258090870714999
],
[
1.992885987252,
1.8739411691819998,
8.837209325462998
],
[
1.7204231943989998,
5.106834595152,
1.4958364618529998
],
[
1.4940990656339999,
4.885414241514,
5.413973349228
],
[
1.5937063553729998,
5.143504963868999,
8.534460323964
],
[
1.441535119671,
8.536444451007,
1.760979573594
],
[
1.885475835204,
8.556203477829,
5.228709341757
],
[
1.769532908826,
8.750565684435,
8.325530718291
],
[
5.105200003443,
1.877796338307,
1.911937716078
],
[
5.015564751174,
1.63808706234,
4.881456267879
],
[
5.263786240569,
1.6835472166619998,
8.796570702659999
],
[
5.198546498523,
5.250781470054,
1.6547722343129998
],
[
5.064551100189,
4.877796427322999,
5.0767025932709995
],
[
5.209587702896999,
5.260105839111,
8.689325037827999
],
[
4.843377477375,
8.404618227834,
1.636915090926
],
[
4.989606612398999,
8.387336789703,
5.172033215394
],
[
5.055607107819,
8.492094585393,
8.678427759768
],
[
8.475224365302,
1.686559388805,
1.6564171064729998
],
[
7.992043168302,
1.865973819657,
4.775433976715999
],
[
8.447014807758,
1.8055761700319999,
8.829509267664
],
[
8.965828047924,
5.082541889439,
1.829159524626
],
[
8.549007162129,
4.831791409098,
4.952699793309
],
[
8.535724819437,
5.385290890938,
8.514948027966
],
[
8.313667077837,
8.75719657533,
1.7449626309359998
],
[
8.362653426851999,
8.50511991681,
4.937587530339
],
[
9.024940641174,
8.909779029072,
8.520098533917
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_23000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6002984561086311471095101
|
6002984561086311471095101179878685838265750065071339857701625160391443228444871666402207094851403703799515384769900853700600946846451152909659844081581660
| 2025-04-17T18:16:17
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.797226
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0018665553480032408,
0,
0
],
[
0,
0.002021711213325926,
0
],
[
0,
0,
0.0018665553480032408
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1029098259591795693686937
|
10290982595917956936869379061689502210445068476777770431675620622521233231133654025577829111140899047587883579994042543708505272800993351506916401589804702
|
10290982595917956936869379061689502210445068476777770431675620622521233231133654025577829111140899047587883579994042543708505272800993351506916401589804702
|
[
[
3.426817,
0,
0
],
[
0,
3.392376,
0
],
[
0,
0,
3.426817
]
] |
[
[
0,
0,
0
],
[
1.7134085,
1.696188,
1.7134085
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_2_strain_-0.01"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1149982727979592549834878
|
1149982727979592549834878503167203707864165582403286209730701021326453578635926772008465759751984280146476515957792427283874953928522489465437625609771105
| 2025-04-16T17:21:42
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.873703
|
[
[
0.23362913,
-0.04920155,
-0.09427642
],
[
-0.20141335,
-0.05753441,
-0.01862814
],
[
0.01194865,
0.07064315,
-0.07802393
],
[
-0.0552922,
0.09983788,
-0.24329471
],
[
-0.09851159,
-0.21875536,
0.19667857
],
[
0.00671837,
0.36248729,
-0.29127563
],
[
0.25658937,
-0.11561502,
-0.29866083
],
[
-0.23457633,
-0.17426051,
-0.05181953
],
[
-0.0745521,
0.24494122,
0.01182464
],
[
-0.05705154,
0.2211786,
-0.16407798
],
[
-0.3335195,
0.18984586,
-0.04096562
],
[
-0.09170279,
0.09097227,
0.1862689
],
[
0.033464,
-0.00814641,
-0.00473294
],
[
0.13798975,
-0.17796853,
-0.14225765
],
[
0.09017008,
-0.11629777,
-0.04698376
],
[
0.16213608,
-0.25275884,
-0.03951137
],
[
-0.33316395,
-0.09805441,
0.12637656
],
[
-0.13579612,
0.06615319,
-0.22762513
],
[
-0.13532604,
-0.21249192,
-0.07280789
],
[
0.02693731,
0.51298572,
-0.41279286
],
[
-0.14159934,
-0.18157759,
-0.07943641
],
[
-0.04002039,
-0.34498152,
0.2682558
],
[
-0.26688425,
0.22620879,
-0.2311954
],
[
-0.00877449,
0.06243416,
0.0206376
],
[
0.46067358,
0.34947356,
-0.42142068
],
[
0.04602466,
-0.43934636,
0.03349992
],
[
0.36708026,
0.17789481,
0.15224583
],
[
0.41160553,
0.00758231,
0.03124399
],
[
-0.00868609,
0.09911659,
0.05169633
],
[
0.21497806,
-0.17541922,
0.42924981
],
[
0.17054393,
0.5623442,
0.12340529
],
[
0.08668463,
-0.03324411,
0.04299983
],
[
-0.12260453,
-0.0411252,
0.07767671
],
[
-0.21493226,
0.14384657,
-0.05073606
],
[
0.22748442,
-0.28284741,
-0.09406071
],
[
-0.21455203,
-0.01375743,
-0.00957236
],
[
0.1729333,
0.05400936,
-0.13085771
],
[
0.0096512,
0.00145516,
0.08038488
],
[
0.0604917,
-0.04223112,
-0.03739667
],
[
-0.36279717,
-0.38481212,
0.27826928
],
[
-0.22385967,
-0.17466779,
-0.48044027
],
[
-0.22222783,
-0.06987307,
-0.05432468
],
[
0.17222588,
0.34016575,
-0.04600185
],
[
0.12786836,
-0.38307635,
0.47423333
],
[
-0.22268055,
0.14144351,
0.23412717
],
[
-0.39390616,
0.15181701,
0.42997728
],
[
0.27074902,
-0.19736964,
-0.11262946
],
[
0.18987945,
-0.18379738,
0.1748267
],
[
0.21023055,
-0.04135096,
0.01904235
],
[
0.16515725,
-0.32164325,
-0.02912206
],
[
-0.06045379,
0.30391925,
-0.05508559
],
[
-0.09169929,
0.2950057,
0.15561248
],
[
0.37692911,
0.08825526,
0.2514041
],
[
-0.35419023,
-0.07181189,
0.21007694
]
] |
[
[
0.013930974868959965,
0.000026902764302276356,
0.0000714104415921833
],
[
0,
0.014480760827988735,
-0.00007786014873797864
],
[
0,
0,
0.01341641199911335
]
] | true
| null | null | null | null | null | 0.715505
| 0.330276
| null |
CO_4927317359039873243162000
|
4927317359039873243162000109674068155143534189170730453612621674481917196873449965430185763596378327385303124830214722992124650007698347800224645631922201
|
11688224999955096478879038384870740964848860629274146758140051497647999163003307890478785924834816409762548991277962268385211144486870143247139468203734954
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.821873310637999,
9.801009560706,
9.692055525024
],
[
9.766299506704,
9.841883453293999,
3.443878555022
],
[
9.66119662943,
9.86005734774,
6.616548212260001
],
[
9.836344931666,
3.24822382683,
0.036248532231999996
],
[
9.847491454584,
3.620346970836,
3.2437076487999996
],
[
9.834687345444,
3.288660990114,
6.561778387272
],
[
0.001012417932,
6.413826409876,
0.34199874769599997
],
[
0.323566785934,
6.839915399924,
3.434310212998
],
[
0.311437622082,
6.276177273788,
6.61803706216
],
[
3.328830160416,
9.897457257228,
9.902231502574
],
[
3.427550834452,
0.01215894085,
3.1803620483879995
],
[
3.461308024518,
0.20838935767,
6.595515726006
],
[
3.236134365642,
2.956280212772,
0.039275860361999995
],
[
3.3737934273959995,
3.3499420519979997,
3.4083744477399995
],
[
3.3157679839600003,
3.460712484558,
6.571713978938
],
[
3.10901636118,
6.653431987116,
0.072149666154
],
[
3.481993112462,
6.641491410918,
3.2165510266240003
],
[
3.4436601903699997,
6.5669099565939995,
6.746346146542
],
[
6.79466428863,
0.085281322272,
9.919412830419999
],
[
6.722703210130001,
9.685583990791999,
3.546877191104
],
[
6.72434094502,
0.08442771499599999,
6.662037539538
],
[
6.754673780316,
3.500365520228,
0.01205968419
],
[
6.926099957802,
3.0795371331599997,
3.357187788178
],
[
6.556279568308,
3.4366427445079997,
6.617848474506
],
[
6.313289338962,
6.519753117428,
0.1086860427
],
[
6.34438645054,
7.054806068823999,
3.194317534784
],
[
6.2384101146579996,
6.57381822013,
6.628746855774
],
[
1.326743922888,
1.465852131878,
1.6865691667199998
],
[
1.609287931244,
1.64408731624,
4.78402212701
],
[
1.4202933249379999,
1.7106686837679999,
7.851430096318
],
[
1.701785212698,
4.443958884184,
1.585069306204
],
[
1.780207899764,
4.988421366948,
4.86337782668
],
[
1.75947318349,
4.8120621334600004,
8.369281868536
],
[
1.7489023492,
8.339782789184,
1.721616693366
],
[
1.586111501134,
8.599686353393999,
5.237128779909999
],
[
1.8589382824760001,
8.286104787455999,
8.218838548973999
],
[
5.065216244789999,
1.58150599211,
1.7871757172959999
],
[
5.047677592968,
1.716981407344,
4.937601957028
],
[
5.03226303367,
1.782163255966,
8.335812522784
],
[
5.058685156562,
4.9773741006900005,
1.621466723426
],
[
5.189336698119999,
5.039429364521999,
4.97787038399
],
[
4.934217304922,
4.8939786549579996,
8.45994290178
],
[
4.8174219931,
8.235533519186,
1.4627255470879998
],
[
4.695594368616,
8.564221948776,
4.802017359468
],
[
5.162626730913999,
8.351336264408,
8.180614809208
],
[
8.537799825883999,
1.502954271386,
1.453981035342
],
[
8.185051581909999,
1.7923370636159999,
5.10988174179
],
[
8.106559415182,
1.8502433990599998,
8.159880092934
],
[
7.978945127419999,
5.200106045729999,
1.8963778946279999
],
[
8.122202264798,
5.342450021836,
4.95236142237
],
[
8.286114713122,
4.89777025937,
8.279077415927999
],
[
8.316497176748,
8.091194484214,
1.5162943664900002
],
[
8.021824004539999,
7.997545825504,
5.027468936991999
],
[
8.575169958374,
7.890805213339999,
8.058648225399999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_95000_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1151042069497872325261589
|
11510420694978723252615898941452636207291909271422798825805638384697375000560805246956536304056523007689760862275630306426523936594395128926083625143127760
| 2025-04-16T17:54:01
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.287049
|
[
[
-0.19312272,
0.0334313,
0.34196022
],
[
0.07380853,
-0.18983218,
0.03049661
],
[
0.1532221,
0.04745583,
-0.17511232
],
[
0.65022279,
0.09277562,
-0.4573088
],
[
0.34235054,
-0.14419137,
0.31192169
],
[
-0.06212894,
-0.08318069,
-0.17664065
],
[
-0.29078414,
-0.35304613,
-0.01737905
],
[
0.21583121,
-0.04458292,
0.17789366
],
[
0.26932807,
-0.27052311,
-0.03134981
],
[
0.05658117,
0.1893986,
0.45547783
],
[
-0.11677143,
-0.40160539,
0.36409142
],
[
0.24975267,
-0.31496328,
0.00767901
],
[
-0.07446276,
0.13273389,
0.13793482
],
[
-0.06151382,
-0.14466489,
0.04983228
],
[
-0.22660981,
0.22575284,
-0.26209742
],
[
-0.03075499,
-0.22665035,
-0.32291101
],
[
0.08608153,
-0.11529666,
0.02410447
],
[
-0.06289117,
-0.12163899,
0.16611837
],
[
0.10910683,
-0.5879219,
-0.2294899
],
[
0.12942587,
-0.13988955,
0.1000731
],
[
-0.11201972,
-0.09107949,
0.10182813
],
[
-0.04836833,
0.0523749,
0.0705252
],
[
-0.10990027,
0.15165517,
-0.30869555
],
[
0.07909077,
-0.24695792,
-0.34938234
],
[
-0.07462379,
-0.2609342,
-0.11396248
],
[
0.17869918,
0.40445808,
0.12100292
],
[
-0.26719474,
0.24054989,
-0.08709297
],
[
-0.40835474,
0.00276715,
-0.10746799
],
[
0.27300094,
0.1829008,
0.03138173
],
[
-0.29092102,
0.10561571,
0.07879719
],
[
0.40678074,
-0.1863476,
-0.14601937
],
[
0.02582435,
0.27275294,
-0.09645092
],
[
-0.08410515,
-0.03259573,
0.04443262
],
[
0.09706792,
0.30176292,
0.27542798
],
[
-0.21859991,
-0.08555254,
0.16718797
],
[
0.31563589,
-0.06765262,
-0.24185884
],
[
-0.19870374,
0.54466293,
-0.03225901
],
[
-0.0875892,
0.21658241,
0.28055246
],
[
-0.18417862,
-0.3368879,
0.17025835
],
[
-0.21900109,
-0.10171857,
-0.08879504
],
[
0.02701904,
-0.11429118,
0.12820275
],
[
0.06495144,
0.28788786,
-0.08081953
],
[
0.33666743,
-0.10679292,
0.14945125
],
[
-0.07323447,
0.01524954,
-0.43253551
],
[
0.304017,
-0.23256954,
-0.14018837
],
[
-0.37527154,
-0.24854994,
0.22191953
],
[
0.09136372,
-0.09959255,
0.17457762
],
[
-0.04086938,
0.16781743,
-0.31067383
],
[
-0.77284157,
0.5353537,
-0.21771324
],
[
0.00083996,
0.02590803,
-0.2031784
],
[
0.08176974,
0.54474683,
0.11241235
],
[
0.25662865,
0.14317162,
0.0596904
],
[
-0.0625952,
0.07505371,
0.08120413
],
[
-0.12765584,
0.35669041,
0.19294632
]
] |
[
[
0.014922656915354236,
-0.0004466067852386428,
0.0001149896195015056
],
[
0,
0.013981544842924225,
-0.0006496612711027272
],
[
0,
0,
0.01401729467178604
]
] | true
| null | null | null | null | null | 0.965032
| 0.361802
| null |
CO_2104734550495353386283829
|
2104734550495353386283829640101820428313376962010955632493182826835940471645536005854371190644043645181408657818052767115291513064664267294465490625302687
|
11337724993770743729305686467808499163938811597817177180799409533428060678844774496163465085687000159687440657616650530244035798360830370715142670764351513
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.904047899452,
9.765634487082,
9.472728083422
],
[
9.62878932994,
0.159634486278,
3.21601504066
],
[
9.74268634729,
9.82367978185,
6.6506925033
],
[
0.08900344702199998,
3.2254444233600004,
0.243943093282
],
[
9.812136232292,
3.207885920206,
3.1708433346939997
],
[
0.365423319456,
3.3306267059619996,
7.114092071841999
],
[
9.830965220693999,
6.748370982406,
9.740929504408
],
[
9.622317795708,
6.828590215017999,
3.212749496546
],
[
9.899174397446,
6.760033639955999,
6.574433611422
],
[
3.399758969652,
9.810816118714,
9.596798908422
],
[
3.23760336421,
0.25335262464999997,
2.969004916584
],
[
3.123200137894,
0.260231111188,
6.450789590059999
],
[
3.5608326775,
3.0314869840539997,
0.034719979667999994
],
[
3.3043336167279995,
3.351311793906,
3.029938580158
],
[
3.45140220985,
3.151418806332,
6.747676185786
],
[
3.318060812806,
6.971529731084,
0.41648094535999997
],
[
3.1823174045899996,
6.843836037994,
3.39968948999
],
[
3.21795054553,
6.71243014582,
6.4678617355800005
],
[
6.624488745059999,
0.270762242814,
9.84070229904
],
[
6.801205302524,
0.157808163734,
3.3786669294019998
],
[
6.758445533396,
0.276102251122,
6.524626619434
],
[
6.630483847323999,
3.3424878768319997,
0.297928790656
],
[
6.763487771724,
3.1073984776219996,
3.4887028626779997
],
[
6.412744512282,
3.5457059625159997,
6.664518956038
],
[
6.559882585065999,
6.672717556154,
0.041112108572
],
[
6.694206623044,
6.0345567863500005,
3.3759175199199998
],
[
6.734475050005999,
6.1666574751439995,
6.678325557444
],
[
1.792505799938,
1.521822962452,
1.4769391008
],
[
1.3065054899139998,
1.6360276754479999,
4.87067319119
],
[
1.8636827508239997,
1.5268155724499999,
8.333807538252
],
[
1.447241508128,
5.273496420133999,
1.853092065202
],
[
1.6067568864139998,
4.66228383352,
5.00189049571
],
[
1.9287851941179999,
5.0998667447959996,
8.58475815173
],
[
1.3018305012279998,
8.337797655984,
1.4326210021099999
],
[
1.6807825034419999,
8.574971445054,
4.66188680688
],
[
1.6107569298120001,
8.230888307498,
8.222014762094
],
[
5.202805826882,
1.2618697699119998,
1.6238885859299999
],
[
4.867626011728,
1.503331446694,
4.674929132004
],
[
5.272285488882,
1.8987799058,
8.14966658262
],
[
4.975557703812,
5.0862785080420005,
1.724395879846
],
[
4.720815485922,
4.94437126124,
4.8570651031039995
],
[
4.79444407631,
4.981423772418,
8.498712553176
],
[
4.910534665846,
8.406513041702,
1.876278420978
],
[
5.1843341624559995,
8.26281917502,
5.3261620039299995
],
[
4.884350758938,
8.39746083431,
8.210987347168
],
[
8.548043113196,
1.6397696515299998,
1.37038707629
],
[
8.359505087526,
1.978056200142,
5.236642422276
],
[
8.35651746206,
1.67733829734,
8.448399352222
],
[
8.693136498784,
4.751545347857999,
1.726450492708
],
[
8.596887315582,
4.784458856314,
5.238041941181999
],
[
8.212674710387999,
4.41364590022,
8.399287156854001
],
[
7.874487418436,
8.271573612432,
1.536235029484
],
[
8.113547084046,
8.161924780129999,
4.910882064156
],
[
8.031273238572,
8.008811456414,
7.984166027735999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_28700_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6040222196261282887955479
|
6040222196261282887955479554984322637477566935874334221083734419721773633343405637127646057328285298889108087219689341864497727984016415744347814827724419
| 2025-04-16T21:09:01
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.647068
|
[
[
0.05056833,
0.21600944,
0.05180351
],
[
0.19460557,
-0.14181501,
0.16262121
],
[
0.03853195,
0.28672693,
-0.21609758
],
[
0.26243655,
0.76776278,
0.38340933
],
[
-0.18373282,
0.41015882,
0.03731029
],
[
-0.02570192,
0.11800525,
0.23798057
],
[
-0.24892937,
-0.25553387,
0.18801904
],
[
0.11158231,
-0.11523862,
0.79817002
],
[
0.63945306,
0.10961906,
-0.13471172
],
[
-0.66890378,
0.36243974,
0.1861005
],
[
0.07500762,
0.63361314,
-0.00161442
],
[
0.12796533,
-0.46130554,
-0.04461198
],
[
0.47060267,
-0.50886125,
-0.39623783
],
[
-0.07090883,
0.42839232,
-0.13472283
],
[
-0.28911484,
-0.53376626,
-0.03483343
],
[
-0.24990689,
0.43409824,
0.23699994
],
[
-0.07046516,
0.16195201,
0.25521067
],
[
0.26665739,
-0.32469804,
-0.12592001
],
[
0.20448191,
0.0243112,
-0.38034458
],
[
-0.15402751,
-0.53465021,
-0.27157449
],
[
-0.16412264,
0.49100045,
0.51206237
],
[
-0.41082361,
0.11702694,
-0.49437876
],
[
0.14801485,
0.37719834,
0.13409519
],
[
0.37924253,
-0.74920488,
-0.36253344
],
[
0.02410971,
-0.47512009,
0.47939032
],
[
-0.37701534,
-0.06106418,
0.16886739
],
[
-0.25647655,
-0.00182057,
0.71956043
],
[
-0.21427146,
0.54251666,
0.39571053
],
[
-0.16090248,
-0.10206582,
0.08332037
],
[
0.00857748,
0.08629007,
0.25411488
],
[
-0.06344664,
0.16462815,
0.1703028
],
[
0.05700274,
0.03993527,
0.06583189
],
[
0.42273466,
0.42256092,
0.22651421
],
[
0.32554162,
-0.26677371,
-0.12306601
],
[
0.22601623,
-0.37740886,
-0.66030324
],
[
0.415284,
0.26325208,
0.08316974
],
[
0.09583985,
-0.37045385,
-0.19436454
],
[
-0.39338478,
-0.35905667,
-0.24305684
],
[
0.5155204,
0.29516085,
0.25622059
],
[
0.10641913,
-0.00057685,
-0.42386261
],
[
-0.02723032,
-0.07455567,
-0.54434867
],
[
0.11720096,
-0.91114939,
-0.32111762
],
[
0.08534301,
-0.27678558,
0.00230092
],
[
-0.40048444,
-0.18856881,
0.10718035
],
[
-0.65533439,
0.13945359,
0.02015736
],
[
-0.10486386,
0.1782103,
-0.25155801
],
[
-0.05789445,
-0.18095984,
0.0377364
],
[
-0.28958851,
-0.35883941,
-0.2481645
],
[
-0.36346165,
0.03857651,
-0.00838454
],
[
-0.40503494,
-0.17668094,
-0.09324439
],
[
0.39339489,
0.38158001,
-0.20540193
],
[
-0.17306514,
0.0803944,
0.05216002
],
[
0.42267886,
0.11757323,
-0.59274064
],
[
0.29427871,
0.1185072,
0.20087378
]
] |
[
[
0.012484374544182589,
-0.0025931757747940797,
0.0005957122626863887
],
[
0,
0.018966008606983165,
0.0003951206513573413
],
[
0,
0,
0.017175992798009503
]
] | true
| null | null | null | null | null | 0.973163
| 0.51404
| null |
CO_2164778762698201033271587
|
2164778762698201033271587720607564694542244227827764563596261382733061264408454137823040622737576984819954170574519570069846075582719648772278202154342572
|
12126487300692038961073721453026885674352945292400398850932485971026128016483806158337418605514346861829482725841297468135377127135075211264826475779901077
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
0.23639958712200002,
0.9308885114759999,
8.932543562704
],
[
0.178175630366,
8.897883137032,
0.9026698430379999
],
[
9.37245900549,
8.59438604775,
4.844826756926
],
[
0.808415718702,
4.720061135306,
0.807641516754
],
[
8.434741635805999,
4.311272581096,
2.6283759107959996
],
[
1.9331028588279997,
5.067677809958,
7.198589266499999
],
[
8.615894965972,
6.642881004158,
0.60938626407
],
[
2.057779149454,
7.20518983439,
5.145296518078
],
[
7.891460307296,
8.5847085234,
7.814784537446
],
[
6.4072655446499995,
7.764511039156,
9.522018940777999
],
[
1.918254062492,
8.565740575673999,
3.1808980343519995
],
[
0.859632155262,
9.35697496653,
6.959400567232
],
[
2.092062399818,
3.151835684304,
9.64382671393
],
[
2.1713783968239997,
0.680146336984,
1.6072730210459998
],
[
1.632861387994,
1.1348609477759999,
4.84923375263
],
[
3.9194966184099997,
5.494193603644,
9.470802504218
],
[
5.783258774561999,
6.22790876003,
1.5472723700759998
],
[
6.72200841351,
5.802931444574,
7.929376351416
],
[
7.167412749594,
2.430120658112,
8.655071569674
],
[
9.309689093706,
2.696793526534,
0.9482385756439999
],
[
5.51544445455,
2.143735417014,
5.446897805153999
],
[
4.873124830692,
1.5375352917299998,
0.349969057494
],
[
7.747558001628,
3.4943108639680003,
5.544347993941999
],
[
7.40434832268,
6.9618621324,
4.14287373174
],
[
6.701442433557999,
2.239557796578,
2.2405205861799997
],
[
5.98214926987,
4.6328046055,
3.8170438939579996
],
[
6.318262097628,
7.991362135586,
5.865304329718
],
[
2.9153666175199997,
8.892781344708,
9.638903583593999
],
[
9.184853992424,
1.345979863596,
3.4486130977039995
],
[
0.311080298106,
2.691771139538,
6.75749266946
],
[
3.1628134708999998,
5.31509488634,
3.683484132262
],
[
0.314117551902,
4.465289140418,
4.702075828514
],
[
2.8247552126059996,
3.155676917046,
5.448565317042
],
[
2.430517684752,
6.910139486873999,
1.3391907080519998
],
[
3.7704627434199995,
7.845564027712,
7.913028779514
],
[
0.509593618106,
7.108464219219999,
8.70585127693
],
[
4.025721095942,
1.714271700526,
3.449873657286
],
[
3.9162608512939996,
9.71072570277,
5.624120571584
],
[
2.603164719156,
1.19073252169,
7.58886645362
],
[
3.7704031894239995,
3.732516922302,
1.9667409409019998
],
[
4.606580995928,
5.959211055744,
6.294450424894
],
[
4.592724766192,
3.8907717410059997,
7.8940509061220006
],
[
5.0287493479059995,
9.453462365716,
1.716465272712
],
[
4.78933235832,
7.785553451076,
3.580048766876
],
[
7.9776349395079995,
0.269739899216,
0.188944977976
],
[
1.41649179486,
2.9751092011739995,
2.937560406696
],
[
8.28619411845,
0.9269976504040001,
6.366709273373999
],
[
9.230234137376,
4.618769713776,
8.645274937332001
],
[
0.39425737918599996,
6.42106222039,
2.974215891234
],
[
9.384677500336,
6.426034979055999,
6.3498654181720005
],
[
6.0228345748039995,
3.911149133304,
0.529127328794
],
[
7.831777277638,
8.74341992274,
2.385415458448
],
[
6.399215829524,
0.054630865664,
4.558451441493999
],
[
5.350668473284,
0.253124334332,
7.738317206581999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_21600_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6062187610533211698254108
|
6062187610533211698254108838008591022491211482053331500289769584606392805138686228202214405180973703658501466722911867406501424941642264673543622587150291
| 2025-04-16T16:07:25
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.878168
|
[
[
-0.00011246,
0.30824693,
-0.41514632
],
[
0.19635099,
-0.11345902,
0.26281096
],
[
-0.25943064,
0.36707976,
-0.46027131
],
[
-0.26155537,
-0.179295,
-0.0336342
],
[
0.10869309,
0.07867696,
-0.0266203
],
[
0.18759686,
-0.22572472,
-0.02332227
],
[
0.01347888,
-0.03511503,
0.19768122
],
[
0.08295691,
0.13950473,
0.06405664
],
[
-0.38080567,
-0.2552634,
-0.38513102
],
[
0.14310599,
-0.05043221,
0.03567773
],
[
-0.07479407,
-0.01700172,
-0.43778957
],
[
0.27204489,
-0.12983904,
0.04501359
],
[
0.25813536,
0.27369925,
0.14928198
],
[
-0.03505908,
-0.25884318,
0.13567521
],
[
-0.18601078,
0.13282577,
-0.01395761
],
[
-0.00147855,
0.00858057,
-0.26485065
],
[
0.16611571,
0.21384832,
0.12845945
],
[
0.18715515,
-0.2624262,
-0.0302309
],
[
0.01744852,
0.25403468,
-0.17873914
],
[
-0.22082444,
0.33436839,
-0.39815331
],
[
-0.17376561,
-0.17581475,
-0.17495562
],
[
0.11088806,
-0.56113485,
0.17976018
],
[
0.04626875,
-0.11075478,
0.43225779
],
[
0.17090925,
0.16750957,
0.13154205
],
[
-0.34457812,
0.32547578,
0.11351693
],
[
-0.05679528,
-0.08590544,
0.11008943
],
[
-0.13452985,
0.1393865,
0.22032004
],
[
-0.28634536,
-0.28734286,
0.17141825
],
[
-0.11470926,
-0.02512106,
0.0525274
],
[
-0.16707475,
-0.03502863,
0.2568568
],
[
0.004189,
-0.02659448,
0.32853061
],
[
-0.46984021,
0.08666811,
0.61361839
],
[
0.43475895,
0.18239813,
-0.36484721
],
[
-0.05006159,
-0.04863382,
0.32472756
],
[
-0.11859811,
-0.05839733,
-0.12092913
],
[
0.29903621,
-0.20278335,
0.2869307
],
[
0.05306621,
0.01180523,
-0.04017259
],
[
0.21690874,
0.01589048,
-0.03943373
],
[
0.03221622,
0.1036513,
-0.18482202
],
[
-0.14526649,
0.44312814,
-0.39466824
],
[
0.11914669,
-0.08506594,
-0.07958268
],
[
-0.19117894,
-0.25529655,
-0.28402345
],
[
-0.09076447,
-0.11383212,
-0.0724551
],
[
-0.02603291,
0.11626281,
0.26667664
],
[
0.10260758,
0.30607755,
0.10506404
],
[
-0.37862339,
-0.16320962,
-0.22648716
],
[
0.15721257,
0.05325098,
-0.20838205
],
[
-0.06765535,
-0.10083845,
0.24774558
],
[
-0.03401384,
0.08850747,
-0.20343106
],
[
-0.00057915,
0.05911532,
-0.15514299
],
[
0.46854392,
-0.06552677,
-0.31035917
],
[
0.04625555,
0.0186169,
0.36172248
],
[
0.47231023,
-0.15087522,
0.19126522
],
[
-0.09691656,
-0.14905408,
0.11431191
]
] |
[
[
0.0031909927991878983,
-0.00004984547830945356,
-0.0010718319426871517
],
[
0,
0.004098208265404244,
0.00045436308366334145
],
[
0,
0,
0.003671257465399161
]
] | true
| null | null | null | null | null | 0.777682
| 0.342921
| null |
CO_5758085262557141799215255
|
575808526255714179921525523280292707081826021519880815372495965968456528417061650880835807934753084485963013829459903814414260475455247220742611915335687
|
5196297562977989772483039283052283482805446688423011340474575418293491260414423591683879627930676542179817785162810574590905517267063010279021630239618425
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.217719687997999,
10.171581023909999,
0.30072375265199996
],
[
10.180422211769999,
0.011452422414,
3.2143988946209996
],
[
0.130551447249,
9.864802085618999,
7.245610462544999
],
[
10.137830303277,
3.400074120132,
10.230323520924
],
[
0.095207256711,
3.3497307515849997,
3.6269225518979997
],
[
9.865439473580999,
4.020437655276,
6.953213875203
],
[
10.262799465633,
7.004657252006999,
10.126203113195999
],
[
0.18844066683,
6.9844047635369995,
2.984538290712
],
[
0.35762604893699995,
7.035652811772,
7.241693610713999
],
[
3.492608459583,
0.191093023188,
10.026945358791
],
[
3.260537558709,
0.12798133449899998,
3.7899191025029997
],
[
3.301793008572,
0.068971545759,
6.905132205876
],
[
3.395715208908,
3.1962230572529995,
9.900331324275
],
[
3.3020191784939996,
3.3132968332409996,
3.4002900096029998
],
[
3.5917942508309997,
3.462805432134,
6.927913685292
],
[
3.412636831254,
6.693550243844999,
0.129317793129
],
[
3.455136215688,
6.659912608173,
2.805750967371
],
[
3.1841538077789995,
7.072497948155999,
7.024282632966
],
[
7.058259523521,
10.243379693694,
0.22811292723899998
],
[
7.015657334577,
10.06846810038,
3.7933630535879996
],
[
6.7211224134270005,
10.278929493251999,
6.951414796277999
],
[
6.906088287818999,
3.731413055862,
10.211715904614
],
[
7.050364137153,
3.491004709227,
3.4587138126359998
],
[
6.661989259274999,
3.46338113739,
6.681933334215
],
[
6.855302859879,
6.475501878135,
0.45607164771299996
],
[
6.843130805895,
6.753721723547999,
3.2243400907379995
],
[
6.810675422087999,
6.652212550374,
6.4586213775929995
],
[
1.9363023849479997,
1.946223020163,
1.4499445285889998
],
[
1.558691139267,
1.805874303111,
5.364637464878999
],
[
1.5466527311459999,
1.866056063265,
8.262840528093
],
[
1.662667620681,
4.911300417132,
1.374434615994
],
[
2.07593147043,
5.316381027885,
4.501850614704
],
[
1.3680710168249999,
4.954642798548,
8.886565770714
],
[
2.021260032012,
8.798688475566,
1.438636032489
],
[
1.705290370527,
8.539538866757999,
5.1134963274
],
[
1.760743123221,
8.788151013291,
8.773799503694999
],
[
5.188379132484,
1.5243133111229998,
1.885763687832
],
[
4.976828011805999,
1.745610299349,
5.133985266242999
],
[
5.435552015876999,
1.6576199192399999,
8.790176262137999
],
[
5.109887889099,
4.392096519828,
1.9591558275209997
],
[
4.884016100178,
5.252323537704,
5.024940522485999
],
[
5.192542715139,
5.375678669252999,
8.723538378755999
],
[
5.159552747879999,
8.81661758211,
1.744129914405
],
[
4.918167758399999,
8.277901388807999,
4.7681759783099995
],
[
5.269738621698,
8.210286862580999,
8.692995158835
],
[
8.800734285314999,
1.936785566145,
1.9651698913559998
],
[
8.630942356599,
1.5628547219219997,
5.5144955991060005
],
[
8.632967605446,
1.787328369507,
8.35790385849
],
[
8.857934714678999,
5.010095551241999,
1.9022124094319999
],
[
8.844960785517,
5.4404146692,
4.98786921618
],
[
8.120723573469,
5.569002550307999,
8.701846627145999
],
[
8.483459006553,
8.401976151927,
1.486532653698
],
[
8.438471752977,
8.457706476798,
5.101427077926
],
[
8.376871290585,
8.579807393325,
8.507957321286
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_64600_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1151756928779016962254105
|
11517569287790169622541053354204224864724414294459280735831546206364426999168113125581511455016765434362872762843130300128040836575652017135862627398934738
| 2025-04-16T21:09:01
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -10.721302
|
[
[
0,
0,
0.00494591
],
[
0,
0,
0.01236907
],
[
0,
0,
0.01329249
],
[
0,
0,
-0.01329249
],
[
0,
0,
-0.01236907
],
[
0,
0,
-0.00494591
]
] |
[
[
-0.0034807329089694334,
0,
0
],
[
0,
-0.0034807329089694334,
0
],
[
0,
0,
-0.0005591526479475639
]
] | true
| null | null | null | null | null | 0.013292
| 0.010202
| null |
CO_8842687507194828812207359
|
8842687507194828812207359353825594939391084646323575045948388769729548128999239961001268800707172272101662549493247817637689612755039980171785001550057706
|
7472429562597448905181570725848868221584774421438680982070496488720113213665388228890726668988066843517051708259473945402914288939669401223183708327571293
|
[
[
3.428732,
0,
0
],
[
0,
3.428732,
0
],
[
0,
0,
20.572389
]
] |
[
[
0,
0,
20.416491436158
],
[
1.714366,
1.714366,
1.6618787281980003
],
[
0,
0,
3.411786708927
],
[
1.714366,
1.714366,
5.160048898536
],
[
0,
0,
6.909936306876001
],
[
1.714366,
1.714366,
8.727733171305
]
] |
[
true,
true,
true
] |
Li6
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_surface_mp_Li_mp-135__1_0_0_"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1154252569495725941313954
|
11542525694957259413139549801215473263686324955778903457248663430010477918282993744093662925390342270600792988777894328822468446856563659807567141829730539
| 2025-04-16T21:37:17
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.651885
|
[
[
0.42191301,
-0.11382985,
-0.18887856
],
[
-0.29547129,
0.08912552,
0.08407233
],
[
-0.04049381,
0.49671549,
0.36759414
],
[
-0.65281975,
0.05569882,
-0.22967642
],
[
-0.05476632,
0.21442989,
0.38050292
],
[
-0.05042127,
0.31161516,
0.22542941
],
[
0.37143983,
-0.08509686,
0.05375505
],
[
0.2434703,
0.43887669,
0.32939342
],
[
-0.21222562,
0.27907812,
-0.02865685
],
[
0.01730547,
-0.49558007,
-0.50883242
],
[
0.26149399,
0.28779668,
0.56449771
],
[
-0.01021745,
-0.4323101,
0.47201595
],
[
0.365643,
0.28158941,
0.06031145
],
[
-0.39016234,
0.00689746,
-0.46324064
],
[
0.11553589,
-0.02610074,
-0.52520503
],
[
-0.15430185,
0.62753985,
0.60714472
],
[
-0.4973027,
-0.03783668,
-0.21431727
],
[
-0.07147481,
-0.04899715,
-0.10967249
],
[
0.24208834,
-0.03982983,
-0.05902299
],
[
0.05276981,
0.06592283,
-0.37518426
],
[
-0.06038922,
-0.05193631,
0.08294376
],
[
-0.28717871,
-0.21744406,
0.0091803
],
[
-0.17221531,
0.13425607,
-0.39959039
],
[
0.65572888,
0.49003483,
0.20251135
],
[
-0.03178947,
-0.09466601,
-0.28308851
],
[
-0.83316032,
-0.44031975,
0.14032571
],
[
0.05134537,
-0.40347829,
-0.07461559
],
[
0.3857779,
-0.02201245,
0.24489941
],
[
0.11493034,
0.08873129,
-0.02989594
],
[
0.06947923,
-0.35387106,
0.06502918
],
[
-0.15767059,
0.07811509,
-0.2378066
],
[
-0.29835758,
-0.54831383,
0.1056988
],
[
0.36615916,
0.33165847,
0.07587557
],
[
-0.04708297,
-0.03229831,
-0.00222128
],
[
-0.15238372,
0.09529102,
-0.15297401
],
[
0.96256419,
0.33575724,
-0.09531176
],
[
-0.41918158,
-0.21115397,
-0.12204687
],
[
-0.11691659,
-0.30645253,
0.3726909
],
[
-0.35490146,
-0.0934417,
0.42387165
],
[
-0.16699768,
-0.10503805,
-0.41431787
],
[
-0.05607335,
-0.12325268,
-0.31991621
],
[
0.43868447,
0.37034785,
0.37484536
],
[
-0.23641199,
-0.18790942,
-0.41792122
],
[
0.06988555,
0.05557061,
0.33171792
],
[
0.1858347,
-0.13972713,
-0.34075028
],
[
0.09974014,
-0.1936403,
-0.45281227
],
[
0.28737972,
0.47894299,
-0.06086164
],
[
0.05288646,
0.22300103,
0.0731995
],
[
0.05942506,
0.21558114,
-0.47751457
],
[
-0.02852444,
-0.13156771,
0.73958984
],
[
-0.0823475,
-0.10499608,
0.0319991
],
[
-0.21244409,
-0.33044947,
0.32604481
],
[
0.21202545,
-0.24699435,
-0.30594748
],
[
0.04017751,
-0.4340288,
0.14513918
]
] |
[
[
0.0013741411286482806,
0.0027394587357094462,
0.001728187300983989
],
[
0,
-0.0028475456767818545,
0.0004793589171314414
],
[
0,
0,
0.000502840753972385
]
] | true
| null | null | null | null | null | 1.023888
| 0.47645
| null |
CO_7704923645280978570384972
|
7704923645280978570384972682955600184855858409659289974778876376125225045624523514653358762338447644127572651224490379308927068044584586408587917721585720
|
11745217147840698656690669993719056909384009635473685097903132322976493684472281041463267841553046342549844590542516634097568859037766158507050183411565238
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
4.253082862545,
9.566685200655,
7.7954490469349995
],
[
1.1167859166749998,
1.084333487985,
8.56896934608
],
[
8.395532445465,
9.62455409982,
5.98856616072
],
[
10.379778785145,
9.263236951485,
0.532217708055
],
[
9.385278458984999,
6.419574315989999,
2.05999697277
],
[
4.387498317675,
5.175430127009999,
1.1467020044699998
],
[
6.557778364004999,
5.333012243954999,
3.1827470048549995
],
[
0.50020038387,
9.221615491275,
5.53578155559
],
[
7.968556966094999,
2.266607938815,
4.466390193044999
],
[
2.7418694059349997,
5.26298164326,
4.40400045195
],
[
1.306130662485,
4.71031402347,
9.165699256229999
],
[
5.325106076729999,
5.628925756574999,
5.54987469663
],
[
8.82338874615,
9.08663758398,
8.63357705892
],
[
9.122878605555,
7.10491697289,
5.34843192312
],
[
6.944363410544999,
9.794881595069999,
0.13318442775
],
[
3.0337502426549996,
7.088287490955,
5.9511047240699995
],
[
2.2129521247349997,
2.192215680765,
3.6931882630499997
],
[
9.74024944893,
6.5032841778299995,
10.013633038035
],
[
6.122971003544999,
0.13525382722499998,
4.182564095819999
],
[
0.42587179964999994,
2.176827838515,
0.7365364162199999
],
[
1.50981263235,
8.613445516335,
8.431890202395
],
[
7.2454875649199995,
7.229409922844999,
7.933196765834999
],
[
4.358484275804999,
7.152332751629999,
3.2439693924
],
[
4.514485159304999,
2.3594125460399997,
4.184209003095
],
[
6.87038503239,
6.461821902194999,
0.371929453335
],
[
6.1278738884549995,
3.0569275167749996,
1.316212352235
],
[
1.839908379375,
4.262729447789999,
6.661407522329999
],
[
8.359227750059999,
1.5072444545399997,
8.942968198889998
],
[
2.7194349931649997,
0.7542695778749999,
6.2068506622649995
],
[
3.342207499785,
3.3536900137949996,
10.197204689925
],
[
1.438423656615,
4.68412285473,
2.0401625747249996
],
[
2.203146354915,
7.77035094561,
0.7515740524049999
],
[
4.44233209761,
8.387339746004999,
10.558521838259999
],
[
6.19442365311,
8.169299327474999,
5.261899188149999
],
[
4.493387896964999,
3.075074558325,
7.533993688649999
],
[
8.262645162255,
3.9436811102699996,
1.065889301895
],
[
7.959876100604999,
4.77099518346,
6.478568119485
],
[
3.1676138579249997,
0.510080439825,
9.878771866094999
],
[
3.6108898377749994,
9.591517994355,
4.010612917905
],
[
10.297257501465,
1.7332228772099998,
6.40386810459
],
[
6.602360657309999,
1.24019641152,
6.963656581034999
],
[
1.4310481046399999,
10.131143091299998,
2.045214031905
],
[
4.472630228385,
6.16052795094,
9.022709058659999
],
[
10.228256294354999,
1.4417028588599998,
3.19920668991
],
[
10.241521675604998,
4.49577566559,
4.82029995249
],
[
8.880493559355,
9.700124323725,
3.484221365295
],
[
10.38675106953,
6.276488607675,
7.307749958354999
],
[
5.666344744004999,
1.24200050337,
9.627599831354999
],
[
4.537811005695,
0.19940521095,
1.9459146940199998
],
[
6.655188711599999,
8.392943043045,
2.07612767637
],
[
6.81358797603,
4.18141796688,
9.149303245005
],
[
9.758916493425,
3.86735741271,
8.08517558574
],
[
0.9025553156399999,
7.589952372915,
3.644254924695
],
[
8.1718993422,
1.28077786584,
1.292249767545
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_90400_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6093106788748733842104773
|
6093106788748733842104773353941336391667164309798304498918865520323848229077586066700286995371861420062764075686185973831535154897957847762985924971264752
| 2025-04-16T16:04:57
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.370024
|
[
[
0.44931092,
0.2563208,
-0.17948856
],
[
-0.40207238,
-0.5685534,
-0.20119199
],
[
-0.21932712,
-0.510091,
-0.09712929
],
[
-0.42797799,
0.25176174,
-0.19070094
],
[
-0.10826246,
0.26943394,
0.35222718
],
[
-0.04123502,
-0.24855593,
-0.24544222
],
[
-0.09618362,
0.7413092,
-0.31334744
],
[
0.12974112,
-0.08011878,
0.21079188
],
[
1.1103166,
-0.69251014,
0.10426153
],
[
0.11243932,
0.8457025,
-0.05632737
],
[
-0.07269876,
0.30065551,
0.08706143
],
[
0.46693345,
-0.33976196,
0.39498669
],
[
0.14517872,
-0.27302313,
0.3111664
],
[
0.19074837,
0.1679271,
0.55943053
],
[
-0.11467947,
-0.15933844,
-0.20516493
],
[
0.09520568,
-0.0416061,
-0.05618413
],
[
-0.44306341,
0.10084292,
0.27920242
],
[
0.29957026,
-0.13465051,
-0.25289225
],
[
0.18496702,
-0.18356067,
-0.0805532
],
[
0.30601215,
-0.3497382,
0.15333974
],
[
-0.53224409,
0.39666667,
-0.60967608
],
[
0.08605451,
-0.25403468,
0.0560738
],
[
-0.04032789,
0.43131002,
-0.20153728
],
[
0.08104302,
-0.541616,
-0.01074307
],
[
-0.12014248,
-0.20715841,
-0.08293742
],
[
-0.36344381,
-0.03821155,
0.19940395
],
[
-0.12564249,
0.1420181,
-0.13228491
],
[
-0.19619208,
0.08751546,
0.36155645
],
[
0.01641424,
0.15415247,
0.35721168
],
[
-0.59241,
1.0201936,
0.31534791
],
[
-0.09564652,
-0.12816992,
0.26457908
],
[
-0.28277009,
-0.26337736,
-0.00497355
],
[
0.00338729,
-0.03452055,
-0.2615112
],
[
-0.04358183,
-0.69485087,
0.26310587
],
[
0.13235739,
-0.26789954,
0.14427752
],
[
-0.11110585,
0.24373609,
0.4782216
],
[
0.5647845,
0.03100764,
-0.07215889
],
[
-0.10271093,
-0.07360556,
0.29661881
],
[
0.29375561,
-0.28271893,
0.24873857
],
[
-0.04539199,
-0.07864631,
0.01094968
],
[
0.26355009,
0.45523234,
-0.30245389
],
[
-0.3440273,
0.19353297,
-0.39947215
],
[
-0.6822159,
-0.33559815,
-0.25285605
],
[
0.45002252,
-0.10157672,
-0.19157008
],
[
-0.20264243,
0.1751734,
-0.12947982
],
[
0.50240196,
-0.0825084,
0.06053365
],
[
0.56839341,
0.7783275,
0.03344727
],
[
0.02212201,
-0.33207874,
-0.02809066
],
[
0.23397345,
0.02971929,
0.14662143
],
[
-0.11647547,
0.27617981,
-0.06659837
],
[
-0.10243338,
0.03464624,
-0.42681736
],
[
-0.31068078,
0.25884327,
-0.10385554
],
[
-0.62253346,
-0.42187133,
-0.31740141
],
[
0.2494354,
0.07774272,
-0.21631503
]
] |
[
[
0.0073378532287718175,
0.004945815290977937,
0.002377529949287349
],
[
0,
0.009827597279592011,
-0.0008036631812521828
],
[
0,
0,
0.004955489879783421
]
] | true
| null | null | null | null | null | 1.312724
| 0.499161
| null |
CO_1085212039513176296472746
|
1085212039513176296472746746197609129452130584104706167125003476115024029108292865958465995111131383484863293012315235965648262701673902999224747819330232
|
10296305349707241824173645332748373581024532999872896801013216153991897093973921531533947870707012716946277847236147648230067362268845849500282104038760462
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
8.370374045553,
6.476355155567999,
9.368338545927
],
[
9.547670733171,
4.240614074343,
8.575869980592
],
[
3.6903632150189996,
1.4005366810829998,
8.986193621355
],
[
5.815640850248999,
5.150516231451,
4.028960149155
],
[
0.135629990043,
1.5432910236689998,
3.1581956690039994
],
[
0.5253104851979999,
0.705413706267,
6.313944590669999
],
[
3.1831463235809996,
9.443560605894,
2.589162425703
],
[
5.329200750281999,
3.849432633342,
1.482348510141
],
[
1.209618425562,
9.152582720789999,
8.571161534034
],
[
1.015749680604,
5.398604074982999,
9.858171194724
],
[
0.8774364928499999,
6.208271834840999,
4.220341024971
],
[
1.205084746671,
4.330496057436,
2.233273772985
],
[
4.828511945229,
2.97608775999,
5.817203478801
],
[
9.391510682481,
8.871967530294,
0.156396501063
],
[
2.9263406576009996,
4.6147608080369995,
4.754688026598
],
[
1.5596780625629998,
0.696315507132,
1.009509446847
],
[
2.342225992683,
6.798554770359,
7.198330668396
],
[
8.147432185167,
10.060007289207,
5.174407999575
],
[
0.117680322597,
9.192018530826,
3.2628815015369996
],
[
2.2587281696609995,
3.364000017573,
0.012727198337999998
],
[
0.130109387856,
3.110813070345,
5.7792686146109995
],
[
5.789908881396,
0.023213258357999998,
7.3997555448389996
],
[
9.555586680441,
5.912297650550999,
2.1252056720729997
],
[
6.991991736375,
4.793527570476,
7.103781360549
],
[
7.5098283336959994,
5.007124500903,
1.009170191964
],
[
4.276626494195999,
1.8325109516519997,
2.253875796789
],
[
6.0417182481900005,
1.125431812323,
4.427985574269
],
[
3.5594827933379998,
9.805843699133998,
6.732924371175
],
[
5.828954034293999,
6.050024852597999,
9.08133919536
],
[
0.547259248083,
1.0136730295019998,
8.805710023599
],
[
6.427831426848,
7.645859261327999,
1.3954375773869998
],
[
8.125771274909999,
7.808023095402,
3.764660034396
],
[
9.551310012824999,
2.970289585626,
0.9192265261649999
],
[
2.9676783510719997,
7.296765986721,
3.065291233317
],
[
1.556922901695,
8.010774150024,
0.723322251909
],
[
10.046344569828,
5.997358102124999,
6.434266989174
],
[
4.958138151888,
9.189376454919,
4.250329100538
],
[
7.342585956828,
2.155851696504,
9.508625580273
],
[
4.352403698517,
7.147504118651999,
5.485772019011999
],
[
4.127621637402,
5.091228870534,
7.363259943788999
],
[
2.5935418978289997,
1.076548267818,
4.718295230058
],
[
7.338113960643,
9.103164592833,
9.265554596829
],
[
2.034100315311,
8.754225524991,
5.279463928344
],
[
8.214142031705999,
5.045809838015999,
4.742875788399
],
[
7.132813354172999,
7.466650439496,
6.694300716767999
],
[
1.777551660606,
3.551299554342,
7.523984514723
],
[
7.641037729809,
1.460039931471,
6.906355579545
],
[
7.758604967445,
0.558249050202,
1.922742470079
],
[
7.5055619465309995,
2.967462461601,
3.082911926331
],
[
5.275392869748,
10.047084762299999,
0.714039004656
],
[
3.855158844549,
5.8687907819189995,
1.2841722562139999
],
[
4.263364712406,
8.045522074404,
9.332264443368
],
[
9.648079898088,
8.822847535415999,
7.25820401502
],
[
4.948474527948,
3.483623345409,
9.305411905356
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_87400_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1155647766511057688897250
|
11556477665110576888972504428846058612189226937534240287909160891671233985368009097164646920817877492166793741673978110113768350138502941293642296839585416
| 2025-04-16T16:45:11
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.797589
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.001405566253285825,
0,
0
],
[
0,
0.001405566253285825,
0
],
[
0,
0,
0.0014792587903427233
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3279770676115914786606736
|
3279770676115914786606736420872338773021736802924394956761434623830633704767778161073146650487856970880748418268993960180125153915378329246290036884473527
|
3279770676115914786606736420872338773021736802924394956761434623830633704767778161073146650487856970880748418268993960180125153915378329246290036884473527
|
[
[
3.426817,
0,
0
],
[
0,
3.426817,
0
],
[
0,
0,
3.40964
]
] |
[
[
0,
0,
0
],
[
1.7134085,
1.7134085,
1.70482
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_3_strain_-0.005"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6115338045086301766105820
|
6115338045086301766105820385388845812898037701911785920445598196475764347427469711188807433526587799585802165526222358999791228411272419703950149445000661
| 2025-04-16T20:40:01
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.578089
|
[
[
-0.10742351,
-0.49867297,
-0.03430313
],
[
0.20122965,
-0.29150025,
0.22496312
],
[
0.06708524,
0.34520315,
0.22614914
],
[
-0.57194362,
0.12377753,
-0.02495812
],
[
0.48590582,
-0.24443397,
-0.32990256
],
[
-0.02442403,
0.15115329,
0.16773576
],
[
-0.03211476,
0.23476108,
0.42340054
],
[
-0.14051447,
-0.15360165,
-0.50017184
],
[
-0.11677703,
0.07422151,
0.15356371
],
[
0.20574611,
-0.04369758,
0.05900175
],
[
-0.92776268,
-0.33507876,
-0.38105231
],
[
0.59380663,
0.11052569,
-0.18501598
],
[
0.18092227,
0.00090954,
-0.0818029
],
[
0.1087238,
0.20801214,
0.25797999
],
[
0.05105692,
-0.28020795,
-0.15904141
],
[
0.7587685,
0.85392691,
-0.14741963
],
[
0.65708157,
-0.14283782,
0.25061785
],
[
-0.43936649,
0.08039646,
-0.16601716
],
[
0.16013065,
-0.36388931,
0.10480327
],
[
-0.39268304,
-0.08745024,
0.01270047
],
[
-0.62593739,
-0.54111632,
0.30169594
],
[
0.0906581,
0.15223536,
-0.65865513
],
[
0.02693052,
-0.09781599,
0.19706456
],
[
-0.05960794,
0.13165317,
-0.38630513
],
[
-0.61982418,
0.09080245,
-0.10243022
],
[
0.52285712,
0.65775901,
-0.38675673
],
[
-0.29915318,
0.16113898,
0.18619937
],
[
-0.31900399,
0.17357604,
0.2140098
],
[
0.22797521,
0.27364594,
0.36756079
],
[
0.34213237,
0.33769257,
-0.38990416
],
[
0.42189689,
0.58731951,
0.01681131
],
[
-0.00548931,
0.6353293,
-0.32115942
],
[
-0.15367575,
-0.40967415,
0.32578108
],
[
-0.20367162,
-0.51363173,
0.13950448
],
[
0.93054564,
-0.67802622,
1.15974871
],
[
0.26893256,
-0.45085426,
0.25441418
],
[
0.15992428,
0.08019991,
-0.24473157
],
[
-0.22882764,
-0.23376253,
-0.37232341
],
[
0.17787903,
0.26087031,
0.29311529
],
[
-0.41930588,
-0.2441598,
-0.74201683
],
[
0.14100174,
-0.65613086,
-0.44860773
],
[
-0.31325203,
-0.19076311,
0.17071256
],
[
0.26415875,
-0.14297284,
0.65490531
],
[
-0.73043587,
-0.0031562,
0.26378944
],
[
-0.13949412,
-0.74570123,
0.02452123
],
[
-0.35416951,
0.05864257,
-0.19953204
],
[
-0.0330329,
0.09404045,
0.36882609
],
[
-0.13937183,
0.48002661,
0.3796046
],
[
-0.33172797,
0.36755715,
-0.71982437
],
[
-0.0639121,
0.24077245,
-0.01515813
],
[
0.54990119,
0.13918374,
-0.21377526
],
[
-0.39643211,
0.14159095,
0.57219971
],
[
0.1921722,
0.52685537,
-0.2092628
],
[
0.40191217,
-0.42464339,
-0.35125207
]
] |
[
[
0.020416141301367315,
-0.001314911166877514,
-0.002366057262842317
],
[
0,
0.019563929159288854,
-0.001787864104876096
],
[
0,
0,
0.01931162397348596
]
] | true
| null | null | null | null | null | 1.634213
| 0.577074
| null |
CO_4615803145247586185023822
|
4615803145247586185023822714241052040826107668938181178148102786898999531269366131400367016117329597996500811313634634303758745628799802047549445724592175
|
9765554071223753504123845798622079284221312187519979150875611152517427427065146755196716806430809700667627799063294832060408000816534618067452286630526642
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
6.753016194094,
9.328845629086,
6.6109997649659995
],
[
2.6125444735259995,
6.023995877726,
8.505888809694
],
[
7.40628382755,
7.6323507963660004,
4.169385185626
],
[
7.8295539284540006,
3.2332658481679997,
3.8058675940419997
],
[
3.2188736324679996,
5.762156808646,
2.148718101346
],
[
7.627358186368,
4.24292444502,
0.266484280768
],
[
7.091918133998,
1.5099915685799998,
0.225967712156
],
[
2.9393172495779996,
2.85879032132,
8.952593408023999
],
[
1.627183907042,
7.376963410186,
3.1828533905539995
],
[
7.141437281672,
5.301973155888,
5.8890564484559995
],
[
9.116605113008,
8.309330845896,
6.496427802327999
],
[
0.223635180646,
6.083678907384,
0.526298513984
],
[
4.307828374994,
0.750936186896,
0.625892646628
],
[
6.522373493251999,
9.518455626684,
2.059694802992
],
[
8.293608590952,
0.752990799758,
4.861164403161999
],
[
0.12410060199799999,
0.947732366678,
6.905325538864
],
[
1.5614362954580001,
7.6307130614759995,
6.3782428972659995
],
[
0.146681492148,
9.335019393338,
2.404879689474
],
[
5.522025171108,
6.202082177098,
7.719676805834
],
[
1.463529526034,
0.9395039895639999,
0.274067489592
],
[
3.1806101900379997,
9.908315935832,
8.061050236572
],
[
5.158676315846001,
3.952559011856,
9.346215544586
],
[
0.152329196102,
5.593787736287999,
7.342769490816
],
[
2.8030080783999995,
8.058668076732,
0.6383394317919999
],
[
6.126150832197999,
5.014367057872,
3.3588056717359995
],
[
8.19448096461,
8.274402427241998,
0.723422240744
],
[
3.060460003108,
1.079455880164,
5.890307082372
],
[
1.9615299662519998,
3.5567036004439996,
1.213849397804
],
[
9.462742863426,
3.275757624314,
5.530362730547999
],
[
7.127849044917999,
2.725905504912,
7.458929560014
],
[
3.3770490458439997,
5.610393375506,
5.167093280614
],
[
5.879656842754001,
1.416184099214,
3.8359125850239995
],
[
1.525088506566,
4.705271892966,
3.77279527493
],
[
4.85886164865,
9.808106411896,
5.08581200174
],
[
0.20369451765199997,
8.926578237438,
8.382512781313999
],
[
9.639588454547999,
3.4733180803779997,
8.698297845104
],
[
0.9485561969559999,
9.358205749114,
4.945026355196
],
[
8.105676030907999,
6.766445620192,
8.67617353559
],
[
5.225108798383999,
1.1032079989019998,
7.777900762589999
],
[
9.791927576316,
6.296028605788,
5.043598144241999
],
[
9.384608020674,
2.292808994668,
2.1805695635399998
],
[
7.836690482308,
6.415106820789999,
1.954532371722
],
[
4.6145016773959995,
3.174585310776,
1.540949720834
],
[
2.2480343153419997,
3.73592142574,
6.489489761793999
],
[
4.794374596648,
8.163820582336,
3.1327784055840002
],
[
6.000879001612,
8.701821456534,
9.273470338472
],
[
5.424962083294,
6.433687667541999,
0.539440095768
],
[
2.999466785538,
0.009072058724,
2.662569830166
],
[
1.388977848708,
1.841697400634,
4.26386760028
],
[
9.443695510372,
4.738105996093999,
2.594787457052
],
[
4.65449218571,
3.376582539542,
6.494621331115999
],
[
8.247027440414,
0.44536463342,
8.287305793042
],
[
4.055508019608,
7.7351906217919995,
6.689829404337999
],
[
3.624545527554,
3.246764753928,
4.041592235876
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_59600_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6152053261478952985446906
|
6152053261478952985446906711129983682485538773669910959137571139603973698234362408208990226733856109995633089277931527133605603209563966175703393979587582
| 2025-04-16T20:25:42
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.08286
|
[
[
-0.00672902,
0.1103455,
-0.08815685
],
[
-0.93694132,
-0.6412897,
0.06236757
],
[
0.10231583,
0.1712579,
-0.05515961
],
[
0.23738637,
-0.09584889,
-0.17590721
],
[
0.32488111,
-0.41035933,
-0.27800623
],
[
-0.2718719,
0.0560811,
-0.24681608
],
[
0.47722755,
0.27163091,
0.42819188
],
[
0.3236621,
-0.01500235,
0.65088985
],
[
-0.00040201,
-0.22407839,
0.02704053
],
[
0.26633085,
0.09950975,
0.48121286
],
[
-0.33426107,
0.01866837,
-0.20263509
],
[
0.41698955,
0.21548154,
-0.25241984
],
[
0.51894873,
0.2266929,
-0.21342243
],
[
-0.02218385,
0.12883652,
0.43909186
],
[
0.09099551,
-0.19360239,
0.1704875
],
[
-0.46618387,
0.52569795,
-0.22155636
],
[
0.13323378,
0.05744849,
-0.15935312
],
[
0.5087056,
-0.2154049,
-0.48729033
],
[
-0.17464319,
-0.04234216,
-0.18027176
],
[
-0.2694511,
-0.67545509,
0.34385098
],
[
-0.08517019,
-0.36150072,
0.13825845
],
[
-0.05952781,
0.26077489,
-0.04599542
],
[
0.10268006,
-0.04315058,
0.0179769
],
[
0.07684211,
0.00050148,
-0.17823391
],
[
-0.36419708,
0.0950563,
-0.13698753
],
[
0.35079274,
-0.06737157,
-0.19824246
],
[
-0.63161411,
0.33190197,
0.10708862
],
[
-0.20742726,
0.36972859,
0.11949101
],
[
-0.3937654,
-0.44148446,
0.21724767
],
[
0.04312976,
-0.50499687,
0.21549867
],
[
0.35707489,
-0.11252066,
-0.2088605
],
[
-0.60163883,
0.01005264,
0.2851487
],
[
-1.11925351,
0.19439084,
-0.27429697
],
[
0.14455719,
0.06998452,
0.0744255
],
[
0.41861674,
-0.37417463,
-0.23899854
],
[
0.05782277,
-0.42929342,
-0.3640145
],
[
-0.15489548,
-0.23939226,
-0.05496444
],
[
0.23517485,
0.19302326,
0.21407206
],
[
0.04927979,
0.28621568,
-0.37704487
],
[
0.01980931,
-0.18392676,
-0.41248357
],
[
0.38835034,
0.27748274,
0.39099392
],
[
-0.01723062,
-0.36671148,
0.5131671
],
[
0.75523276,
0.4306042,
0.05562991
],
[
0.07508789,
-0.05247888,
-0.37507957
],
[
0.06635567,
0.21161063,
0.05744312
],
[
0.46300752,
0.79618794,
0.29199673
],
[
-0.90887701,
-0.11156236,
-0.46931954
],
[
0.27274523,
-0.08696722,
-0.04736305
],
[
-0.28717382,
0.36274991,
-0.27611755
],
[
0.10797988,
-0.12325601,
0.44436898
],
[
-0.25352992,
0.15511216,
-0.30608654
],
[
-0.03124676,
-0.17365271,
0.39485269
],
[
0.20047293,
0.00310696,
0.33002674
],
[
0.01252572,
0.25568817,
0.0542641
]
] |
[
[
0.01831033377915085,
-0.0013601375227357206,
-0.0025177095693643516
],
[
0,
0.018035524513877618,
-0.0023018039597647835
],
[
0,
0,
0.015391990857840885
]
] | true
| null | null | null | null | null | 1.168655
| 0.497213
| null |
CO_6236040035513873301796027
|
6236040035513873301796027389172032402485225614846813048084495928209168557530822417278352870644079579777781312145245981038163603250265699820322718338773731
|
11401751320476859953274850255341849374347198884386624802253954651799037542181049582864357184797529593654846377150741176661877696169234236116257888113274031
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
1.3493942926999998,
0.630369121994,
9.713862213226
],
[
1.151943018962,
9.351029492596,
2.219210181278
],
[
0.289025468254,
8.389927253816,
5.08109731039
],
[
9.296726173909999,
3.8185724465219995,
2.78926103099
],
[
6.458253690892,
2.25143881878,
2.921748820758
],
[
1.3010562992799999,
5.639971860186,
8.256704964764
],
[
9.003194453292,
5.052640425967999,
9.821218216682
],
[
1.940090527692,
6.6607472029579995,
5.3772295555
],
[
8.754675627984,
9.701623867048,
8.923918158949999
],
[
4.807903279406,
7.5529355427,
0.8460538441739999
],
[
3.020221353144,
8.015789199612,
3.407947644102
],
[
9.580312377196,
0.795174880258,
6.6675264328359996
],
[
2.829589011948,
3.843972225816,
9.365322451635999
],
[
1.761914897326,
2.893073571684,
1.359458918024
],
[
2.385207019462,
0.317790048322,
5.189148110465999
],
[
6.246211688134,
5.272890954508,
9.843014979218
],
[
5.951826360239999,
3.970981047952,
4.781074204208
],
[
6.4429383882539994,
7.878279022848,
8.81880535601
],
[
7.103987743854,
1.597913118008,
8.134142840995999
],
[
7.409926546972,
3.2289184064599996,
0.262295649716
],
[
5.287253393209999,
1.560205512874,
5.7308810350799995
],
[
4.88124402548,
1.4412067032,
0.175505626212
],
[
8.10351223572,
2.5332781048499995,
5.249883260719999
],
[
7.881842336941999,
7.20494169274,
4.303947439588
],
[
4.804637735291999,
3.986852187886,
1.9238918407799999
],
[
3.2595192347379998,
2.38275537996,
3.8926675432119997
],
[
7.523337206688,
9.125220591096,
6.130309686252
],
[
2.691125971248,
8.172872789728,
0.032724920802
],
[
9.362156164182,
1.788386648548,
0.986889119048
],
[
1.8143323394720001,
3.6683177146139996,
6.273676005956
],
[
2.379817382824,
4.76918325634,
3.810651765054
],
[
9.85256346991,
4.979200423234,
5.116512086678
],
[
4.300364274162,
5.010287609146,
6.084274447344
],
[
0.10635351119,
7.603794655284,
9.895869150668
],
[
3.5809619281479996,
6.775815448896,
8.125606768235999
],
[
1.558994581622,
9.020187193483999,
7.678425737937999
],
[
5.209406394772,
6.644657698372,
3.4593824453139996
],
[
4.32977402252,
8.124812714956,
5.685054235158
],
[
2.9820472417079995,
1.5223787997479998,
7.953694233116
],
[
2.5251986127259998,
5.988809391755999,
1.508472941682
],
[
6.374044340548,
6.2386086279779995,
6.181297832493999
],
[
5.391681325195999,
3.6969830380219997,
7.698961940892
],
[
3.07948750483,
0.41401938019199996,
1.7529619465939998
],
[
7.245388781689999,
5.149544703126,
2.8702246885519997
],
[
6.935231570522,
9.85181904496,
0.9659062611239999
],
[
0.482546178256,
1.4411372235379998,
3.6510272044420002
],
[
8.688401956102,
9.84938725679,
3.70659108271
],
[
0.033985480384,
2.805757487882,
8.45895033518
],
[
0.380371372452,
6.440059945113999,
2.8887856839720003
],
[
9.020097862490001,
7.1040969261799995,
7.077257925316
],
[
8.13596916354,
4.303411453624,
7.429093008018
],
[
7.804422142141999,
7.4489840426819995,
1.3037660060979999
],
[
5.295501621655999,
9.56908644895,
3.132311899282
],
[
4.644209195734,
9.401412173212,
8.041387492226
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_23400_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6177295387247072379404825
|
6177295387247072379404825882891953779864927898366999922179655060135532191009097426348417867298485639654568692310856574032015881580546739687104824631929419
| 2025-04-16T17:41:42
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -122.809013
|
[
[
0.00130048,
0.00509945,
-0.00331619
],
[
-0.0009076,
-0.00171507,
0.002088
],
[
0.00020137,
0.00468347,
0.0025477
],
[
0.00003907,
0.00324451,
0.00179022
],
[
-0.00050867,
-0.00101054,
-0.0030774
],
[
0.00012197,
-0.00239735,
-0.00320887
],
[
-0.00196833,
-0.00028846,
0.00788289
],
[
0.00016823,
-0.00050297,
-0.00654379
],
[
0.00086664,
0.00372903,
0.00036432
],
[
0.00018541,
0.00093282,
0.0045147
],
[
0.00018138,
-0.00054882,
-0.00384344
],
[
-0.00141534,
-0.00103621,
0.00178393
],
[
0.00068592,
-0.00175083,
-0.00071868
],
[
0.0000427,
-0.00068764,
-0.00334776
],
[
-0.00256221,
0.00351179,
0.00229428
],
[
-0.00385868,
-0.00361829,
-0.00001399
],
[
-0.00080659,
-0.00268614,
-0.00137678
],
[
0.00191563,
0.00152845,
0.00185188
],
[
0.00121901,
-0.00530428,
-0.00266292
],
[
0.00138493,
-0.00144043,
-0.00447908
],
[
0.00112792,
-0.00391442,
-0.00286791
],
[
0.00217173,
0.00087765,
-0.00834999
],
[
0.00081853,
0.00002538,
-0.00200921
],
[
-0.00126978,
0.00221831,
-0.00373142
],
[
-0.00077554,
-0.00190002,
-0.00413849
],
[
-0.00195749,
0.00143756,
0.00069067
],
[
0.00143316,
-0.00139383,
-0.00177001
],
[
0.00131643,
-0.00199002,
-0.00097608
],
[
-0.00118949,
0.00037876,
0.00685941
],
[
0.00219033,
-0.00300873,
0.00638131
],
[
-0.00099743,
0.00300044,
0.00305598
],
[
0.00083852,
0.00295899,
0.00287707
],
[
-0.00021924,
-0.0087041,
-0.00086022
],
[
-0.00225041,
0.00076694,
0.00340525
],
[
0.00192217,
-0.00077955,
0.00007298
],
[
0.00135051,
0.00206159,
0.00157762
],
[
0.00138944,
-0.00279755,
0.00437121
],
[
-0.0008784,
-0.00056216,
0.00066332
],
[
-0.00188484,
-0.00066949,
0.00493205
],
[
-0.00112664,
0.00419482,
0.00282968
],
[
-0.00189926,
0.00312609,
0.00066493
],
[
-0.00201512,
0.00668324,
0.00016431
],
[
-0.00135217,
-0.00145464,
-0.00372524
],
[
0.00053379,
0.00201958,
-0.00243642
],
[
0.00317439,
0.00354149,
-0.00005869
],
[
0.00356792,
-0.00503307,
-0.00519774
],
[
0.00056442,
0.00143592,
-0.00003438
],
[
-0.00053718,
0.00165459,
-0.00008375
],
[
0.00077792,
0.0008619,
-0.00571984
],
[
0.00044296,
-0.00052041,
0.00366239
],
[
-0.00058312,
0.00042887,
-0.00281881
],
[
-0.00141609,
-0.0038261,
-0.00272986
],
[
-0.0000734,
-0.00021846,
0.00885224
],
[
0.00334363,
0.00000235,
-0.00531565
],
[
0.0010667,
0.00219685,
0.00399613
],
[
0.00000885,
0.00008796,
0.00745394
],
[
0.00031946,
-0.00258658,
0.00103052
],
[
-0.0004338,
-0.0053039,
-0.00130254
],
[
0.00080713,
0.00085009,
0.0022327
],
[
-0.00186339,
-0.0053657,
0.00081022
],
[
0.00042149,
0.00889244,
0.00067042
],
[
-0.0015129,
-0.00167088,
0.00081716
],
[
0.00020749,
-0.00181974,
-0.00068116
],
[
-0.00184687,
0.00257669,
-0.00293474
],
[
0.00094272,
-0.00050895,
-0.00354027
],
[
-0.00094035,
0.00200731,
0.0006819
]
] |
[
[
-0.0008483227207006316,
0.000019979095677988813,
-0.00007573017133367971
],
[
0,
-0.00019311878976582808,
-0.00014336471211601393
],
[
0,
0,
0.000016712514495830046
]
] | true
| null | null | null | null | null | 0.008928
| 0.004508
| null |
CO_7076085810186056127889427
|
70760858101860561278894276252871341565951730038098955762356665242496626126194703781151881941029506856789474956004901500676692262007338936760804043204344
|
9783736887621866281092155436850218410715921130596951346988951121622269474285675231470360207179709055925367887604618418483255132000490768170961168346257184
|
[
[
4.862775,
0,
0
],
[
-2.431387,
8.060351,
0.01664
],
[
0,
0,
68.282416
]
] |
[
[
0.0016387817250000103,
0.42800463810000006,
0.031064411872
],
[
4.861641973457,
0.0005158624640000001,
11.387732710943999
],
[
0.003253196765,
0.004675003580000001,
22.772809928944
],
[
2.434927736833,
2.202619876366,
1.1350991079519999
],
[
2.428132008742,
2.202160436359,
12.424229996751999
],
[
2.432455015556,
2.1995650033370002,
23.795227092736
],
[
0.002789061669000059,
4.1947114449630005,
1.970959743328
],
[
0.0014420851419998382,
4.3905457328590005,
13.45967567352
],
[
0.0004403538980000121,
4.397090737871,
24.828916296448
],
[
2.4328199920690006,
6.526167971713001,
3.0144849755200003
],
[
2.4314413997800006,
6.59747789701,
14.500827079455998
],
[
2.4359175838040006,
6.591618021833001,
25.881650104144
],
[
2.434998154455,
0.709593000285,
4.159932319216
],
[
2.4293816508879997,
0.7347090540010001,
15.522519603936
],
[
2.4312440931559998,
0.7257298229870001,
26.90511153176
],
[
0.000970304703000191,
2.919305985531,
5.184974815775999
],
[
0.0012888171079999955,
2.929663536566,
16.565285060816
],
[
-0.0024190461440000144,
2.9729556817870004,
27.982194389455998
],
[
2.4297587889020003,
5.134878845954001,
6.206615288816
],
[
2.4319980967270003,
5.133871302079,
17.601992485392
],
[
2.431404839903,
5.161695633731,
29.055469256848
],
[
0.0004478292539999984,
7.318057155708001,
7.248673610496001
],
[
-0.0007508442299997142,
7.326979964265001,
18.62788837496
],
[
-0.003328115024999523,
7.326254532675001,
30.023812413264
],
[
-0.002290277035999988,
1.4506858522780002,
8.251442404304001
],
[
0.002305046145000045,
1.46367913809,
19.659617316352
],
[
-0.004213496226999958,
1.584834273971,
30.923803057967998
],
[
2.4278986864160004,
3.6671131099070005,
9.320404355472
],
[
2.432700676513,
3.663639098626,
20.686688150991998
],
[
2.4287399507839997,
3.736319283593,
32.109052459936
],
[
0.0011066447620000641,
5.859061081549,
10.37634211192
],
[
0.0002994242879998943,
5.861898325101,
21.725978027055998
],
[
-0.0035664916810000946,
5.7032061346130005,
33.216078818384
],
[
0.004420346058000013,
1.3474166352660002,
2.7086089410720002
],
[
-0.0033454981549999596,
1.4677093135900001,
13.970334735232
],
[
0.0005714679110000453,
1.480662297647,
25.378304716831998
],
[
2.432919501512,
3.6656380656740004,
3.6224385424
],
[
2.432528048101,
3.6652592291770003,
15.018021884144
],
[
2.431402316183,
3.673230916316,
26.397098120255997
],
[
0.0005838946009999457,
5.829261963902001,
4.5904383564960005
],
[
0.0011285271380001571,
5.857263623276,
16.044871447856
],
[
0.0026919092230002217,
5.856014268871,
27.439565321072
],
[
2.433858287106,
8.018533899012,
5.664465428703999
],
[
4.861386677822,
0.001362199319,
17.064939371632
],
[
-0.002462994794,
0.011985741937000001,
28.444703906464
],
[
2.4296880969440005,
2.205416818163,
6.723747501968
],
[
2.432474466459,
2.196389225043,
18.108387802432
],
[
2.427687065959,
2.220368769268,
29.470631328832003
],
[
-0.0035252389370001858,
4.3999521624760005,
7.765146445247999
],
[
0.0009144743340001593,
4.395051469068,
19.145356908352
],
[
-0.0011862400919997462,
4.465563419616,
30.632243624256
],
[
2.43224375745,
6.594173153100001,
8.817538208543999
],
[
2.431108299962,
6.601822426199001,
20.187395652895997
],
[
2.4267755795029995,
6.796334816531,
31.67453835856
],
[
2.4291798454610003,
0.730445128322,
9.833766159584002
],
[
2.434584819772,
0.7288088770690001,
21.20456038848
],
[
2.427441403214,
0.7274708588030001,
32.494645417344
],
[
-0.0032335638379999976,
2.926503878974,
10.858302491071997
],
[
0.0010456784389999418,
2.930969313428,
22.241468433744
],
[
-0.0013833042110000804,
2.5031661841030006,
33.602642723312
],
[
2.433836235233,
5.287920730391001,
0.430716815808
],
[
2.4327737090459998,
5.129139876042,
11.920680859264
],
[
2.431978645458,
5.131146903441,
23.270041930816
],
[
0.0027065842849998134,
7.254275598245001,
1.5379469232640002
],
[
-0.0009453551320000031,
7.328559793061,
12.959768284239999
],
[
0.0038590662719997226,
7.323788065269,
24.325571423808
]
] |
[
true,
true,
true
] |
Li66
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 66
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_surface_mp_Li_mp-135__3_1_1_"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6211524423586227563863117
|
6211524423586227563863117047519089534424632165446667609158107740700608896993811218392481410564498536255292095286247744782019999625646784229837900675141271
| 2025-04-16T21:28:46
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.580294
|
[
[
-0.07243656,
-0.22713541,
0.01980451
],
[
0.25456014,
-0.23709695,
0.20878502
],
[
0.01150624,
0.33443303,
-0.21489417
],
[
-0.31400689,
-0.54199519,
-0.36982254
],
[
0.31652323,
-0.10490986,
0.20596614
],
[
0.17894921,
-0.1216261,
0.36293138
],
[
0.00656138,
-0.21293698,
-0.39348776
],
[
0.3873312,
-0.56287132,
-0.33230155
],
[
-0.09331507,
0.22915646,
-0.00885594
],
[
-0.16253821,
0.04610655,
0.06639615
],
[
0.20303756,
0.33992925,
-0.32763822
],
[
0.50016813,
0.20583633,
0.08496188
],
[
0.46971007,
-0.20079833,
0.17423605
],
[
0.32555817,
-0.08886481,
-0.18240116
],
[
0.20382709,
0.68312452,
-0.51952986
],
[
-0.54452307,
0.1701295,
-0.27164233
],
[
0.13754146,
0.88303127,
0.10112648
],
[
-0.00320059,
-0.15371489,
0.52519404
],
[
-0.36346477,
0.72810418,
0.16967389
],
[
0.15535962,
-0.67498563,
-0.07747649
],
[
-0.09335181,
-0.4339705,
0.32451974
],
[
0.07484976,
0.49184176,
0.19218013
],
[
0.00672357,
0.46144322,
0.43393092
],
[
-0.52974587,
0.27989955,
-0.29949886
],
[
-0.26934514,
-0.63462331,
0.49804325
],
[
-0.04341954,
-0.00773223,
0.44969944
],
[
0.5846414,
0.06493429,
0.35974446
],
[
-0.14724997,
0.25552913,
-0.08937796
],
[
-0.28201551,
-0.55692417,
-0.32998283
],
[
0.10901782,
0.0736771,
-0.30113542
],
[
-0.18925006,
0.26417362,
0.26376864
],
[
-0.07320254,
0.59576876,
-0.14537967
],
[
0.13324796,
0.11076714,
0.91526061
],
[
-0.28277842,
-0.13086706,
-0.20609036
],
[
-0.15278247,
-0.22227513,
-0.14477467
],
[
-0.03745138,
-0.36319424,
-0.3612354
],
[
-0.40575637,
0.18545592,
0.05699553
],
[
0.49229507,
0.42923978,
0.02032709
],
[
-0.17711971,
-0.29537193,
-0.63197333
],
[
-0.1824879,
0.45731921,
0.2594947
],
[
-0.1426058,
0.38256667,
-0.00329044
],
[
-0.33952569,
-0.00598755,
-0.27329621
],
[
0.15200706,
0.46703454,
-0.16242218
],
[
-0.05985376,
-0.19070451,
-0.17141329
],
[
-0.87261481,
-0.11186237,
0.00555387
],
[
-0.37639725,
-0.68160816,
0.54326648
],
[
0.63862745,
-0.29784056,
0.31592233
],
[
1.03839912,
-0.09995921,
0.36692511
],
[
0.03526013,
-0.09087546,
-0.3235912
],
[
-0.11473703,
-0.12834123,
-0.68788181
],
[
-0.01995147,
-0.43983126,
0.01748391
],
[
0.16214985,
-0.24401362,
0.26650515
],
[
-0.03250847,
-0.11859294,
-0.25973096
],
[
-0.20021654,
0.04200912,
-0.11957227
]
] |
[
[
0.007883727222091793,
0.0006341199508283326,
0.0005075104388890606
],
[
0,
0.009897311790807528,
0.0010035472863142655
],
[
0,
0,
0.009257040489452636
]
] | true
| null | null | null | null | null | 1.105847
| 0.549933
| null |
CO_7826921966369447785380448
|
7826921966369447785380448892492868651824674557978508239343052216589391172332467710887357901362530024780402004974371712184741993818994916072720427585822861
|
8503799900209186235384590947896626961148921268037417478416677814359022736189630400308373703609648837881017715120031543756966450054423768054941447955966062
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
9.974319730122,
7.589162574063,
4.288911633141
],
[
8.526616339851,
5.132895538436999,
7.654289231148
],
[
7.982986090971,
2.817008061216,
0.49263921191999993
],
[
3.8220455118779997,
9.357009488925,
7.142764830741
],
[
0.9511062047159999,
2.861378487732,
4.78955931639
],
[
8.879112443739,
0.34556707991399993,
1.1324533603559999
],
[
3.8780842502789996,
4.020026437236,
9.999352628307
],
[
5.427307094174999,
3.202617497775,
1.9209845129579999
],
[
9.818324166647999,
5.291183642484,
2.7470804335139998
],
[
3.1811621965379997,
0.678324717882,
4.719528884178
],
[
8.658000503631,
4.321654869576,
5.168620105662
],
[
4.717298026311,
1.3505428478699997,
6.719631748032
],
[
6.546251941916999,
9.111450636338999,
1.3289230594169998
],
[
0.13155893144699998,
2.7839461307999995,
2.3349679942769996
],
[
1.300024711656,
8.385033968679,
7.848291621968999
],
[
9.652942551411,
9.418774438533,
9.260599419446999
],
[
3.887881520082,
4.976211184745999,
2.9467781941889997
],
[
6.9387904024500004,
10.009232141718,
6.140739552222
],
[
6.996587097971999,
7.078707340559999,
7.995456278034
],
[
5.221009283958,
9.251326452645,
9.051834300989999
],
[
3.958035317706,
3.064766930316,
4.190322108050999
],
[
1.406304014094,
9.022627539699,
5.229829910915999
],
[
3.769522687719,
0.9442697048009999,
9.300765141504
],
[
6.517692849039,
3.0957624900809995,
8.580023282795999
],
[
1.503711287319,
6.439777310909999,
8.870034805505998
],
[
7.998848826863999,
2.075890348626,
2.9410519829819997
],
[
1.901410534254,
9.292222086723,
10.093459876760999
],
[
1.290618098991,
0.229038167829,
2.977290572757
],
[
0.357132587289,
8.616888980081999,
1.8809729976659997
],
[
2.3103668750339996,
7.260126459357,
3.270293706708
],
[
0.683814478716,
1.6570030921799999,
9.954961640889
],
[
8.913325784667,
6.854624350112999,
0.23383913844599996
],
[
6.831791468441999,
5.665278973923,
1.826589411876
],
[
0.8373427339499999,
5.438697833882999,
5.433927704618999
],
[
9.570997076489999,
0.690496771866,
5.11637485368
],
[
9.877303114035,
4.565116510158,
0.044267622006
],
[
2.111429867733,
5.0248788397799995,
1.145262802302
],
[
6.7520974122899995,
0.564879941097,
9.415628620527
],
[
4.133388970413,
6.784809807372,
8.724000999051
],
[
3.924202353465,
3.861409358757,
6.802625828955
],
[
2.8678346109599997,
1.9514866110749998,
1.626418750455
],
[
7.654237828892999,
8.269409736282,
4.076867050814999
],
[
5.894615274831,
0.43704253291199996,
3.7967042001629996
],
[
5.90488544538,
6.04377433839,
5.7048998320769995
],
[
6.854552386956,
2.7985752125729997,
5.2735629494700005
],
[
4.414004160908999,
7.7840388032189995,
0.6875668433309999
],
[
8.483099190768,
2.185068738246,
7.237242175430999
],
[
2.454827772486,
6.845464468272,
5.960451283035
],
[
9.261483538233,
7.839131740127999,
6.935387573168999
],
[
1.7332017949919998,
1.181953731921,
7.63056195024
],
[
4.599288729282,
8.564859617570999,
4.511349751428
],
[
0.8775598582619999,
3.996946824741,
7.633718048696999
],
[
6.262912431906,
5.453018502126,
9.850656185042999
],
[
4.028548931115,
9.950366279291998,
2.072035179501
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_89800_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6182636419093367812569862
|
6182636419093367812569862110952178122360929464085454132285457684771140613805827804911207952670085957868580197482669125330473692385956317644571133238657371
| 2025-04-16T16:30:05
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.736053
|
[
[
-0.00436874,
-0.30861785,
-0.16402555
],
[
0.22382423,
-0.36644326,
0.12936083
],
[
-0.10674773,
-0.26845152,
0.02521121
],
[
0.1358374,
0.0525691,
0.22575995
],
[
0.05830148,
-0.2119625,
-0.2871839
],
[
0.08739322,
0.15089525,
0.40518621
],
[
-0.24813501,
-0.22615373,
-0.11802676
],
[
0.13521556,
-0.15920973,
0.05094562
],
[
0.06670695,
0.04001316,
-0.01590537
],
[
0.14976608,
0.27644059,
0.3008588
],
[
-0.22127017,
-0.58459178,
0.01659133
],
[
-0.2558832,
0.07988927,
-0.08951555
],
[
0.30527801,
0.00828048,
0.08783258
],
[
-0.04543211,
0.0687902,
-0.09389765
],
[
0.00553387,
0.17344296,
0.1140452
],
[
0.010827,
-0.17215712,
-0.21980509
],
[
0.03202596,
0.17806466,
-0.23057662
],
[
-0.09201462,
0.29147709,
-0.25522763
],
[
-0.0566132,
-0.15167905,
0.23115234
],
[
-0.27559418,
-0.15630035,
0.41526064
],
[
0.06249122,
0.19363251,
-0.12298405
],
[
0.00068389,
0.5998137,
0.23790843
],
[
0.03447954,
0.08796253,
-0.4179803
],
[
-0.06791296,
-0.16959457,
0.32334671
],
[
-0.12820384,
-0.31415494,
-0.26333544
],
[
-0.07460349,
0.24151855,
0.11535976
],
[
0.52887011,
-0.17215133,
0.19708015
],
[
-0.45103725,
0.02508482,
-0.40504535
],
[
0.05237082,
-0.04236737,
0.04199972
],
[
-0.20084082,
0.06034177,
-0.05096
],
[
-0.25403312,
-0.14122686,
0.13500529
],
[
-0.17811965,
-0.08677204,
0.01044847
],
[
0.07534247,
-0.19168971,
0.18376445
],
[
0.11123929,
0.56371395,
0.32815491
],
[
-0.08572291,
0.07829396,
0.06410682
],
[
0.00973287,
0.02252278,
-0.1600107
],
[
-0.03218978,
0.11415568,
-0.27492241
],
[
0.03018961,
0.00338877,
0.35740281
],
[
-0.12513451,
-0.12022895,
-0.29615369
],
[
0.0763084,
-0.08660493,
-0.23780481
],
[
0.01847523,
0.20102367,
0.18592634
],
[
-0.0255881,
-0.25025326,
0.3151903
],
[
-0.13034508,
-0.02343164,
0.10402267
],
[
-0.01053354,
0.0827225,
-0.50782178
],
[
0.02988671,
0.13068317,
0.07935649
],
[
-0.2418156,
0.40901317,
0.01876557
],
[
0.38535042,
-0.49977386,
0.02294361
],
[
0.13654308,
0.0874558,
-0.26481753
],
[
0.2817617,
-0.15428049,
-0.12253895
],
[
-0.15256469,
0.13202321,
-0.04955046
],
[
0.11727038,
0.06449098,
0.11270613
],
[
0.48375324,
0.12650963,
0.02187074
],
[
-0.30417688,
0.33460297,
-0.17317739
],
[
0.12342246,
-0.02072005,
-0.0362971
]
] |
[
[
0.01454518127243915,
0.00032868861844772716,
-0.0002515898901325424
],
[
0,
0.014131744513095321,
0.00009230344400242044
],
[
0,
0,
0.014638898206047272
]
] | true
| null | null | null | null | null | 0.66169
| 0.33802
| null |
CO_9041438762318032256027338
|
9041438762318032256027338235512904597484796832727802012045693724732179512874296724363458679963143883975576443364566676891589251057789185210725392249203848
|
6821480871421265542099797422325689806534978634247230695559940313167245028503125059173417125550936186381405649194691637937599984551112832458779361338423759
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
0.18020046623,
0.37392961521799994,
0.074770041978
],
[
9.891045276992,
0.30188913139,
3.4014860355359997
],
[
0.05861105772999999,
0.398277273916,
6.6294615037260005
],
[
9.825198408748,
3.3511232062519998,
9.700482415458
],
[
9.887571293892,
3.6627593416539996,
3.3206017833019996
],
[
9.795798586056,
3.2550328337059997,
6.306212339104
],
[
0.116289102856,
6.3915234383740005,
9.896911345598
],
[
9.706834841697999,
6.792857817418,
3.177185835268
],
[
9.84695546862,
6.2164446157999995,
6.845156151572
],
[
3.2180895048539995,
9.697792559972,
9.745475459436
],
[
3.257881499848,
0.11424441565999999,
3.514668404934
],
[
3.5067080208020003,
9.904752621738,
6.728321137086
],
[
3.214804109408,
3.3028546924940003,
9.916871859923999
],
[
3.53904584063,
3.2618914689119998,
3.4211587055479997
],
[
3.514390486286,
3.051020694742,
6.340009231834
],
[
3.3047901973640004,
6.7464950315320005,
0.06724638714999999
],
[
3.2847105750459997,
6.772113175477999,
3.445426958918
],
[
3.338616867092,
6.4149182331359995,
6.899469395924
],
[
6.662216201525999,
0.027811716131999998,
9.710408081457999
],
[
7.12791852458,
9.695866980768,
3.1986451251599997
],
[
6.710643525939999,
9.799927663112,
6.63014637468
],
[
6.496576687317999,
2.8751478188879998,
0.154135667314
],
[
6.506095401012,
3.374488224016,
3.393346989416
],
[
6.391761654358,
3.463223678056,
6.3208824734519995
],
[
6.452774723259999,
6.814724059615999,
0.132626749092
],
[
6.67089123361,
6.639665088374,
3.364493078354
],
[
6.295194849843999,
6.660350176318,
6.47342010854
],
[
2.089521429322,
1.7446343128200001,
1.9122192575639998
],
[
1.6513132010879998,
1.8467297132959999,
4.886961209096
],
[
1.8956433953439997,
1.7133386879219998,
8.196595131468
],
[
1.913053013508,
5.050059752808,
1.67436059754
],
[
1.78830724322,
5.118447591548,
4.916271700794
],
[
1.712584337306,
4.7353665122779995,
8.036623172546
],
[
1.450675788564,
8.05840008375,
1.506259518164
],
[
1.6722365050159997,
8.20053562087,
5.184582304106001
],
[
1.439598745308,
8.221042046826,
8.251245848464
],
[
5.107747723599999,
1.333225382786,
1.8873653899
],
[
5.163123014213999,
1.344550567692,
4.64962860937
],
[
5.008411658272,
1.730083286464,
8.356031104426
],
[
4.858375291016,
5.0863182107060005,
1.798262686218
],
[
4.848231260364,
5.013384416938,
4.806771753482
],
[
4.965751145804,
4.95662945875,
8.270074836866
],
[
4.992828362651999,
8.416528038696,
1.7543614655
],
[
4.8767973271119995,
8.247801642361999,
5.215977185663999
],
[
4.996967365373999,
8.178887743324,
8.269241080921999
],
[
8.42723783231,
1.5529994793579998,
1.644901220852
],
[
7.96078115864,
2.006135909256,
4.85672763046
],
[
8.107303840132,
1.751939602996,
8.248456736318
],
[
7.91105357198,
5.024104136218,
1.587481243042
],
[
8.237488875388,
5.0437271779,
4.990158358498
],
[
7.832382743264,
4.858017967039999,
8.233846155966
],
[
8.157646818084,
8.223503611994,
1.3439053994019998
],
[
8.705632912277999,
8.023987799728,
5.356197069246
],
[
8.309142258242,
8.18862482167,
8.312298620029999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_21200_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6188393742857889976618578
|
6188393742857889976618578622326078751831115267219574298604304900563890783023104296940290877170276075094036478680832067987661405429157547589306102201495063
| 2025-04-16T20:58:52
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.84797
|
[
[
0.01779322,
0.35157548,
-0.00140391
],
[
-0.3232479,
0.45581101,
0.45052536
],
[
0.06549225,
-0.29006947,
-0.23322141
],
[
0.2828252,
0.11709118,
0.27157375
],
[
0.16348477,
-0.42097985,
0.26553072
],
[
0.17027023,
-0.08410242,
0.13200781
],
[
0.36595428,
0.07809102,
0.27858719
],
[
0.09555238,
0.01003996,
0.20074005
],
[
0.13742026,
0.37956213,
0.01949118
],
[
-0.01685941,
0.25195,
0.10697779
],
[
-0.22637188,
0.18255288,
0.10881868
],
[
-0.29478381,
-0.28973793,
0.15962662
],
[
-0.13617757,
0.02033499,
-0.37572876
],
[
0.1638258,
-0.05071905,
-0.34192361
],
[
0.71939306,
0.3526767,
-0.17025656
],
[
0.01199718,
-0.00176238,
0.38471522
],
[
-0.12764465,
-0.40103976,
-0.28480148
],
[
-0.27233806,
0.01849416,
-0.02496553
],
[
0.31316512,
-0.21459995,
-0.49951654
],
[
-0.22811449,
0.30862529,
-0.28416464
],
[
0.42562906,
-0.32109356,
-0.14086854
],
[
0.0979456,
0.36889915,
-0.08888226
],
[
-0.14638276,
-0.30866644,
-0.00761738
],
[
0.06189209,
0.31124879,
0.07161275
],
[
-0.00873231,
0.16439922,
-0.25547189
],
[
0.24932568,
-0.02313455,
-0.41254328
],
[
0.18985697,
-0.56145438,
0.05865869
],
[
0.02345368,
0.00457359,
-0.01663022
],
[
-0.46098781,
-0.01514747,
-0.34940218
],
[
0.25399572,
-0.04828539,
0.20497073
],
[
-0.49048296,
0.25841387,
0.00950071
],
[
-0.56072353,
-0.57339856,
0.03996372
],
[
0.02255537,
0.17077752,
-0.01683247
],
[
0.11088656,
-0.1124242,
0.01378191
],
[
-0.37305944,
0.20495666,
-0.61313035
],
[
0.0604929,
0.24991339,
0.16330275
],
[
-0.4670308,
-0.35415025,
-0.22856082
],
[
-0.10841798,
0.04691018,
-0.08018029
],
[
-0.06149084,
0.16931771,
-0.04183522
],
[
0.10587171,
0.14676738,
0.41238859
],
[
-0.4492353,
0.14158861,
0.02589183
],
[
-0.2507867,
0.04636728,
-0.41384994
],
[
0.03012749,
0.15549287,
0.18567128
],
[
-0.21243146,
-0.58382046,
-0.13481936
],
[
0.10376814,
-0.32248664,
0.11179771
],
[
0.04891449,
-0.10042497,
-0.20251085
],
[
-0.18521411,
0.14165238,
-0.22156285
],
[
0.26471897,
-0.11987363,
-0.01098478
],
[
0.26836142,
-0.05149625,
0.4771151
],
[
0.52144873,
0.11662128,
0.25978787
],
[
-0.12067906,
0.23495218,
0.05843692
],
[
-0.18807862,
-0.42329206,
0.5431242
],
[
-0.10283244,
0.2456857,
-0.093217
],
[
0.46568555,
-0.03318292,
0.53028297
]
] |
[
[
0.007099069673305272,
0.0029243868117739048,
0.0028606098918804047
],
[
0,
0.007214274824599912,
-0.0009112781144384554
],
[
0,
0,
0.005695222032040277
]
] | true
| null | null | null | null | null | 0.819082
| 0.422954
| null |
CO_1032197932564022425196691
|
10321979325640224251966910442123913942813858635198362573353553639734457773812799055283408933809677410413421739578859908477428018172716613422239038876308864
|
12864034350464402858811643408721919906046855106005596425381485477165889795675888874734089168045785993645574434377932102298966050608054411342290274764075445
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
2.410940527167,
8.533905179609999,
0.6672835135079999
],
[
8.701548494067,
8.373190889126999,
6.290371516526999
],
[
5.556758533167,
4.8856404114359995,
0.8570709194189999
],
[
3.023449797747,
5.83857653643,
0.34412781677399995
],
[
5.83816531839,
0.45746978904899993,
5.318642727105
],
[
6.1219468877939995,
2.381435632797,
7.644265791423
],
[
8.348127149588999,
10.044566051804999,
3.726529841637
],
[
8.838124285602,
5.548873427249999,
10.105107627744
],
[
5.6272413052229995,
8.250637632756,
3.5250330020369995
],
[
4.841537276645999,
3.876583304433,
5.722109307050999
],
[
3.7073568005219997,
0.9219508456799999,
7.2641152743449995
],
[
3.639886200609,
10.176453957684,
2.456544607803
],
[
8.433650221458,
8.068190468859,
2.0593388225159996
],
[
3.5808558509669997,
8.998725491123999,
5.761421751674999
],
[
9.383265760778999,
5.712455963561999,
7.135702160904
],
[
3.2646497391089997,
8.204786821296,
8.34042709179
],
[
10.076373767199,
8.248838553831,
9.727486101612
],
[
4.755582425835,
0.695194937973,
10.103894534525999
],
[
5.796375285074999,
9.649591124385,
8.223774814293
],
[
1.131229986687,
5.469672832746,
9.266788250948998
],
[
8.19310822896,
4.665854649507,
4.9340202138419995
],
[
6.9082883043329995,
6.658905123975,
5.238403807049999
],
[
1.1544946473,
7.696223190777,
6.388004959673999
],
[
4.340344729494,
2.525649799425,
1.625832764748
],
[
6.177790297625999,
0.55370509086,
2.571942670278
],
[
2.23157749857,
3.096790535181,
7.5987336739439995
],
[
9.585204659772,
7.168136983808999,
4.202370796623
],
[
0.764690786733,
6.925466937953999,
1.9240892091599997
],
[
7.9684803746099995,
2.828553007689,
10.16870249763
],
[
1.224689566728,
1.753310357148,
2.4465006071759996
],
[
5.5734128637869995,
6.707141000067,
7.234373929602
],
[
7.371895522629,
4.988198190612,
7.921673481207
],
[
10.241734821534,
4.399878821235,
1.9663110214169999
],
[
2.687957559813,
4.438605280152,
2.6788490802269997
],
[
6.742217898879,
2.773912410624,
4.049829464685
],
[
7.448649369795,
9.916091255658,
0.3546755595
],
[
10.043908102941,
3.2482010175089995,
8.354593553268
],
[
2.7690908791049997,
6.942039024966,
4.070534292999
],
[
5.209875555525,
7.727958943013999,
0.9175096908479998
],
[
1.0101879566129999,
10.023100470116999,
7.4394586466009995
],
[
3.797999536989,
1.7850872311889998,
4.388426398821
],
[
3.013035700884,
5.720731726617,
7.057457648343
],
[
0.374424305871,
0.509694480129,
0.046539601677
],
[
5.11853374839,
5.749362782652,
3.609188773923
],
[
4.460646567096,
4.4638129460039995,
8.788562231331
],
[
0.996915894372,
9.407661271001999,
3.927872474472
],
[
8.714172887895,
0.28671149793899997,
8.348044905980998
],
[
7.069187642933999,
7.477743046124999,
9.328882174989
],
[
1.82909784192,
2.933578095105,
10.141716313755
],
[
8.255520846981,
1.653990920037,
5.827638136566
],
[
1.1021363103569999,
4.093469979179999,
4.996648721334
],
[
8.85681414552,
2.285734914438,
2.0692697381819998
],
[
0.982975602816,
1.290731183952,
5.4698167590599995
],
[
7.416574362674999,
5.679764129382,
2.08580070339
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_93400_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6250455057785811717894882
|
6250455057785811717894882497225864769808699059933748075377783232987656910958012731706350769991110382493793971387828567502957013476114426710138695530784085
| 2025-04-16T17:36:02
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.79804
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000029457064462989325,
0,
0
],
[
0,
0.00009036923777336397,
0
],
[
0,
0,
0.00009036923777336397
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9183620945910067440854223
|
9183620945910067440854223545286366277117498099620405151515513683233112095234457306656100302107425359939055338324635337349512476348062656525177173464314713
|
9183620945910067440854223545286366277117498099620405151515513683233112095234457306656100302107425359939055338324635337349512476348062656525177173464314713
|
[
[
3.460916,
0,
0
],
[
0,
3.426817,
0
],
[
0,
0,
3.426817
]
] |
[
[
0,
0,
0
],
[
1.730458,
1.7134085,
1.7134085
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_1_strain_0.01"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6282081296507372019660005
|
6282081296507372019660005329815098717473979235573888810570659766665090044837614920731250991337651991440697362479043065567869392547288076096874130888819977
| 2025-04-16T20:03:29
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.797287
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000984389573237243,
0,
0.00024713673565046195
],
[
0,
0.0009943888827965103,
0
],
[
0,
0,
0.0010042765255160065
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9782161155396639137680675
|
9782161155396639137680675196795442640058721936935405399278927446740802508602913936194852549208496384392970796588386378082997974008892706668007368820850732
|
9782161155396639137680675196795442640058721936935405399278927446740802508602913936194852549208496384392970796588386378082997974008892706668007368820850732
|
[
[
3.426817,
0,
0
],
[
0,
3.426817,
0
],
[
0,
-0.068536,
3.426132
]
] |
[
[
0,
0,
0
],
[
1.7134085,
1.6791405,
1.713066
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_4_strain_-0.01"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6306321557845606667190100
|
6306321557845606667190100394575963931880470258991462986244956869730045546553978128994957215145884849837073167517692605457715388370416258350521182528849450
| 2025-04-16T17:32:46
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.115441
|
[
[
0.48498717,
0.05900423,
0.90277993
],
[
-0.21840742,
0.28643442,
0.59319642
],
[
0.08484725,
0.77694138,
0.17080227
],
[
-0.41686158,
0.05114727,
-0.07184771
],
[
0.23184856,
-0.13338916,
-0.09117408
],
[
-0.51470157,
-0.04016955,
-0.41878096
],
[
-0.03205111,
0.95033477,
-0.47232289
],
[
-0.20582146,
-0.3054079,
-0.09948974
],
[
0.19782487,
0.02191165,
0.06023348
],
[
-0.82193842,
0.26537215,
-0.15610254
],
[
0.01537956,
0.04998301,
0.12298102
],
[
-0.04844277,
-0.2838206,
0.08588294
],
[
0.13425441,
-0.17736416,
-0.22732416
],
[
0.32578194,
-0.08526065,
0.16214336
],
[
0.48519437,
0.15258564,
0.35225863
],
[
-0.25318792,
-0.16409318,
-0.1715653
],
[
-0.12435334,
0.52425962,
0.19047725
],
[
0.52651927,
0.08421207,
-0.12672574
],
[
0.17799283,
-0.21088318,
-0.05446315
],
[
0.24189444,
-0.33178648,
-0.1492577
],
[
0.26824476,
0.11001824,
-0.21392956
],
[
0.46055581,
0.36187138,
0.53427826
],
[
-0.50448094,
0.00829375,
-0.48989028
],
[
-0.06798298,
-0.02059675,
-0.20261619
],
[
-0.51499348,
-0.02495262,
-0.11834949
],
[
0.16264687,
0.07412134,
0.29747106
],
[
-0.60611331,
-0.18539034,
0.56360985
],
[
-0.04731407,
-0.40004859,
-0.55878306
],
[
-0.027437,
-0.43456691,
-0.37485362
],
[
0.47581322,
-0.20736798,
0.43671863
],
[
-0.60276599,
0.0170183,
0.53737666
],
[
-0.33319842,
-0.29518928,
0.36817305
],
[
0.17203207,
0.19312422,
-0.3036307
],
[
0.59228135,
-0.29913153,
-0.45892559
],
[
-0.24064201,
0.1616612,
0.1216072
],
[
0.33756293,
0.09515673,
-0.51376969
],
[
0.22497714,
-0.26346827,
-0.01590448
],
[
0.18991689,
0.82863669,
0.06925954
],
[
-0.32159356,
0.01180859,
0.23149868
],
[
-0.0400937,
-0.1230354,
0.19977866
],
[
-0.63616488,
0.58197719,
-0.13528092
],
[
-0.06512405,
-0.08744746,
-0.05475533
],
[
0.06168012,
0.01358373,
0.07772733
],
[
0.41870702,
-0.08863774,
-0.44201353
],
[
0.46665779,
0.19396203,
-0.03748986
],
[
-0.46326754,
-0.45751413,
-0.14432924
],
[
-0.68076767,
-0.76137383,
0.49718757
],
[
0.27485466,
-0.40894087,
-0.31115544
],
[
0.08767462,
0.58219137,
0.04713407
],
[
0.3589899,
-0.37045196,
-0.45601335
],
[
0.16950296,
-0.35361863,
-0.25143191
],
[
-0.08337116,
0.63940686,
0.29843169
],
[
0.15443358,
-0.53658603,
0.1614733
],
[
0.08801996,
-0.04452468,
0.03969537
]
] |
[
[
0.019010773234720765,
0.0017983405902910552,
-0.001061251055549044
],
[
0,
0.014821979475734964,
-0.0013587279840052951
],
[
0,
0,
0.016297075085868088
]
] | true
| null | null | null | null | null | 1.135927
| 0.540676
| null |
CO_2233788075279623392699663
|
2233788075279623392699663324491095419041115117008426548402988138953617714319008315736889059626191831492928695060386029013315642329478794923519921317533229
|
5251435618714813053045640012193683640913389862624385558997616947235730248563391507483457534485710339081233759625126372533703428666630654503136358957508077
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
3.0040028148999998,
8.110489978918,
9.772602304613999
],
[
4.634015536752,
6.039896794658,
5.888917489132
],
[
6.401032226402,
5.006436450738,
7.687835269306
],
[
7.345995332266,
8.974648237876,
2.7765462528439997
],
[
3.736338303712,
9.711728195036,
2.538231012184
],
[
3.2890977194179998,
7.61621166345,
4.47042070974
],
[
8.879739019584,
6.420129207785999,
8.401689168026
],
[
5.989524039708,
0.657833439816,
7.355087242322
],
[
1.0283982542599999,
6.8593002256219995,
5.94651612893
],
[
1.26969119472,
8.402622180629999,
8.455317541424
],
[
8.029675206345999,
3.654600444202,
3.6150466651919997
],
[
9.656442235416,
0.819135437982,
2.896388744128
],
[
3.901908338258,
5.441726533168,
0.13811564239
],
[
3.583552526974,
2.956022145456,
1.2582071991579997
],
[
0.47529051641,
5.255451559346,
0.28447951322599996
],
[
1.733249573918,
0.662667239158,
0.99187180338
],
[
1.7802674537599998,
2.9891143158999998,
9.417442123802
],
[
6.871707308122,
6.971380846093999,
0.794609117296
],
[
1.3183964377819999,
1.609853694206,
7.329627909031999
],
[
9.261460282612,
8.873317113681999,
0.984298520222
],
[
9.583309928328,
3.9607278349739996,
7.565779354504
],
[
6.316951909716,
6.116513010512,
3.884588051088
],
[
5.626572211086,
1.9986817340899998,
3.4789062303359994
],
[
5.4015474372,
9.117002139648,
4.8760429764960005
],
[
9.518008971714,
9.566337039468,
6.89471500191
],
[
9.324508113043999,
1.75401406719,
9.298919746096
],
[
5.710265426798,
3.121592180002,
9.126471225012
],
[
7.915202500368,
9.662060162372,
9.121012108712
],
[
5.96825333747,
4.535523153034,
2.0172129525119997
],
[
7.366213913907999,
1.039693662168,
4.798463971039999
],
[
5.86403384447,
0.168408775022,
0.282345495036
],
[
8.54029116805,
5.604973961869999,
5.475841047209999
],
[
0.378932150882,
3.2447399180639995,
2.254347038918
],
[
7.4593067353219995,
2.576573859942,
7.631655999746
],
[
9.687082766358,
2.065908269908,
5.28899038476
],
[
5.231163454644,
7.53765001706,
8.789117689004
],
[
3.5546192105839998,
1.081887668334,
8.842636880075998
],
[
1.270475322334,
7.54772456805,
2.0172526551759997
],
[
2.585348148686,
2.059655100328,
3.49899577832
],
[
7.193844798151999,
7.96356034512,
6.3932306529259995
],
[
4.830553649218,
6.964164886912,
2.220927321496
],
[
7.602057663734,
2.02999721032,
1.386655242864
],
[
3.439600592976,
8.798289004388,
6.927261260724
],
[
1.9097775437279998,
5.74899537553,
8.261896088082
],
[
0.960288334168,
4.262140534396,
4.854087403304
],
[
9.183702615167999,
6.161684716478,
2.661745999888
],
[
8.153517741028,
4.679961444666,
9.91221672257
],
[
5.91093261632,
3.6836826455819995,
5.649629533203999
],
[
9.215901475672,
7.988235550796,
4.35875696724
],
[
1.4822989604399999,
0.019186312378,
5.097444882292
],
[
3.908608162808,
1.5100709739079998,
5.768618417211999
],
[
3.425138897614,
3.458667797362,
7.01953025186
],
[
2.321583500402,
5.555256300876,
2.3242932072199998
],
[
3.85200208961,
4.414033001194,
3.973234174134
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_93600_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6315551005008089250187435
|
6315551005008089250187435103154486019135202853910309004345243135257058925922562098434689809047144948794554334739848468875768592281230719520995935731904157
| 2025-04-16T18:13:31
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.129773
|
[
[
-0.34524757,
-0.17957247,
0.39827344
],
[
-0.03582586,
-0.44625384,
-0.01476481
],
[
-0.08316463,
0.44758218,
-0.60806557
],
[
-0.08282858,
-0.06093023,
0.15237574
],
[
0.02522668,
0.22432621,
0.91977988
],
[
0.10476192,
0.34420985,
-0.03665872
],
[
0.56235052,
0.98789121,
-0.40426321
],
[
-0.10146482,
0.14222807,
0.01115581
],
[
-0.02842054,
-0.50532115,
-0.02376338
],
[
0.0389253,
-0.10610858,
-0.0534861
],
[
0.07281239,
0.46206999,
0.57601065
],
[
-0.80400558,
0.73208,
-0.5475412
],
[
0.17956499,
-0.31150975,
-0.03713877
],
[
-0.12829867,
0.34523613,
-0.70416999
],
[
-0.1302878,
0.15033845,
0.25324676
],
[
0.41384657,
-0.12085951,
0.1098544
],
[
-0.62144191,
0.14132879,
-0.49169412
],
[
0.48354082,
-0.46188997,
0.00111157
],
[
0.09742338,
-0.65366162,
0.32035003
],
[
-0.37303945,
-0.03017711,
0.04709809
],
[
-0.54099514,
-0.02203674,
-0.12467472
],
[
0.89548803,
0.1163412,
-0.49097469
],
[
-0.52540072,
0.23136438,
0.08540567
],
[
-0.6114056,
0.08576943,
-0.18442946
],
[
-0.26369805,
-0.15525073,
0.35647861
],
[
-0.60473785,
0.27613217,
-0.06080488
],
[
0.63320856,
-0.0394154,
0.19562433
],
[
0.08681267,
-0.20360055,
0.14945994
],
[
-0.44677229,
-0.04121216,
-0.07344378
],
[
0.54438698,
-0.10900472,
-0.19301463
],
[
-0.27112193,
-0.13058703,
-0.3700637
],
[
0.17779113,
-0.55960006,
-0.74058181
],
[
0.37662835,
-0.7498729,
0.61418915
],
[
-0.52825448,
-0.13420593,
-0.26559878
],
[
-0.39228537,
0.05488134,
0.08312498
],
[
0.4761881,
0.49542059,
0.01849061
],
[
-0.02907811,
0.25017503,
0.33465464
],
[
0.21499119,
-0.03100348,
0.06060947
],
[
0.33793323,
0.12295476,
0.0185854
],
[
-0.31082037,
-0.08418305,
0.79396983
],
[
0.11884366,
0.11219808,
0.11906875
],
[
0.42290562,
-0.37226321,
-0.46971571
],
[
0.43172222,
-0.42460689,
0.32583853
],
[
-0.31548054,
0.36227277,
0.79133159
],
[
0.74426257,
0.41698053,
-0.61776005
],
[
-0.23485591,
0.3917069,
0.17811959
],
[
0.26955827,
-0.11864884,
-0.12424494
],
[
-0.43752322,
0.12820214,
0.5203161
],
[
0.26033048,
0.00263813,
-1.10254812
],
[
0.19720637,
-0.18732197,
-0.36952943
],
[
-0.05401643,
0.19092305,
0.29965873
],
[
0.44828014,
-0.611936,
-0.19661277
],
[
-0.31382309,
-0.61551638,
0.09897841
],
[
-0.00069561,
0.2512989,
0.47238262
]
] |
[
[
0.017774157231042777,
0.0018291782141575987,
-0.004421610263207257
],
[
0,
0.018375402516671153,
0.00004614496244682689
],
[
0,
0,
0.021436355726406064
]
] | true
| null | null | null | null | null | 1.217443
| 0.606491
| null |
CO_9201328205349596133681068
|
920132820534959613368106872265907134549585078786298000409553998376059820531858067312355010511345127742512253105087330110618329100054054488195989973922936
|
3209734566878577606825796571946837250470149752295212514364576923481557228430502785674132383916783483769097347314816863139245197719052911759359542651606776
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
5.265764326319999,
3.15134932667,
3.784537337808
],
[
4.552833514538,
8.28872516328,
4.2271227847479995
],
[
1.361146281244,
5.229069139118001,
2.75496785496
],
[
8.850577412876,
3.84942141645,
7.129000422173999
],
[
1.385434385946,
2.6828678171359996,
5.960580797652
],
[
6.455464578746,
6.119183014666,
4.456882101315999
],
[
5.918466196814,
0.180021804242,
4.467135314294
],
[
7.4096784053219995,
1.053043682938,
2.277404361036
],
[
3.806760903982,
9.713415558256001,
6.3801585508039995
],
[
0.065439915938,
5.3366435072259994,
5.240840978993999
],
[
4.310974811116,
5.99227344919,
2.57248448555
],
[
7.886070670658,
6.1766228438079995,
6.7168768441880005
],
[
9.168853818832,
3.5257950765199997,
1.841885988288
],
[
4.965096051848,
9.824692199782,
9.118828462191999
],
[
8.87880600698,
8.775420269924,
5.4333492710639995
],
[
9.446067744546,
6.585629762669999,
8.144415905306
],
[
9.789565267808,
2.230277298868,
4.14585143154
],
[
4.3717595897,
5.419403710334,
5.80492650344
],
[
6.274380728241999,
7.565223517208,
9.723698548231999
],
[
6.397389506980001,
1.910829664324,
6.9762146454359995
],
[
6.250995859146,
4.724160435363999,
8.000672410294
],
[
2.045312512958,
0.019285569038,
0.598934537772
],
[
2.165413071558,
5.1524429975979995,
7.3237022864300005
],
[
7.505669521208,
8.338085500298,
3.01070263945
],
[
8.116028500546,
5.6781062689579995,
2.423520090222
],
[
2.5687623607999996,
6.913365328324,
5.138725727185999
],
[
9.730487703776,
7.335583308632001,
3.536107843494
],
[
3.9119828892479998,
3.46420631899,
8.045030211648
],
[
5.007419091672,
2.04185838119,
0.7557997632360001
],
[
2.51948142911,
3.955050354022,
4.249832708556
],
[
1.527530220402,
8.710645373608,
7.028949708893999
],
[
3.8661362379939996,
4.808469042367999,
0.648503313776
],
[
6.2114619314679995,
8.970658120144,
6.505172314074
],
[
9.76233916597,
1.1748117534259999,
0.374584709174
],
[
1.2690559520959999,
5.216493320296,
9.919373127756
],
[
0.34486726517,
2.897331682398,
8.823946850998
],
[
1.010095326156,
8.16743352476,
9.212328235911999
],
[
8.973318198631999,
7.5580869633539995,
0.802430542104
],
[
7.759121402517999,
5.0094836302,
9.83013146475
],
[
0.13414537598999998,
9.668809615252,
2.13883213801
],
[
7.994270355724,
9.248249221165999,
8.77930120533
],
[
8.935263195188,
1.201035362998,
7.308396909458
],
[
4.75702431549,
9.226214242646,
1.4912618368379997
],
[
3.1906946666939997,
7.167660891244,
0.085648571914
],
[
5.985107118338,
3.975507151648,
1.9940861507319998
],
[
3.543284100012,
0.9175583420379999,
2.967416810024
],
[
7.404804903315999,
3.70812956094,
4.9717065454039995
],
[
2.6247728940379997,
1.1874868289079998,
8.005327547648
],
[
4.127211030792,
7.203333734848,
8.108097893412
],
[
7.301925375226,
2.40022455212,
9.724939256482
],
[
2.234535409582,
2.606797512912,
1.192558844234
],
[
1.296182797274,
0.37962694750200005,
4.790960167544
],
[
2.4250982711159996,
8.428061662588,
2.658123131798
],
[
3.8954665810239995,
1.891722757274,
5.353527065092
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_82900_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6338476733009382430399216
|
6338476733009382430399216364268271557078490668882400384767298994337715192983894886149973385722172557689811090153371174437778027513460513659349324509784783
| 2025-04-16T18:10:37
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.915803
|
[
[
0.39555402,
0.18116102,
-0.20848748
],
[
0.08688798,
0.37316556,
-0.43492938
],
[
0.03637868,
0.03449959,
-0.26431225
],
[
0.35331799,
0.13827157,
0.01717848
],
[
-0.03794488,
0.08667987,
0.34401992
],
[
-0.16399408,
0.15461805,
0.16917904
],
[
0.26278101,
-0.11600574,
-0.1291165
],
[
0.17444796,
0.12364474,
-0.1513371
],
[
-0.0556389,
0.0191819,
0.1222104
],
[
0.22628791,
-0.07126469,
-0.04849002
],
[
0.23531695,
-0.10284399,
-0.17122558
],
[
-0.30859306,
-0.00169059,
0.06804552
],
[
0.05267889,
0.26825321,
-0.21503916
],
[
0.19811299,
-0.32536906,
-0.03732696
],
[
-0.07710135,
0.0291838,
-0.19766623
],
[
-0.01099491,
0.25856566,
-0.02898794
],
[
0.06674868,
-0.02620719,
-0.06328516
],
[
0.37325639,
-0.18759412,
0.22233065
],
[
-0.03836261,
-0.04063754,
0.19902012
],
[
-0.13002963,
-0.00101718,
0.0344411
],
[
-0.31362887,
0.23118063,
0.5277272
],
[
0.26336654,
0.3360377,
-0.17477655
],
[
0.13431123,
-0.16133879,
0.19047039
],
[
-0.07173773,
-0.41656184,
-0.1649869
],
[
-0.07931764,
-0.31465939,
0.32917588
],
[
0.09249024,
0.07036331,
-0.16545325
],
[
-0.24612473,
0.27046108,
-0.10327212
],
[
0.11792367,
-0.20858725,
0.07534193
],
[
-0.04374663,
-0.08319316,
0.17089031
],
[
-0.1610697,
-0.01185407,
-0.0670951
],
[
-0.29918401,
0.21547039,
-0.20444728
],
[
-0.16205232,
-0.02846531,
0.2838109
],
[
-0.08277763,
-0.35900601,
-0.01745797
],
[
-0.31105665,
-0.18391296,
-0.10057497
],
[
0.10778754,
0.50061925,
-0.07125695
],
[
-0.04097712,
-0.19896759,
0.05306353
],
[
-0.31132197,
-0.52528131,
0.48073603
],
[
0.24929017,
0.14551299,
-0.07509083
],
[
-0.16517281,
-0.00894613,
-0.53074868
],
[
0.15209494,
-0.22598143,
0.00324126
],
[
-0.26238695,
0.17367842,
0.22805496
],
[
0.12547168,
0.09275237,
0.19813683
],
[
0.10731895,
0.07190176,
-0.01659096
],
[
0.08078623,
-0.20195555,
-0.2038724
],
[
-0.20599106,
-0.16199198,
0.01675648
],
[
-0.3907684,
-0.0142172,
0.24559932
],
[
0.14427274,
0.35287414,
-0.01091704
],
[
0.16792651,
0.00343494,
0.08908402
],
[
-0.12551791,
0.23099517,
-0.31413177
],
[
0.01284921,
-0.32552082,
0.00981052
],
[
-0.12948005,
0.49061856,
-0.22927064
],
[
-0.36343891,
-0.03227772,
0.58180726
],
[
0.162487,
-0.57052896,
0.0100695
],
[
0.2082644,
0.05275194,
-0.27005436
]
] |
[
[
0.003510730138598213,
-0.0008297034626158989,
0.0002541160847776615
],
[
0,
0.0030095428602574205,
-0.00013708607849384992
],
[
0,
0,
0.0037594873322969913
]
] | true
| null | null | null | null | null | 0.777142
| 0.351315
| null |
CO_1054525939205499636829174
|
10545259392054996368291749603425689392158317609927950095862679463848601500515955343664958024381593381200148455820014441973728117356933098993048893200464818
|
6785002148201825258131208289260110232659557210615844469566525333686168576773518780314730375394537459004252559946339654901089551811122195633839970188771235
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.094179508330999,
10.188060586863,
0.117289665459
],
[
10.149467773808999,
9.978298264659,
3.8272988223389994
],
[
10.274837873753999,
0.070020151761,
7.022072336000999
],
[
10.005890995142998,
3.1769677725300003,
0.23964759326099996
],
[
0.10735874979299999,
3.256065562524,
3.226755996723
],
[
0.259283254671,
3.1562218224119998,
6.344960711337
],
[
10.094323434644998,
6.592555093221,
0.215128717626
],
[
10.017847159655998,
6.737344965105,
3.5498808521039997
],
[
10.21815146694,
6.633234837828,
6.733818770412
],
[
3.2857657854629996,
0.19382762315399998,
0.09997738597499999
],
[
3.584258680248,
0.102218524293,
3.4886504859479994
],
[
3.518453513397,
0.16689284153399997,
7.061826840018
],
[
3.307036038582,
3.3142117933799997,
0.306347159349
],
[
3.529042377927,
3.504317893272,
3.3554878041449996
],
[
3.3919011615869996,
3.3224053128269997,
7.102383219212999
],
[
3.245528100249,
6.910652808062999,
10.269646245998999
],
[
3.540936859734,
7.127251630181999,
3.5412041514599997
],
[
3.1271589874349996,
7.107646810124999,
6.756692773886999
],
[
7.112622548409,
10.248838613174998,
9.976406661675
],
[
6.809123073986999,
10.178736217806,
3.172392971835
],
[
7.114442188236,
10.199461607021998,
6.568293228861
],
[
6.801392174835,
3.7130521703759998,
10.251203116905
],
[
6.4932870583649995,
3.612869175381,
3.230899018476
],
[
6.829725097790999,
3.8704664360879995,
7.156992974924999
],
[
7.04344539363,
6.79599493806,
9.832243897302
],
[
6.736203835044,
6.9661158412079995,
3.578481066786
],
[
7.232544009324,
6.597602794662,
6.986954315385
],
[
1.547279838657,
1.616405591181,
1.8086603053319998
],
[
1.9291574715029998,
1.607574683772,
4.899035839089
],
[
1.584875447964,
1.8704149744889997,
8.792448241809
],
[
1.8626018317289998,
5.112972024398999,
1.935407985711
],
[
1.9691792672459998,
5.119345904018999,
4.8676599026369995
],
[
1.6916482120499998,
5.390050739751,
8.590951402208999
],
[
1.8614092994129998,
8.72532717723,
1.9508697840149998
],
[
1.4561744818949998,
8.222798171448,
5.197600697030999
],
[
1.6482338674769998,
8.745312373974,
8.683999764209998
],
[
5.592184967312999,
1.9937084233319997,
1.298472363555
],
[
5.1248767866569995,
1.7493009812579998,
5.377950648924
],
[
5.299983708539999,
1.769615152434,
8.908607057658
],
[
4.980385047852,
5.5741838976119995,
1.6241981730389998
],
[
5.243759922021,
5.121556200984,
5.120558997237
],
[
4.754225406303,
5.288130348537,
8.445318533343
],
[
5.141788128552,
8.598610338204,
1.3728411460889998
],
[
5.085626024739,
8.794165077126,
5.427666909959999
],
[
5.380983381968999,
8.717812167548999,
8.461366317353999
],
[
8.646990140609999,
1.558444408443,
1.6644050168999998
],
[
8.265924663393,
1.676268657354,
4.875524447651999
],
[
8.369335720001999,
1.73307842958,
8.324728843113
],
[
8.521404151194,
4.842729808962,
2.089244654475
],
[
8.50347504465,
5.064715587405,
5.060654809259999
],
[
9.131960136083999,
4.457254018266,
8.546837986967999
],
[
8.667098702766,
8.45310083475,
1.3620363920879999
],
[
8.369654413983,
8.725820638878,
5.147401254797999
],
[
8.718881334453,
8.462404642905,
8.584505559432
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_26100_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1186232630454491159394112
|
11862326304544911593941127772574628201511174004605524808884177880276163260506973107947719425925081987893134872603548250547911463921327378406022809800251887
| 2025-04-16T16:49:41
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -98.135601
|
[
[
-0.05274964,
-0.08283382,
-0.25191843
],
[
-0.0460121,
0.03176838,
-0.050442
],
[
0.05896187,
-0.25961268,
-0.07625421
],
[
0.04462833,
0.03385344,
0.23460388
],
[
-0.20911115,
0.16996203,
-0.26331419
],
[
-0.22673183,
-0.21117621,
0.0367787
],
[
-0.10596802,
0.12102399,
0.02541356
],
[
0.06382666,
-0.01146307,
-0.05631448
],
[
-0.11545217,
0.21694733,
0.09548595
],
[
0.04064449,
0.1670905,
0.18787334
],
[
-0.16832468,
-0.45843653,
0.14467003
],
[
0.09118755,
-0.2706682,
-0.35977616
],
[
-0.02964561,
0.08538626,
-0.08392563
],
[
0.07836355,
-0.10765329,
-0.05364883
],
[
-0.14006029,
0.20970085,
-0.05492821
],
[
0.1069468,
-0.1222797,
-0.1600295
],
[
0.07531107,
-0.15019331,
0.28030855
],
[
0.34329124,
-0.23565929,
0.1376872
],
[
-0.0192383,
0.01766746,
0.01564722
],
[
0.03180084,
-0.27625574,
0.02454555
],
[
0.3287621,
-0.10503251,
-0.21631621
],
[
0.3315689,
-0.20106479,
0.0226018
],
[
0.11768269,
-0.37427693,
-0.33053605
],
[
-0.19001756,
-0.11309434,
-0.02445924
],
[
0.06787826,
-0.04452043,
-0.07346977
],
[
0.09634153,
0.1603496,
-0.06263697
],
[
-0.19629373,
0.50487953,
-0.25828691
],
[
0.24554794,
-0.18899869,
0.35505291
],
[
-0.2621755,
0.20383441,
0.21205997
],
[
-0.05201137,
0.06570647,
0.00932039
],
[
0.10937469,
0.24066706,
-0.53650647
],
[
0.08378468,
-0.05805642,
0.42100256
],
[
-0.2151445,
-0.14195501,
-0.03897239
],
[
0.07716622,
0.11810577,
0.09515822
],
[
0.21005264,
0.0049038,
-0.18222603
],
[
-0.07456278,
0.06393719,
-0.09793119
],
[
0.23138693,
0.08154948,
0.21742507
],
[
0.01148662,
-0.25863167,
-0.11396257
],
[
-0.220792,
0.21268544,
0.02442316
],
[
0.05429262,
0.13310975,
0.44950968
],
[
-0.17207183,
-0.20916878,
0.22135255
],
[
-0.0138818,
0.06905375,
-0.11357611
],
[
-0.30787712,
0.00434342,
-0.28212252
],
[
-0.20833612,
0.05485371,
0.12041603
],
[
0.26487418,
0.26872607,
-0.11177166
],
[
-0.0497494,
0.40090875,
-0.06089291
],
[
-0.29899212,
0.10321865,
-0.02530565
],
[
-0.01823812,
-0.00398233,
0.09843815
],
[
-0.12991136,
-0.39435152,
0.12826571
],
[
0.20889136,
0.11955654,
0.09677058
],
[
-0.03006567,
0.19692777,
0.12848593
],
[
0.10144713,
0.24523609,
0.13095993
],
[
0.07791389,
-0.02658822,
0.02526768
]
] |
[
[
0.0020452262487539105,
-0.0006381811884693805,
-0.001414261905075478
],
[
0,
0.0014188568354373532,
-0.000007876310162171105
],
[
0,
0,
0.0019262876326699675
]
] | true
| null | null | null | null | null | 0.600122
| 0.29158
| null |
CO_1132564295462530828080161
|
11325642954625308280801615714505817272639532310857822731322855764100824038638255820210308223451281136077392416507414675702749550039019828069785698410881493
|
4661456973184007710314547734403653856905757014176992558904505044816291468733573579446756041912905008182286227832319634487972265365696948505746787185374493
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.155502398546,
10.000370392955999,
0.208312778613
],
[
9.992793700568999,
10.132042409363999,
3.613331795676
],
[
10.136504125098,
0.159943256658,
6.726406565240999
],
[
10.200859748357999,
3.1154701146479997,
10.192512022146
],
[
10.190754065024999,
3.2938256590469996,
3.577627789353
],
[
10.187001700409999,
3.2646908609129994,
6.8391008691029995
],
[
0.111686819664,
6.635393732537999,
0.10449050396399999
],
[
0.306172391682,
6.553643586185999,
3.325962348873
],
[
1.144337561712,
8.005335791444999,
7.963874732561999
],
[
2.971718568315,
9.939602647094999,
9.937053095247
],
[
3.706369877226,
0.40197591455099996,
3.481022391306
],
[
3.232564451538,
0.28494326036699996,
6.9022228382429995
],
[
3.289908807216,
2.9200387411379998,
0.022226335062
],
[
3.119037431145,
3.470824183914,
3.4697138952059996
],
[
3.479891541696,
3.2514804813779996,
7.003567524201
],
[
2.9649951533609995,
7.098785061363,
0.078090305796
],
[
3.298503264252,
6.885404020407,
3.010856245272
],
[
4.80169024857,
8.856330964323,
8.349340242807
],
[
6.98104305606,
9.947559716169,
10.200386847611998
],
[
6.775300390197,
10.20663736182,
3.546457461921
],
[
6.607543990779,
3.5911363019669995,
0.06116868345
],
[
6.3329942663729994,
3.6936632397899998,
3.49298883627
],
[
6.454632562605,
3.9248808632309995,
7.164950043999
],
[
6.902366764557,
6.916358458368,
10.216383229367999
],
[
6.500812348496999,
6.791779953149999,
3.417890141715
],
[
6.427389367455,
6.670820166684,
6.844734556250999
],
[
1.6910416654409999,
1.198248246756,
1.9649128800809998
],
[
1.4858335830299998,
1.766962796076,
4.924500516216
],
[
1.594950289944,
1.4898018371159998,
8.428797848586
],
[
1.723096111659,
4.758193660389,
1.5212805780779999
],
[
1.363557898836,
5.1856856543220005,
5.803499637618
],
[
1.5879595832639999,
4.958230675946999,
8.45741862417
],
[
1.8027901678109999,
8.818313856524998,
2.0359405160399997
],
[
1.761637522458,
8.546899669674,
4.994633752937999
],
[
3.2840797914989994,
6.914312648618999,
6.9800869741169995
],
[
5.220834516290999,
1.5768258548309997,
1.641191758542
],
[
5.082058708242,
1.7808311244749997,
5.181121134078
],
[
5.293178049977999,
1.7077988005709999,
8.710718656359
],
[
4.934811808568999,
5.019584407515,
1.5175693352669999
],
[
4.504009509414,
5.2512749317019995,
4.875575849906999
],
[
4.809236099604,
5.512480630709999,
8.761606888809
],
[
5.036423786253,
8.668034223807,
1.6783658693579997
],
[
5.198700705288,
8.635085378352,
5.367032809962
],
[
7.051844522096999,
10.127508730472998,
6.783689238212999
],
[
8.144111599494,
1.4924336325719998,
1.8565569265409998
],
[
8.292674396894999,
1.6551423305489998,
5.212055011136999
],
[
8.62241986272,
1.5254544411839999,
8.645550877469999
],
[
8.504739540123,
5.006538515196,
1.696017403725
],
[
8.634139576859999,
5.47917196947,
5.123910424262999
],
[
8.566658696495999,
5.1103402289429996,
8.470834612725
],
[
8.618338523673,
8.108592641288999,
1.8475923732689998
],
[
8.542962256941,
8.157414503087999,
5.075068001561999
],
[
8.514752699396999,
8.248283409476999,
8.272072373091
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_12_of_20_of_Vacancy_AIMD_NVT_simulation_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1185114226927979379168451
|
1185114226927979379168451330405814921314383820045506921968691536276478671911099714465097390399731708419821872563707753677001077863544755182292896494823767
| 2025-04-16T15:42:34
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.456811
|
[
[
0.10771426,
-0.18594204,
-0.20711496
],
[
-0.41332158,
0.39963079,
0.08627251
],
[
0.1290812,
-0.05657524,
0.51147649
],
[
0.33896221,
-0.59178353,
-0.29696121
],
[
0.06861411,
-0.2899165,
-0.20737624
],
[
0.11477913,
0.2013166,
-0.12759416
],
[
0.20518772,
0.2820158,
0.02827453
],
[
0.03057167,
0.02957809,
0.27116285
],
[
0.08085511,
0.11875221,
0.35279555
],
[
0.05494377,
0.20698175,
-0.03442822
],
[
0.6008264,
-0.19808443,
0.08290532
],
[
-0.23895467,
0.02251978,
0.00273499
],
[
-0.04687723,
0.0064107,
-0.01558609
],
[
0.1884118,
-0.45864131,
0.31297964
],
[
-0.04505777,
0.01541725,
-0.09286633
],
[
-0.09078358,
-0.16439248,
0.09262728
],
[
-0.28109988,
0.35849216,
0.13158198
],
[
-0.06112,
-0.08805431,
-0.34477821
],
[
0.26282033,
-0.30890152,
-0.17642566
],
[
0.08958363,
-0.04239385,
-0.09083687
],
[
-0.24797328,
0.02217829,
0.11818541
],
[
0.28774937,
-0.03284056,
-0.11199634
],
[
-0.11126984,
0.31896779,
-0.2955834
],
[
-0.14786084,
-0.15797533,
0.22763878
],
[
-0.24396317,
-0.05934375,
0.13650379
],
[
-0.18268177,
0.09845832,
-0.16263133
],
[
0.13954355,
-0.08039215,
-0.08669455
],
[
-0.14837451,
0.48133782,
-0.16935978
],
[
0.27608154,
0.32104607,
-0.09317985
],
[
0.25757356,
-0.12617034,
-0.08583472
],
[
0.00534476,
0.36885012,
-0.07700192
],
[
0.23250288,
0.05227035,
-0.17765663
],
[
0.16121406,
-0.14177974,
-0.12418684
],
[
0.06857038,
-0.16684496,
-0.20121638
],
[
-0.00158761,
-0.62801632,
0.15164429
],
[
-0.19970997,
-0.10482275,
0.022849
],
[
-0.15121866,
0.032874,
0.15733053
],
[
-0.19670615,
0.07201083,
-0.05627124
],
[
0.02827067,
0.1956057,
-0.15082141
],
[
0.27337124,
-0.09638149,
-0.29969734
],
[
-0.16804187,
0.14026239,
-0.09201806
],
[
-0.01955178,
-0.18952697,
-0.03263408
],
[
0.25933665,
0.02787082,
0.34030402
],
[
-0.21663468,
0.15769206,
0.0301316
],
[
0.30991331,
-0.1943961,
0.20002352
],
[
0.30915134,
-0.03457964,
0.05630443
],
[
-0.08419744,
-0.19549747,
-0.38213629
],
[
-0.28117186,
0.1079635,
-0.05096657
],
[
-0.53964304,
0.40355894,
0.53327929
],
[
-0.09224429,
-0.03700946,
0.40881422
],
[
-0.26598068,
0.2622065,
-0.01634183
],
[
-0.17277051,
-0.0162065,
0.07073616
],
[
-0.31686423,
-0.14722173,
-0.45792298
],
[
0.08468624,
0.08942185,
0.39156334
]
] |
[
[
0.014910445515096609,
0.0003041584764585276,
-0.0001048165900187376
],
[
0,
0.013890112788493888,
-0.00033048031229891234
],
[
0,
0,
0.013729558579513135
]
] | true
| null | null | null | null | null | 0.859338
| 0.355385
| null |
CO_7299790861340057377549882
|
7299790861340057377549882360032295943803965341603412379137735507843361459038590558135953344023278989702678784016514312918132654081105385963664032044313917
|
10197066529601193075918979058892917615877063911720751590455285759344291708400959564361049560168149542654140755915384505053542121357165393055738775222040008
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.837218390274,
0.224796483568,
0.351140286082
],
[
0.001062046262,
9.544510499933999,
3.207260603248
],
[
0.33338326960799997,
9.863203783862,
6.411751945682
],
[
9.848077068878,
3.364393821694,
0.13166395949
],
[
9.83271213791,
3.446727221164,
3.4922066227759996
],
[
0.20267217405399998,
3.2507647973259997,
6.762644090114
],
[
9.61742444237,
6.526423164979999,
9.773177993242
],
[
9.9231845835,
6.447027762645999,
2.746362302538
],
[
9.920891754654,
6.638206015472,
6.472308433948
],
[
3.2084119805039997,
0.059345557013999996,
0.147981754394
],
[
3.152451075596,
0.032188934838,
3.120956937378
],
[
3.479055115326,
9.812701995254,
6.313646662938
],
[
3.370021674316,
3.28013484302,
0.067028022498
],
[
3.07258916696,
3.622897866998,
3.360522811954
],
[
3.200411893708,
3.423977594692,
6.770296778600001
],
[
3.4106374995879998,
6.573629632476,
0.04640248855
],
[
3.4218237251700003,
6.341269791416,
3.1298304827820003
],
[
3.197334937248,
6.78245571945,
6.838505955352
],
[
6.197079641434001,
0.41048584309599995,
0.116795311822
],
[
6.528735845158,
9.855213622731998,
3.463283232052
],
[
6.6794769347,
0.052189151828,
6.376823527028
],
[
6.203025115367999,
3.3682549057679996,
9.756264658377999
],
[
6.898576085984,
2.923783582288,
3.859168420462
],
[
6.692975840459999,
3.305951500286,
6.66126333759
],
[
6.813572682359999,
6.617511001862001,
9.645891252458
],
[
7.135898760043999,
6.65049398998,
3.205761827682
],
[
6.671764692218,
6.708043001448,
6.726554368537999
],
[
1.5584585956580002,
1.5177435137259998,
1.929886943044
],
[
1.560324620866,
1.533247404018,
4.895894308496
],
[
1.4995299166159999,
1.684306114872,
8.455853527388
],
[
1.622270702372,
4.637876620826,
1.547570140056
],
[
1.4903387499,
5.096839416666,
5.099023063185999
],
[
1.5072421590979999,
5.151053404358,
8.499069877152
],
[
1.625069740184,
8.200525695204,
1.540771058846
],
[
1.819404354798,
8.401421175044,
4.64461614804
],
[
1.6843656688679998,
8.487794320576,
8.394790830156
],
[
4.906524696782,
1.88647207996,
1.903861846792
],
[
4.843099691042,
1.724207292192,
4.964232518905999
],
[
4.732388812478,
1.5293863199439999,
8.133666409028
],
[
5.276642856255999,
4.8744052416059995,
2.123715348692
],
[
5.138765429849999,
4.872539216398,
5.133723191522
],
[
4.904301347598,
5.191043912672,
8.217051929094
],
[
4.916996274412,
8.205170906892,
1.4113900025359998
],
[
5.157574566919999,
7.8388741288279995,
4.785024619276
],
[
4.813838827674,
8.523129691535999,
8.181597450142
],
[
7.885187286384,
1.7455772510899998,
1.716653860366
],
[
8.580132791374,
1.6868470853679998,
5.4976874380759995
],
[
8.437897997594,
1.492750686738,
8.414493277166
],
[
8.272873874678,
4.5549476813959995,
1.257462774208
],
[
8.340060707832,
5.0634693275739995,
4.818096938388
],
[
8.45741185695,
4.65990167368,
8.084812280976
],
[
8.121616650503999,
8.462583128936,
1.3237960000859998
],
[
8.576033491316,
8.350552136793999,
5.1624083662619995
],
[
8.302551616018,
8.530772454355999,
8.011878487208
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_73600_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6437521322670177745230174
|
6437521322670177745230174070520405100935500724050676383190023565666832802460785991503461680884916547294649637203276061177832088122993776877626697648423200
| 2025-04-16T21:43:16
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.370832
|
[
[
0.49822318,
-0.01789519,
-0.0696346
],
[
-0.07184518,
0.11701638,
-0.33266374
],
[
-0.17078849,
-0.09095071,
-0.12378707
],
[
0.2940615,
-0.51577372,
-0.34274443
],
[
-0.23397997,
-0.33720239,
0.72922055
],
[
0.44107281,
-0.5364022,
-0.4559678
],
[
0.13427716,
0.06590625,
0.07416811
],
[
-0.55687197,
-0.2482793,
-0.00068773
],
[
0.49831618,
-0.17176091,
-0.25976146
],
[
-0.58580164,
0.68335737,
-0.16739913
],
[
-0.2951986,
-0.00010742,
-0.03275768
],
[
-0.69933495,
-0.03307484,
-0.69020519
],
[
-0.18206576,
0.44792238,
0.35617134
],
[
0.00398903,
0.17391768,
-0.25693
],
[
0.21086185,
-0.51388268,
-0.18785841
],
[
-0.01758824,
0.168317,
-0.55709831
],
[
0.20131844,
-0.19220669,
0.3226129
],
[
0.60695806,
0.2198908,
-0.12851155
],
[
0.3883499,
0.36183636,
-0.35501062
],
[
-0.31211576,
-0.08254923,
0.38749302
],
[
0.71071675,
-0.17656001,
0.14733916
],
[
-0.34696676,
-0.03794457,
-0.1220062
],
[
-0.41626826,
0.28933724,
0.34096044
],
[
-0.07395607,
0.3211332,
0.02836055
],
[
-0.01854566,
-0.47827148,
0.46083302
],
[
0.11471424,
-0.07421418,
-0.25090426
],
[
-0.02384654,
-0.42825785,
-0.12565688
],
[
0.05794648,
-0.40948124,
-0.22777591
],
[
-0.47269693,
0.4766133,
-0.25857418
],
[
0.52275159,
-0.15976489,
-0.07315466
],
[
-0.33809886,
0.3799445,
0.32965893
],
[
0.13818951,
0.17377372,
0.20969855
],
[
-0.3741458,
0.15365474,
0.07493874
],
[
0.07882104,
-0.53286258,
-0.14481862
],
[
0.50381982,
-0.045206,
0.22879031
],
[
0.127161,
0.814929,
0.4983737
],
[
-0.44528001,
-0.12885051,
0.29416716
],
[
-0.46502963,
0.27511541,
0.10769761
],
[
0.42248477,
0.15964075,
-0.3733988
],
[
-0.26846236,
-0.43899757,
0.35563502
],
[
-0.36800029,
-0.01927882,
0.07701484
],
[
-0.12189217,
0.650168,
0.03735027
],
[
-0.14974352,
-0.44853028,
-0.12831775
],
[
-0.43360408,
0.09361707,
0.10824888
],
[
-0.09141777,
0.16860782,
0.39327111
],
[
0.09648463,
-0.46546537,
-0.01994466
],
[
0.08258904,
0.20324645,
0.10329031
],
[
0.08873893,
0.02887038,
0.04962431
],
[
0.40251436,
0.19819906,
-0.25935836
],
[
0.81267376,
0.44283176,
-0.69480411
],
[
-0.45417894,
-0.80170098,
0.02464293
],
[
0.13638818,
0.35436514,
-0.37571575
],
[
0.67170832,
0.05055313,
0.9454832
],
[
-0.2574063,
-0.08729325,
0.33040291
]
] |
[
[
0.009983041877126859,
-0.0039352037335633056,
-0.002480644872982533
],
[
0,
0.004178037572822383,
-0.001751139514568056
],
[
0,
0,
0.007468227650223368
]
] | true
| null | null | null | null | null | 1.160899
| 0.559063
| null |
CO_1151441799586287958385195
|
11514417995862879583851954872794590418319524322410134442646520636839135255600502210185292302276705642448098838296092566914521329774072608618278747277488722
|
6918725682792250700899569017294030692401972306721726946318628746144593794409444305653962759180017596427301078295538589968712156740246554919419248146691931
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
1.084834311324,
1.1122831154939998,
0.04565548289099999
],
[
0.078450121581,
9.106238447682,
1.267332877476
],
[
7.931943651756,
4.4099845045679995,
0.9595978572419999
],
[
8.503331118336,
7.848723400910999,
9.389680762203
],
[
6.96490274799,
5.392723657011,
8.465838313538999
],
[
0.7731721588079999,
9.263950846473,
6.202823195811
],
[
2.29654994889,
6.189222159137999,
6.182169769752
],
[
4.571264219855999,
6.027469543104,
3.5989391642759996
],
[
5.798750069255999,
2.9637100969859995,
2.496946780233
],
[
3.5760754412519997,
0.7323690487889999,
5.212126974293999
],
[
5.543805164907,
6.426392163708,
6.009489034305
],
[
8.963381300586,
1.8090406820189997,
1.853020451397
],
[
7.744613273633999,
3.5076693202979996,
6.254071244046
],
[
5.188348291131,
0.8889094761659999,
8.050785665315999
],
[
8.358130028411999,
2.1542787875009997,
4.267600258218
],
[
9.450983091516,
4.43210803512,
4.128649682502
],
[
0.50343368547,
8.168908047306,
8.315281108644
],
[
7.856968322613,
6.678540785385,
6.878300228766
],
[
9.705722386845,
1.905060094359,
8.79996325149
],
[
0.21339132140699998,
4.284419076054,
6.493430984679
],
[
1.8587877844079999,
3.982071012144,
8.810922212256
],
[
4.917694857653999,
3.89187033507,
7.446459633731999
],
[
7.093459787745,
7.157650923789,
0.945863174706
],
[
2.013559974213,
8.377477837194,
3.6507012350609997
],
[
6.2301177932159995,
1.369479438612,
5.257350678242999
],
[
5.352156997365,
9.887470480073999,
0.5322909114269999
],
[
0.361594303023,
4.066052016363,
1.382484209127
],
[
3.9494305802189995,
6.962877499143,
8.623365664211999
],
[
0.37213176529799996,
1.1864874108119998,
5.582747513295
],
[
9.640585449308999,
6.956472778169999,
5.304476265627
],
[
4.776708752639999,
3.3692019257789996,
4.633985251407
],
[
2.211551180022,
1.0026009837749998,
7.603647729522
],
[
7.260033935298,
8.881672276038,
5.647442391437999
],
[
1.888457165994,
6.999722635526999,
0.568426696692
],
[
7.0471155146369995,
5.862591669966,
3.4318304332709997
],
[
7.947261523746,
10.032856618116,
9.922578220238998
],
[
9.865316108168999,
6.629626399527,
1.5900053930129998
],
[
9.960811217507999,
5.2704890946209995,
9.036865964334
],
[
1.8414549440219998,
3.11713554771,
4.902705960095999
],
[
3.9877561015469998,
8.882597516628,
6.383491841685
],
[
8.793496847811,
0.019543137351,
7.1970867338249995
],
[
2.9832429538859997,
9.080383113417,
9.567943782542999
],
[
4.991765507109,
2.801957480952,
10.153600515111
],
[
7.426176303908999,
2.550487369041,
8.88529099479
],
[
5.026462029234,
5.3346391088609995,
0.157383424359
],
[
6.0478865187899995,
8.767096649643,
8.299634262222
],
[
2.9556296624999994,
3.6514311470819996,
1.7219241402449998
],
[
1.5897997839929998,
5.6844520150380005,
3.4321491272519995
],
[
8.820154057254,
8.708189665413,
3.6245580481679998
],
[
6.658175211953999,
9.869613336687,
2.8517559855959997
],
[
4.933187497311,
9.449533547924998,
4.024046093577
],
[
4.116333702204,
7.694938134401999,
1.876336514265
],
[
0.750442081647,
0.9751521796049999,
2.601488686452
],
[
3.655049865834,
0.936466842492,
1.909295640171
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_44600_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6440022059232262041196345
|
6440022059232262041196345977236621365322920473190184938988788988525192984039752807803703417593070740654307594933829070126191197833470642730777998037763516
| 2025-04-16T21:44:51
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.067692
|
[
[
0.09523872,
-0.41659219,
0.27561511
],
[
-0.34611599,
-0.33730293,
-0.05523227
],
[
0.32852611,
-0.11295233,
0.15618493
],
[
0.08374128,
-0.0622504,
0.28350419
],
[
-0.07450782,
-0.24447942,
-0.1343823
],
[
0.2933771,
-0.01587363,
-0.28253857
],
[
0.21262292,
0.0505004,
-0.23619375
],
[
0.24180542,
-0.53938443,
0.07345333
],
[
-0.64525323,
-0.32057955,
-0.3192606
],
[
0.29538494,
0.25406342,
-0.09513196
],
[
-0.08583908,
-0.13503596,
-0.21399259
],
[
-0.26006209,
-0.2802705,
-0.14338971
],
[
0.164046,
0.01012114,
-0.20896436
],
[
-0.24805982,
-0.01459267,
-0.05922274
],
[
0.21193993,
-0.2269188,
0.09857839
],
[
0.09368938,
0.46495139,
-0.20259609
],
[
-0.24169255,
0.05812278,
0.05243688
],
[
0.34477807,
0.1138467,
-0.06728524
],
[
0.03345888,
0.42957646,
-0.23895436
],
[
0.10770285,
-0.18635816,
-0.21662396
],
[
-0.02545919,
0.02202681,
-0.02107888
],
[
-0.14561463,
0.11837888,
-0.03434117
],
[
-0.23162922,
0.21981829,
-0.08925874
],
[
-0.08308898,
-0.01988057,
0.07056797
],
[
0.30634494,
-0.28021871,
-0.08850637
],
[
-0.13289222,
0.28510929,
-0.27163914
],
[
0.38543366,
-0.18862322,
-0.16845645
],
[
0.24813568,
0.01684952,
-0.02913875
],
[
0.12638031,
0.25392481,
0.41129356
],
[
0.2777789,
0.04982461,
0.06844797
],
[
-0.35312828,
0.06245977,
0.48762775
],
[
-0.27292184,
-0.16998824,
-0.33915952
],
[
-0.11075067,
0.00620039,
-0.11218
],
[
-0.0733782,
-0.33582583,
0.22741728
],
[
0.12688569,
0.49772647,
-0.04345696
],
[
0.24356256,
0.33000578,
0.25108195
],
[
0.07159654,
-0.51103707,
0.05934897
],
[
-0.01268162,
0.42952522,
0.24236455
],
[
0.20414367,
-0.14328174,
-0.08094223
],
[
0.21284555,
-0.19537715,
0.10059817
],
[
-0.15689116,
-0.04898009,
0.31142681
],
[
-0.09839544,
0.32956433,
0.41045832
],
[
-0.00978535,
-0.05699141,
0.22726736
],
[
-0.23747457,
-0.20455259,
-0.29049669
],
[
-0.27350959,
0.50648776,
0.13724183
],
[
-0.04361796,
-0.10600194,
-0.22906447
],
[
0.18761882,
-0.35004325,
-0.23634884
],
[
-0.17664888,
0.3778523,
0.01150713
],
[
0.03008072,
-0.21696844,
0.04882819
],
[
0.17075028,
0.3783316,
0.13498859
],
[
-0.4719047,
0.50152973,
-0.04069957
],
[
0.02985532,
-0.03356443,
0.11622832
],
[
-0.37193324,
-0.14614156,
0.1951302
],
[
0.05551207,
0.13326936,
0.0969385
]
] |
[
[
0.01595800359840078,
-0.0004053728044512981,
0.0006377170760922889
],
[
0,
0.012859969539258427,
0.0002731442740573038
],
[
0,
0,
0.01417650992726307
]
] | true
| null | null | null | null | null | 0.788067
| 0.380476
| null |
CO_9098098706026518786363019
|
9098098706026518786363019593709588416941685946061469843432389657546454423641527103727079758627203517989217793510810017821892826009057267964244001680744460
|
4415188570095558242455135010420547215207306077869159834306221325563633853373952072826227718628806008181163298230680340276996491300081149306079355129409539
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.742795529616,
0.30556162781,
9.703886918896
],
[
0.12650261317,
0.23844427431799997,
3.223886093798
],
[
9.708283988934,
0.008268079777999999,
6.4870678992899995
],
[
9.884583668426,
3.1908038490199995,
9.828622763518
],
[
0.39524994578600003,
3.7169038496839995,
3.556485235792
],
[
9.770815684734,
3.00876713458,
6.911955883751999
],
[
9.587429079718,
6.795895071214,
0.12329662305200001
],
[
9.901209158976,
7.290143609684,
3.0938300921999997
],
[
0.2406974005,
6.869781728918,
6.941008308134
],
[
3.323519929106,
9.712522248316,
0.023255835438
],
[
3.5684655146539996,
9.910995865652,
3.2277670292039997
],
[
3.6291708879099995,
0.032824177462,
6.829215531976
],
[
2.96350609762,
3.1908038490199995,
0.06814962275599999
],
[
3.284244068744,
3.482251179778,
3.3187754607580002
],
[
2.753717221044,
3.354090980386,
6.2759986117999995
],
[
3.4114613298659995,
6.213159220354,
9.85911440947
],
[
3.3635799170819998,
6.593868065450001,
3.158257590206
],
[
3.3137431480959996,
6.457668076598,
6.761691226178
],
[
6.214796955243999,
9.754190194184,
0.123008778738
],
[
6.597123683898,
0.26521379552,
3.530668578526
],
[
6.5021350602779995,
0.022749626472,
6.627248080207999
],
[
6.89670013511,
3.183895585484,
9.85479674476
],
[
6.791944656146,
3.3266068112319997,
3.44495052695
],
[
6.634106715413999,
3.0896712381459994,
6.47719186162
],
[
6.564170472778,
6.508646297174,
0.06625382055
],
[
6.932293573386,
6.485995927362,
3.511373083822
],
[
6.526830117286,
6.35719055968,
6.689491931694
],
[
1.554547883254,
1.6970506700159997,
1.6659535584379999
],
[
1.7042170008679998,
1.276182580284,
4.728617059398
],
[
1.5491979492799999,
1.405037576296,
8.126897104815999
],
[
1.625496543822,
5.127599055599999,
1.3309524052719999
],
[
1.603431788304,
5.443642186706,
5.222905300531999
],
[
1.5988163536139999,
4.90506562388,
8.338671114592
],
[
1.595223262522,
8.614922250704,
1.3588137497339998
],
[
1.8299255607579998,
8.156783285142,
5.030962771424
],
[
1.658449754942,
8.165180398577998,
8.293459705962
],
[
4.966594827414,
2.15838570003,
1.644950849182
],
[
4.801183603524,
1.6070050280639998,
4.888122512018
],
[
4.65821431046,
1.8207443197079998,
8.456905647984
],
[
4.984540431542,
4.930753247488,
1.540890166838
],
[
5.027528490988,
4.985235228161999,
4.68779279514
],
[
4.880181979218,
4.402936106606,
7.833673079844
],
[
5.066913533676,
8.046499210216,
1.7252296357899999
],
[
5.194239977123999,
8.229498714258,
5.164760749104
],
[
5.088978289193999,
7.772223281638,
8.287196610715998
],
[
8.442652391608,
1.9369937198999998,
1.964219821738
],
[
8.382215011333999,
1.893777370136,
5.03350374192
],
[
8.003719589756,
1.252351056218,
8.274144359926
],
[
8.40197701234,
5.062149213995999,
1.755314329436
],
[
8.429778802806,
4.840469389552,
5.138427957206
],
[
8.578941711453998,
4.722095896836,
8.260695082496
],
[
8.107472576453999,
8.682158712188,
1.535490604534
],
[
8.48857844819,
8.44237447296,
4.87638044914
],
[
8.02931788237,
8.160287045239999,
8.147999070732
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_83100_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6491761559355437761885754
|
6491761559355437761885754295728311232934593431822591254907448876881012853727731664107290351125135545729261520428888284813005541502506958748792814382774137
| 2025-04-16T18:28:12
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.508313
|
[
[
0.37783512,
0.11228356,
0.10763598
],
[
0.15887138,
-0.15193806,
0.34597936
],
[
-0.09650791,
-0.05282057,
0.0968996
],
[
-0.55352512,
0.19276587,
-0.09879578
],
[
0.00439292,
0.01171544,
0.00955591
],
[
0.03190226,
0.30860293,
-0.06344751
],
[
0.53916311,
0.31827897,
0.24198947
],
[
0.00362102,
0.27413746,
0.25986896
],
[
0.47908513,
-0.17888847,
-0.23394948
],
[
0.09895306,
-0.19701351,
-0.46919478
],
[
-0.17010773,
-0.2650124,
0.41873698
],
[
-0.27873106,
-0.08666258,
-0.51693063
],
[
0.50947398,
-0.05031693,
-0.27305553
],
[
0.23863057,
-0.38595207,
0.2439211
],
[
0.02712929,
0.11350307,
0.01526105
],
[
-0.40597047,
0.1750116,
0.40904891
],
[
-0.19024069,
0.23093455,
-0.09763973
],
[
-0.1146193,
0.05952737,
-0.10275476
],
[
-0.26369333,
-0.49612599,
0.11528626
],
[
0.10298915,
0.44010708,
-0.05315982
],
[
0.02535041,
0.20146417,
0.1187394
],
[
0.11963347,
-0.21403335,
-0.13002879
],
[
-0.08940163,
0.3069428,
0.24659965
],
[
0.0305076,
0.34907452,
-0.02588816
],
[
-0.06364415,
0.10421367,
-0.02339687
],
[
-0.32415635,
0.15404934,
-0.09585886
],
[
0.34074725,
0.3209457,
0.20096767
],
[
-0.49012016,
-0.43079298,
-0.23969649
],
[
-0.05426483,
0.10135765,
-0.2023274
],
[
-0.06303669,
-0.42841261,
0.47414052
],
[
-0.01741248,
-0.21732594,
-0.02307056
],
[
0.27714127,
0.08383709,
-0.00822013
],
[
0.00550057,
-0.04925038,
-0.04184428
],
[
0.14549167,
-0.18744276,
0.3509713
],
[
0.06476868,
-0.06216164,
0.0513877
],
[
0.13483448,
-0.20949402,
0.11292486
],
[
-0.06432899,
-0.19045339,
-0.20787996
],
[
0.19924161,
-0.1432947,
-0.10914849
],
[
0.02307879,
0.04772493,
-0.33881177
],
[
-0.8620717,
-0.49912323,
-0.07547429
],
[
-0.28367378,
0.00130386,
-0.01603946
],
[
-0.09022117,
-0.13103053,
-0.04571144
],
[
0.01632306,
0.06399384,
-0.09741604
],
[
0.1053998,
-0.54188658,
0.23814255
],
[
-0.25442759,
-0.13711825,
-0.71787016
],
[
-0.07986937,
0.31907953,
-0.57641037
],
[
0.10314856,
-0.06399372,
-0.03426824
],
[
0.18802722,
-0.03917388,
-0.20740211
],
[
-0.10233906,
0.03509062,
0.36646355
],
[
0.10990877,
0.43810202,
0.05540163
],
[
-0.01770986,
0.09596611,
0.08507174
],
[
0.40155985,
-0.33316834,
0.28417096
],
[
-0.49646089,
0.06085132,
-0.01310389
],
[
0.56382424,
0.82202179,
0.2896307
]
] |
[
[
-0.002908068929175577,
0.00018556022859174653,
0.00062989551644817
],
[
0,
0.00005957223364821178,
0.0005595161159900006
],
[
0,
0,
-0.0007502721200611344
]
] | true
| null | null | null | null | null | 1.038029
| 0.401747
| null |
CO_8171741679553924848225092
|
8171741679553924848225092420489295943933455340655482599673766823546211240657086862362043647614552295933802826309906903586903667189805884499357063302695844
|
8325176004484285732152832439471454944465680587349275407601866432053957917697396885164894838329465818909079143517792157358397360893612903337030395793784126
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
6.96192677532,
3.0643773548849995,
4.56936138846
],
[
8.5170115008,
8.886319714799999,
6.064242507675
],
[
7.6085981928,
9.593014329359999,
3.04142293917
],
[
9.44535471759,
4.28422997772,
3.592594223955
],
[
9.603138468329998,
6.14794175721,
0.8387965871999999
],
[
8.232813972899999,
0.6694241994,
5.2303169684699995
],
[
1.107871580475,
5.190425313975,
4.2763344228
],
[
4.701325401135,
5.41002574134,
4.327549406729999
],
[
10.046478122009999,
3.2963092806599996,
6.06011432103
],
[
7.735701769784999,
5.0639796999,
6.460633324034999
],
[
5.7850009262099995,
2.157683240295,
6.660622211759999
],
[
3.7120144921199993,
8.00874576513,
5.13671643837
],
[
3.8185938712349996,
0.09839729196,
8.790278354549999
],
[
7.762434166079999,
4.112034716789999,
9.865209340304999
],
[
4.102674663779999,
7.87532786667,
10.006406058329999
],
[
5.639835206114999,
5.487442506314999,
10.583237896604999
],
[
3.643151244975,
3.37984934562,
5.63231108187
],
[
3.01680239157,
4.1122681875,
10.321814375235
],
[
1.5801191529749998,
9.94555510146,
9.697832065844999
],
[
3.0925211877449996,
5.30755332426,
2.014926513435
],
[
5.5137291858,
9.862980756254998,
6.009281380079999
],
[
1.42639991505,
7.012780940879999,
10.399963389255
],
[
0.9904888748699999,
9.417221497035,
4.6426393544849995
],
[
2.607666196905,
10.22582607651,
2.4971496526349997
],
[
5.19385308849,
0.6666013262699999,
3.7039491403199998
],
[
9.974102201909998,
8.209222818885,
9.037300978034999
],
[
10.352547610515,
4.05292417794,
8.74846587285
],
[
5.427886250655,
4.732440679394999,
8.0008289856
],
[
5.34168249714,
2.4056079097049996,
10.370673427455
],
[
7.135820005049999,
6.116338312919999,
2.24819558964
],
[
1.817940908025,
7.75479330648,
2.31498943731
],
[
9.890275604714999,
9.50539913928,
1.254130367985
],
[
5.714503384095,
10.576276224525,
0.8334585977849999
],
[
9.521466169049999,
1.3742192113649998,
9.90749937573
],
[
10.448037130904998,
1.3158303092549999,
3.3044595308999996
],
[
6.99747799707,
10.443155470605,
8.547267182354998
],
[
2.66697836955,
5.965399498905,
7.953816474449999
],
[
10.204049626649999,
6.61849136091,
6.6960885350699995
],
[
0.26583824024999997,
3.6756779598,
1.3568468680799999
],
[
10.19505039201,
7.739065870469999,
3.6536574269249997
],
[
2.582472584835,
2.45772493956,
8.15508945108
],
[
7.989261573149999,
2.384616770415,
1.7664924533849997
],
[
0.04712924650499999,
0.28317874662,
7.3776744359999995
],
[
2.4039523901249997,
3.0104350085699996,
2.9495097655649998
],
[
5.30477290035,
3.4321467846599996,
2.8003219818750003
],
[
7.36368741801,
8.020132768395,
0.595085002875
],
[
2.6656518314249995,
0.7738174436849999,
5.6506279203
],
[
6.613726435965,
7.319444718464999,
4.964637912794999
],
[
2.1201262928999998,
8.67670546644,
7.10776107063
],
[
1.8519851824649998,
1.3577913632249998,
0.504477142785
],
[
5.30661944142,
7.50497964678,
7.490897118044999
],
[
4.560903381375,
8.317001388465,
2.14256070567
],
[
8.38429401447,
2.2578740118,
7.691830500914999
],
[
7.456916517435,
6.28159312638,
8.60227075917
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_79500_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1196420931515510202417584
|
11964209315155102024175847759712543184216930712628483857970019311100000930654166483637014211402184426623938243815880003431802550787236879479630108326267178
| 2025-04-16T20:04:51
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.840776
|
[
[
-0.30945785,
0.40591764,
-0.30708704
],
[
-0.79017576,
0.09198068,
-0.39232471
],
[
0.17770645,
-0.07532376,
0.18545688
],
[
-0.10081875,
0.42550351,
-0.07362151
],
[
-0.2001192,
0.28526871,
-0.66606164
],
[
0.57137427,
-0.9228296,
-0.69770454
],
[
0.09597677,
-0.25268778,
0.5120291
],
[
0.23899533,
-0.27428206,
-0.02951213
],
[
0.05411538,
-0.31400124,
-0.23569875
],
[
-0.10947676,
-0.89687221,
-0.09180573
],
[
-0.12032822,
-0.12111378,
-0.53826815
],
[
-0.00453165,
-0.32380706,
-0.27785052
],
[
-0.32068009,
0.12764049,
0.27040619
],
[
-0.2858739,
-0.48886564,
-0.35621953
],
[
0.09858608,
-0.46725458,
-0.11794792
],
[
-0.32745274,
-0.10345129,
-0.00787555
],
[
0.26688824,
-0.07012704,
-0.28092102
],
[
0.19026462,
0.08011007,
-0.19387754
],
[
0.11964437,
0.09924087,
-0.1822205
],
[
0.28658771,
0.14058078,
0.01387447
],
[
0.1917697,
-0.16897319,
-0.03370905
],
[
0.29246171,
-0.02593957,
0.79877327
],
[
-0.19866524,
0.26589783,
-0.17776877
],
[
0.27335123,
-0.0851857,
-0.30683934
],
[
0.34532487,
0.57120265,
0.67327819
],
[
0.12060601,
0.23173075,
0.37347716
],
[
0.05936586,
-0.03360093,
0.0860689
],
[
0.03445736,
0.27103893,
0.2150225
],
[
0.43236182,
-0.14076049,
0.04513869
],
[
-0.12889677,
0.63579459,
-0.48464542
],
[
-0.35652483,
0.93243679,
0.08947694
],
[
-0.52670316,
-0.50280441,
0.32832649
],
[
-0.45415637,
-0.25359246,
-0.09085798
],
[
0.19594743,
0.0043227,
0.15909657
],
[
0.22664373,
0.85079663,
-0.18472899
],
[
0.09652067,
-0.03318925,
0.21072853
],
[
-0.09996044,
-0.23936433,
0.24954566
],
[
-0.02681732,
-0.2676791,
0.04032179
],
[
-0.12444073,
0.01698851,
0.04591743
],
[
-0.3778112,
0.00835828,
0.14140796
],
[
0.53183427,
-0.12563425,
0.30561152
],
[
-0.26010833,
0.04486553,
0.55428279
],
[
-0.39211188,
0.01572731,
0.07327119
],
[
0.21520337,
-0.10423328,
-0.576281
],
[
-0.65092442,
0.17253844,
0.32640016
],
[
0.2111136,
-0.45424688,
-0.1407197
],
[
-0.04122165,
-0.13596725,
0.0574009
],
[
0.66743218,
0.6168826,
0.17067059
],
[
0.52679189,
0.10464489,
-0.39955898
],
[
-0.47348137,
0.14301005,
0.24203234
],
[
0.38662552,
0.24972362,
-0.00166677
],
[
0.4426642,
0.03091109,
0.18466207
],
[
-0.35660823,
-0.23903247,
-0.12024031
],
[
-0.31326776,
0.29770567,
0.61333483
]
] |
[
[
0.020140965303742375,
0.002213063999292131,
-0.002366356306027556
],
[
0,
0.01873284894458997,
-0.00239992968320812
],
[
0,
0,
0.015414961178042925
]
] | true
| null | null | null | null | null | 1.2903
| 0.5285
| null |
CO_5905800246122608761522857
|
5905800246122608761522857967137963385297386715076438659482234142400852540575513818452158022584103085451802592033775593507689548543749195188918825739993531
|
4070759315599982601963875000011613822252217574861448209915901576036248490923612332118594480773174948908252774492421251960277996374964910747739820157621481
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
5.241555626946,
6.270063063532,
8.217300070743999
],
[
0.600433313338,
9.042728380969999,
7.518513333012
],
[
4.3370197587,
6.7057501726019995,
5.417756049778
],
[
2.0890449973539997,
5.636378769094,
5.1522841869419995
],
[
2.553298173172,
4.048460796748,
2.573963409784
],
[
1.793399109878,
7.274659570723999,
7.896403288964
],
[
9.88119901632,
7.233348948831999,
9.553473376331999
],
[
6.127441168778,
4.45419224583,
6.877930700704
],
[
9.766974451991999,
1.510745919196,
9.13334971155
],
[
4.104749248634,
6.122905139416,
2.424929534794
],
[
5.19415064613,
2.7375284597980003,
2.263280138318
],
[
7.0941315575159996,
5.573023243015999,
4.683147583452
],
[
6.938884215609999,
2.580951078648,
4.52669923596
],
[
5.0417420447,
4.360315296802,
0.12364402136199999
],
[
2.402130279992,
1.352997309458,
7.2859450529659995
],
[
7.836392712327999,
5.270637828326,
9.164397194798
],
[
8.953665379952,
6.052363431154,
6.891896112766
],
[
8.547864451208,
9.089785963476,
1.339686991352
],
[
0.981916360382,
2.098047576416,
2.169730736268
],
[
9.781078823378,
4.115865994554,
0.357691225642
],
[
2.277285253044,
8.785077942942,
5.003905405907999
],
[
1.75614808538,
9.670437424475999,
9.47990433994
],
[
8.444240498168,
2.823971084992,
2.277205847716
],
[
5.834911940425999,
9.34357531743,
9.803590233866
],
[
4.485180175081999,
3.956082623286,
4.258120639666
],
[
2.201343982478,
2.4914513483259997,
9.599568169235999
],
[
7.771260492036,
0.171932386452,
6.4369234346579995
],
[
3.4975962594139998,
7.638732999604,
9.833426785862
],
[
5.26824574282,
0.09672561517,
5.221515707292
],
[
0.507926106218,
0.718677772396,
5.872063708264
],
[
4.5512057053140005,
8.08217205382,
3.180917885684
],
[
1.942542167194,
3.023864072566,
4.810910756204
],
[
3.741499650032,
1.458100186732,
4.148461881698
],
[
2.3273999406779997,
5.21256275656,
9.588530828643998
],
[
3.675493971132,
3.2491469137679996,
7.0920570933219995
],
[
3.984777723692,
9.082292085646,
7.336020037936
],
[
1.00482479751,
4.2449790578819995,
7.3152853216619995
],
[
8.69915145238,
0.826966788456,
3.966851970896
],
[
9.133439042544,
6.25004299521,
2.218475681994
],
[
1.869916069072,
7.300605261647999,
2.0193767477
],
[
6.552686477216,
4.99434698955,
2.158951462992
],
[
4.560029622388,
1.600384608842,
9.284080875426
],
[
3.82877603117,
0.19583339018,
1.6330996039780001
],
[
5.878187844186,
1.759086082516,
7.445579539243999
],
[
7.5285481813379995,
2.145025753594,
9.5857119395
],
[
0.935821567478,
9.787282364628,
2.9041307636080003
],
[
6.506800123298,
0.6505877036359999,
2.28384611827
],
[
5.860847705684001,
6.849712032265999,
0.714479215678
],
[
6.7967189014919995,
8.124177472331999,
3.6395035062159997
],
[
6.759060924688,
7.54817122302,
6.133317163049999
],
[
8.473084483564,
2.8355245602159997,
6.821602546154
],
[
9.222402786901998,
7.879678541754,
4.676100360592
],
[
9.744115643194,
4.533071513532,
4.354746998176
],
[
7.9929800191439995,
8.169101036648,
8.136941878807999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_31400_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1197944690449656913198846
|
11979446904496569131988466409415900135832964788222934754931659992404505660700923817418241499972469238224811450397293602161527924336038095477657274166142516
| 2025-04-16T16:09:51
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -98.06899
|
[
[
-0.14745658,
0.06171458,
-0.25260864
],
[
-0.05121549,
0.0312026,
-0.01507618
],
[
0.1649008,
0.19179133,
0.0594381
],
[
0.06013536,
0.18547299,
-0.17066394
],
[
0.34871302,
-0.04611393,
-0.19125722
],
[
-0.20303985,
-0.13985628,
0.36913094
],
[
0.13027758,
-0.01384666,
0.0865144
],
[
0.1975638,
-0.01038975,
0.01492948
],
[
-0.08197829,
-0.08075458,
-0.15137594
],
[
0.25535399,
-0.10150949,
0.16370843
],
[
-0.23611224,
0.10184788,
0.00005733
],
[
-0.25083751,
0.37548941,
0.18209697
],
[
0.27113486,
-0.04646379,
0.02286894
],
[
-0.0179454,
0.21337597,
0.00284909
],
[
0.01495147,
-0.08267131,
-0.02597359
],
[
0.07844942,
0.08407354,
-0.20039217
],
[
0.06062742,
-0.17564445,
0.03507006
],
[
-0.29051006,
-0.22411983,
0.10874596
],
[
0.05480957,
-0.27996134,
-0.26755109
],
[
0.14733408,
0.28796956,
-0.13080259
],
[
0.21956996,
0.27509517,
0.49340141
],
[
0.16457137,
0.01642283,
-0.18151851
],
[
0.02874982,
-0.09505057,
-0.37349672
],
[
-0.01192567,
-0.29647858,
0.1666253
],
[
-0.01968717,
0.05005314,
-0.23740523
],
[
0.03921344,
-0.16193479,
0.36312797
],
[
-0.04927433,
-0.12221429,
0.06891694
],
[
0.20107114,
0.03374701,
-0.11957919
],
[
-0.2948742,
0.05265894,
-0.20164871
],
[
-0.25986766,
-0.20206934,
0.1044474
],
[
-0.0665512,
0.07547486,
-0.10726285
],
[
-0.20444639,
0.09889199,
-0.18193993
],
[
-0.06424318,
-0.08593486,
0.50922768
],
[
0.02767015,
-0.07044101,
-0.04067867
],
[
0.25663282,
-0.17108316,
-0.03819463
],
[
-0.24775447,
0.07634854,
-0.10834015
],
[
-0.00713794,
-0.23809752,
0.26716969
],
[
-0.33612625,
-0.48256179,
-0.16153871
],
[
-0.00253616,
0.1726056,
0.17203652
],
[
-0.22873038,
-0.00103665,
0.04892215
],
[
-0.06831682,
0.15618199,
-0.14208855
],
[
0.28361391,
0.06811441,
0.01761102
],
[
-0.21438043,
-0.06072798,
-0.11063172
],
[
0.00237329,
0.02710352,
-0.12723537
],
[
0.21268325,
-0.02524707,
0.25089558
],
[
-0.07922533,
0.22860682,
-0.12788887
],
[
0.33572183,
-0.12788602,
-0.1101966
],
[
0.035232,
0.06997094,
-0.10119765
],
[
0.0885431,
0.3272919,
0.19941399
],
[
0.0820668,
-0.12730908,
0.03547819
],
[
-0.23593192,
0.07824615,
0.01347898
],
[
-0.0044321,
0.05652466,
-0.16542362
],
[
-0.08742724,
0.07312778,
0.2858045
]
] |
[
[
0.0017428203818164215,
0.0002241061599193197,
0.0016355658895406595
],
[
0,
0.0015378451588999747,
0.0012162785829610827
],
[
0,
0,
0.002381083009496877
]
] | true
| null | null | null | null | null | 0.60987
| 0.285465
| null |
CO_5640225757391013347028965
|
5640225757391013347028965842799965269887530664237831166452072285076144603005822736362447685680057415704791334668430823465380134092875210034089867312901343
|
12968427293716282201345411981794685085713429799481521296445491502872634509644063651059763889909550492830769909431864870345865178771331605517344447920808689
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.012984209613,
0.242053218795,
0.07988938472099999
],
[
10.131877922148,
9.977732839854,
3.335296998381
],
[
10.196798970212999,
10.128176959787998,
7.1002757267579995
],
[
10.098014116554,
3.171765864324,
0.104562467121
],
[
9.850666465494,
3.2407990927889996,
3.561538883538
],
[
0.111296162526,
3.3188379963299997,
6.53682476835
],
[
10.121607751598999,
6.723414954,
10.011709730408999
],
[
9.850635624140999,
6.806182865000999,
3.102362539623
],
[
1.7634263209319998,
8.701538213615999,
8.709258832317
],
[
3.3433363110629997,
0.262501035834,
0.03721523262
],
[
3.5644585316219994,
10.068755953007999,
3.3442512712019994
],
[
3.6600050432159996,
9.859096435314,
6.601067306648999
],
[
3.097098948711,
3.289487308725,
0.22867835204399997
],
[
3.013693649748,
3.339265252467,
3.6603957003539995
],
[
3.327237124797,
3.7374785219519997,
6.667211728383
],
[
3.3393783374279997,
6.654823784927999,
0.10894193924699999
],
[
3.033401274315,
7.0620632903909994,
3.4315425806429998
],
[
5.239287925835999,
8.892281701469999,
8.668023943356
],
[
6.500740385339999,
0.241713963912,
0.306789218742
],
[
6.889906857944999,
9.617341349598,
3.6493133741759998
],
[
6.564674510109,
3.2970845620139997,
9.976735636107
],
[
6.6977549483039995,
3.138282435417,
3.832901668134
],
[
6.691905371685,
3.6509068440809993,
6.998591785916999
],
[
6.799068792909,
6.986830949972999,
10.014506013080998
],
[
6.918486511725,
6.733993538078999,
3.46482040053
],
[
6.475429914978,
6.994294557398999,
6.623602055240999
],
[
1.5817501908599998,
1.6791266227319999,
1.9467062013599998
],
[
1.549942475466,
1.331575415775,
5.256045060966
],
[
2.054897667684,
1.6098775047960001,
8.396332184328
],
[
1.6264907136119997,
5.262593708252999,
1.716835317
],
[
1.243256061234,
5.493924416655,
5.344868157605999
],
[
1.7605991969069998,
4.854778497533999,
8.765842434621
],
[
1.6409964299729998,
8.59620471267,
1.174263954573
],
[
1.484157869517,
8.633471347545,
5.1982689263460005
],
[
3.109805586147,
6.984373922183999,
7.0140844255740005
],
[
5.168383655289,
1.7291924191019998,
2.100542870124
],
[
4.903271384901,
1.762244069067,
5.114575774754999
],
[
5.017322708295,
2.070698720871,
8.457531709130999
],
[
5.037636879470999,
4.787009764542,
1.721276471832
],
[
5.065651108446,
5.2136793223949995,
4.887295564047
],
[
4.94859789336,
5.125987075364999,
8.713052318735999
],
[
4.895118987258,
8.279237847437999,
1.6273234301429997
],
[
5.037708842628,
8.340272885025,
5.028929337474
],
[
6.678355737266999,
10.204858843796998,
6.819681097163999
],
[
8.165145402239999,
1.6846472249189997,
1.7258409920759998
],
[
8.597345842731,
1.193529519747,
5.3387410088100005
],
[
8.142857384472,
1.6944856165259998,
8.574451278354
],
[
8.165011756377,
4.832356833903,
1.6185850467929999
],
[
8.309184801201,
4.840303622526,
4.999959026556
],
[
8.560233414621,
5.428139810705999,
8.093706548240998
],
[
8.629564776165,
8.566319441612999,
1.271815154112
],
[
9.016705999923,
7.7378178955229995,
5.796210797859
],
[
8.456041043736,
8.638991949731999,
8.438831568762
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_15_of_20_of_Vacancy_AIMD_NVT_simulation_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6526521992597758489339587
|
6526521992597758489339587050276262648795801887183319155855915257486276449148272266958360991984989136051801613963308685572293166669365590922215135381022660
| 2025-04-16T21:23:51
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.908406
|
[
[
-0.16853573,
-0.25839198,
0.23873906
],
[
0.1002645,
-0.00097401,
0.53087912
],
[
0.13649799,
0.04463092,
-0.07445187
],
[
0.15491285,
-0.29107247,
-0.30741362
],
[
-0.07065405,
0.24928343,
-0.15597781
],
[
0.06844516,
0.16727528,
0.21766399
],
[
-0.07702248,
-0.02432441,
-0.10970896
],
[
0.25863985,
-0.23635631,
0.13310696
],
[
-0.07215625,
-0.35901328,
-0.08353441
],
[
0.06942939,
-0.08998461,
0.08661748
],
[
0.05408796,
-0.30550438,
-0.16057797
],
[
0.03205927,
0.10161431,
-0.04052321
],
[
-0.19991867,
-0.07043932,
-0.24158835
],
[
0.13238243,
0.01876414,
0.026685
],
[
0.32002721,
0.13535039,
-0.21058552
],
[
-0.10199465,
0.44050038,
0.07630787
],
[
-0.20180719,
-0.12124676,
-0.21250206
],
[
-0.05363981,
0.0126549,
-0.09648687
],
[
0.16535071,
0.01227097,
0.05915022
],
[
-0.04376294,
0.01950207,
-0.04511252
],
[
-0.41536105,
-0.15225286,
0.14754209
],
[
0.13567571,
-0.00954109,
-0.27167109
],
[
-0.36382037,
-0.07480697,
0.19417096
],
[
-0.03843569,
-0.14953525,
-0.03007535
],
[
0.07689568,
0.03121462,
-0.04136913
],
[
0.05762064,
0.14238448,
-0.14998384
],
[
0.25552068,
0.00653639,
0.05884144
],
[
0.35039345,
0.24191979,
-0.10844947
],
[
0.00649424,
-0.31193013,
0.12289473
],
[
-0.23765734,
-0.06526553,
-0.01007671
],
[
-0.06960282,
0.10274411,
0.12437187
],
[
-0.04371807,
0.24559583,
-0.11929148
],
[
-0.09160926,
0.03262589,
-0.16748786
],
[
0.20036858,
0.1329996,
0.13984608
],
[
0.09231419,
-0.07312112,
-0.10548631
],
[
0.2511985,
0.09684525,
0.31147755
],
[
0.09160076,
-0.04165347,
0.15738985
],
[
-0.00741594,
0.10037344,
0.06954126
],
[
0.03719791,
-0.1524214,
0.05917873
],
[
0.19691416,
0.16352377,
0.47976486
],
[
-0.14184952,
-0.23727375,
0.20639248
],
[
-0.01805933,
-0.34738278,
-0.13682606
],
[
-0.18405869,
-0.16682587,
-0.0725565
],
[
-0.05879792,
0.29164287,
0.03696571
],
[
-0.07809149,
-0.13986094,
-0.05216686
],
[
-0.17871866,
-0.01313626,
-0.29733615
],
[
0.14574184,
0.04974605,
-0.21004588
],
[
-0.14097583,
0.41351281,
0.24157688
],
[
0.1727134,
0.36227022,
0.03331974
],
[
-0.06786323,
-0.14184089,
0.00469338
],
[
-0.26242448,
-0.02499021,
0.05252511
],
[
-0.23735183,
0.19131184,
-0.26738146
],
[
0.02046807,
-0.01855014,
-0.01331061
],
[
0.04208818,
0.07060243,
-0.01766448
]
] |
[
[
0.0025494590090575863,
0.00038071515467216587,
-0.0004733833774339394
],
[
0,
0.003094838637405737,
0.0004964975769043503
],
[
0,
0,
0.00243852990318207
]
] | true
| null | null | null | null | null | 0.543773
| 0.27718
| null |
CO_3979843875779184823349979
|
3979843875779184823349979172114603192652550592357012433908916395450899906183599604212522471056466722317961005027853997687668449247992343822815473976388834
|
3170262399981701917902219796726350662394661231575459242720828072665498876568563283623327961016537023597775031469020800738433396235367707532232062299749858
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.168948931734,
0.251655160029,
9.874743281735999
],
[
10.027891160283,
10.022607008468999,
3.1579592186309995
],
[
10.162626751088998,
10.175919374232,
6.762007767053999
],
[
10.215612195543,
3.4111358854079996,
0.36827659617299996
],
[
10.244489982402,
3.172773348522,
3.6564068853659997
],
[
10.191997999596,
3.3082491317999994,
6.690188536368
],
[
0.127097215713,
6.827329752708,
0.13209351489899998
],
[
10.080856043835,
7.039867796682,
3.1869192490979996
],
[
0.045254545301999995,
7.2010961097149995,
6.9291370589609995
],
[
3.4170471447329995,
0.241816768422,
10.185603559074
],
[
3.4518361909169997,
0.27782918827499997,
3.61738229337
],
[
3.546416340117,
10.140338733320998,
6.7985753312609996
],
[
3.328522181172,
3.192912752031,
0.295007821896
],
[
3.1916996588129996,
3.3558990221849996,
3.474473744019
],
[
3.227866285431,
3.551700491931,
6.823505424935999
],
[
3.4539642442739997,
6.568087619840999,
0.06817995103199999
],
[
3.5196871675169996,
7.059092240052,
3.4409183519549997
],
[
3.476159737983,
6.810634300283999,
6.918393987665999
],
[
6.739894516953,
0.260208495261,
10.160282808261
],
[
6.892908749637,
10.223178607479,
3.5618472970679997
],
[
7.0343780358479995,
10.233551582538,
6.8377644104729995
],
[
6.903435931460999,
3.35481957483,
0.094652112357
],
[
7.279926607983,
3.4946851106849994,
3.3699935205059997
],
[
7.041337901175,
3.8272577005349997,
6.827154985040999
],
[
6.786804214866,
6.668949124601999,
0.11298215648999999
],
[
6.844621471289999,
6.691699762664999,
3.281016217101
],
[
6.6098776531559995,
6.799222999674,
6.9392530227449996
],
[
1.374486018249,
1.3706000077709999,
1.915124655888
],
[
1.650598371207,
1.7643721224239999,
5.1885641806019995
],
[
1.9070442214019998,
1.8083621722529999,
8.365871208015
],
[
1.688615479005,
5.067409065566999,
1.863403706907
],
[
1.590149319327,
5.159172371193,
5.243533752098999
],
[
1.7431532715599998,
4.9736719133489995,
8.839357939722
],
[
1.6756209889409999,
8.611687071875998,
1.433927585931
],
[
1.5971708673599998,
8.666615521569,
5.029947102123
],
[
1.6922136368549998,
8.536290244242,
8.401852786514999
],
[
5.20653440895,
1.784449843227,
1.827812785545
],
[
5.288428481615999,
1.846543767267,
5.173523880788999
],
[
5.1486040675649996,
2.076640821549,
8.357101983311999
],
[
4.99300944168,
4.836941915049,
1.497368249052
],
[
5.213915772767999,
5.19512310834,
4.821582921255
],
[
5.083765263108,
5.206863383381999,
8.711870066870999
],
[
5.312834272289999,
8.832202745825999,
1.745055154995
],
[
5.277747093026999,
8.347345835313,
5.114771103324
],
[
5.182519275413999,
8.652880839033,
8.780481796845
],
[
8.606197311042,
1.5663911970659998,
1.8768299759129998
],
[
8.405738796992999,
1.633728151116,
5.281077959150999
],
[
8.637768576063,
1.571274411291,
8.315867094350999
],
[
8.548863235815,
4.961921357855999,
1.6603031169509999
],
[
8.761565767005,
5.463967182441,
5.155080751695
],
[
8.985916049178,
5.213031653982,
8.575417640748
],
[
8.53637248785,
8.501634843921,
1.5628752828239998
],
[
8.422084714082999,
8.436076407894,
5.129389904646
],
[
8.450777452824,
8.464645781223,
8.718737408138999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_27900_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6800064498382967952629924
|
6800064498382967952629924236269953490036499791839263587373232652658112503090815377651179243453996353010868485213354596035121502810896175819307323237709741
| 2025-04-16T20:24:05
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -54.300767
|
[
[
0,
-0.01353385,
0.00558756
],
[
0,
-0.01233506,
-0.01381419
],
[
0,
-0.00843106,
-0.00679961
],
[
0,
-0.00257648,
0.01251206
],
[
0,
0.03885314,
-0.0086319
],
[
0,
0.01652267,
-0.00557817
],
[
0,
0.01180051,
-0.00742933
],
[
0,
0.00050292,
0.02601368
],
[
0,
0.00808435,
-0.00232465
],
[
0,
-0.04099113,
-0.0020837
],
[
0,
0.00356463,
-0.04015259
],
[
0,
0.0144234,
0.04430633
],
[
0,
0.01601056,
-0.02411433
],
[
0,
0.01391622,
0.01934031
],
[
0,
-0.00629692,
0.04712756
],
[
0,
-0.00356463,
0.04015259
],
[
0,
0.00629692,
-0.04712756
],
[
0,
-0.01391622,
-0.01934031
],
[
0,
-0.01601056,
0.02411433
],
[
0,
-0.0144234,
-0.04430633
],
[
0,
-0.01652267,
0.00557817
],
[
0,
0.04099113,
0.0020837
],
[
0,
-0.00808435,
0.00232465
],
[
0,
-0.00050292,
-0.02601368
],
[
0,
-0.01180051,
0.00742933
],
[
0,
0.01353385,
-0.00558756
],
[
0,
-0.03885314,
0.0086319
],
[
0,
0.00257648,
-0.01251206
],
[
0,
0.00843106,
0.00679961
],
[
0,
0.01233506,
0.01381419
]
] |
[
[
-0.00035867770914860676,
0,
-0.00012883116462961185
],
[
0,
-0.00004753074599351937,
0
],
[
0,
0,
-0.00047095630419524844
]
] | true
| null | null | null | null | null | 0.047546
| 0.026043
| null |
CO_7938310317464196527755609
|
7938310317464196527755609764517069666989490092690638353785679158809392171299471409142641159795962606112443109693459640455553324980265278678210024588534518
|
5567261875095332582288285307818222386736037928040679777891436347083580887412040991043894001933630885540909223807858289256637515006391136548485372334540932
|
[
[
3.435326,
0,
0
],
[
0,
12.15069,
2.427392
],
[
0,
0,
29.128694
]
] |
[
[
0,
4.86825900333,
11.841370317457999
],
[
0,
2.3622763963500004,
9.499894061876
],
[
0,
12.144748312590002,
14.26299935654
],
[
0,
9.62169398616,
11.928511558956
],
[
0,
7.374120103410001,
9.534494439294
],
[
1.717663,
4.85603540919,
9.523634118516
],
[
1.717663,
2.42253166806,
11.844935987346
],
[
1.717663,
12.02785867479,
11.811625557129998
],
[
1.717663,
9.95072252067,
9.587193278233999
],
[
1.717663,
7.29228520626,
11.84127581545
],
[
0,
4.86941331888,
16.788439635636003
],
[
0,
2.42744054682,
14.279619037414001
],
[
0,
0.0011786169300000001,
16.748797576614
],
[
0,
9.719555643420001,
16.765103029598
],
[
0,
7.290717767250001,
14.261877568916
],
[
1.717663,
4.85113868112,
14.282167964364
],
[
1.717663,
2.42983423275,
16.808730031084
],
[
1.717663,
0.0009963565800000002,
14.305504570401999
],
[
1.717663,
9.719373383070002,
14.321810023386
],
[
1.717663,
7.293111453180001,
16.790988562585998
],
[
0,
4.86451659081,
21.546973481484
],
[
0,
2.42826679374,
19.22933178455
],
[
0,
11.92051947933,
23.910806321766
],
[
0,
9.84338332521,
21.686374042869996
],
[
0,
7.29802033194,
19.225671612654
],
[
1.717663,
4.85229299667,
19.229237282541998
],
[
1.717663,
2.3464318965900004,
21.536113160705998
],
[
1.717663,
0.09885801384,
19.142096041044
],
[
1.717663,
9.72649368741,
19.23500024346
],
[
1.717663,
7.358275603650001,
21.570713538123996
]
] |
[
true,
true,
true
] |
Li30
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_surface_mp_Li_mp-135__3_2_0_"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1208658014734545329576715
|
12086580147345453295767152919196416548325807257460815636203161581607212056404868203520146025111503895742215684328793339442535375871689058901134264115324371
| 2025-04-16T17:25:18
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.850002
|
[
[
0.11340453,
0.00904651,
0.08038955
],
[
0.1242187,
0.17568617,
0.30474679
],
[
0.11517538,
0.18272406,
0.04108367
],
[
-0.13557833,
-0.53596867,
-0.23790066
],
[
0.26771103,
-0.27786412,
-0.46141844
],
[
-0.44997723,
-0.10823611,
0.05603938
],
[
0.16751919,
-0.64082814,
0.12569605
],
[
-0.22808436,
-0.52877295,
0.12440535
],
[
0.11766803,
0.12883089,
-0.07019086
],
[
0.15924768,
0.01014764,
0.38666722
],
[
0.15757308,
0.44405937,
0.29195257
],
[
-0.13975054,
-0.19785808,
-0.91467418
],
[
-0.63970917,
0.65229038,
0.60287189
],
[
-0.31476109,
0.03568644,
-0.16829366
],
[
0.0900099,
0.47221627,
-0.0829009
],
[
-0.22304003,
0.43588012,
0.1947056
],
[
0.14722946,
-0.21729521,
0.6361364
],
[
0.00513579,
0.34168039,
-0.21495149
],
[
-0.56552672,
-0.2330836,
0.05713345
],
[
0.09701075,
-0.10657737,
-0.06718737
],
[
-0.48199919,
-0.00606765,
-0.12955657
],
[
-0.00309198,
-0.17432085,
-0.25587401
],
[
-0.305597,
0.37004916,
0.00848694
],
[
-0.02976603,
0.43615476,
0.15006925
],
[
0.04641973,
0.16186127,
-0.54938967
],
[
0.39059767,
-0.03871617,
0.14957093
],
[
0.03983559,
-0.97512188,
-0.53326476
],
[
-0.52739979,
0.00428113,
-0.17947656
],
[
-0.30459974,
0.24074698,
-0.30624722
],
[
0.034498,
-0.48213335,
0.81364933
],
[
-0.20991431,
-0.55301061,
-0.1317843
],
[
0.11851436,
-0.06593481,
0.41993054
],
[
-0.24474582,
-0.20593034,
-0.09438862
],
[
-0.75901452,
-0.04879639,
0.21379816
],
[
0.25059599,
0.15482537,
-0.53897199
],
[
-0.057254,
0.01205254,
-0.20204284
],
[
0.15646053,
-0.05812128,
0.03805313
],
[
-0.24048451,
0.14041224,
0.31166261
],
[
0.95785497,
0.13813733,
-0.07809101
],
[
-0.12459333,
0.12552903,
-0.52489351
],
[
-0.12731277,
-0.00162872,
0.18533445
],
[
0.46691461,
0.34227355,
0.18211417
],
[
0.32082262,
-0.4960122,
0.08350315
],
[
0.13587635,
0.31663744,
-0.34323868
],
[
-0.09804087,
0.11820016,
-0.01192572
],
[
0.08273025,
0.12307096,
0.41723436
],
[
0.34939329,
0.31306234,
-0.10849318
],
[
-0.12419486,
0.56731729,
-0.09955837
],
[
0.14184342,
-0.08055214,
0.16977185
],
[
-0.21816814,
-0.77785682,
0.32742668
],
[
0.49894324,
0.549629,
0.2415038
],
[
0.54506652,
-0.00548392,
0.22827337
],
[
0.328708,
-0.33508481,
-0.36058151
],
[
0.12562568,
0.1487674,
-0.17691458
]
] |
[
[
0.01981472001766461,
-0.002624056059375499,
-0.00023512515730750078
],
[
0,
0.01910064228419429,
0.00019687423090876253
],
[
0,
0,
0.012233130134063182
]
] | true
| null | null | null | null | null | 1.112124
| 0.518266
| null |
CO_1213651969075553441269520
|
12136519690755534412695204331384691701030147038184477767368308704052314006176804546627249942061489825005764158724464514141294907054447993258449735456544212
|
8032652507463464568691236067390387009498802347983885193440469687981643424019420896948281660467999859948822091831969258046847284720065340300606806397010974
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
2.7940551276680003,
7.775091799112,
0.06754415713
],
[
5.341100131259999,
5.388177565098,
6.724559309671999
],
[
7.827529092589999,
4.6071666102219995,
9.23042272503
],
[
7.028900080563999,
9.160129158418,
3.130167955426
],
[
3.3164627805799998,
9.835937979359999,
2.719890551316
],
[
3.470737407218,
6.57520781337,
4.979617301206
],
[
8.161815597803999,
7.336675131892,
8.171383939828
],
[
5.543603568992,
1.220023162056,
6.7720436958159995
],
[
0.8043759726399999,
6.771745925836,
6.633630283446
],
[
0.579053428774,
8.677652459824,
8.646098767609999
],
[
8.528856800818,
3.17393021682,
3.983427833116
],
[
9.265023596706,
0.880962411496,
3.2279258398599997
],
[
5.108402817556,
4.754255054676,
0.098790153698
],
[
4.043904916053999,
2.494637487112,
1.552562750054
],
[
0.336718293384,
6.0060502735979995,
9.885705268684
],
[
1.685219276144,
0.28497579652599997,
0.6916898865419999
],
[
1.818123943884,
3.654143863566,
9.584322346259999
],
[
6.540061030064,
7.024602267186,
0.391438490042
],
[
2.1191197653339997,
1.706579309376,
8.135056002268
],
[
9.014251645216,
8.95478698021,
1.289770817038
],
[
1.927723147856,
4.240979014484,
5.5987406436219995
],
[
6.397746830956,
6.808480815702,
4.44610282804
],
[
5.518640519001999,
1.2858700303,
3.6485557136080002
],
[
4.650303554658,
8.774050528016,
4.844826756926
],
[
9.037249413338,
9.689405372202,
7.008880012242
],
[
9.217846906207999,
1.96384264643,
9.573503370320001
],
[
5.894098686784,
3.08529401944,
8.823291757042
],
[
7.610077601862,
0.005846217274,
9.205995661004
],
[
6.604379345743999,
4.337228197686,
2.89725227707
],
[
7.604519228902,
1.016249239076,
4.810146479922
],
[
5.614869850871999,
9.849149040806,
1.117044377306
],
[
8.112167416472,
5.417537685126001,
5.733044830267999
],
[
9.603687320626,
4.030475489955999,
1.4854652478939998
],
[
8.470871060046,
2.52305466887,
7.048681932901999
],
[
0.528809707482,
1.6934675045899998,
6.080780612911999
],
[
4.76546113159,
7.771816329331999,
8.352696080649999
],
[
4.146526376828,
0.583599383802,
9.076356537378
],
[
1.3466448832179998,
7.609720277886,
2.269533307898
],
[
1.039991432148,
2.58494119638,
3.118902324516
],
[
6.603803657116,
8.604540004068,
6.7692545836699995
],
[
4.61950421306,
7.119690147466,
2.152291341106
],
[
6.912213951067999,
2.042771542462,
1.387042343838
],
[
2.348094954288,
9.442008147152,
6.706703036537999
],
[
2.8604379818759997,
5.5258366268520005,
8.4055502521
],
[
0.19966469725599997,
5.443552855712,
3.971080304612
],
[
8.317509594679999,
6.3239098015819994,
1.99049305964
],
[
0.090581627916,
4.231450375124,
7.686316642407999
],
[
6.382103981339999,
3.1675380879160002,
5.635624418478
],
[
8.978479544952,
8.113050800746,
4.622839236836
],
[
1.25281756252,
9.739718573155999,
4.061592452866
],
[
2.9667914930659998,
1.357305048502,
4.902475025054
],
[
3.556882262432,
3.223866242466,
6.976780408398
],
[
2.340481968466,
5.242855889192,
2.4438577798559997
],
[
4.18203048411,
3.8240017858239996,
4.188273728024
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_92400_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6656304121156265373511033
|
6656304121156265373511033407889341455148704909723347397816914116824652917219563986185530419865898975924973872285150808478525095331060571703977105111798485
| 2025-04-16T18:49:16
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.797984
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0005139870469391886,
0,
0
],
[
0,
0.00044675837277078316,
0
],
[
0,
0,
0.0005139870469391886
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1209565861925591745149795
|
1209565861925591745149795106494822581154704780459471919270566666288344874440134896076783989462912571345085229860349163833472652547009503140382048298021573
|
1209565861925591745149795106494822581154704780459471919270566666288344874440134896076783989462912571345085229860349163833472652547009503140382048298021573
|
[
[
3.426817,
0,
0
],
[
0,
3.443908,
0
],
[
0,
0,
3.426817
]
] |
[
[
0,
0,
0
],
[
1.7134085,
1.721954,
1.7134085
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_2_strain_0.005"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6629846845249110726336913
|
662984684524911072633691316256223919628544332555814975439867518773008823363159038345351005204017005407791565587741377537194511268162661083716061953176845
| 2025-04-17T17:45:49
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.017871
|
[
[
-0.65033761,
-0.56120595,
0.52701432
],
[
0.19947025,
0.09918441,
0.59223305
],
[
0.28022895,
-0.0694398,
-0.05917679
],
[
0.32489399,
0.20974943,
0.66615315
],
[
0.2832574,
0.60132407,
-0.59569127
],
[
0.25258704,
-0.26229906,
-0.24668983
],
[
-0.12879632,
-0.11538837,
0.61969816
],
[
0.22209444,
0.07606545,
-0.0770279
],
[
0.12020416,
0.23345355,
0.02664489
],
[
-0.27686283,
-0.0720798,
-0.02340857
],
[
0.06663536,
0.14107494,
0.54923715
],
[
0.49629753,
-0.19534704,
0.29259749
],
[
-0.12626497,
-0.01801719,
0.16507044
],
[
-0.17873316,
0.50333657,
-0.47056804
],
[
-0.19012937,
-0.02443907,
-0.25109305
],
[
-0.03026155,
-0.01061991,
-0.2158451
],
[
-0.43729757,
0.37969907,
-0.48115498
],
[
-0.58259464,
-0.13655583,
0.17552578
],
[
0.9065888,
-0.59180055,
0.11359022
],
[
-0.31046981,
0.0968632,
-0.97528337
],
[
-0.62599326,
-0.19553367,
-0.20887462
],
[
-0.02575999,
0.48259683,
0.1258616
],
[
0.0803793,
0.21832039,
-0.36405383
],
[
-0.06380774,
0.20777126,
-0.04575987
],
[
-0.33876783,
0.07058857,
0.21244494
],
[
-0.15126978,
0.08540424,
-0.17230406
],
[
-0.37148625,
-0.12440385,
0.03006291
],
[
-0.02010669,
-0.11235295,
0.53249195
],
[
-0.42613549,
-0.48456285,
0.69490063
],
[
0.38496462,
-0.31192749,
0.49860514
],
[
0.05149941,
-0.3391981,
-0.00589948
],
[
0.30969772,
0.05738206,
-0.45528369
],
[
-0.4366554,
-0.10981791,
-0.13681471
],
[
-0.43070603,
0.3783556,
-0.34939367
],
[
0.66539191,
-0.04346023,
-0.2066209
],
[
0.232107,
-0.23318632,
0.02462419
],
[
0.1459179,
-0.08825292,
-0.18639308
],
[
-0.24698531,
0.23293281,
-0.19116828
],
[
-0.01774346,
-0.06061962,
-0.15802724
],
[
-0.03038628,
-0.44598796,
0.67109491
],
[
-0.36699174,
0.89323547,
0.30055069
],
[
0.00284919,
-0.26534114,
-0.36402144
],
[
0.46840053,
0.37791114,
0.04732383
],
[
0.14610982,
0.11407253,
-0.19593295
],
[
0.46819031,
-0.22536872,
-0.02151355
],
[
0.09114662,
-0.21404489,
-0.34781274
],
[
-1.04054234,
0.18810549,
0.26162921
],
[
0.29585281,
0.17540337,
0.15002691
],
[
0.69506657,
-0.31480177,
-0.19179052
],
[
-0.0113494,
0.41414461,
-0.29699305
],
[
0.32116411,
0.11335803,
-0.11153514
],
[
-0.46045025,
-0.54059266,
0.27721281
],
[
0.43283447,
0.03226027,
-0.03180596
],
[
0.03305486,
-0.21594774,
-0.11665673
]
] |
[
[
0.017861446627345522,
0.0011041267904138426,
0.00465267160513044
],
[
0,
0.01970925046592716,
-0.0005891754740052689
],
[
0,
0,
0.01894522619163162
]
] | true
| null | null | null | null | null | 1.089294
| 0.540955
| null |
CO_5591502583553526505388520
|
5591502583553526505388520497368779291127399482722070764394536091964711585168700799100359528734753286489156643058635307808225568132023340309748341971912387
|
6906173518626583376051690027386613894532673743383185780616834138419166270098950817749217713269141605920063451027898950969868213421313041985185832641473426
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
0.7462016442139999,
0.6671437145239999,
8.441312426698
],
[
8.473362402212,
1.48150490716,
3.893064569852
],
[
6.082676415118,
6.1154311129179995,
0.8045050062979999
],
[
4.53965223009,
5.124541950472,
4.678829918742
],
[
5.546541566127999,
2.300858709794,
5.204652000758
],
[
0.5753511553559999,
9.091284739041999,
6.65451388471
],
[
8.807966528738,
8.705940607924,
3.2596879710599995
],
[
6.201129313162,
4.372642973974,
6.871151470826
],
[
2.729766588986,
8.727757221792,
8.710476637286
],
[
8.072028023167999,
4.938534969631999,
9.237608907214
],
[
2.637676259838,
1.433295947398,
9.643469389954
],
[
5.244513475414,
3.5128817850539997,
0.01920616371
],
[
8.198957439975999,
5.445369252589999,
4.068967222704
],
[
3.89304471852,
9.087076256658,
2.077034941494
],
[
8.862508063408,
6.739001153702,
1.6042655442479998
],
[
4.660616321632,
1.7915330846699997,
2.384998580476
],
[
6.615962597966,
6.9139112399539995,
5.526184025161999
],
[
0.089023298354,
4.737034024165999,
7.304605305046
],
[
7.673641566925999,
7.012800650312,
7.496498205824
],
[
3.9420278802299995,
4.567235655904,
2.555789515338
],
[
4.949175283584,
5.83038583673,
8.460071935438
],
[
2.8694306352720003,
4.140283132914,
6.6443301513940005
],
[
6.663476761108,
8.96828588597,
1.6583207212839999
],
[
4.055547722272,
7.57313427301,
6.4990283268199995
],
[
7.6012536847879995,
2.041173510236,
8.946657859756
],
[
0.04738512948399999,
2.671760996882,
9.873318037516
],
[
6.630801468636,
3.952062728556,
2.84097375085
],
[
9.74209080733,
7.79293814658,
8.860036572574
],
[
6.180553407544,
0.62273628484,
6.761651523514
],
[
2.871783018114,
0.789209554992,
6.083053590425999
],
[
3.361406196228,
6.93124145279,
0.6744291533679999
],
[
8.131393431513999,
2.596593928264,
6.654990316678
],
[
3.157741455574,
2.751573277188,
4.43488682546
],
[
7.532548224736,
1.42205016782,
1.7128126276239999
],
[
1.622955573326,
6.547276989246,
7.761285197706
],
[
9.029705907178,
3.968688219106,
1.974085933742
],
[
9.593930390948,
0.153272134372,
1.03261666231
],
[
1.625317881834,
9.465472421576,
4.270448316837999
],
[
8.187602478072,
9.45196359015,
6.1204932025779994
],
[
5.8381179305440005,
7.210241998383999,
2.927138457396
],
[
0.769814803628,
5.126090354368,
0.089648615312
],
[
0.316241644426,
3.719563928172,
4.88203807876
],
[
7.809126907826,
9.418722534716,
9.13161272
],
[
1.325513140304,
5.565737804172,
3.27234319521
],
[
4.84734787609,
9.778428670556,
4.4435717832099995
],
[
1.2740287107619999,
8.309529359216,
1.891970898924
],
[
6.04085958426,
8.096802485504,
8.519725188098
],
[
1.214425086432,
1.8039103901719997,
2.369385507858
],
[
2.646539879576,
4.08515598395,
9.79921301516
],
[
1.024120292214,
2.267697059688,
7.023679180248
],
[
9.756443320366,
6.83595505919,
5.49425315764
],
[
3.41373430738,
7.5320618671020005,
3.8755556950280003
],
[
4.9342371562539995,
0.347507492326,
9.696373189733999
],
[
4.372762081966,
2.422597003284,
7.7645705931519995
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_94700_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1215164574000333521855375
|
12151645740003335218553757760027035781994924432629845469690933814145382692602820126873478575826190377507983044276710237789400612184399891854659549583083763
| 2025-04-16T16:45:47
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.351335
|
[
[
0.05164111,
0.0689355,
0.31186343
],
[
0.11338032,
0.276226,
-0.13623992
],
[
0.14375459,
-0.0506372,
0.10881405
],
[
-0.65546466,
-0.06361972,
-0.27498343
],
[
0.15985453,
0.17353215,
0.1973637
],
[
0.0049298,
-0.21531137,
-0.16877514
],
[
-0.27936195,
0.26444383,
-0.12161259
],
[
0.07549813,
-0.19108087,
0.05805935
],
[
-0.06270069,
0.40226757,
0.0905612
],
[
-0.3730455,
0.23061502,
0.0320016
],
[
-0.20045932,
-0.31661781,
0.04973404
],
[
-0.26003509,
0.00064897,
-0.17354524
],
[
0.20931482,
0.03744822,
-0.05092527
],
[
-0.11865471,
0.13722315,
-0.35714185
],
[
0.07093556,
0.35969513,
0.25365602
],
[
-0.08173415,
0.03426856,
0.39027281
],
[
0.00970572,
0.00646652,
-0.26020856
],
[
-0.25312159,
-0.2738208,
0.31172611
],
[
0.45951928,
0.15322075,
0.15128026
],
[
0.20498442,
-0.2249687,
-0.26090887
],
[
0.01670161,
-0.16987861,
-0.09127469
],
[
-0.52691764,
0.04181417,
0.06316751
],
[
0.06008637,
0.03396207,
-0.07828267
],
[
0.00781505,
-0.5257764,
0.03607247
],
[
0.11510102,
0.02440271,
-0.07297993
],
[
0.03435383,
-0.13705454,
0.06518276
],
[
-0.13729694,
0.05773687,
-0.02256792
],
[
-0.11282068,
-0.02084016,
-0.02498654
],
[
-0.15204477,
-0.1813896,
0.09831023
],
[
0.35013654,
-0.41560909,
-0.04095372
],
[
0.40876364,
0.40208512,
0.59750739
],
[
-0.07871547,
0.01188215,
-0.05350456
],
[
-0.00858751,
-0.14164738,
-0.34617708
],
[
0.0949455,
-0.06664603,
0.02982677
],
[
0.26575103,
0.04733314,
-0.06932077
],
[
0.12137375,
-0.18633253,
-0.34348092
],
[
0.27585787,
0.1928636,
-0.09606413
],
[
0.10688291,
0.10319022,
0.36674839
],
[
0.05604451,
0.10895824,
0.06272325
],
[
-0.16296727,
-0.20232185,
-0.15673285
],
[
-0.31889599,
0.24067611,
0.02949495
],
[
-0.10315304,
-0.09614199,
0.00944422
],
[
0.11792697,
0.2431157,
0.15576573
],
[
0.12698297,
0.09884442,
0.1512116
],
[
0.22506623,
-0.14286547,
-0.24006218
],
[
-0.03986178,
-0.62215719,
-0.01388999
],
[
-0.09929648,
0.13075644,
0.03608464
],
[
-0.26971737,
0.16480796,
-0.20326807
],
[
0.10684172,
0.08156332,
0.05904182
],
[
0.05550436,
0.00514915,
-0.27105679
],
[
0.19999429,
0.11642217,
0.15795369
],
[
0.023582,
0.00736921,
-0.14229409
],
[
-0.12310893,
-0.05728793,
0.12407544
],
[
0.14473109,
0.04408108,
0.07329434
]
] |
[
[
0.0030155172265512063,
0.0007384501587654176,
0.0003626508978204159
],
[
0,
0.0019662076135070765,
0.00027259637566170634
],
[
0,
0,
0.004628748350039587
]
] | true
| null | null | null | null | null | 0.828115
| 0.319126
| null |
CO_1296793761024329519695759
|
12967937610243295196957591450693847729397087561508124734516592888225886781066168340010788647057771701881387859448505487871984058330020804088316619196595677
|
11586481895552922241413619523362087258965352033708565546123052631532384956176184559052630241106990877616072989818882801742117231147254833969434572025902986
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.068622010425,
0.054743401574999996,
10.26862848135
],
[
9.877683490722,
10.184565233523,
3.346862505756
],
[
10.167448282608,
0.154432934922,
6.924151040225999
],
[
0.5485545849089999,
3.0926680743299997,
0.343552111518
],
[
10.017312576204,
3.0952073457269997,
3.2140802006399993
],
[
10.140760231812,
3.609610272414,
6.959731681137
],
[
0.323505232068,
6.6866623416749995,
0.327781899684
],
[
10.106803902159,
7.131867552680999,
3.2246793456209994
],
[
0.27855910029599995,
6.429733310283,
6.83701393755
],
[
3.5131076788769997,
10.232996438184,
10.061097017013
],
[
3.6547208914019995,
0.013261781789999998,
3.783329333412
],
[
3.544349969466,
0.038459167190999996,
6.947436261741
],
[
3.5702978277899997,
3.348384012504,
0.14865532146
],
[
3.6944342736149998,
3.30362292885,
3.6706350295499997
],
[
3.311734204689,
3.327689464641,
6.465437316605999
],
[
3.4354080302189995,
6.768093794045999,
9.978174899247
],
[
3.213483934482,
6.782692034465999,
3.6594910206659996
],
[
3.4444342661969998,
7.008676908348,
6.432920250093
],
[
6.256178736500999,
10.114904897547,
9.992454445685999
],
[
6.797711773376999,
0.19300518707399997,
3.6506703937079994
],
[
6.864102925935,
0.15148244548499998,
7.081719512703
],
[
7.015318079693999,
3.52331616672,
9.957953252129998
],
[
6.846842048706,
3.3087631543500002,
3.543733142406
],
[
7.11314685141,
3.8850955178609996,
6.901791059301
],
[
6.612118791474,
6.756888102455999,
10.196593361192999
],
[
6.972623366691,
7.225399095879,
3.2631590737139997
],
[
7.171437008579999,
6.80144357709,
6.993060903278999
],
[
2.042149908444,
1.490716797255,
1.9975533120059998
],
[
1.6033288575089997,
1.7371494881759997,
4.987992581592
],
[
1.5543013866899997,
2.117207481195,
8.426433344856
],
[
1.6531890448589999,
4.777150812033,
1.6342010518619998
],
[
1.4974607731110001,
4.883964697923,
4.813800619847999
],
[
1.8379184688779997,
5.055843558192,
8.815743743774998
],
[
1.76577026376,
8.774909792403,
1.7931059829689997
],
[
1.3041677334089998,
8.666553838862999,
5.21064658935
],
[
1.5117917218049999,
8.63064422352,
8.766469542132
],
[
4.994829081507,
1.408349823843,
1.820945444277
],
[
5.245055258847,
1.727064365745,
5.1801342107820005
],
[
5.061837061125,
1.955372621553,
8.352239329989
],
[
5.294617313118,
5.2856321989440005,
1.977516713007
],
[
5.566391315753999,
5.183341711494,
5.042530374147
],
[
5.071572648221999,
5.206483006695,
8.253187184603998
],
[
4.774262005301999,
8.317851221394,
1.6264598722589998
],
[
5.3297558946359995,
8.443231601789998,
5.1130131462029995
],
[
4.901215294700999,
8.428653922272,
8.437361464269
],
[
8.27555744598,
2.130787956966,
1.501922488845
],
[
8.613393626741999,
1.724977434192,
5.285477992178999
],
[
8.77837430439,
1.609024227363,
8.873396512983
],
[
8.447940048348,
5.105929915463999,
1.680740653539
],
[
8.643535909074,
5.286413513219999,
5.043578980148999
],
[
8.838679429955999,
5.112077625162,
8.835595294655999
],
[
8.298410888552999,
8.786362214816998,
1.438368740763
],
[
8.619428251478999,
8.634674160311999,
5.263786240569
],
[
8.626799334845998,
8.447477428052999,
8.645694803783998
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_81500_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6673877443149872611124891
|
6673877443149872611124891176073454601482334343558326482386531812719996571593662821652350003872500960512762910478353341135564441094226997123857700677462833
| 2025-04-16T18:03:02
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.815297
|
[
[
-0.33203667,
0.05130483,
0.29034545
],
[
0.70966557,
-0.38916393,
0.17787271
],
[
-0.01705847,
0.06109147,
0.13174587
],
[
-0.00282579,
0.02299603,
0.21601342
],
[
-0.42182462,
0.23126992,
0.45918121
],
[
-0.11743756,
0.09937062,
0.02836469
],
[
0.05011088,
-0.00812467,
-0.10463323
],
[
0.30770911,
0.31432352,
0.27327296
],
[
-0.14741045,
0.1132219,
-0.06749817
],
[
-0.23227603,
0.52312618,
-0.25204572
],
[
0.40087687,
0.08751955,
-0.19817049
],
[
0.28411586,
-0.45010175,
-0.22980644
],
[
-0.06898454,
0.52406611,
-0.01863955
],
[
0.0934868,
-0.14200398,
0.25295703
],
[
-0.14914627,
0.35335723,
0.07544596
],
[
0.06075932,
0.18718063,
0.19188631
],
[
0.2560475,
-0.23236136,
-0.39689618
],
[
-0.16738775,
-0.05958026,
-0.1178597
],
[
0.3920473,
-0.41718694,
-0.24958046
],
[
0.44662341,
-0.37601296,
-0.06913151
],
[
-0.22348169,
-0.1282707,
0.26048448
],
[
-0.15834066,
-0.07809298,
-0.14693629
],
[
-0.15509184,
-0.1920258,
-0.14496837
],
[
0.0530979,
0.22637472,
-0.20372489
],
[
-0.36319057,
-0.04519838,
0.14382639
],
[
-0.73097935,
-0.36307236,
0.0701164
],
[
0.00619377,
-0.00843406,
-0.15822992
],
[
0.19016186,
0.11542578,
-0.16935361
],
[
-0.07143002,
0.4589158,
-0.06306
],
[
0.16529973,
-0.2507909,
-0.18880425
],
[
-0.64580927,
-0.25705393,
0.08539098
],
[
0.80917971,
-0.17594337,
0.34120462
],
[
-0.1839624,
0.04524492,
0.17966163
],
[
-0.1561533,
0.10642659,
0.16402112
],
[
0.11011046,
-0.16979056,
-0.04346824
],
[
0.19127007,
-0.02792226,
0.01984423
],
[
-0.54899571,
0.12055198,
0.00838688
],
[
-0.38767401,
-0.10213826,
-0.31611499
],
[
0.01639929,
0.11754053,
-0.11911618
],
[
-0.0196777,
0.40688721,
-0.20107035
],
[
-0.01246473,
-0.46057938,
-0.07006673
],
[
0.14778129,
0.00890709,
0.1411077
],
[
-0.48693053,
-0.24156114,
0.07508032
],
[
0.1886999,
0.19331018,
0.25597364
],
[
-0.20250522,
-0.0485175,
-0.24930079
],
[
0.14019959,
0.17444923,
-0.26448594
],
[
0.03250631,
0.25006093,
0.19464513
],
[
0.15337655,
0.18409756,
-0.00104201
],
[
0.26012138,
-0.33069949,
0.65881731
],
[
-0.07495319,
0.03647944,
0.01982647
],
[
0.15990506,
-0.11294891,
-0.16380129
],
[
0.19592482,
0.0609297,
0.61778518
],
[
0.08045188,
0.08447383,
-0.68064005
],
[
0.17590616,
-0.09132765,
-0.44481273
]
] |
[
[
0.010482144990740336,
-0.00008652400003863545,
0.0018883215687477346
],
[
0,
0.004381285757680681,
0.0014412253930200405
],
[
0,
0,
0.005810064520447159
]
] | true
| null | null | null | null | null | 0.895627
| 0.408207
| null |
CO_5913750912254390955291816
|
5913750912254390955291816038736566844607296076961295127560372380078884032053872778665445631903346704029918291783136876070368783649423051427714696702921728
|
7533071217958982358712764123405297236792181972559678897416052268561165164994325599775116879377399072288798732111122520802524618521367819947853934119735675
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
6.963494326203,
4.7041801708349995,
7.576712947902
],
[
2.005469259276,
3.6663275205809995,
2.4535838379149997
],
[
2.124239309679,
0.391952474826,
4.848918640464
],
[
6.416841624729,
3.165217217037,
5.388683439767999
],
[
3.8698907308319996,
6.664703298339,
4.078984823721
],
[
2.024693702646,
10.14341258817,
7.794524863238999
],
[
8.523018182001,
5.840663467982999,
2.3773337328479998
],
[
8.745384337131,
5.779823758965,
9.254143296218999
],
[
2.5574163930149996,
2.468254041492,
7.0663193971050005
],
[
3.708415686975,
0.463381048374,
2.329899731934
],
[
2.072826774228,
8.30824928016,
0.22882227835799998
],
[
5.3819394639119995,
6.557108098173,
0.26932725529799995
],
[
1.1857266574379999,
0.168517152792,
1.056378022956
],
[
9.551824035374999,
8.362622585498999,
1.499136486624
],
[
7.574040030641999,
8.205321404747998,
3.8335904583509994
],
[
4.957768055652,
3.367207518285,
8.911578107997
],
[
9.961520568627,
0.815630421438,
3.579478270533
],
[
8.903446271256,
1.155481570596,
1.112488724514
],
[
3.9102620619089996,
8.107893570621,
7.963751367149999
],
[
5.975532704651999,
5.804054781971999,
3.5470742889809994
],
[
2.016387098238,
8.589923357109,
2.945894075403
],
[
10.182406338813,
3.6628938499469994,
1.3554260620949998
],
[
5.161763044844999,
3.814294051824,
1.8174706518389998
],
[
9.885928412424,
0.3238342065,
6.797269713984
],
[
1.461797888592,
7.379184362387999,
8.085389663382
],
[
0.173554573782,
2.403857296428,
8.970937432070999
],
[
10.192995203343,
8.494335723711,
5.056193093526
],
[
7.821387681701999,
3.152633945013,
3.11610750261
],
[
0.607091472903,
4.385146934951999,
7.642569517007999
],
[
5.960975586036,
7.107225311633999,
6.09085880397
],
[
0.8928777302519999,
6.087291487472999,
0.33336418457699996
],
[
2.2476561239339996,
2.341958700957,
9.982338481902
],
[
6.328388624324999,
1.3443848577209998,
0.01860761631
],
[
4.177193972124,
4.871330023643999,
6.444681086036999
],
[
1.657815247809,
6.3644730073349995,
5.804445439109999
],
[
6.913921991481,
9.067625073726,
0.6633255398729999
],
[
1.0483489907249999,
5.936353905890999,
3.3088248370559996
],
[
4.7305803690029995,
9.654104242373998,
5.319136188752999
],
[
7.838504632616999,
1.9425837405089998,
8.036382753465
],
[
9.1567977057,
7.18768012116,
7.186127773059
],
[
3.183516419817,
6.3040239554549995,
1.648295550183
],
[
0.15815445818399998,
3.138241313613,
4.834495167710999
],
[
7.844323367882999,
3.838545635733,
0.13962908548199998
],
[
4.738886973411,
8.389310636294999,
2.0553088857239996
],
[
4.063512744966,
2.6452217250059995,
4.621309455323999
],
[
2.8324287377159996,
4.916913543378,
9.465488807877
],
[
6.765184426412999,
7.673863209852,
8.478945888564
],
[
7.885373208726,
0.9588165429659999,
4.997645925081
],
[
6.916605189191999,
9.744212395388999,
6.593942954106
],
[
9.598055223522,
9.309349318089,
9.179342734743
],
[
6.15634527684,
0.8773131274379999,
3.0691978046969997
],
[
4.071541777197,
10.063718532018,
9.552481984239
],
[
8.722171078773,
5.080948419534,
5.856896300112
],
[
4.906273276593,
1.240418656758,
7.512377885543999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_40100_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6681596936564922852278091
|
6681596936564922852278091490872298880944705641997874437725776284475151997984431848153167411605969122252064988780912465864201728449915092985685664491164051
| 2025-04-16T17:55:11
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -98.149583
|
[
[
-0.01281365,
-0.11155367,
-0.28310101
],
[
0.08691895,
0.08903419,
0.03148038
],
[
0.16216087,
0.13034368,
0.14812588
],
[
-0.20059282,
0.2932607,
-0.32158301
],
[
0.07860282,
0.06749406,
-0.09195105
],
[
0.09085909,
0.02555168,
0.0563843
],
[
-0.27335992,
0.24770231,
0.12138685
],
[
0.22202179,
-0.06600374,
0.16197244
],
[
-0.01798343,
0.09263553,
-0.02005915
],
[
0.14153612,
0.01167316,
-0.08332051
],
[
-0.20345147,
0.0023619,
0.21611289
],
[
-0.098652,
-0.32454644,
0.10574485
],
[
0.08059264,
0.06326515,
0.14646469
],
[
0.08112804,
-0.0546871,
0.11911658
],
[
0.27838689,
-0.20049892,
0.00155438
],
[
0.27363671,
0.09833278,
-0.2287518
],
[
0.22153896,
-0.14637013,
-0.05963014
],
[
-0.17950313,
-0.25121883,
0.15984148
],
[
-0.0836399,
-0.03144275,
-0.00776891
],
[
0.6609855,
0.13674928,
0.1393007
],
[
-0.10022727,
0.02857124,
0.0428037
],
[
-0.0975807,
0.156569,
0.04774934
],
[
0.14391388,
-0.09271662,
-0.15814153
],
[
-0.25594271,
0.11490981,
-0.14689107
],
[
-0.08133881,
0.15970142,
0.22201177
],
[
-0.03137245,
-0.01665039,
0.1235851
],
[
0.32152774,
-0.1673446,
0.13241139
],
[
-0.13430455,
-0.07345725,
-0.00324221
],
[
-0.32900259,
0.20146608,
0.2255802
],
[
-0.10068091,
-0.34132261,
0.05609128
],
[
-0.27276368,
0.14214758,
-0.1690625
],
[
-0.12984014,
-0.06841518,
-0.42405335
],
[
-0.10184413,
0.03493241,
-0.0977413
],
[
0.05466178,
0.18322138,
0.303692
],
[
0.0987485,
-0.05242484,
0.21615067
],
[
0.08304364,
0.08038855,
-0.0677923
],
[
-0.0126797,
0.39036708,
-0.04008439
],
[
0.21466795,
-0.10091515,
-0.03414442
],
[
0.12309955,
-0.02306675,
0.0882675
],
[
-0.12402212,
-0.12931149,
-0.15228448
],
[
-0.18387292,
0.07078718,
-0.00156934
],
[
-0.03559878,
-0.07700472,
-0.32138498
],
[
0.03352143,
-0.24010216,
-0.02571549
],
[
0.08429377,
-0.11340775,
-0.05069017
],
[
-0.05060989,
-0.14054267,
0.03295969
],
[
-0.19006599,
0.34069969,
-0.36390205
],
[
0.18795257,
-0.03559056,
-0.02282938
],
[
0.2145558,
-0.55794043,
0.09684075
],
[
-0.24795935,
-0.05545052,
0.36663614
],
[
-0.02061151,
-0.01971614,
0.03051924
],
[
-0.29621242,
0.39006703,
-0.14946343
],
[
-0.19718544,
-0.2577014,
-0.13130633
],
[
0.1253574,
0.19716995,
0.06368011
]
] |
[
[
0.0017154745639888446,
-0.0007451731379052713,
-0.0017019160276090333
],
[
0,
0.0022654015436748033,
-0.00150088789761474
],
[
0,
0,
0.0019092271041082965
]
] | true
| null | null | null | null | null | 0.689207
| 0.278493
| null |
CO_7136040689383101824811454
|
7136040689383101824811454598811325391598708783031799716652620237200895733572242501488203257596139493523466077804835151885499378898251725309856299119171958
|
3366281205746101725084027943429192333777112802546241594046285222944643194610529515217322225404515358522466266153622807881126866406943156704288741686290781
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.125822736508999,
9.918095943603,
0.23380829709299997
],
[
10.173256737423,
0.062145326295,
3.4121639305079996
],
[
10.265677991913,
10.163737039797,
6.820349326479
],
[
10.23398336148,
3.4381940324399998,
0.45469406727899997
],
[
10.119037638848999,
3.2776956314279997,
3.529021817025
],
[
9.986460942753,
3.0734539114109998,
6.783946249488
],
[
0.08346698166899999,
6.695935308476999,
0.072508020903
],
[
10.177523124588,
6.515461991172,
3.4485978488519997
],
[
1.18790611305,
7.839758847638999,
7.977691658705999
],
[
2.9095938029219997,
9.947127937227,
10.194187735659
],
[
3.3291595691339997,
0.105055928769,
3.102393380976
],
[
3.2608459722389997,
0.134108483295,
6.693519402492
],
[
3.1096513793819995,
3.3393269351729997,
0.028600214682
],
[
3.1782836702579997,
3.526390021569,
3.290679841041
],
[
3.193632383601,
3.664199467224,
6.958693355585999
],
[
3.079005354951,
6.940239946040999,
10.220495409768
],
[
3.3297044330369996,
6.796591204217999,
3.8263633012979996
],
[
5.124691738539,
8.799336143979,
8.454910194125999
],
[
6.839327039024999,
10.076476571709,
0.180905096247
],
[
6.236954293131,
10.019101374678,
3.091979284113
],
[
6.9594952307639995,
3.4252201032779994,
10.192933520637
],
[
6.766140508355999,
3.099607378755,
3.2674460217809997
],
[
6.732492592232999,
3.3971236306949995,
7.074091418061
],
[
7.028024717129999,
7.048719264992999,
0.064180855593
],
[
6.602732739711,
6.644430248967,
3.295861188345
],
[
6.7015587151739995,
6.938060490429,
6.474268224015
],
[
1.364688748446,
1.640379602913,
1.54957237923
],
[
1.760414148789,
1.8130911797129998,
5.0775147489
],
[
1.7140390343279999,
1.5396928658190001,
8.426392223052
],
[
1.824430517166,
5.497460891799,
1.844261507145
],
[
1.4567707480529999,
5.235854255202,
5.684112760154999
],
[
1.671981709287,
4.990840266518999,
8.952257852604
],
[
1.6480282584569999,
8.391294763338,
2.007350581809
],
[
1.461448353258,
8.463648577476,
4.825674540753
],
[
3.5271302140409997,
6.961530760062,
6.7108522428779995
],
[
4.853668208826,
1.6188214971659998,
1.432920101733
],
[
5.042828507226,
1.514752491693,
5.112735574026
],
[
4.718490558627,
1.829550181764,
8.683156767228
],
[
4.897586295498,
5.117413179231,
1.4301546604139999
],
[
5.179877199507,
4.975902771216,
5.223497153099999
],
[
5.299839782226,
5.336355944178,
8.641017198578998
],
[
4.7443458928919995,
8.234281435215,
1.860833594157
],
[
5.026513431489,
8.901441583311,
5.190352979076
],
[
6.652294793982,
0.264731893701,
7.199070860868
],
[
8.458899009113999,
1.597469000439,
1.7335616107769998
],
[
8.386462951368,
1.150567515018,
5.374558100093999
],
[
8.546056672692,
1.552779879942,
8.843542083278999
],
[
8.281365900794999,
5.404093835816999,
1.609579371717
],
[
8.477229053247,
5.03988829824,
4.838175569169
],
[
8.812752132534,
5.377015127882999,
8.201476516073999
],
[
8.783699578008,
8.18786519895,
2.1566124498779997
],
[
8.705753198525999,
8.539600549464,
5.23048785978
],
[
8.388611565626999,
8.370075912473999,
8.313852125955
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_17_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1217564579469003807242627
|
12175645794690038072426274822618694226134889238031109658872528496937931321407285186105051392129303398573611349235538272751619530318433499361995652611405809
| 2025-04-16T21:21:56
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -93.7961
|
[
[
0.49371728,
0.1511634,
0.11003195
],
[
-0.05872835,
-0.0154592,
-0.53674231
],
[
0.16630374,
-0.25387858,
0.1483904
],
[
0.19326147,
-0.02775247,
0.17102087
],
[
-0.13875042,
-0.76035927,
-0.4116398
],
[
-0.16706303,
-0.43595951,
-0.14428397
],
[
-0.2092308,
0.67967448,
-0.02946882
],
[
0.34418715,
-0.0579576,
0.08588599
],
[
-0.20569825,
-0.18603023,
0.10940558
],
[
-0.58308683,
0.36015657,
-0.07058431
],
[
0.37680458,
0.23583811,
0.45283882
],
[
0.31169128,
0.45943109,
0.30408379
],
[
-0.19944978,
0.52285068,
-0.15753129
],
[
0.23073401,
-0.63393624,
-0.55073366
],
[
0.13947007,
-0.12481572,
-0.10407678
],
[
0.14551247,
-0.29278152,
0.28647184
],
[
0.75814651,
-0.36170644,
-0.4195184
],
[
0.19671267,
0.19912878,
0.10954738
],
[
-0.03399076,
0.15717794,
-0.13845203
],
[
-0.33691549,
-0.1970556,
-0.57587932
],
[
0.00702951,
0.27724096,
-0.14165199
],
[
0.06384221,
-0.17695128,
-0.30013601
],
[
-0.252308,
0.97381314,
0.58060923
],
[
0.25038863,
-0.26800612,
-0.35863383
],
[
0.28233359,
-0.24759733,
-0.21629731
],
[
-0.1154447,
-0.48479976,
0.00259424
],
[
0.15788613,
-0.02677029,
0.27289378
],
[
-0.34176763,
-0.15626619,
-0.43186183
],
[
-0.23245022,
0.47448102,
0.46110302
],
[
-0.43922643,
-0.20859118,
0.38653451
],
[
0.1373496,
0.11022238,
0.16275685
],
[
-0.16351075,
-0.50260859,
-0.12358013
],
[
-0.66009817,
-0.23134381,
-0.54121521
],
[
0.19050566,
-0.52763619,
-0.47967912
],
[
-0.10623213,
0.03376419,
-0.01737335
],
[
-0.37634526,
-0.0843359,
0.11125819
],
[
0.06988663,
0.00729996,
0.13626179
],
[
-0.08487949,
0.31357903,
0.49810213
],
[
0.36712565,
-0.10191792,
-0.16301097
],
[
0.1864931,
-0.06584582,
0.28044107
],
[
-0.20687697,
-0.54957739,
0.07641955
],
[
-0.18453435,
0.33078502,
-0.40599036
],
[
0.85687102,
-0.54025832,
-0.20785865
],
[
-0.00369937,
0.40676514,
0.01532404
],
[
0.19845164,
0.02444063,
0.16659036
],
[
-0.51350798,
0.22209289,
0.01119527
],
[
0.53613703,
0.17938181,
0.45074666
],
[
-0.42998826,
0.35318254,
0.58698038
],
[
-0.12335428,
0.19978195,
0.27087571
],
[
0.2895503,
-0.02034826,
0.09825602
],
[
-0.30373203,
1.08437793,
-0.21824927
],
[
-0.19344181,
-0.75556604,
0.96535759
],
[
0.03294065,
0.41516975,
-0.33814755
],
[
-0.31902104,
0.12431341,
-0.22938076
]
] |
[
[
0.015854669791222062,
0.0005606028064193808,
0.00010388408358929413
],
[
0,
0.020538160183344503,
-0.002738044035250973
],
[
0,
0,
0.017969663610260568
]
] | true
| null | null | null | null | null | 1.241054
| 0.545447
| null |
CO_5662163864338379305112472
|
5662163864338379305112472632866423869831956832011446025316136016947116990832931788155054465859455315438719394138063963087904450435864925885263000121471319
|
12470145401941151458694074903832134925761467339961736859995840004490477703872850201427596326182163150992678198872344817137580184233989611045967677690438073
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
5.83048509339,
0.761278730868,
6.564914897727999
],
[
5.909930124054,
8.344626514191999,
8.74674502085
],
[
5.204254974117999,
5.946178656286,
8.014766856013999
],
[
0.31423665989399996,
6.940015741534,
9.498028606056
],
[
9.302145587546,
0.29871291827,
5.091161935713999
],
[
7.199611610098,
3.824140745148,
7.482671753086
],
[
3.119229871494,
6.802187943458,
8.886726688448
],
[
7.0993127551679995,
6.952452601031999,
2.38369831823
],
[
3.854404100782,
2.179944246582,
7.166023156353999
],
[
0.169867847924,
2.22275364404,
3.723395235248
],
[
8.376080949746,
7.241587251612,
7.241001637318
],
[
8.889466172264,
7.107690017272,
4.03061444928
],
[
7.644410480556,
5.600825033482,
9.370463946624
],
[
0.8347584362659999,
6.359741455841999,
7.314719558699999
],
[
4.723783260056,
3.01794837563,
2.284521063558
],
[
1.273681312452,
2.224599817916,
8.052811933792
],
[
3.9703656566599994,
5.94869977545,
3.791961735976
],
[
0.872952399034,
5.4147386473140005,
3.992470114842
],
[
7.145050224096,
8.759072698021999,
5.725114223133999
],
[
6.764510115322,
6.0905970965859995,
6.079738417982
],
[
1.930015976702,
0.5329983385339999,
2.9395455398959998
],
[
7.351404820236,
4.748567648058,
3.84212605194
],
[
9.357262810843999,
5.4180835967559995,
1.250802652322
],
[
2.671622037558,
9.199941004744,
0.408163237252
],
[
2.332164260358,
8.243742044968,
3.622093888052
],
[
8.052007954846,
8.807807718082,
0.201520796798
],
[
5.176651696971999,
3.38420545103,
8.899411689596
],
[
2.9576400290139997,
6.481668336985999,
1.7108076430919998
],
[
3.688248451942,
6.402024793002,
5.981811797225999
],
[
2.8679814880359995,
4.412296009644,
9.475269053918
],
[
5.12854199387,
8.193954904312001,
4.268552514632
],
[
7.698713799242,
3.217712329546,
1.3481734357819999
],
[
5.404108259028,
8.044593482344,
1.374784146328
],
[
7.592012889742,
0.037171619169999996,
2.904766006232
],
[
5.255937916979999,
3.7334598605719997,
5.44194489782
],
[
1.250167409698,
8.351048420094,
5.696419122728
],
[
4.814861171272,
0.7796809156319999,
9.412032635832
],
[
6.994199952228,
1.9846369166999998,
4.065880340578
],
[
9.169439433126,
4.07875392938,
5.90805417318
],
[
3.3627759381359996,
9.212070168596,
6.85684858612
],
[
2.788030248406,
3.68793083063,
3.855257708058
],
[
8.881128612824,
1.301860278226,
7.159521845124
],
[
0.411299747708,
3.6051805531879997,
1.7971609372919999
],
[
2.630222084672,
1.873449606168,
0.7430254310939999
],
[
0.345323845806,
9.290056126358,
8.125179964597999
],
[
5.7736209528760005,
5.1026161542779995,
1.061708789356
],
[
1.600493791168,
1.343299933776,
5.530422284544
],
[
7.552528590393999,
1.123327323884,
8.988663278268
],
[
4.140878672874,
0.988566556602,
4.504634480441999
],
[
9.45176507683,
3.847366803588,
8.861197875496
],
[
0.0769239115,
0.7156405186,
0.7623407771299999
],
[
0.47929055980799995,
8.518147007204,
1.43351431205
],
[
4.78690057015,
0.12784257808,
2.343419965602
],
[
2.631800265566,
4.277029033396,
6.739169890024
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_37600_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1219618888957090119310161
|
12196188889570901193101617433336830659154957008233335975269202788288331449363319124247655180627393162178114895095222245233807862509115921231818898823334946
| 2025-04-16T22:04:30
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.972559
|
[
[
0.112579,
-0.0386852,
0.28693121
],
[
0.3418523,
-0.03021955,
0.07575329
],
[
-0.18875116,
0.07066775,
-0.09616304
],
[
0.08826521,
0.01421049,
-0.21832489
],
[
0.1629386,
-0.07538748,
-0.42051064
],
[
0.11688099,
0.04588536,
0.32650673
],
[
-0.03842975,
-0.14045751,
0.03012145
],
[
-0.07797623,
-0.02644367,
-0.12154427
],
[
0.18961077,
0.21085702,
-0.09933749
],
[
-0.04519621,
0.36273109,
-0.28747645
],
[
0.21386828,
-0.44561918,
-0.27043088
],
[
0.33199871,
-0.27337955,
0.03095193
],
[
0.18392103,
-0.19179817,
-0.23581203
],
[
0.06374342,
0.03922717,
-0.0076891
],
[
-0.32469203,
0.00974251,
0.06708292
],
[
0.05121299,
0.10581343,
0.07958236
],
[
0.22870197,
0.07192077,
0.04103184
],
[
-0.27139213,
0.22284148,
-0.06872979
],
[
-0.05093145,
0.2681929,
-0.04807071
],
[
0.0173647,
-0.0813057,
0.17062032
],
[
0.00851296,
-0.38592141,
0.19337011
],
[
0.22455671,
-0.2394896,
-0.2270676
],
[
0.01181675,
0.15638926,
-0.01538272
],
[
0.05221311,
-0.03071554,
-0.03086458
],
[
0.00919916,
0.03502089,
-0.12384517
],
[
-0.00523499,
-0.0055829,
0.17413654
],
[
-0.15520071,
-0.00554451,
-0.25040786
],
[
0.21973892,
-0.12411354,
0.08755062
],
[
-0.54296522,
0.22876642,
0.13384963
],
[
0.18398561,
0.18208358,
0.18839605
],
[
-0.02387863,
0.00898675,
-0.05914192
],
[
0.0685575,
0.123773,
0.26159136
],
[
0.01067654,
0.2596375,
-0.23346333
],
[
-0.198507,
0.12499662,
0.05931001
],
[
-0.02989798,
0.18295941,
-0.30618188
],
[
0.50337078,
-0.10362882,
0.01178483
],
[
-0.07172397,
-0.21285721,
-0.15853444
],
[
0.1111457,
0.07247353,
-0.08750909
],
[
-0.224299,
-0.16706938,
0.43056801
],
[
-0.46717906,
0.12996655,
0.23687698
],
[
0.12716092,
0.01143002,
-0.20272482
],
[
0.22465856,
-0.11211133,
0.46687354
],
[
0.07628739,
0.00407284,
0.07499118
],
[
-0.21192232,
-0.00753458,
-0.01962472
],
[
-0.06934867,
-0.00896785,
-0.14773008
],
[
-0.32978257,
0.07952318,
0.18646713
],
[
-0.11294562,
-0.2827002,
-0.19688546
],
[
-0.01881207,
0.03518565,
-0.0084131
],
[
-0.31623781,
0.15468802,
0.44353064
],
[
-0.24778775,
0.17365388,
-0.03809602
],
[
-0.07144237,
-0.2883832,
0.3290137
],
[
0.09968196,
-0.09140058,
-0.14744448
],
[
-0.08977718,
-0.17891844,
-0.01542667
],
[
0.14981135,
0.16253802,
-0.24405915
]
] |
[
[
0.013952513343277967,
0.0005258061184161802,
0.0002251443912718465
],
[
0,
0.013363603745078442,
0.0004242944948607254
],
[
0,
0,
0.014333693228236627
]
] | true
| null | null | null | null | null | 0.604203
| 0.300046
| null |
CO_4265871782256979395119517
|
4265871782256979395119517165173553603010106030486726286619421912144868997790183201075737342321694869235422320241703556474568290255723108812266561584140134
|
11049794091196979391883071541229536462290046382037502492061667926555108332753732514943635416750698353025543491675688928337559623349401788512076712093098646
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.67787174831,
9.859700023763999,
9.514366252292
],
[
9.619469129566,
0.212697096714,
3.430399500594
],
[
0.2536007663,
0.0521097465,
6.696697965209999
],
[
9.753425917902,
3.124341589484,
9.639816744866
],
[
9.892841822538001,
3.085423053098,
3.538559482996
],
[
0.31785952798399997,
3.101889732992,
6.554711313079999
],
[
9.73653243437,
6.777602068776,
9.85603745301
],
[
0.064635936992,
6.863349897349999,
3.6224214350299997
],
[
9.899392762098,
6.49307292722,
6.734594157997999
],
[
3.424483803658,
9.572798648034,
0.35856468425
],
[
3.170982294018,
0.15464187628,
3.301137552276
],
[
3.290179617012,
0.151902392464,
6.729115190366
],
[
3.2908446366339996,
3.597448459374,
0.31063364313599995
],
[
3.1609375200259997,
3.359569948018,
3.12043087708
],
[
3.481883930136,
3.346924649534,
6.590870514318
],
[
3.2963930839280002,
6.469400213809999,
0.083911580364
],
[
3.02896586489,
6.51481013576,
3.158972238158
],
[
3.283638603118,
6.307572155346,
6.6258783383
],
[
6.396208352725999,
9.706358409729999,
0.107127713138
],
[
6.584011879112,
0.14408096765599998,
3.229106994114
],
[
6.316425849418,
0.399388948508,
6.298261880637999
],
[
6.480626142056,
3.5720089774159995,
9.876067446997999
],
[
6.9859815007799995,
3.059219294858,
3.306953992552
],
[
6.518343672855999,
3.590043912538,
6.414541057828
],
[
6.666752230888,
6.560200206378,
0.08580738257
],
[
7.119074756173999,
6.509291465464,
3.32341074678
],
[
6.736638845194,
6.616210739615999,
6.531395923646
],
[
1.3282923267839999,
1.7188275812199998,
1.455956242876
],
[
2.030850817596,
1.5516595144479999,
4.930862429814
],
[
1.8198708611,
1.492532322086,
8.442007223318
],
[
1.307081178542,
4.992997098974,
1.719641485832
],
[
1.63297057032,
4.79231005812,
4.818771883676
],
[
1.582905511016,
4.726393710214,
8.525779844358
],
[
1.468998568,
8.306571510748,
1.6434421479499999
],
[
1.86349416317,
8.145815424212,
5.309288371729999
],
[
1.4778324107399998,
8.18400938698,
8.330790135788
],
[
5.002932690640001,
1.849866223752,
1.7009812337519998
],
[
4.835049975916,
1.8867003702779999,
4.7902157425939995
],
[
5.095013094122,
1.9263037776179999,
8.14033645658
],
[
5.4711065045280005,
4.890365712534,
1.859236052456
],
[
4.890653556848,
5.054575930838,
4.779783867628
],
[
4.939487833567999,
5.149078196824,
8.046598466876
],
[
5.002873136643999,
7.978419067122,
1.909033118778
],
[
5.069514058168,
8.18624266183,
4.8967280644399995
],
[
4.894752856906,
8.217865833706,
8.215334788876
],
[
8.3440111229,
1.5388752566400001,
1.2791702057499998
],
[
8.34733622101,
1.87848191883,
5.400435762608
],
[
8.003163752459999,
1.6223997360299998,
8.164743669274
],
[
8.643339432462,
4.72347556441,
1.3501883459800001
],
[
8.629582459386,
4.8253724515659995,
5.016620184053999
],
[
8.291613532086,
4.979924996852,
8.009198557388
],
[
8.240407021191999,
8.401123405064,
1.75470886381
],
[
8.315415279154,
8.6045598554,
5.250806347657999
],
[
7.905108098046,
8.277598491694,
8.24986618089
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_61000_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6721985804495177196966908
|
6721985804495177196966908405826816973460239936273067991786305672989215108917760729575414298478480034751931598266928362536060060878332354282486634038407088
| 2025-04-16T16:29:44
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.40752
|
[
[
0.01758387,
-0.32164803,
-0.51300555
],
[
0.17746533,
-0.09838209,
-0.24622628
],
[
0.1858776,
0.22330567,
0.11008104
],
[
0.00901097,
-0.19401595,
0.40866649
],
[
0.00477848,
0.17301014,
-0.55793997
],
[
-0.11720338,
0.16805071,
0.28959562
],
[
0.19187529,
0.11361542,
-0.16358272
],
[
0.13491711,
0.32615362,
0.19158186
],
[
-0.14224585,
-0.19422007,
-0.00544691
],
[
-0.32730093,
-0.24807824,
0.11329252
],
[
0.45906407,
0.01907423,
-0.28177499
],
[
-0.28070209,
0.06899799,
0.50737192
],
[
-0.24729215,
0.60478674,
0.12656956
],
[
-0.26995167,
0.18630169,
0.09792963
],
[
0.11180737,
-0.40637125,
0.39316161
],
[
0.03094772,
0.0621021,
0.35185695
],
[
0.30391062,
-0.0066473,
-0.26804216
],
[
0.60459358,
-0.26076121,
0.30592711
],
[
0.25548255,
0.07532952,
-0.49375788
],
[
-0.22918424,
-0.37223037,
-0.128454
],
[
-0.28884397,
0.2016522,
-0.20605262
],
[
0.0939821,
0.13015127,
-0.28330913
],
[
0.16796641,
0.27704951,
0.04442348
],
[
0.13461072,
-0.05145998,
-0.14597846
],
[
0.08522589,
-0.04473483,
0.39643787
],
[
0.09110983,
-0.20328905,
0.13611914
],
[
-0.11747245,
0.10343058,
-0.08877055
],
[
0.22926502,
0.03401086,
0.27774964
],
[
-0.03683734,
0.28536077,
0.13998223
],
[
0.11727172,
-0.06398801,
-0.09047978
],
[
0.15812885,
-0.30452735,
-0.15865064
],
[
-0.41950216,
0.2151388,
-0.43204597
],
[
0.25228074,
-0.07675032,
0.16189094
],
[
0.01806291,
-0.22880826,
-0.06043978
],
[
-0.32477206,
0.23350789,
-0.32653598
],
[
-0.29884601,
0.06027247,
-0.01866412
],
[
0.09411767,
-0.05772937,
0.33607547
],
[
-0.01145172,
-0.03908905,
-0.04754368
],
[
0.20184642,
-0.30387153,
-0.12828298
],
[
-0.191378,
0.23360926,
-0.08694164
],
[
0.24392056,
0.12301568,
0.05016234
],
[
-0.25781265,
-0.12035368,
-0.13606002
],
[
-0.36528239,
-0.28977517,
0.0668234
],
[
0.07052512,
-0.09559683,
-0.07228394
],
[
0.13062523,
-0.11016294,
0.20111784
],
[
0.24640323,
0.34927919,
0.18276086
],
[
-0.05154471,
0.00167711,
0.22949281
],
[
-0.28554269,
0.13402195,
0.01814758
],
[
0.04649934,
-0.20137362,
-0.28785764
],
[
-0.13270526,
-0.19634991,
-0.22450047
],
[
-0.39621352,
0.09175664,
-0.02499362
],
[
-0.22127862,
-0.00499538,
0.19205107
],
[
-0.14455935,
0.06625107,
-0.24160672
],
[
0.28876691,
-0.06570329,
0.38995924
]
] |
[
[
0.01475382762619326,
-0.00028449585650076664,
-0.0008376807603957269
],
[
0,
0.015715809426445976,
-0.00011545606620301022
],
[
0,
0,
0.013004367707972487
]
] | true
| null | null | null | null | null | 0.726031
| 0.375747
| null |
CO_7442730749506652511023547
|
7442730749506652511023547938612241709801597835515987941229151085852626372461709941328828261946779265486861136692680475545918429041571057575437105080444788
|
6682507649168352613801538054469347725788056857512219148180912960783959455535548254121424868643971499376943616409138834737471970607350889429616915537387993
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
9.662179270364,
0.16027965456799997,
0.447806347256
],
[
9.51816778237,
0.07683458050599999,
3.5690809059459996
],
[
9.748840260209999,
9.63355364962,
6.43734031263
],
[
9.905903998994,
3.451114365536,
9.535845393515999
],
[
0.141708733482,
3.070713216086,
3.7659465653899997
],
[
0.275298272176,
2.985908325782,
6.509718269102
],
[
9.793078953572,
6.582384069888,
0.209937761566
],
[
0.108765448028,
6.36453555252,
3.3399369806699997
],
[
0.254523853238,
6.962944029994,
6.778088426409999
],
[
3.650501144144,
0.196111308828,
9.865982970342
],
[
3.1544163574639996,
0.11311288973599999,
3.24013440904
],
[
3.605170627522,
0.022094532516,
6.209417244272
],
[
3.32678547322,
2.90082551683,
9.552292222078
],
[
3.374835622326,
2.947813619674,
3.275390374672
],
[
3.272650890856,
3.282288712542,
6.440228681436
],
[
3.2774549131999997,
6.689144533384,
9.798895393848
],
[
3.083914351866,
6.628518565455999,
3.319251892726
],
[
2.9897297071919997,
6.979519892213999,
6.494462520459999
],
[
6.604478602404,
9.825456476064,
0.224161240944
],
[
6.678990577065999,
0.31820692629399994,
3.4951545455779995
],
[
6.847538311411999,
9.768016646922,
6.587654598534
],
[
6.770534994584,
3.4282555567379998,
0.019623041682
],
[
6.48528127941,
3.3287805320859998,
3.5166634638
],
[
6.660856385283999,
3.577100844074,
6.8690670809659995
],
[
6.5396838547559994,
6.530532390704,
9.621692478749999
],
[
6.435226145772,
6.592766316523999,
3.120391174416
],
[
6.480000825098,
6.501549445984001,
6.5683491781639995
],
[
1.3826750507980001,
1.810749174046,
1.361473828222
],
[
1.640444596818,
1.176767109628,
4.953324211971999
],
[
1.5715108464479999,
1.3394984036979998,
8.175155692908
],
[
1.630260863502,
4.92834131065,
1.6497052431959998
],
[
1.855771995022,
4.860072579902,
5.225356940034
],
[
1.618419543964,
5.0700897467959996,
8.115055785277999
],
[
1.561942504424,
8.584748226063999,
1.7545897558180001
],
[
1.7061922084019998,
8.2318510971,
4.895288842869999
],
[
1.766589886012,
8.531318365986,
8.535884172346
],
[
5.048858747222,
1.808972479832,
1.4508345992199998
],
[
5.123996038841999,
1.8097566074459999,
5.1720958162779995
],
[
5.2167811646099995,
1.76091240506,
8.197607549399999
],
[
4.893938952294,
4.688705956412,
1.584999826542
],
[
4.677539582162,
5.010386865806,
4.89861394098
],
[
4.803337473046,
5.034962814822,
8.229300200937999
],
[
5.121742912659999,
8.457193492298,
1.6811001247539998
],
[
4.984173181899999,
8.320497220146,
4.7678135144319995
],
[
4.862722732724,
8.423783700542,
8.026419587898
],
[
8.002945387808,
1.72036605945,
1.679591423522
],
[
8.162996752058,
1.856278203988,
5.1807112943660005
],
[
8.512737519234,
1.4304472812559998,
8.280993069466
],
[
8.272486773704,
4.876618665124,
2.052568174804
],
[
8.606634319594,
5.1161746140340005,
5.3181916941319995
],
[
8.66614861293,
5.08769787828,
8.078231564418
],
[
8.3097675752,
8.155651759218,
1.748138072918
],
[
8.230193510878,
7.91040840369,
4.975527926814
],
[
8.078330821078,
8.183731468331999,
8.154758449277999
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_81300_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6729596474892535502162345
|
6729596474892535502162345566890703492787722075934048069788437207923235377126271347804060638191455957108842579264979465671087232283561037900107923715125034
| 2025-04-16T16:23:10
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -97.972445
|
[
[
0.17573762,
-0.085114,
0.01250504
],
[
0.1368745,
0.18873432,
0.22844111
],
[
-0.22762513,
-0.11652398,
0.01995946
],
[
-0.26263915,
-0.06601196,
-0.16590822
],
[
0.15051556,
-0.07163079,
0.00809405
],
[
-0.24303668,
0.05816915,
-0.04392533
],
[
0.14353806,
0.27373312,
-0.24950786
],
[
-0.10367391,
0.19506207,
-0.06582793
],
[
0.12701471,
-0.26293524,
0.24993451
],
[
-0.19575798,
-0.05969103,
0.04969116
],
[
-0.19095304,
0.07289829,
-0.22389523
],
[
0.08148059,
-0.0827242,
-0.16422044
],
[
0.43886342,
0.15499483,
-0.19451317
],
[
-0.2266503,
-0.03545041,
0.12292828
],
[
-0.00057077,
-0.00066778,
-0.06761615
],
[
-0.10492215,
0.09934816,
-0.03036523
],
[
0.21226114,
0.05871703,
0.55785243
],
[
-0.07413863,
-0.02466671,
0.27358718
],
[
-0.15217558,
0.39927811,
0.11977927
],
[
-0.07378866,
-0.25179943,
-0.1575866
],
[
0.21887474,
0.09669911,
-0.10294815
],
[
-0.04155751,
-0.0482304,
-0.01895951
],
[
-0.30077094,
-0.11312649,
-0.01354231
],
[
-0.09083471,
-0.14130019,
-0.12768942
],
[
-0.20655884,
-0.09268589,
0.16304924
],
[
-0.0926521,
0.25135066,
0.3686979
],
[
-0.24075076,
-0.29751707,
0.06691413
],
[
-0.20477577,
-0.13908422,
0.26823695
],
[
0.10626819,
-0.11441534,
0.01532483
],
[
-0.03093861,
0.1692892,
0.11703534
],
[
-0.04505023,
-0.22917695,
-0.06844917
],
[
0.03364409,
0.13094755,
0.24113174
],
[
0.21085716,
0.09337918,
-0.10045449
],
[
0.11771536,
0.07895093,
-0.17682591
],
[
-0.33888053,
-0.01716877,
-0.17452146
],
[
0.00726523,
0.06573452,
-0.06508908
],
[
0.26966593,
0.06195755,
0.15529985
],
[
0.12924874,
-0.01108443,
0.12540057
],
[
0.2642159,
0.00234821,
-0.20167762
],
[
0.04253921,
0.11650025,
-0.2034702
],
[
0.08140356,
0.06896891,
-0.07624891
],
[
-0.00998763,
-0.15999169,
0.06348603
],
[
0.24604837,
-0.17817081,
-0.09552987
],
[
-0.16187946,
0.18900961,
-0.2079458
],
[
0.04908409,
-0.05287636,
-0.36722542
],
[
0.29076524,
0.1619534,
0.23013875
],
[
-0.06640198,
0.16976334,
0.07174174
],
[
-0.53241076,
-0.00652949,
0.1429486
],
[
0.60048649,
-0.04462199,
-0.24390736
],
[
-0.19758581,
-0.14765088,
0.01888651
],
[
-0.02831005,
-0.05383676,
-0.00983426
],
[
-0.07151944,
-0.11849334,
-0.1344229
],
[
0.38242919,
-0.13461087,
0.06104334
]
] |
[
[
0.001552103212415069,
-0.00014528155446668218,
0.0006252315799613995
],
[
0,
0.0020937709466294567,
0.000399745272578128
],
[
0,
0,
0.0030356997267700987
]
] | true
| null | null | null | null | null | 0.649666
| 0.285763
| null |
CO_4402160578260992552945671
|
4402160578260992552945671481604778745840637232271356078361421196140551881676545223904644044456859705971283479915129474900854782302760230804444216647678441
|
4265193506715031831837283837200912369731238435799074061828780589471326755901549780960464987370824259643064384970821125278521358506862355808829510590037458
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
10.071469992072,
0.192069666033,
0.14140760350499998
],
[
10.056573618573,
9.908627648231999,
3.3851983075349996
],
[
0.46545769947599996,
9.927296947248,
7.320071769137999
],
[
10.276328539148999,
3.1944136978769997,
0.259005682494
],
[
10.172701593069,
3.734928970104,
3.601725166497
],
[
0.221862413031,
3.4638643185869995,
6.390133013031
],
[
0.062001399980999995,
6.846770085548999,
10.017754635596999
],
[
10.229285195372999,
6.651883575942,
3.6329674570859996
],
[
9.871576902827998,
6.908997655452,
6.521373250497
],
[
3.0526976808419994,
10.076476571709,
10.020962136309
],
[
3.4489165428329995,
9.812772723107999,
3.4359014918669994
],
[
3.2215026862619993,
0.183937829292,
7.112098245407999
],
[
3.0243750383369994,
3.167478916257,
0.119263512051
],
[
3.368153319777,
3.6600770063729997,
3.4409594737589995
],
[
3.3117239242379997,
3.2115820510469995,
6.8766964784099995
],
[
3.572960464599,
6.669740719329,
0.031375936452
],
[
3.136956257238,
6.916080886191,
2.743770128292
],
[
5.355138328154999,
8.641911597816,
8.510023691937
],
[
7.150187316363,
10.211787867771,
10.278343507545
],
[
6.661074299135999,
0.088062343266,
3.5499733761629995
],
[
6.796344473393999,
3.1345197903509994,
0.30508266387599997
],
[
6.599751408920999,
3.365264513046,
3.578779199865
],
[
6.991683322845,
3.335430644244,
6.965745744971999
],
[
6.905851837445999,
6.750462820580999,
0.046087261833
],
[
6.721718679585,
7.1827557851309995,
3.29817428982
],
[
6.703738170786,
6.640400312174999,
6.894748950365999
],
[
1.801001369337,
1.675682671647,
1.9370734187729999
],
[
1.791759243888,
1.5791697976589998,
4.761966585905999
],
[
1.3808187760649997,
2.012860903545,
8.532979939019999
],
[
1.627734648183,
4.988085105651,
1.468480181742
],
[
2.1020952182249997,
5.774817179328,
5.353041116150999
],
[
1.6333066526249997,
4.965612039765,
8.292766920954
],
[
1.247563570203,
8.402048115084,
1.680329435499
],
[
1.5849165697679999,
8.554322155296,
5.237910345402
],
[
3.1715499748530003,
7.372820763218999,
7.680000639098999
],
[
4.847931717168,
1.545059261241,
1.8140164203029998
],
[
4.705382983602,
1.5825006637829997,
4.9839626448
],
[
4.982266370384999,
1.642374010407,
8.725615029858
],
[
5.01511241133,
5.049150984591,
1.899128274132
],
[
4.816113721322999,
5.139495587979,
5.588545687659
],
[
4.962795196190999,
4.810058535684,
8.743256283773999
],
[
5.132638527161999,
8.831452272902999,
1.295974213962
],
[
4.66824999459,
8.508502185189,
5.481495351396
],
[
6.6351984039689995,
0.058845301524,
6.946798873779
],
[
8.590170087932998,
1.78931249655,
2.3498129655209996
],
[
8.451394279884,
1.493728969398,
5.150105013410999
],
[
8.750236710003,
1.497265444542,
8.266387283688
],
[
9.001645139208,
5.267374117968,
1.5226992803159998
],
[
7.776616317596999,
5.186436127245,
5.100769129062
],
[
8.862828209355,
4.966609243512,
8.499290901093
],
[
8.543579084001,
8.47242808263,
1.664250810135
],
[
8.37044600871,
8.820760603863,
5.400382593006
],
[
8.235844063766999,
8.567563376184,
8.443221321339
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_9_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1225337802811903959070265
|
12253378028119039590702653084848904191140099885697446295155043621897142822607550001676643392299367433054659112585348775132708632435688010886561754145126238
| 2025-04-16T21:30:02
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -99.705746
|
[
[
0.10057146,
-0.05014354,
-0.51358816
],
[
-0.14776362,
-0.1170237,
0.07053591
],
[
-0.08749865,
0.10826365,
-0.00831645
],
[
0.08856226,
0.17072223,
0.44755677
],
[
0.27170957,
-0.41101173,
-0.42640043
],
[
-0.14474817,
0.12279625,
-0.15702362
],
[
0.09466321,
-0.1737666,
-0.33853432
],
[
-0.08925973,
0.32711323,
0.05382556
],
[
0.15022756,
-0.17608297,
-0.2260707
],
[
-0.04240961,
0.15405178,
-0.19028025
],
[
-0.10797012,
-0.17196004,
-0.01022615
],
[
-0.0294972,
-0.25042464,
-0.00507923
],
[
-0.17942194,
0.12419245,
0.27753
],
[
-0.12217957,
-0.00552709,
-0.21273178
],
[
0.40347546,
0.22494355,
-0.07401744
],
[
-0.08700592,
-0.01013279,
-0.25796522
],
[
0.2241209,
0.26976287,
0.2818649
],
[
0.06247747,
0.09514421,
0.12490442
],
[
0.09324318,
-0.18125504,
0.10207315
],
[
0.0722218,
0.25975488,
-0.04190486
],
[
0.01569542,
-0.09738323,
-0.25162212
],
[
0.05904365,
0.37555507,
0.24841436
],
[
-0.02143083,
-0.10648264,
-0.26611815
],
[
0.0537194,
-0.61871115,
-0.08905956
],
[
0.19875719,
0.11769619,
-0.07617148
],
[
0.0788035,
-0.46965735,
0.19547341
],
[
0.01714959,
0.74911948,
0.34755763
],
[
-0.00899556,
-0.20704169,
-0.13409856
],
[
-0.0289345,
-0.26593265,
0.07523894
],
[
0.34926576,
-0.07644685,
0.06465332
],
[
-0.11321265,
-0.26244427,
-0.21382829
],
[
-0.05801027,
0.30448961,
-0.1615111
],
[
0.00346357,
0.15184512,
0.10217381
],
[
-0.260407,
0.07444909,
0.22682053
],
[
0.25065838,
-0.32080044,
-0.51546221
],
[
0.24014926,
-0.00774422,
0.54608665
],
[
0.02477893,
0.21538147,
-0.42931138
],
[
0.08964544,
-0.06773001,
0.62565285
],
[
0.13550838,
-0.17740673,
-0.33235921
],
[
-0.03787658,
-0.34295778,
0.20706663
],
[
-0.04580587,
0.09279395,
0.06106487
],
[
-0.31128328,
-0.13595743,
0.0110435
],
[
0.08593622,
0.47396102,
0.12203218
],
[
-0.32969944,
-0.14969022,
0.16842859
],
[
-0.16861487,
-0.23810371,
-0.1028857
],
[
-0.10290238,
0.33635303,
0.24952152
],
[
0.00634787,
0.00927286,
-0.07025738
],
[
-0.1512269,
0.04639263,
0.37156433
],
[
-0.00492504,
-0.18852868,
-0.27098295
],
[
-0.04628726,
0.28770593,
0.38394621
],
[
-0.15970723,
-0.07342098,
0.01413769
],
[
0.00508665,
0.08719239,
0.11364173
],
[
-0.18832498,
0.07899054,
-0.1869766
],
[
-0.09988291,
0.09582471,
0.06997381
]
] |
[
[
0.004330473713026484,
-0.0010566330316034032,
0.0012873894196322056
],
[
0,
0.004764647162426002,
-0.000010294145967355761
],
[
0,
0,
0.0032514600465202346
]
] | true
| null | null | null | null | null | 0.825997
| 0.354362
| null |
CO_6010760146088833895389416
|
6010760146088833895389416311859677106620742261955254613658601007454815970633241608071225277005639865049079589156248904793534293041705707782910999256746459
|
10230252167939838022791339510846169026531897611440802216087323845059068432513354008014282844367053312851066338307961874127778881810544511239120000003165845
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.115778439162,
0.006610329993,
0.420275117331
],
[
0.391901072571,
10.061868050838,
3.2299840583369996
],
[
10.126100308686,
0.05821819401299999,
7.129688097069
],
[
9.86368151646,
3.162832152405,
10.017949964166
],
[
10.074564407822999,
3.682436987298,
3.604953228111
],
[
10.137593852903999,
3.3755141226929997,
6.902634056282999
],
[
0.08779505154,
6.864637509387,
0.38587672828499997
],
[
0.22000165139999997,
6.834577470663,
3.4963813851
],
[
10.273676182791,
6.792561267426,
7.064540879081999
],
[
3.5300704230269995,
0.21429600109499997,
0.179249943636
],
[
3.3874497263039998,
0.05746772109,
3.47592328761
],
[
3.5242722486629994,
0.522617007036,
6.86466835074
],
[
3.624444963207,
3.3496690688789994,
10.166122104428998
],
[
3.486357945375,
3.424027570962,
3.8559401588249997
],
[
3.0772062760259997,
3.291450874866,
7.019049883406999
],
[
3.458014741968,
6.517857336255,
10.106176794648
],
[
3.09976158552,
6.8659636875659995,
3.4395818933249998
],
[
3.439263199344,
6.627231054444,
6.645591939929999
],
[
6.748262804067,
0.160775973189,
10.195174658954999
],
[
6.952740974457,
9.924593188635,
3.3281520849360002
],
[
6.709577466953999,
0.039497492742,
7.003649767808999
],
[
6.8901535887689995,
3.1262029054919993,
10.213432739931
],
[
7.022946174335999,
3.50090478354,
3.5447509070549996
],
[
6.768083513594999,
3.8282549042819998,
6.640215264057
],
[
6.772493827073999,
6.744859974785999,
10.236121695288
],
[
6.935973558876,
7.2374066626469995,
3.285673261404
],
[
6.9011433908879996,
6.452812922778,
6.3174296635589995
],
[
1.704478214898,
2.2040670116939998,
1.915834007007
],
[
1.4403117460019998,
1.8823711390019997,
5.083251240558
],
[
1.3680196145699999,
1.6815425287169998,
8.659994911124999
],
[
1.8942039381029998,
5.145304042794,
1.9193807626019999
],
[
1.5893680050509997,
4.905995704415999,
5.369839373085
],
[
1.535632087674,
4.87447584165,
8.705650394015999
],
[
2.1812135691209997,
8.427872607996,
1.2567748542989998
],
[
1.6053849477089999,
9.051001584459,
5.740562716596
],
[
1.633707590214,
8.543219268216,
8.363917922325
],
[
5.260660983465,
1.593295137333,
2.122758924735
],
[
5.342143838091,
1.7001501450269998,
4.795131320832
],
[
5.133419841438,
1.963535299647,
8.633810602428
],
[
5.184400597947,
5.211664353999,
1.612509300252
],
[
5.17672110105,
5.27983402458,
4.630674946185
],
[
5.442275430831,
5.241354296487,
8.474669220948
],
[
4.991313167264999,
8.081133556668,
1.5414919447439999
],
[
5.288356518459,
8.735155288386,
5.085626024739
],
[
5.073268922636999,
8.701363445949,
8.620487137932
],
[
8.609476774911,
1.4113208741819998,
1.772431996008
],
[
8.577895229439,
1.466218482522,
5.029176068298
],
[
8.354418785601,
1.7848096590119997,
8.080835423589
],
[
8.480786089293,
5.357595355944,
1.8952319832029998
],
[
8.663428581759,
5.189324933976,
4.879369336326
],
[
8.621864718366,
5.257288995537,
8.611090805718
],
[
8.520160216623,
8.49113850345,
1.43319767391
],
[
8.844816859203,
8.542335149429999,
5.403209717030999
],
[
8.575376518944,
8.422506212574,
8.586571930083
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_94200_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6791290781662938833203057
|
6791290781662938833203057618170795737629250435822026598788674828792882891302354466837541146292645353399357628221381968025222680485001473935696179504125704
| 2025-04-16T17:20:25
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -96.71469
|
[
[
-0.33525986,
0.1214071,
-0.20194391
],
[
0.31187253,
0.00551428,
-0.59511085
],
[
-0.06302258,
-0.22066452,
-0.503443
],
[
-0.38708405,
-0.10767696,
0.34353981
],
[
-0.24936342,
0.14269242,
-0.12908603
],
[
-0.47892015,
-0.52445959,
0.3083192
],
[
0.67995683,
-0.36217187,
-0.46061848
],
[
0.07467291,
-0.31798781,
0.03112276
],
[
-0.01268203,
-0.05077169,
0.08344524
],
[
-0.25454712,
0.2182483,
0.38712025
],
[
0.14101327,
-0.03306981,
-0.32958153
],
[
0.77910026,
0.41604059,
0.32165256
],
[
0.03824217,
-0.41487976,
0.20256982
],
[
-0.25312079,
0.54424875,
0.00209987
],
[
-0.29853139,
-0.09363868,
0.16985898
],
[
-0.36965785,
0.04471732,
-0.00403902
],
[
-0.16897121,
0.00957769,
-0.09002891
],
[
0.33463487,
0.18445054,
-0.00636088
],
[
0.02178519,
0.49168668,
-0.02690085
],
[
-0.18529521,
-0.54657758,
-0.471356
],
[
-0.05357021,
-0.25518394,
0.32813564
],
[
0.52690721,
-0.19015757,
-0.38670259
],
[
-0.5300434,
0.03147986,
0.32492488
],
[
0.29891559,
0.25835514,
-0.22877907
],
[
-0.22919314,
0.34172213,
-0.08920255
],
[
-0.04931334,
-0.45832924,
-0.06880951
],
[
0.28420025,
0.19786043,
0.51891931
],
[
0.29321738,
0.13447481,
-0.2632594
],
[
-0.34359324,
0.2521549,
0.00005251
],
[
-0.34311856,
0.12898969,
-0.01692314
],
[
0.17215106,
-0.67638892,
0.45977655
],
[
0.05502435,
-0.08258856,
0.17433832
],
[
0.17484217,
-0.19557622,
0.06386412
],
[
0.4611184,
0.3339925,
0.26878581
],
[
0.07526301,
-0.12449618,
-0.12619084
],
[
0.41975862,
0.29766021,
0.2752012
],
[
-0.23222727,
0.28464818,
0.31725086
],
[
-0.10186087,
-0.11906013,
-0.25871058
],
[
0.30116618,
-0.76573285,
-0.32202594
],
[
0.04603994,
0.03724331,
-0.18952395
],
[
-0.21062994,
0.14190305,
0.43245063
],
[
-0.28689918,
-0.23994708,
-0.10707909
],
[
-0.07651431,
0.08628337,
0.33533079
],
[
0.03403105,
0.70434811,
0.07842595
],
[
0.2039388,
-0.50325407,
-0.61598944
],
[
-0.0284371,
-0.18775922,
0.04531045
],
[
-0.0053208,
-0.1565135,
-0.27205393
],
[
-0.62098038,
0.2565909,
-0.01255435
],
[
0.03895879,
-0.1111915,
-0.18148649
],
[
-0.34622556,
-0.01481354,
-0.04194578
],
[
-0.05006105,
0.0143501,
0.17913342
],
[
0.36860259,
0.28398892,
0.06376398
],
[
-0.09182581,
0.44247916,
0.10628514
],
[
0.52085637,
0.34578234,
0.17802806
]
] |
[
[
0.0038518115043512193,
0.0005296692880066273,
0.0031583571650629348
],
[
0,
0.008546799149498612,
-0.000655007566816194
],
[
0,
0,
0.006066069847622133
]
] | true
| null | null | null | null | null | 0.939972
| 0.477174
| null |
CO_3794524293681286299662724
|
379452429368128629966272488360005292502496306950921913281428453359921430739179030785897638498526007925143724333360378209966710390210648064194916895606194
|
13191116435838426594383504027914363983023370346931642715596724729673507884459167383662836833081512847766009522196681571512688465186011531618618593618981252
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
2.6858911891619996,
7.325839102149,
5.969179385934
],
[
8.623530151428,
8.05288287732,
0.427718163855
],
[
6.215498991893999,
8.54768098395,
9.289086549168
],
[
2.048770518888,
7.215704630586,
1.240099962777
],
[
7.872820778054999,
1.8875216449529997,
3.084423152628
],
[
9.358654361085,
4.223404599368999,
3.615295361817
],
[
9.824112060561,
10.246689998916,
6.278754606897
],
[
9.813667122344999,
3.949615628337,
8.254451680076999
],
[
7.697055907308,
6.481197247988999,
4.546981794594
],
[
5.388642317963999,
5.934523985613,
6.006065644122
],
[
2.7790320752219997,
9.631291921605,
7.985833775898
],
[
1.5188955134459998,
5.377899246669,
3.8638355451929995
],
[
5.085440976621,
0.628372006473,
2.610761653254
],
[
1.090910057865,
2.8223436152849994,
5.456472733661999
],
[
1.6679209311419998,
9.645139689101999,
0.05839296168
],
[
5.576003537439,
4.2729563731889995,
9.088730839629
],
[
2.886123533289,
1.473435359124,
1.312433216013
],
[
6.739092641775,
3.6467843832299995,
6.064561410312
],
[
7.697138150916,
5.515071304361999,
8.167294016499
],
[
1.04418540807,
4.2710030874989995,
1.852609233357
],
[
7.8662721307679995,
8.263848012291,
6.666337890048
],
[
7.166255661276,
9.930319399841999,
4.7817872954339995
],
[
7.029001359975,
8.242063736622,
2.520190879944
],
[
4.368554287037999,
8.319979274751,
1.0647977123249999
],
[
5.494787974538999,
1.4395509926280001,
5.1011495057489995
],
[
1.3480035764729998,
1.8799038307619997,
7.983582357128999
],
[
0.09318200786399998,
7.985669288681999,
4.0875895612079995
],
[
9.291523016054999,
6.4815262224209995,
2.447508091374
],
[
0.047762975346,
1.6747779919589998,
0.43452382241699994
],
[
2.8487643743549995,
9.337353266613,
3.258964649706
],
[
2.5936035805349995,
0.909161964636,
5.190702514409999
],
[
4.803777180122999,
9.035765956077,
5.746854352607999
],
[
5.760208658457,
4.719148507490999,
3.3404989065869994
],
[
3.59312042901,
4.903024654077,
0.996504676332
],
[
4.286238715881,
7.052481910058999,
3.590930692947
],
[
7.4332492541969994,
2.354963471472,
9.011761102992
],
[
10.104244069859998,
5.392446084833999,
5.907095742345
],
[
9.257772295422,
9.740089934538,
2.403189067113
],
[
8.346019657133999,
4.584207307664999,
0.97808210814
],
[
2.272010512353,
3.495569229471,
9.713802821330999
],
[
4.4002283565689995,
1.161197501352,
9.250853551898999
],
[
4.328655856707,
2.962682051886,
7.071079245918
],
[
9.099833726708999,
10.128834908652,
8.727568315548
],
[
3.4040732155709996,
2.6993380190700003,
3.498201024927
],
[
6.300713650232999,
0.7243502970089999,
7.684750207461
],
[
0.46460442204299995,
7.870168421697,
7.746360950303999
],
[
5.762059139637,
3.000030930369,
1.325232377508
],
[
6.612581411769,
6.147411564921,
0.797649912639
],
[
0.30594622176,
6.0508164473249995,
9.922629622494
],
[
2.5998952165469995,
4.880047846091999,
7.206102689352
],
[
3.883255317132,
6.842503698383999,
8.679990388319998
],
[
6.699965245269,
0.1562628552,
0.615922380312
],
[
8.636000338491,
1.9268135286749999,
5.918003300855999
],
[
0.31670985395699996,
1.2709104744239998,
3.308166888192
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_98700_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1231000978472941478762823
|
12310009784729414787628237267428631354113521186619789795939536176719795155151789543572874409100740063590001835619877286391216909015862311108247777573700918
| 2025-04-16T17:24:18
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -94.729368
|
[
[
0.28251395,
0.07307146,
0.00546769
],
[
-0.13060695,
-0.49038163,
-0.28276821
],
[
-0.0030431,
-0.33438635,
0.43767755
],
[
0.28790336,
-0.22865582,
-0.16220198
],
[
-0.31550586,
-0.03122573,
0.02778902
],
[
0.124146,
-0.3971089,
-0.14201776
],
[
0.51536639,
0.13360603,
0.02063674
],
[
-0.1994279,
0.33869013,
-0.19956953
],
[
-0.54862933,
0.44108044,
-1.19639542
],
[
-0.13551214,
0.26388455,
0.40872847
],
[
0.23994028,
0.55090059,
0.40167086
],
[
0.06922538,
-0.23282764,
0.00320265
],
[
0.33996804,
-0.32552988,
-0.51821765
],
[
0.60948203,
-0.35796197,
0.39120467
],
[
-0.51037963,
0.40196845,
-0.08493899
],
[
0.7455526,
0.298524,
0.02537514
],
[
-0.71793726,
0.33679348,
-0.24573463
],
[
0.35964563,
-0.00265342,
-0.22841668
],
[
-0.32976495,
0.83811967,
0.20405088
],
[
-0.17841614,
0.04647172,
-0.28293746
],
[
0.26179773,
-0.57366118,
-0.21518743
],
[
0.05604639,
-0.35539973,
-0.22764722
],
[
-1.11221307,
0.01207438,
-0.42411237
],
[
-0.03801634,
0.24133082,
0.12393916
],
[
1.471212,
-0.26477919,
0.23734577
],
[
-0.72114243,
-0.30751048,
0.41001504
],
[
0.1652983,
-0.02572065,
-0.03298901
],
[
0.04729097,
0.14059921,
0.12274656
],
[
-0.04958552,
-0.13769842,
0.01310289
],
[
-0.41654461,
0.19393655,
0.04145212
],
[
-0.3378166,
-0.19259392,
-0.14195727
],
[
-0.0268243,
-0.09367938,
0.05769819
],
[
-0.2260343,
-0.29820262,
0.04746696
],
[
0.10333394,
-0.29358981,
-0.30803214
],
[
0.18202621,
0.52082095,
0.14418708
],
[
0.12273369,
0.17977955,
0.2652928
],
[
-0.10565414,
0.0517614,
0.32522742
],
[
-0.81550727,
0.01091135,
0.06229167
],
[
-0.10027202,
0.00986167,
0.54100841
],
[
0.01918163,
0.31250092,
-0.36877673
],
[
0.24844456,
0.24309693,
0.38650529
],
[
0.10296145,
-0.09205796,
-0.26535599
],
[
-0.12882956,
0.58753455,
-0.43687426
],
[
0.40077513,
-0.23515801,
0.19241169
],
[
0.32490532,
-0.51142053,
1.01830486
],
[
-0.01151474,
-0.29968505,
-0.10907374
],
[
-0.10833205,
-0.18858242,
-0.51851364
],
[
0.15783374,
-0.03161436,
-0.24212063
],
[
-0.5585476,
-0.13572501,
0.31915603
],
[
-0.45341997,
0.45196121,
0.21620897
],
[
0.32876011,
0.23339864,
0.27931381
],
[
0.41042125,
-0.32017097,
0.19099958
],
[
0.16384754,
0.1490215,
0.51330545
],
[
0.13886414,
-0.30371909,
-0.79994469
]
] |
[
[
0.01662586921702759,
0.0008868045454879728,
-0.0006213645343937851
],
[
0,
0.01770974108699215,
-0.0020376808009905023
],
[
0,
0,
0.0206171487033098
]
] | true
| null | null | null | null | null | 1.513574
| 0.564924
| null |
CO_9578978379826084475123627
|
9578978379826084475123627101338090444858197043116359310694742201258502691920434034597485102934685078550807810192687275075425051135887245173563156128073607
|
4195905070791099286133918891123227711012638856986681825871487911641789298271740786434572936232018350052267313109739451284794036599194565268907567369975232
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
2.700049144982,
9.586218148466,
7.884710854415999
],
[
9.609394578576,
4.80933257531,
1.8829980968599997
],
[
0.357899664628,
1.1052824630959999,
7.14558621006
],
[
8.13998905827,
2.333007941968,
6.768946888024
],
[
5.724488906176,
2.835087830912,
6.409955400136
],
[
0.058879050711999996,
4.947011488396,
6.685313226308
],
[
4.550232990045999,
4.771873111825999,
8.109140088342
],
[
6.664191409059999,
9.804414064144,
7.016463221066
],
[
5.778464677883999,
8.384825461492,
4.145097080924
],
[
8.101149927212,
6.352257503678,
3.095408273094
],
[
3.5502519175439997,
5.137663680924,
5.555921320497999
],
[
6.946139877456,
1.891127217314,
9.744790588482
],
[
3.917799329524,
2.9254411685100004,
4.362618051314
],
[
6.960621424149999,
6.9067746860999994,
8.39626975439
],
[
7.848511950514,
4.02753749282,
8.438513388886
],
[
0.707819093792,
8.417778672612,
9.482107837792
],
[
2.477972293898,
0.909061971942,
0.325522142136
],
[
1.359756688004,
6.756926906498,
1.889757475406
],
[
4.237385923392,
3.3636990250739998,
0.40622773238199994
],
[
2.163566897682,
6.691854240202,
7.469182772991999
],
[
3.3802451102960003,
8.91692056442,
1.543401360336
],
[
9.344657215024,
8.08554678026,
7.1069654436539995
],
[
5.191391310982,
7.672827662313999,
7.028006770624
],
[
2.440016547114,
0.403140850256,
3.2418515492579996
],
[
6.981534802411999,
7.53784853038,
5.53981196458
],
[
3.9628420018319996,
7.2444160664220005,
9.196655609297999
],
[
5.727089430668,
4.978068897309999,
3.712566333642
],
[
2.2913399961,
3.131011637036,
7.454185091666
],
[
7.2507883439939995,
5.107966088252,
5.937771617184
],
[
0.64626011326,
6.645987737615999,
4.80159055583
],
[
1.5742205532659999,
2.100677877906,
5.106387907358
],
[
1.8866408162819999,
8.87910377696,
5.556705448112
],
[
9.18312692654,
3.617944959664,
4.414956088132
],
[
3.556505087124,
5.348464975432,
2.268778957282
],
[
5.412048791828,
9.1256573204,
9.514376177958
],
[
6.738425465073999,
4.326865802382,
0.7971997161219999
],
[
9.187811840892,
9.798587698201999,
4.9436863902859995
],
[
8.924136523602,
7.4078024544479995,
0.8263414714979999
],
[
3.467253498452,
7.40608531423,
3.697082294682
],
[
9.616491429766,
0.9412409811139999,
2.3391618548879998
],
[
8.161100949851999,
9.5594089246,
8.885634865187999
],
[
1.6273824203619998,
4.673877011408,
4.10555322758
],
[
7.334709850023999,
2.5128312328899995,
2.8155739715559998
],
[
2.05277661379,
5.013066795626,
9.702080447683999
],
[
4.787932839414,
1.4974356010899998,
1.548096200354
],
[
7.143680482188,
9.602565720368,
1.972398570522
],
[
0.424093931182,
8.601006466972,
3.238159201506
],
[
1.753934661862,
2.9542057485779996,
2.19550769087
],
[
7.131749831656,
0.972427423686,
4.526709161626
],
[
9.792195569298,
5.543603568992,
9.034400747195999
],
[
4.15463564595,
0.237392153722,
5.342995933466
],
[
9.700532043788,
2.703136027108,
9.605473940506
],
[
5.743556110561999,
6.705650915942,
0.9804672131459999
],
[
4.53012359073,
1.671551634062,
8.686406897236
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_58000_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1234851920099637335075723
|
12348519200996373350757233632300743361823288563592797338164151361939909785915580509822346369580612690890314194715934885620906459583800043287175202428394725
| 2025-04-16T17:32:29
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -3.797287
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0009943932518528984,
0,
0
],
[
0,
0.0010042808945723944,
0.0002471367418919711
],
[
0,
0,
0.0009843900351089183
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2474347152470301390032325
|
2474347152470301390032325488577242668908489949675294176786755035772981428181177643268886839935875246143500665597013473932022908538295234515295892847289765
|
2474347152470301390032325488577242668908489949675294176786755035772981428181177643268886839935875246143500665597013473932022908538295234515295892847289765
|
[
[
3.426817,
0,
0
],
[
-0.068536,
3.426132,
0
],
[
0,
0,
3.426817
]
] |
[
[
0,
0,
0
],
[
1.6791405,
1.713066,
1.7134085
]
] |
[
true,
true,
true
] |
Li2
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Li_1x1x1_cell_mode_6_strain_-0.01"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6918973794453394498921518
|
6918973794453394498921518124440339805311810610761257547466526844008863709565736196999753995656735447999692656357890085928856977425043063395512605283938898
| 2025-04-16T15:44:18
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.889189
|
[
[
-0.25815196,
0.2207612,
0.0393873
],
[
0.25264932,
0.74515553,
0.05691199
],
[
-0.21793135,
-0.31655718,
-0.1686531
],
[
-0.47151421,
-0.31233195,
-0.49456451
],
[
0.7300152,
-0.31441835,
-0.27556629
],
[
-0.17070513,
0.20646152,
-0.12951556
],
[
0.07526304,
0.02267797,
-0.13874538
],
[
0.45152265,
-0.06832692,
-0.89953326
],
[
0.45334489,
0.01617152,
0.4433057
],
[
-0.29003546,
-0.11829505,
0.08947694
],
[
-0.25287639,
-0.18005131,
0.24535148
],
[
0.12725863,
0.5490683,
-0.15220995
],
[
-0.16408866,
0.52870662,
0.50846177
],
[
0.15005435,
0.3275355,
-0.30155506
],
[
-0.08696494,
-0.19431335,
-0.11368754
],
[
-0.39280156,
0.20727959,
0.23840374
],
[
0.68351624,
-0.20059683,
0.31976021
],
[
-0.82603706,
0.15577459,
0.34467842
],
[
-0.9433531,
-0.21544593,
0.55665684
],
[
-0.28312542,
0.214799,
0.21796469
],
[
0.18472731,
-0.10767527,
0.53698323
],
[
-0.34179566,
-0.50841424,
0.26035081
],
[
0.0957029,
-0.23383913,
-0.25253965
],
[
0.08724697,
-0.12316708,
-0.30418075
],
[
0.04699947,
-0.4066915,
0.37716556
],
[
-0.20253773,
0.06515403,
-0.0304308
],
[
-0.00463616,
0.255555,
0.04403218
],
[
0.34185867,
0.10500445,
-0.04612441
],
[
-0.03840069,
0.0514119,
0.46930087
],
[
0.40408124,
-0.0828744,
-1.1895949
],
[
-0.08124912,
-0.05069507,
-0.37915464
],
[
-0.58478392,
-0.51974445,
0.22851093
],
[
0.13098616,
-0.40238249,
-0.02480829
],
[
0.57642766,
0.45941168,
0.53087184
],
[
0.29176785,
-0.05094068,
0.05613646
],
[
0.38475422,
-0.34608765,
-0.15067267
],
[
0.29071251,
-0.33592189,
-0.06200506
],
[
-0.47319663,
0.10307778,
0.5244943
],
[
0.15097717,
0.53503888,
-0.11239888
],
[
-0.14136825,
-0.09737169,
-0.07057901
],
[
-0.01071419,
-0.61053475,
0.12278762
],
[
-0.2034928,
0.04311388,
0.16011654
],
[
0.41443956,
0.14315804,
-0.29094633
],
[
-0.01159434,
0.18694243,
0.06500737
],
[
-0.1442071,
0.04835819,
0.065854
],
[
-0.08867118,
-0.07888447,
-0.18472879
],
[
0.16111647,
0.03449702,
-0.17513298
],
[
-0.05468765,
0.36132929,
0.10722129
],
[
0.54334351,
-0.06984103,
-0.22071206
],
[
0.10401817,
-0.16327238,
-0.02693799
],
[
-0.38434679,
0.34569979,
0.49088716
],
[
0.06916896,
0.15475149,
-0.03865904
],
[
-0.43801301,
0.14334212,
-0.6676322
],
[
0.35932733,
-0.12156228,
-0.19881013
]
] |
[
[
0.017090001155008742,
-0.0017619766094142723,
-0.0003608212119031815
],
[
0,
0.016958935243002644,
-0.0008512482346166065
],
[
0,
0,
0.016476221040361345
]
] | true
| null | null | null | null | null | 1.259081
| 0.511583
| null |
CO_1226576867301847494854466
|
1226576867301847494854466972456906137978865228248749769257597727637735215792562367959401375614983012111052163855970710918547313367434917931978164223350799
|
6289252000585901067507125330708061658574269456725511373751552157617181753877375661425707200666032205480717914307215073094999316838151544807556242843722032
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
0.05866068606,
7.165199326076,
5.904540487415999
],
[
0.34506577849,
1.5915706174339999,
9.146471442002
],
[
3.085621566418,
6.790823055888,
4.6260650782859996
],
[
5.142854804241999,
2.929341955248,
8.629552682388
],
[
1.808644932854,
7.88251728223,
2.77079929223
],
[
5.250756719328,
7.102846292264,
2.69705159385
],
[
7.568181365676,
4.6170525735579995,
2.215339171538
],
[
7.310650035639999,
5.422024086158,
6.661749695224
],
[
6.294321391236,
1.104786179796,
3.665459122806
],
[
4.407849311275999,
9.397302947488,
3.936479432936
],
[
6.155610208886,
2.866621671794,
6.002169338192
],
[
2.764059765016,
1.5963051601159999,
6.728172252096
],
[
3.3658131919320002,
4.92030152119,
2.4187656962079997
],
[
7.9352622713539995,
1.1340073405,
7.435892089228
],
[
2.333007941968,
3.767157496642,
8.658416519116
],
[
9.627955573996,
6.949425272901999,
1.448889168684
],
[
1.5507662045079997,
4.020470418627999,
4.884628677586
],
[
0.870490833866,
9.450008233948,
7.553987663296
],
[
5.727069579335999,
5.706434119722,
8.111611579176
],
[
9.145002443433999,
6.507921723556,
8.39542607278
],
[
4.366618094712,
9.799183238162,
1.284341477736
],
[
7.50499457592,
9.466316103186,
1.776317038692
],
[
9.605801487484,
4.544327218776,
0.49543961839
],
[
6.172364733094001,
2.372998450282,
1.5648904272259998
],
[
4.258874990282,
2.9244088992459996,
3.448305402058
],
[
1.2762719112779999,
3.2545564017379998,
2.260252810188
],
[
3.311241880264,
2.227458409724,
0.83896691865
],
[
7.6030899329979995,
6.923122258002,
3.936310696614
],
[
3.81716300195,
7.906378583294,
7.455336468922
],
[
2.137402842106,
8.985447362484,
5.920699471664
],
[
1.45152939584,
0.17629967949199998,
1.4064668721999998
],
[
0.31096119011400003,
1.85475957709,
5.246697121934
],
[
2.348591237588,
1.2896120063819998,
3.7905026630739997
],
[
6.537778126884,
8.067015561838,
7.654921760850001
],
[
7.525630035533999,
3.5348075812479998,
9.075294491115999
],
[
3.9440427904279995,
4.613677847118,
6.223769757307999
],
[
9.632253387374,
4.177127205106,
7.151779825644
],
[
2.137154700456,
6.034308644699999,
7.005207515822
],
[
1.306892590888,
7.651983763713999,
9.394900936315999
],
[
2.140340839242,
5.54184672611,
0.482496549926
],
[
8.740680438924,
9.570575298849999,
9.499914482596
],
[
5.771308272698,
4.8717352374519995,
4.015448031632
],
[
6.741135171892,
6.759467876993999,
0.5861800569619999
],
[
8.970578714816,
1.787632297932,
2.033788814732
],
[
5.199629613762,
0.29435555089599996,
6.420903409734
],
[
3.164778752768,
0.228171210008,
8.919084359608
],
[
3.945372829672,
7.393936299046,
0.307169585702
],
[
5.061633079364,
4.52287785455,
0.632632173842
],
[
8.066697940526,
3.517298706424,
4.59796551784
],
[
5.983757227761999,
0.505275953396,
9.30129198027
],
[
9.811044409032,
9.140257975086,
3.402230460486
],
[
7.823340461538,
9.158144025218,
5.482808864741999
],
[
0.300271247832,
5.655952182446,
3.9841226297359995
],
[
5.31340752312,
7.282371813206,
5.5422933810799995
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_35700_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1240951771044847044464654
|
12409517710448470444646544363232375583364515650592247138526151666667325333413656094839502743989451942246279184722604416483135650871774200244933477787131684
| 2025-04-16T21:43:25
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.211317
|
[
[
0.27451099,
-0.0481051,
0.07200506
],
[
0.13551686,
0.22815495,
-0.26485076
],
[
0.15304848,
-0.01619904,
0.35706879
],
[
-0.0740341,
0.12578865,
-0.23552135
],
[
-0.22920304,
0.11673246,
-0.13196668
],
[
-0.18674726,
0.06106158,
-0.22959805
],
[
-0.22095378,
0.23568848,
0.26159237
],
[
-0.38603381,
0.12773929,
-0.04152954
],
[
0.03593768,
0.30085953,
-0.02786146
],
[
-0.06398744,
0.11152746,
-0.09003898
],
[
0.00807336,
-0.04881818,
-0.01873139
],
[
-0.22970256,
-0.02780593,
0.08747613
],
[
-0.17624515,
0.03700799,
-0.65250898
],
[
0.15728818,
0.03625799,
0.23620156
],
[
-0.04783479,
-0.12657186,
-0.22310538
],
[
-0.39030372,
-0.55195557,
0.36950671
],
[
0.11501954,
-0.1837419,
-0.21704601
],
[
0.19110221,
-0.08226447,
0.16775797
],
[
-0.38153641,
0.39049165,
0.23695778
],
[
-0.06161019,
-0.01400701,
0.05222892
],
[
-0.10371763,
0.30392894,
0.09360192
],
[
-0.23411724,
0.18638649,
-0.03679543
],
[
0.0423992,
0.08651819,
0.1250407
],
[
0.19764702,
0.06698776,
-0.16173148
],
[
-0.35644855,
-0.13768333,
-0.0714262
],
[
0.24291581,
0.16145165,
-0.10715364
],
[
-0.28102977,
-0.11539037,
-0.24929402
],
[
-0.40093475,
-0.51965268,
0.29484047
],
[
0.10628627,
-0.06051095,
0.32071441
],
[
-0.00358908,
0.08004992,
0.00177319
],
[
0.26022292,
-0.02265326,
-0.17135903
],
[
0.16624438,
0.08231782,
0.17821004
],
[
0.4593083,
-0.18178338,
0.20223334
],
[
0.16515734,
0.31902519,
-0.14230559
],
[
-0.049089,
-0.01905893,
0.09214589
],
[
0.06720303,
0.20828815,
-0.19510333
],
[
0.02720624,
-0.05808911,
-0.2839995
],
[
-0.15014045,
0.2064473,
0.07325974
],
[
0.01051641,
-0.35165686,
0.30295902
],
[
0.32803331,
0.55892068,
0.05762692
],
[
-0.06195381,
-0.07022528,
0.13898179
],
[
0.00396435,
0.02379306,
0.16235903
],
[
0.0757369,
-0.14017311,
0.13321231
],
[
-0.06781249,
-0.02776386,
-0.27301443
],
[
0.19671743,
0.19460223,
0.00451595
],
[
-0.09959325,
-0.21954574,
0.1396915
],
[
0.04764657,
0.1589943,
-0.13990088
],
[
-0.05875949,
-0.10905363,
0.15904988
],
[
0.01738082,
-0.05315969,
-0.0194393
],
[
0.2027354,
-0.10179669,
-0.11864417
],
[
-0.03976103,
-0.39965328,
-0.0891947
],
[
0.10156611,
-0.24884974,
-0.07318138
],
[
0.02586368,
-0.28276469,
0.01140285
],
[
0.53988999,
-0.19008808,
-0.06711257
]
] |
[
[
0.003144199680984385,
-0.0005842259947174983,
-0.0002800824104997451
],
[
0,
0.003520682643080545,
0.00011438243925223054
],
[
0,
0,
0.0036544871670118437
]
] | true
| null | null | null | null | null | 0.770407
| 0.319763
| null |
CO_5578592754053004592167753
|
557859275405300459216775347858911621155690574928731933433776589129081319661016705419918469796696767956953827723999167973996501766939074680411612383867410
|
5754487336923758494808729696397021816601880804308854574191518666325338976460321676236723734700841852904261288030175738553590747519706729014073608402676266
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
9.948341030444999,
0.00431778942,
0.017188914072
],
[
0.009992598371999999,
10.21588976772,
3.517898369043
],
[
10.1930671665,
0.19686035619899997,
6.347376617321999
],
[
0.076342629126,
3.4052760283379997,
0.09869232959999999
],
[
0.025392713969999998,
3.189746373123,
3.6240440256179998
],
[
0.304208825541,
3.2992640176259997,
7.055298753632999
],
[
10.192049401851,
6.834351300741,
10.086417767826
],
[
0.272205781578,
6.772473266172,
3.9392323728269996
],
[
10.154895851936999,
6.502714231931999,
6.746299237925999
],
[
3.4502530014629995,
10.121124570402,
0.11945884061999999
],
[
3.3811066880369998,
10.150022918163,
3.254317885854
],
[
3.60206442138,
0.20366601476099996,
6.740490783111
],
[
3.668620061154,
3.534665784624,
0.178787323341
],
[
3.4180443484799996,
3.5107431751469997,
3.1896127272599997
],
[
3.3318530472959997,
3.5569435219409997,
7.295121114561
],
[
3.7128774027089997,
7.361738437041,
9.99187874043
],
[
3.3300642488219996,
7.005788101617,
3.604418644659
],
[
3.0363723246539998,
6.825397027919999,
6.633923628044999
],
[
7.075140024062999,
9.969549600857999,
10.046303448023998
],
[
7.014033023319,
0.085687559085,
3.2939593049099996
],
[
6.854953324545,
10.236409547916,
6.751758157407
],
[
7.135167577451999,
3.28645457568,
0.052954603100999996
],
[
6.772606912034999,
3.412554587646,
3.238619637177
],
[
6.487314116334,
3.3056173363439996,
7.039281810975
],
[
7.261771331516999,
7.085389633709999,
0.076784688519
],
[
6.525135895562999,
6.6470106421679995,
3.6212477429459997
],
[
7.119541291932,
6.977126204229,
7.0593389708759995
],
[
2.0461387234319997,
2.0573032932179998,
1.4279854852529998
],
[
1.944845439729,
1.755921591702,
4.81063424094
],
[
1.707737117865,
1.371802820538,
8.656797690864
],
[
1.424654619129,
5.187289404677999,
1.8940908531419998
],
[
1.7025352096589998,
4.790936896823999,
5.0469098462729995
],
[
1.481166258276,
5.3562588973139995,
8.617988988338999
],
[
1.4014310803199999,
8.164035113531998,
1.7612777066729999
],
[
1.800960247533,
8.785118280246,
5.19512310834
],
[
1.4501604180599998,
8.527150923303,
8.512655487393
],
[
5.177327647658999,
1.6492927539299997,
1.8181080398009999
],
[
5.222756960628,
1.590025953915,
4.927759419182999
],
[
5.104048592931,
1.7994284603339998,
8.634540514448998
],
[
5.049726689847,
5.018731130082,
1.6106485386209999
],
[
4.989986989086,
5.03423405019,
5.197878269207999
],
[
5.267415239772,
5.364524379918,
8.475604741989
],
[
5.304527667882001,
8.628516170163,
1.7144502523679999
],
[
5.217154114833,
8.558979199599,
5.322991357877999
],
[
5.0394770802,
8.538819235187999,
8.219539268481
],
[
8.742238519125,
1.84513534548,
1.7173287786479998
],
[
8.320945637145,
1.7654001675239999,
5.202638118021
],
[
8.641500379776,
1.8048770993639998,
8.301937083245999
],
[
8.700582131673,
5.301464093484,
2.022144150798
],
[
8.195925072534,
4.902572314233,
5.406766753077
],
[
8.564643728099998,
5.211427903625999,
8.677584762786
],
[
8.60206456974,
8.549480062874999,
2.031818055189
],
[
8.452401764082,
8.664477187761,
5.060480041592999
],
[
8.526174280458,
8.792468802711,
8.264978861901
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_51000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_6986776410049606768805841
|
6986776410049606768805841203859789860670002295197299063063558270957319222091989498867162544871216504119332524226334253024265305828273915647825408020942634
| 2025-04-16T15:44:05
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -92.877375
|
[
[
-0.12392687,
-0.14854181,
0.29210751
],
[
0.43551374,
0.41866275,
0.12743765
],
[
0.14305301,
0.25832792,
0.26162887
],
[
-0.01834284,
0.48701627,
0.30528548
],
[
0.41104543,
0.54683613,
0.20197961
],
[
0.75295256,
-0.06323332,
0.88319535
],
[
0.3998855,
-0.36895913,
-0.04938971
],
[
-0.29485554,
0.05328792,
0.49600669
],
[
0.12646303,
-0.33346415,
-0.7845906
],
[
-0.84401477,
0.86507319,
-0.45477497
],
[
-0.17422515,
-0.31362894,
-0.49293104
],
[
0.57061869,
-0.09712055,
-0.28124159
],
[
0.59856441,
-0.4748192,
0.16057127
],
[
0.51053787,
0.07806368,
0.38371316
],
[
0.11660096,
0.99732688,
0.14785151
],
[
-0.27382777,
-0.21217633,
0.421441
],
[
-0.6569605,
-0.23976197,
-0.20605176
],
[
-0.76710237,
-0.05692797,
-0.24446213
],
[
-0.87723362,
-0.11707085,
-0.46785489
],
[
-0.01449871,
-0.26907644,
-0.34081344
],
[
0.28583733,
-0.01089233,
0.38730861
],
[
-0.29322732,
0.49390958,
0.00327088
],
[
0.07599034,
0.3487272,
0.13833179
],
[
0.37261212,
0.24186889,
0.01897387
],
[
-0.31126027,
-0.31285693,
-0.16582786
],
[
0.46741674,
-0.21503835,
0.0066503
],
[
-0.47274477,
0.07439602,
-0.38042284
],
[
-0.75348971,
0.37876471,
-0.35935653
],
[
0.09127413,
-0.51719234,
0.21006808
],
[
0.19039633,
-0.20138593,
0.0550021
],
[
1.1114819,
-0.35977519,
-0.11852435
],
[
0.18124401,
0.03796733,
-0.36602682
],
[
-0.86931861,
-0.48435896,
0.01306339
],
[
0.07648607,
0.96214535,
0.54730558
],
[
-0.47776438,
-0.24353801,
0.20842036
],
[
0.10616603,
-0.08186933,
-0.35982154
],
[
-0.44028545,
-0.86694677,
0.70332785
],
[
0.3632597,
1.08387202,
-0.52678886
],
[
-0.77668004,
-0.53521293,
-0.78996426
],
[
0.10655249,
-0.2298191,
-0.53849162
],
[
-0.03088049,
0.43447693,
-0.25032588
],
[
0.03211645,
0.45091058,
0.14207496
],
[
-0.12162897,
-0.50009992,
-0.28821658
],
[
-0.2940672,
0.19053324,
0.34901192
],
[
0.33350814,
-0.20005185,
0.99130066
],
[
0.87031279,
-0.4810939,
0.34587919
],
[
-0.44124831,
-0.40865069,
-0.52165619
],
[
0.48305279,
0.41501052,
0.01219592
],
[
0.18040361,
0.60520071,
-0.50582806
],
[
0.09483454,
0.61720088,
-0.00680362
],
[
0.07950398,
0.09802009,
0.26225083
],
[
0.09629706,
-0.51124523,
0.33307714
],
[
-0.0337022,
-0.147009,
-0.62002356
],
[
-0.30269585,
-1.1357814,
0.71145714
]
] |
[
[
0.019073133013725724,
-0.002529644832775231,
-0.0007485785115258624
],
[
0,
0.01885572039798922,
-0.0003379387721496329
],
[
0,
0,
0.019921955872794123
]
] | true
| null | null | null | null | null | 1.373971
| 0.711957
| null |
CO_8862067720744277284507101
|
886206772074427728450710189930159326936189817156624142959237213830364644268154522572720123172123404509400267500643313086897252414718850792689577000900509
|
1444623091691763610784439770833319366711126670743188376791356242154188594338140839782879562284778150059609443778372975455956308133181381063347279514895575
|
[
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] |
[
[
7.148474578866,
0.6266271459119999,
9.913655944139999
],
[
3.623026900656,
5.0250470744880005,
8.278203957319999
],
[
2.740704672918,
7.63348232229,
6.4875046285939995
],
[
8.09443025133,
8.476548540998,
2.744784121644
],
[
3.468305619048,
4.412315860975999,
4.317456271014
],
[
6.74091680724,
6.61282608751,
7.378184267103999
],
[
5.45390532535,
5.58249232838,
0.35947784552199996
],
[
1.413821790706,
3.1367288206520003,
8.161180355179999
],
[
3.1332151348879997,
2.083010192426,
3.353703879412
],
[
0.034978046984,
6.442283294298,
7.9251380920339995
],
[
7.384536693344,
8.6526993355,
5.499136585312
],
[
9.321212791932,
1.102384168624,
1.982622006502
],
[
5.3032436411359996,
6.609232996418,
2.940954984468
],
[
4.6067298809179995,
9.79271170393,
1.266227137286
],
[
0.871860575774,
9.867322935252,
3.881600425622
],
[
1.9468796832359998,
8.520529167044,
9.17503750875
],
[
1.51882541132,
2.9414016394380003,
5.138547065198
],
[
7.138112183562,
7.5623649254,
0.32174046339
],
[
5.257158773898,
6.295661356146,
5.776707835002
],
[
2.044250466696,
9.6105261045,
1.994373995046
],
[
6.9088888529579995,
0.753129759082,
7.247612130874
],
[
6.828054229054,
3.1734140821879997,
8.03199781219
],
[
8.910756725834,
5.845919504019999,
5.276841369576
],
[
3.2339209421239996,
4.638442383788,
1.44631842119
],
[
5.181167875002,
9.035671232443999,
7.037753774635999
],
[
4.16649681682,
7.772749341936,
9.11354800788
],
[
5.889810799072,
2.138524442364,
5.593867141615999
],
[
5.5791275276059995,
3.2742290717499998,
2.77342959372
],
[
3.275985914632,
0.8196317212819999,
5.5300550349019995
],
[
9.253906850785999,
1.8202778134059998,
9.055998996412
],
[
3.335132958326,
3.0587527885559997,
6.880213603883999
],
[
8.732531467138001,
1.19956636443,
5.434133398678
],
[
1.156012542022,
3.590540195838,
1.5802255811959998
],
[
4.713470493082,
2.643175078802,
9.881060056996
],
[
1.13509916376,
5.435572620248,
3.253375247484
],
[
2.176480189148,
1.5805034998439997,
0.402455979302
],
[
0.216319964804,
8.325092803504,
5.074218823851999
],
[
9.192417349916,
8.477024972966,
0.16110348484599998
],
[
4.73930700168,
0.8177855474060001,
8.805187342258
],
[
9.049954265817998,
3.46931803698,
3.8814217636339996
],
[
7.601710265424,
3.1466147839880003,
1.221869335932
],
[
4.671782695882,
8.806477678838,
4.102496122452
],
[
8.199751493255999,
5.987201433864,
2.5728715865239997
],
[
9.239167236776,
3.46723364712,
6.6296600170460005
],
[
0.428183305574,
6.959410492898,
1.1522407889419999
],
[
1.3182177757940001,
5.562402780395999,
9.462861971418
],
[
3.400642353926,
7.492011804792,
1.816783978974
],
[
2.260441397842,
7.176097707344,
4.061751263522
],
[
1.6141912102479998,
0.23930780725999998,
7.60742744904
],
[
8.761018128558,
4.504515372449999,
9.501462886492
],
[
6.749820129642,
4.429437634826,
4.615801939642
],
[
9.107880452594,
9.449899051622,
7.410948890569999
],
[
1.640136901172,
5.3441473107220006,
6.493698244177999
],
[
7.117764568262,
1.5355997868599998,
2.9488359632720003
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_60700_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1251337703311587540674467
|
12513377033115875406744673335736792300004959580829845372290359938757151902366373602301608921753136781579777368378232276274846419211566470306728368422169163
| 2025-04-17T17:35:57
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -98.500032
|
[
[
0.01753118,
0.23068731,
0.02351113
],
[
0.15147285,
0.02504685,
-0.14370452
],
[
0.0186933,
-0.22242518,
-0.14846748
],
[
-0.11201916,
0.25664536,
0.10048027
],
[
0.29938829,
0.12830215,
-0.08951438
],
[
0.22856091,
0.09175355,
0.14680742
],
[
0.14599446,
0.06154731,
-0.11531505
],
[
0.02688464,
-0.0618161,
-0.35854758
],
[
-0.11709384,
0.02376814,
0.00119821
],
[
-0.49043072,
0.29090008,
-0.01926478
],
[
-0.05644513,
-0.03348898,
0.15698425
],
[
0.41151404,
0.17652046,
0.13593457
],
[
-0.03876284,
0.00096787,
0.08998515
],
[
-0.04544005,
0.25945371,
0.07099429
],
[
-0.16826392,
0.01410597,
0.16307387
],
[
-0.00371141,
0.02670971,
0.41943864
],
[
0.13142657,
-0.12584126,
0.3678716
],
[
0.32407649,
0.10319757,
-0.19194637
],
[
0.33644708,
0.02196788,
-0.10301439
],
[
-0.14325069,
-0.13014314,
0.00685677
],
[
-0.05616885,
-0.0455498,
0.00824818
],
[
-0.28874156,
-0.27622682,
0.21348251
],
[
0.01947283,
-0.12677015,
-0.05044414
],
[
0.06609144,
0.23218087,
0.07848349
],
[
-0.01880845,
-0.06938321,
0.29255198
],
[
-0.03765539,
-0.24049819,
0.19436613
],
[
-0.03645932,
-0.01149265,
-0.00882172
],
[
0.00486098,
-0.07810077,
0.0115826
],
[
0.00408566,
-0.21295025,
-0.07048123
],
[
0.02303304,
-0.16302101,
-0.0338946
],
[
-0.23150955,
-0.12647261,
0.06671229
],
[
-0.21188733,
-0.0599309,
-0.17279372
],
[
-0.26278188,
0.03365018,
-0.0202191
],
[
-0.08632879,
0.01693284,
-0.04416757
],
[
-0.00111788,
-0.13368055,
-0.02845414
],
[
0.23164971,
-0.43548864,
-0.06379958
],
[
0.15539236,
-0.04858552,
-0.08928812
],
[
0.04598231,
0.05928048,
0.24563141
],
[
0.11884408,
0.26890928,
0.19054262
],
[
-0.01897031,
-0.01082628,
-0.22894618
],
[
-0.16870333,
-0.12604096,
-0.0716803
],
[
0.07170076,
-0.02770003,
-0.16383158
],
[
-0.1390215,
0.03124531,
-0.41542016
],
[
0.19822312,
0.01985381,
0.09327901
],
[
-0.02212026,
0.10587965,
-0.01572072
],
[
-0.28944879,
0.04173394,
-0.00677403
],
[
-0.06669942,
0.10037477,
-0.20175692
],
[
0.15591997,
0.02314322,
-0.13519425
],
[
-0.14378052,
-0.08083983,
-0.23546097
],
[
0.10859343,
0.15957544,
0.11255302
],
[
0.0445414,
-0.04878887,
-0.05059496
],
[
-0.06313181,
0.1631455,
0.03057952
],
[
-0.02162818,
-0.07141752,
0.0563696
]
] |
[
[
0.0018975922070825916,
0.0008660791712883294,
-0.00008543471938296805
],
[
0,
0.002154220455592857,
-0.00015774906256827087
],
[
0,
0,
0.0003614649861204616
]
] | true
| null | null | null | null | null | 0.57054
| 0.25059
| null |
CO_8490702292207529959993973
|
8490702292207529959993973816702331967534105081703515576547710402359881051856355044717895338945912538800651076620443006521617033511662554473356621382105005
|
4314334466584060484531908394612226856218519396397764384200937429760516133113774811494062443621123390473568448642373279774387125749515084428957816001292030
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
0.087414674853,
9.816401722311,
0.07398840584699999
],
[
10.043538006704999,
10.132803162738,
3.6172486475069996
],
[
10.231659979554,
0.18845094728099998,
7.229593519887
],
[
10.159316445866999,
3.0031150656689998,
10.165659484133998
],
[
9.679147421009999,
3.088730661597,
3.6491694478619996
],
[
9.939222270407999,
3.2431019138129997,
6.976488816267
],
[
9.855621642875999,
6.521722785830999,
10.249126465802998
],
[
9.982626334529998,
6.958271857095,
3.7191587582699994
],
[
1.5538696077479999,
8.313482029719,
8.523131266961999
],
[
3.5353751357429997,
10.026287409926999,
0.022637553101999996
],
[
3.693909970614,
10.270509803882998,
3.1575788419439994
],
[
2.8938749933429997,
10.128680701887,
6.735258033551999
],
[
3.266541342093,
3.437135145987,
10.259622806273999
],
[
3.300158416863,
3.311137938531,
3.362385986766
],
[
3.274467569814,
3.491261720502,
6.620332871823
],
[
3.072538951272,
6.557981936508,
10.058187649379999
],
[
3.3551691101639998,
6.554527704972,
3.132011360307
],
[
4.643597473091999,
8.213350436978999,
8.668445441847
],
[
6.155512560309,
10.266510708443999,
0.28062547094699997
],
[
6.770746150403999,
0.056203225616999995,
3.548996733318
],
[
7.103678556038999,
3.508522597731,
10.140492940085998
],
[
6.880027344534,
3.625956189504,
3.458929702107
],
[
7.003361915181,
3.667725661917,
7.153158366702
],
[
6.8551794944669995,
6.433742686173,
9.911876270748
],
[
6.816792290432999,
6.964491529949999,
3.3866067293219997
],
[
6.799397767340999,
6.997810471641,
6.814530591212999
],
[
1.6244860256669997,
1.553633157375,
1.7508533293589998
],
[
1.5237992885729998,
1.7432149542659998,
5.072518449714
],
[
1.8193108525679997,
1.756702905978,
8.657949101376
],
[
1.264156218117,
5.018833934592,
1.826887544955
],
[
1.5859857366719998,
5.159254614801,
4.992608504091
],
[
1.674911637822,
4.900413419523,
8.577247561025999
],
[
1.8461428296779998,
8.310685747047,
1.771599279477
],
[
1.710574522341,
8.389505964864,
5.031345243459
],
[
3.161824668207,
6.733099138841999,
6.815589477666
],
[
5.074070797815,
2.243852357064,
1.6650218439599997
],
[
4.943077291173,
1.8308352381389998,
5.246823496418999
],
[
4.890934843700999,
1.8534111085349998,
8.350872030005998
],
[
5.0481949026479995,
5.009139469299,
1.3554569034479997
],
[
5.1415208368259995,
5.171447229686999,
5.293106086820999
],
[
4.9598035849499995,
5.1157888679729995,
8.439982979274
],
[
5.034871438152,
8.136761077029,
1.6452730975889998
],
[
4.944352067097,
8.410190232276,
5.383347885699
],
[
6.226540196267999,
10.136082626607,
7.022329347276
],
[
8.435788555265999,
1.394358130032,
1.6815116873639997
],
[
8.371217042535,
1.436507979132,
5.537482687541999
],
[
8.24759461926,
1.178931279327,
8.968521526085999
],
[
8.356947776546999,
5.135558175246,
1.938522962364
],
[
8.540556631406998,
5.219210205033,
5.309256675342
],
[
9.955568187497999,
6.534388301462999,
7.151338726875
],
[
8.292921127719,
8.558393213892,
1.6009026710729999
],
[
8.548287530559,
8.5934289909,
5.481094413807
],
[
8.24348243886,
8.691309164870999,
8.656530399138
]
] |
[
true,
true,
true
] |
Li53
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_18_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1251809228188944080154243
|
12518092281889440801542438856387912111370954367734745651647503946401928854434506331099302434000052722059744000989781969576561429929074547860550493880847323
| 2025-04-16T20:03:41
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.995367
|
[
[
0.03921207,
0.59118729,
0.16661798
],
[
-0.51697092,
0.01031952,
-0.24913319
],
[
0.54237332,
-0.85622343,
-0.14366966
],
[
-0.42846711,
-0.07852443,
0.32974555
],
[
-0.07404007,
-0.08240148,
-0.14809479
],
[
0.70801552,
0.31507506,
-0.05957512
],
[
0.22350207,
0.01182773,
0.2596074
],
[
0.18255546,
-0.33202755,
-0.06956962
],
[
0.74111726,
0.19021181,
-0.50526171
],
[
0.3567739,
0.31211392,
-0.57430785
],
[
-0.29152924,
0.15936649,
0.20318052
],
[
-0.30696182,
-0.10706256,
-0.10185448
],
[
0.16190529,
-0.3430586,
0.28364358
],
[
-0.06402941,
0.00181912,
-0.18618468
],
[
0.00406155,
0.1234811,
-0.16378913
],
[
0.4143399,
-0.27962124,
-0.28243995
],
[
0.39533128,
-0.36489442,
0.29945166
],
[
-0.58533543,
-0.32000106,
0.21805151
],
[
-0.18943859,
0.08076562,
-0.36855558
],
[
-0.17991154,
0.40667215,
-0.20550888
],
[
0.36324104,
0.43271815,
0.11002929
],
[
0.02289447,
0.44426549,
0.83606751
],
[
-0.50239262,
-0.34526992,
0.19253527
],
[
-0.24676763,
-0.42857994,
-0.00220786
],
[
-0.0467097,
0.29842866,
-0.25156207
],
[
-0.31081092,
0.40512464,
0.34207269
],
[
-0.1394891,
0.45126732,
0.04887366
],
[
0.03440697,
0.16351822,
0.07406455
],
[
0.48829164,
-0.02383864,
0.14459999
],
[
-0.16117747,
0.05268911,
-0.15805447
],
[
0.20490922,
0.04256003,
-0.05766793
],
[
-0.1509591,
-0.56056573,
-0.13156663
],
[
0.06569153,
-0.14159908,
-0.124988
],
[
-0.13815993,
0.0704959,
0.0847547
],
[
0.25424793,
0.11830394,
0.06677296
],
[
-0.08085998,
-0.6825829,
0.24295962
],
[
-0.05913526,
0.11626878,
0.65978697
],
[
-0.08649939,
-0.24962664,
0.11324163
],
[
0.48296642,
0.10554905,
-0.09114536
],
[
0.05413485,
-0.32780082,
0.22871664
],
[
-0.32300593,
0.14932562,
0.09289751
],
[
-0.22323782,
0.03509164,
-0.19991853
],
[
-0.19739908,
0.18276378,
-0.43734364
],
[
-0.31447672,
0.0696636,
0.2748103
],
[
0.32975613,
-0.01196973,
0.11078173
],
[
0.29599197,
0.59316672,
0.15058453
],
[
-0.62069186,
-0.55223047,
-0.25396147
],
[
-0.13053571,
-0.39220557,
0.10272975
],
[
0.34356155,
0.15827971,
-0.50889472
],
[
-0.2612885,
0.27928916,
-0.29468999
],
[
0.12871251,
-0.25651162,
0.35592865
],
[
-0.02099989,
0.78171477,
-0.31703724
],
[
0.04031884,
-0.21548706,
-0.09345369
],
[
-0.22703193,
-0.20124124,
-0.01206994
]
] |
[
[
0.007593922175649313,
-0.0008873545035815817,
-0.0026928346937466438
],
[
0,
0.008090349148602433,
-0.0004624790303268917
],
[
0,
0,
0.007680532520725196
]
] | true
| null | null | null | null | null | 1.023684
| 0.491582
| null |
CO_1195647642177970357493992
|
11956476421779703574939921056725788390162080067828450086391030306381073734794197571888617646613173917524785029775509838564384218839369782257627628300970513
|
2952306148914081101367630409314369811474909169509761947043039307514685697763735541186668461244787661611879321443207836676590825784301518819856457138147478
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
4.316391278664,
7.566843714941999,
0.8844786017849999
],
[
5.705074599744,
7.133903081979,
8.733510416226
],
[
10.194794282267999,
8.047629566859,
7.604716896425999
],
[
3.0886072961849997,
2.981680325334,
9.415361328801
],
[
1.938728571384,
4.102557897863999,
6.355714063083
],
[
7.648429374078,
1.1032568795159998,
1.1806686755459999
],
[
4.251840326835,
9.421354831734,
5.090529799865999
],
[
2.651883457254,
9.072035387205,
2.64958063623
],
[
6.079786758242999,
0.19454725472399997,
7.392137730648
],
[
0.828223973913,
1.5171992390309998,
8.266284479178
],
[
9.265605999083999,
6.246617917070999,
2.858438278746
],
[
7.936066112607,
0.45968008601399996,
4.224607412136
],
[
6.071726884659,
4.268751668729999,
8.794123955322
],
[
8.439160543194,
4.146630191301,
0.9269574253169999
],
[
2.398819875438,
10.14814159563,
0.231978376815
],
[
5.295460310099999,
5.426967839292,
6.299747287839
],
[
7.917540739905,
5.769512466612,
7.683753003714
],
[
4.248858996045,
9.626634877302,
8.586006505277998
],
[
5.31848852034,
1.7248849101329997,
4.902428387919
],
[
7.722633669395999,
8.566124113044,
8.532938817216
],
[
0.228791437005,
4.510846009329,
8.494438528221
],
[
7.441432493193,
2.768854428732,
5.7452608827030005
],
[
0.6345813988769999,
9.060212868555,
4.410529368471
],
[
7.698186756917999,
8.730621609495,
2.59242132867
],
[
0.5687762320259999,
2.147360043978,
0.577637980788
],
[
3.7237027176119994,
4.957716653396999,
8.155995800849999
],
[
9.086037361467,
9.963802828749,
6.446171751432
],
[
9.575119537341,
4.883964697923,
5.315147373765
],
[
6.336335412947999,
5.945195093750999,
0.8704457861699999
],
[
3.9160293949199994,
2.0071038509849997,
7.1374601180249995
],
[
1.727691473256,
6.376830109437,
3.8417839777979994
],
[
6.335173721984999,
9.543075371574,
0.286341401703
],
[
3.7411897647629995,
4.215776504727,
4.2971462743919995
],
[
5.597458838675999,
1.7704581494159999,
9.73342820229
],
[
1.8816720683339998,
9.816196113291,
6.8022248913659995
],
[
9.027037853178,
7.173246367956,
10.063697971116
],
[
1.079385672294,
3.445061373708,
2.9689839683489994
],
[
5.110196302628999,
0.454303410141,
2.396280604041
],
[
8.228503821753,
2.9854840922039996,
3.282506882496
],
[
3.1634798208179995,
2.3643700841369997,
1.7018361389909997
],
[
3.157270428414,
7.087702735185,
6.379132930461
],
[
5.869890790176,
3.160169515596,
2.237159783463
],
[
4.9725924659939995,
7.063687601649,
3.959937201141
],
[
9.918044541348,
9.965941162557,
9.444609211896
],
[
10.267240620465,
8.643998529369,
1.533247023042
],
[
2.25326925018,
0.873396275607,
4.185428613375
],
[
8.761051744455,
2.817100585275,
8.898275204403
],
[
10.215015929385,
0.9643782669569999,
2.6073793848749998
],
[
0.629718745554,
5.090426995355999,
1.261349654994
],
[
2.135465562171,
6.754811451354,
9.882720911712
],
[
10.205835486642,
2.1905584990799998,
5.278538687754
],
[
7.617382412057999,
7.147462996848,
5.709371828262
],
[
6.7893332058119995,
5.2422384152729995,
3.8425241702699995
],
[
3.7819723138799994,
5.065157646798,
1.478483060565
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_64200_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_680_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1255210621969235256013787
|
1255210621969235256013787616577224837115498275049056950376865637232153322231897069795225964071745002193136085678409552012456210085731808716640705618218547
| 2025-04-16T21:37:22
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -95.002822
|
[
[
0.16347301,
0.33191911,
-0.00822914
],
[
-0.09949901,
-0.18577567,
0.47966512
],
[
0.25187197,
-0.37705116,
0.11836173
],
[
-0.3319295,
-0.15673392,
0.04468498
],
[
0.16837439,
0.39844517,
-0.04312215
],
[
0.10732107,
-0.04791857,
-0.33642183
],
[
0.0306571,
-0.27567576,
0.19939494
],
[
0.18921734,
-0.01761682,
-0.26556276
],
[
-0.29210103,
0.14792008,
0.31362582
],
[
-0.08906867,
-0.36998612,
-0.25759383
],
[
-0.7837773,
0.48316778,
0.88695807
],
[
-0.15708159,
-0.25900197,
-0.36824945
],
[
0.16360063,
0.21446124,
0.08108804
],
[
-0.10578127,
0.26836907,
-0.03163116
],
[
0.07842209,
-0.08281231,
-0.20322212
],
[
-0.13428156,
0.00472466,
0.43375506
],
[
-0.34263689,
0.02609675,
-0.51358946
],
[
0.17429668,
-0.36629675,
-0.34470764
],
[
0.16675295,
-0.03666416,
-0.57141371
],
[
0.63565411,
0.03883479,
-0.38751498
],
[
0.07853405,
0.10882513,
0.16386731
],
[
0.39416099,
-0.52091746,
0.20625059
],
[
0.14099681,
-0.26751069,
-0.05869003
],
[
-0.05797926,
0.33045206,
-0.11824411
],
[
-0.39059021,
0.24275316,
0.13955546
],
[
-0.66835272,
-0.11395315,
0.18812603
],
[
-0.16949974,
0.38931575,
0.14859908
],
[
-0.0423723,
0.71972681,
-0.31984177
],
[
-0.22963059,
-0.13909058,
-0.27501514
],
[
0.13048009,
0.43253271,
0.09841727
],
[
-0.09490685,
-0.41818201,
-0.11697336
],
[
-0.42760981,
0.18161209,
-0.05925909
],
[
0.28724482,
0.27705731,
-0.05734893
],
[
-0.38829887,
0.11211673,
-0.44469495
],
[
0.0233647,
0.35792955,
-0.04591798
],
[
0.09412661,
-0.01785224,
0.76375522
],
[
-0.11027115,
0.01740128,
-0.03170728
],
[
0.40733243,
-0.38404353,
-0.01478437
],
[
0.21688739,
0.36219901,
0.00627438
],
[
-0.34779387,
-0.15552,
0.08416036
],
[
0.3718065,
0.01953821,
0.10095418
],
[
0.15765282,
-0.45360762,
-0.02105202
],
[
-0.26100283,
-0.77480236,
0.0953191
],
[
-0.30186845,
0.01300425,
0.12399006
],
[
-0.19491663,
-0.03154947,
-0.07676783
],
[
-0.15225122,
-0.0142301,
0.19933228
],
[
0.24202133,
0.26991308,
0.1592114
],
[
0.04375996,
0.22559354,
-0.46566512
],
[
0.07554808,
-0.21803004,
-0.07819162
],
[
0.01109756,
0.08671754,
-0.13298317
],
[
0.26762307,
-0.00473734,
0.37378128
],
[
0.9749058,
-0.13640665,
-0.5679005
],
[
-0.04528036,
0.3196073,
0.30583185
],
[
0.17159733,
-0.55426773,
0.50133588
]
] |
[
[
0.007563637175000775,
0.0001302501405218358,
0.0003225958632088411
],
[
0,
0.010104655560331592,
-0.0017173167828564036
],
[
0,
0,
0.004167018375705911
]
] | true
| null | null | null | null | null | 1.278457
| 0.473755
| null |
CO_1074505058388677048956730
|
10745050583886770489567308156412680302869439222352475167951211349635860198192829112042918617347965095810949570404579955891945688375956656130462056123309160
|
12852056950407990333443052608310952560114889452950674451611935044750639609971173887821351724300838436515922567521763793229932660733741957641156973358690506
|
[
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] |
[
[
2.257134699756,
0.18247800524999996,
7.11335246043
],
[
6.3070566885,
2.530553574552,
3.857235495651
],
[
0.8626018020569999,
4.505746905632999,
1.018330073805
],
[
7.072261497783,
5.607214986675,
10.107986154024
],
[
5.183280028787999,
3.7286476145429996,
1.9118246311169997
],
[
1.2669422203379999,
10.09961786691,
2.5688585349779998
],
[
2.170038718884,
8.853987021495,
4.879215129561
],
[
4.457973649836,
9.194434436811,
2.942645452887
],
[
7.907486458826999,
6.8116726258349996,
4.827566143736999
],
[
0.4132741302,
2.0103113516969997,
1.1169812816009999
],
[
0.9798914675159999,
8.632926483641999,
9.136277925504
],
[
4.089018543897,
6.0606753998339995,
0.769245026526
],
[
4.133645981688,
2.488917748002,
6.483818762993999
],
[
9.306439950456,
6.4483512070439994,
0.8702196162479999
],
[
1.110854132805,
5.71860367326,
6.381517995093
],
[
6.014331126726,
6.551741702750999,
2.5384592413709997
],
[
0.20427256136999997,
8.366858131310998,
6.793589312526
],
[
6.896671394703,
9.807200718666,
3.92620704141
],
[
4.586026947492,
4.761915183650999,
5.544360309260999
],
[
8.468192536817998,
4.636976862648,
6.343069108352999
],
[
9.007587239886,
6.560068868060999,
8.163521090981998
],
[
5.459762477982,
1.0848548722259999,
1.2881199493979998
],
[
2.877148699566,
2.315990281731,
1.735504616016
],
[
10.256929328112,
3.3092874573509996,
3.8913049102649997
],
[
2.843356857129,
0.389896384626,
10.008276059775
],
[
8.413901475087,
2.998889800308,
0.890071167129
],
[
1.8631261347299999,
2.7896209397519995,
5.653775149254
],
[
5.302862234819999,
2.775485319627,
9.635229334338
],
[
8.843305632906,
1.205146429377,
3.2482627002149997
],
[
9.429599753436,
8.266911586689,
3.2919751778669997
],
[
3.6922650984539995,
6.978740235036,
4.252045935855
],
[
7.307663264781,
8.309719384652999,
1.2550682994329998
],
[
9.298071663341998,
9.627241423910998,
0.497748596067
],
[
2.5340489278919995,
7.791872506881,
1.8692121617219999
],
[
3.5591640993569995,
0.960862352715,
4.181655687858
],
[
0.6533535024029999,
6.16816779549,
2.881949670183
],
[
1.368173821335,
6.170131361630999,
9.570873711077999
],
[
4.57058571009,
8.843336474258999,
10.052975460723
],
[
5.0901083013749995,
7.537575270945,
6.374218874882999
],
[
7.891469516169,
1.204221188787,
9.056182931762999
],
[
2.071860411834,
3.175497668037,
8.849165489975999
],
[
3.390163765368,
5.729171976888,
7.948896115455
],
[
7.0466528943419995,
2.8323670550099997,
6.766829298573
],
[
0.594682968546,
0.633244940247,
4.934523955941
],
[
5.589655976366999,
10.221122517279,
5.976211214418
],
[
7.198217583434999,
8.605683288492,
8.23751977728
],
[
7.9165024143539995,
4.602403705935,
2.820626779968
],
[
9.424809063269999,
3.9772392001739996,
9.157630422231
],
[
10.248715247763,
1.7597561999249998,
7.816319419359
],
[
8.466043922559,
10.278240703035,
6.324543735651
],
[
6.057992202123,
5.327257745043,
7.556450178981
],
[
2.801032240362,
8.149179861837,
8.043568788714
],
[
2.8469138931749995,
4.302646315676999,
3.2486122355489995
],
[
4.828686712895999,
0.8315342791349999,
8.102691662415
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_60000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
PO_1256657486469741542414657
|
12566574864697415424146573448202061968355529255548499162314250219538253953171713950415640639921151584924800958046092274385612509408031478608745896244476153
| 2025-04-16T16:49:48
|
DS_h7zao9ya9sd8_0
| 1
|
VASP
|
DFT-PBE
| -100.165737
|
[
[
0.1596609,
0.25201147,
-0.04519191
],
[
0.16788516,
-0.17356371,
-0.52359641
],
[
0.22600186,
-0.39409564,
0.3697529
],
[
-0.05767676,
-0.16137265,
-0.07772255
],
[
-0.26113552,
0.09882241,
-0.01627473
],
[
0.11465742,
0.27764203,
-0.07688717
],
[
-0.35838022,
-0.12338788,
0.21034156
],
[
0.29096865,
0.32043204,
0.02102186
],
[
-0.03454061,
-0.08265597,
0.18098011
],
[
0.1542836,
0.08009569,
0.15254617
],
[
0.04666526,
-0.09001679,
0.1038328
],
[
0.15015158,
-0.08869864,
-0.00180642
],
[
-0.18684041,
0.15353165,
0.42947982
],
[
0.32465164,
-0.25687238,
0.11288662
],
[
0.13351194,
-0.05570396,
-0.14430604
],
[
-0.02293346,
0.10757691,
-0.21335849
],
[
-0.05066522,
0.09933509,
-0.0582382
],
[
-0.08859616,
-0.08753093,
0.12213221
],
[
-0.03747524,
0.21825529,
-0.18568434
],
[
0.0657239,
0.02322586,
-0.08741879
],
[
-0.04157048,
0.25953773,
0.208904
],
[
0.14254039,
0.13863859,
0.06405546
],
[
-0.01922003,
0.06776059,
-0.13178393
],
[
0.02689365,
-0.07397553,
0.07225116
],
[
-0.03596163,
-0.22956211,
-0.18116595
],
[
-0.14591761,
-0.10017771,
-0.12700622
],
[
0.0983842,
-0.01888033,
0.09109872
],
[
-0.23881373,
0.01263298,
-0.13767184
],
[
0.11986515,
0.05870928,
-0.11032619
],
[
-0.01986619,
0.14829181,
-0.0201774
],
[
-0.01455881,
0.18246687,
-0.04911386
],
[
-0.0853178,
-0.13897362,
0.03529244
],
[
-0.07613309,
0.19859635,
-0.21433097
],
[
-0.02746384,
0.15237462,
0.26801192
],
[
-0.03605411,
0.04431462,
-0.08724205
],
[
0.08978559,
0.16646367,
-0.15720209
],
[
0.21292509,
0.19337552,
-0.07123235
],
[
-0.18086952,
-0.29487612,
-0.08273876
],
[
0.10282389,
-0.22746868,
-0.35096636
],
[
0.28428982,
-0.22020892,
0.15400978
],
[
0.1011178,
-0.02986561,
-0.14440102
],
[
-0.08429714,
-0.05274485,
-0.16676117
],
[
-0.18833221,
-0.10562458,
0.13822086
],
[
-0.35407964,
-0.03084798,
-0.02135242
],
[
0.1966119,
0.40958324,
0.20306161
],
[
0.06596352,
-0.23714415,
-0.15453656
],
[
-0.54798646,
0.41979121,
-0.02027247
],
[
-0.2953218,
-0.31939956,
0.27164264
],
[
-0.11424912,
-0.14833179,
-0.13897841
],
[
-0.07968174,
-0.42696495,
-0.10489384
],
[
0.09413027,
0.20172421,
0.20849068
],
[
0.18129473,
-0.03963479,
0.42329263
],
[
0.2562967,
-0.07858877,
-0.00828001
],
[
-0.12314608,
0.00197884,
0.069613
]
] |
[
[
-0.0034407860709185557,
-0.00013813997603428268,
0.000008257416709397536
],
[
0,
-0.004719884344726047,
-0.0003465851597077555
],
[
0,
0,
-0.003934458640928385
]
] | true
| null | null | null | null | null | 0.690597
| 0.288959
| null |
CO_1443224136493539055635598
|
1443224136493539055635598504263573412034826275009560988523871258027110056198473645420293596007948723797404374193778449356847299386424191071980513563595758
|
12577808801723654842574725671747975392901762263383326442562366467210453600628769984849548317342238787926785363303194544930664940705381371688475733249961879
|
[
[
10.612305,
0,
0
],
[
0,
10.612305,
0
],
[
0,
0,
10.612305
]
] |
[
[
10.241479226385,
10.39948583553,
10.609418453039998
],
[
10.438528505625,
10.57174477029,
3.980410297875
],
[
10.49947497324,
0.20141093659499998,
6.79970708109
],
[
0.126530512515,
3.3974020980899997,
0.341599485645
],
[
0.410897837295,
3.4756253982449996,
3.6352344654449995
],
[
0.33164514355499997,
3.53988290502,
6.952280190074999
],
[
0.121754975265,
7.160249531159999,
10.304993871809998
],
[
10.285987233555,
6.87350505006,
3.4073246032649998
],
[
0.147330630315,
7.23298626963,
6.866044599645
],
[
3.497890014135,
10.266322632389999,
10.345798184534999
],
[
3.6972103266449996,
10.44212607702,
3.6802412509499995
],
[
3.5196240147749993,
10.606913949059999,
7.098040199249999
],
[
3.544753953015,
3.19988587743,
10.384034319449999
],
[
3.3416768845349996,
3.8909910159449996,
3.348489984345
],
[
3.2991533784,
3.6581358196349996,
7.3632098642849995
],
[
3.4525117979549997,
7.02485774397,
0.07409511351
],
[
3.761563344165,
7.136371844909999,
3.50335535121
],
[
3.274416095445,
7.06282857126,
7.134429793094999
],
[
7.112356198694999,
10.519097125184999,
10.427109665444998
],
[
6.939120931874999,
0.19430069224499996,
3.8124811835549997
],
[
7.120018282904999,
0.052955401949999995,
6.89753130858
],
[
7.033390037189999,
3.22527051099,
0.04443372103499999
],
[
7.071466987529999,
3.90910622058,
3.863802290535
],
[
7.087671977265,
3.675051833805,
6.9993775996649985
],
[
7.273960379235,
7.30950098868,
10.54060826742
],
[
7.104354520724999,
7.07365312236,
3.608852275215
],
[
7.04788644582,
6.886006345349999,
7.006562130149999
],
[
1.9962700812449998,
1.391920536105,
1.9828879646399997
],
[
1.9151708464349997,
1.68684710436,
5.3634271100849995
],
[
1.6313022999899998,
1.4351656789799998,
8.912585169675
],
[
1.7203713758549999,
5.323641578639999,
1.707466812975
],
[
1.85723827344,
5.63524007805,
5.105654221635
],
[
1.7281395831149997,
5.07779692101,
9.231516771839999
],
[
1.68185932101,
8.650482460785,
1.596695573385
],
[
1.8426994155899996,
8.81303113647,
5.2833360442499995
],
[
1.5915061562399997,
8.820258116175,
8.821085875964998
],
[
5.046734704275,
1.536863397795,
1.8136216998899999
],
[
5.1872203978649996,
2.30070527478,
5.397216689204999
],
[
5.250406061834999,
1.8511361980649998,
8.93415998574
],
[
5.1569965532249995,
5.477275918124999,
1.472149561905
],
[
4.987199673225,
5.4356438456100005,
5.647316881139999
],
[
5.450660257185,
5.237522723564999,
9.074985273089998
],
[
5.52865008663,
8.959746253095,
1.62635696586
],
[
5.54573589768,
8.7464495349,
5.4651991150349994
],
[
5.1557867504549995,
8.25355041687,
8.58739230756
],
[
8.720534286089999,
2.0619708615,
2.2464233347049998
],
[
9.221657940495,
1.872106112745,
5.34573639765
],
[
9.23877558846,
2.21812031727,
8.537312840264999
],
[
8.897059367459999,
5.358800145105,
1.6557636630149999
],
[
9.04503734838,
5.62821473214,
5.528374166699999
],
[
8.9315281341,
5.137607871989999,
8.684102243024999
],
[
8.614655319105,
8.921202361335,
1.65203874396
],
[
8.56661341437,
8.818379738189998,
5.29755653295
],
[
8.933555084355,
8.815397680484999,
8.450865003735
]
] |
[
true,
true,
true
] |
Li54
|
Li
|
A
|
[
"Li"
] |
[
1
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20200_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K"
] | null |
data/MD/3085/MD_3675108599051427861473085.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.