Mlearn -- ColabFit
Collection
Datasets from mlearn -- Zuo et al., JPCA 2020 (https://doi.org/10.1021/acs.jpca.9b08723) in ColabFit format
•
12 items
•
Updated
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_4468648475388243537017170
|
4468648475388243537017170795029594826330167785104168339256473783342530081160827910959812651898934459497508743565538977897201421738257581303056628173670641
| 2025-04-16T22:04:30
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -560.151174
|
[
[
1.69740766,
0.46081616,
1.72474092
],
[
0.65875044,
0.9285698,
-2.08745654
],
[
0.40584999,
0.64434264,
1.37423433
],
[
0.87277433,
2.74644197,
1.01187456
],
[
-1.81906482,
-0.37970185,
-1.57784794
],
[
1.59331151,
-2.50856506,
3.27378001
],
[
1.33027599,
0.59947085,
0.83866069
],
[
-2.04007002,
2.60678285,
-4.87550429
],
[
-2.38449655,
-1.37582488,
-1.23672664
],
[
2.63663184,
-2.84864117,
-0.71218351
],
[
-5.37965429,
-0.35504028,
-0.51599888
],
[
2.79338715,
1.62563263,
2.09786209
],
[
1.04826125,
-1.47612306,
0.16306385
],
[
0.22776609,
1.878522,
3.49564833
],
[
-0.31628718,
0.40772026,
-1.70230492
],
[
0.03047376,
-0.90655148,
-2.33251741
],
[
-1.31464369,
-0.68828572,
2.78928526
],
[
-2.21858583,
-2.20969045,
-0.44841474
],
[
3.45759435,
-0.69122381,
0.54925101
],
[
-0.33564967,
1.69427361,
3.76559366
],
[
-1.43287,
2.33749086,
-0.92233037
],
[
-4.01226769,
-0.75943062,
1.96476763
],
[
0.02629495,
3.76084519,
-4.99145658
],
[
1.25250626,
-2.16163075,
0.6120522
],
[
-2.96837627,
-1.15662338,
0.3815785
],
[
-2.74130892,
-1.48743262,
4.86214894
],
[
-1.56177371,
1.4727511,
2.31991764
],
[
1.97839691,
1.87030307,
0.69236902
],
[
-2.7893629,
-3.45343429,
2.94691217
],
[
1.21765042,
0.19669201,
-0.86083808
],
[
3.05244787,
-0.17442201,
1.95034632
],
[
-0.27913877,
0.29154212,
0.79511632
],
[
0.28938365,
0.8478386,
1.82781978
],
[
-0.04623357,
0.53663021,
1.99668198
],
[
-0.60317346,
-0.17671823,
-0.46482879
],
[
1.7527254,
-2.04844376,
-2.01803818
],
[
-0.42909085,
-0.47589005,
1.57556407
],
[
3.32444608,
0.27915904,
6.11129239
],
[
-1.99933172,
2.93379614,
-1.08815504
],
[
-1.01732333,
1.4934192,
0.97557433
],
[
-0.71400534,
-1.2151574,
-0.09030734
],
[
-0.57028661,
-1.54379134,
-2.48412697
],
[
0.34896286,
0.74209981,
-1.50210907
],
[
-1.11902634,
0.68898538,
0.11967583
],
[
-2.2739671,
-2.65193805,
-1.06738883
],
[
2.73017982,
2.218864,
-0.92000533
],
[
2.09599498,
0.51112793,
1.43983529
],
[
-0.92495728,
-0.38996339,
-1.61488265
],
[
1.72889808,
4.89145832,
-2.26235391
],
[
-0.36885201,
2.98005419,
-2.39293454
],
[
-2.32396361,
-5.40278413,
3.78861032
],
[
1.57562123,
2.35243904,
1.43820468
],
[
-4.18678115,
-3.43995475,
-0.70534716
],
[
4.62097522,
0.02914286,
2.44067
],
[
1.84312603,
-0.42011008,
1.45594197
],
[
-1.69310299,
0.23398708,
0.26216331
],
[
-1.79176585,
-0.48891874,
-0.32140608
],
[
1.46871229,
-1.12295989,
-0.45415332
],
[
-1.45377916,
-0.51670773,
-0.25161278
],
[
-0.76909145,
2.86074036,
0.33413794
],
[
4.30438161,
0.00064139,
1.41749057
],
[
-3.12215866,
-1.12060663,
-4.71617607
],
[
-2.18252372,
0.64239125,
-0.0434476
],
[
-0.08078178,
0.35246139,
-2.52624323
],
[
0.33762814,
0.44313397,
-4.45742563
],
[
-2.44276457,
1.38141207,
1.16593537
],
[
-3.41241035,
3.02006753,
-1.85820214
],
[
1.57371259,
2.06587319,
0.37487378
],
[
0.07103012,
0.65903555,
-0.37808311
],
[
0.31256132,
-1.23628024,
-1.1183397
],
[
0.01430711,
0.22652039,
0.92243638
],
[
3.94582299,
1.75607239,
-0.50654062
],
[
-0.78815038,
0.52730214,
1.19312497
],
[
1.16224899,
1.00209542,
0.07646926
],
[
-3.06943145,
-2.9174803,
1.43039682
],
[
2.15596893,
-2.80924693,
1.85986503
],
[
0.65346794,
-1.95448995,
0.42803676
],
[
-1.28140284,
-1.02285912,
0.76635997
],
[
0.13950566,
-1.08777533,
1.35199547
],
[
1.25675103,
1.38773661,
6.85321102
],
[
0.05035617,
-0.28319358,
-1.72909531
],
[
0.19244433,
-0.96655484,
-0.04825938
],
[
-1.55792893,
0.33910271,
-1.84955674
],
[
0.68100263,
-0.85509269,
-3.85494896
],
[
-4.67396192,
-4.58563599,
0.56058044
],
[
-0.47022998,
0.60484689,
-2.93415045
],
[
0.99311317,
0.01648629,
1.40344556
],
[
0.14583326,
-1.74243031,
-3.30441118
],
[
1.78435812,
1.77484481,
0.87841604
],
[
2.31608093,
-1.61243684,
-2.369598
],
[
1.13535145,
0.30376367,
-3.3596123
],
[
1.39926523,
0.89736983,
-1.90982936
],
[
1.11207295,
0.6577944,
-1.11671358
],
[
-2.00337372,
0.63629025,
-0.49829016
],
[
-0.67154375,
3.10099913,
0.34592342
],
[
0.6225441,
-0.46272995,
0.53644999
],
[
-1.97450636,
1.50409295,
-2.1743976
],
[
3.18190386,
-2.99925351,
-0.09273867
],
[
1.63636076,
0.4829871,
0.68371193
],
[
1.00011569,
-0.07993849,
0.47841791
],
[
-0.55098774,
0.88768196,
-0.95033847
],
[
2.27307253,
-1.91707241,
-1.39061484
],
[
0.00535099,
-0.92776053,
-0.25782302
],
[
2.62150348,
-4.55679295,
-2.06010795
],
[
-1.94158488,
-0.42894887,
0.04282486
],
[
3.07217518,
1.56117384,
2.21914552
],
[
-2.69923595,
-1.25107562,
0.50722022
],
[
0.59216148,
3.98949765,
-1.46553261
]
] |
[
[
0.1584025399916758,
-0.006277699817500671,
0.008998809933202592
],
[
0,
0.12047936583522018,
0.0024097512595535183
],
[
0,
0,
0.16566339647839157
]
] | true
| null | null | null | null | null | 7.104346
| 3.090412
| null |
CO_1339438252399822154690537
|
13394382523998221546905377934779385181906861031844790414633236724233733543696317446970383402333104507512338689630254147130800064375282442145582764974805819
|
6699776572172367524422040909382175433049622875897234235644607018824380932432351399492042976848287605639303202762037684558106782019073409543171753202060315
|
[
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] |
[
[
9.064220210954998,
8.483383164928,
0.061472820077
],
[
6.927233940112,
3.880034878039,
9.828756140947
],
[
8.146835386386,
8.199288482723,
8.515508230262
],
[
4.942163947334,
9.893522017679,
3.5676391185429996
],
[
4.688593292746,
5.760311595993,
2.241531983556
],
[
0.89534836316,
7.862369202551,
8.243580031355
],
[
6.597188072962999,
6.3568311758760006,
2.9142621605340002
],
[
6.489131124918,
1.8826331663130003,
8.968289224419001
],
[
9.799859555965,
10.443546652362,
9.470451834415
],
[
7.164199070216,
0.030654962733000002,
8.93363513239
],
[
9.991648180680999,
2.993122664283,
6.506629979584001
],
[
3.157835524931,
9.179486463803,
0.319058324481
],
[
5.050219834631999,
10.541429079041,
10.333699477957
],
[
8.785185764422998,
5.281836341753,
0.246161747641
],
[
10.564916241493,
7.3602237943910005,
6.067132355638
],
[
1.9246823581049997,
9.611022957457001,
6.771334155840999
],
[
4.569789859016,
7.561081957655,
3.6398506443609997
],
[
0.8957326478919998,
9.365159800646,
4.836851805488
],
[
0.023011713945999997,
2.512829880367,
8.749194465734
],
[
4.120183458597,
9.207150956197001,
6.834256334237
],
[
2.566014868849,
2.95676150373,
8.863478425614
],
[
2.2746565878769998,
0.431103245301,
1.432859450656
],
[
8.021538618348,
2.2866636730680003,
2.327638862978
],
[
2.596739207626,
7.104247986999,
0.858703231246
],
[
0.08996920535299999,
10.19602447137,
1.3583932372819998
],
[
7.713473406182,
1.5696904840180002,
4.182796657012
],
[
4.509791606093,
2.104445756016,
9.506270963474998
],
[
6.297656090277999,
1.63619938972,
6.235365400869
],
[
0.8340036216569999,
2.6124981356230004,
4.527189915436
],
[
8.505494756323001,
9.621759062985001,
4.90304376618
],
[
6.750700954844,
6.9998562679920004,
0.6122090655939999
],
[
8.394219116316,
0.13505724877300002,
6.997915108479
],
[
5.073380917423,
4.4825353986000005,
8.15023210929
],
[
1.387891010854,
5.348112772729,
8.758662990745
],
[
6.706991923807999,
8.51671158701,
4.108509211708999
],
[
6.447421417800999,
6.215412573237,
5.256560659160999
],
[
6.370685774778999,
3.9869626849660005,
3.4138793560239997
],
[
2.008212690204,
0.771277171637,
4.993930762323999
],
[
3.1499760922089997,
8.616686286223,
8.918385778033
],
[
7.894547469148,
7.984703743592,
6.389382022364
],
[
4.38141707436,
0.946087598556,
5.455048564137
],
[
10.138292961401,
6.794866394825,
9.700530251367999
],
[
0.270200307257,
2.217037492631,
2.116281384736
],
[
8.065828716466,
3.8647232472220003,
5.287102525077
],
[
2.8706638357869996,
1.180358720166,
7.588258505031
],
[
2.271404016069,
4.654619531005,
1.529431213048
],
[
9.387949857373,
3.0355281677120005,
3.718681291614
],
[
8.590092551235,
6.9864995382799995,
2.00996021324
],
[
1.754742155384,
4.039797849966,
3.675075953052
],
[
0.027920623044,
0.6046561952930001,
7.433235162928999
],
[
6.604775542596999,
0.807342455266,
2.037325748811
],
[
9.518319180457999,
8.585481837774001,
2.9722996861319997
],
[
10.218054992978,
5.351082109002,
5.13990470626
],
[
3.016056034518,
9.285664011387,
2.543409162119
],
[
3.170165485501,
5.2564014933220005,
9.850403472575
],
[
6.342398557698,
6.24818094257,
7.4513351311810005
],
[
8.520660539617,
5.807556800536,
6.707876145940999
],
[
8.508510466099999,
2.154248182545,
8.678215360771999
],
[
6.492444994795999,
9.999298018009,
6.027362654956
],
[
6.469072500999999,
1.9244786169930002,
0.42077927564299994
],
[
1.336177102393,
3.282088748701,
6.79057921364
],
[
0.863003244047,
0.491007755378,
3.4608456634310003
],
[
7.028717994680999,
9.076457892053,
10.459059376863001
],
[
10.430727211944,
5.46146533572,
7.496020478072
],
[
3.219044728344,
9.319478516987001,
5.04465867445
],
[
5.07763542667,
7.773437052823001,
10.090250678562
],
[
9.994779020013999,
8.932069953141,
7.479408010533
],
[
10.505577157421,
6.511638209326001,
3.4018465046169997
],
[
7.283233678168001,
3.701272380778,
7.492607202287
],
[
5.45488850704,
7.911379101605001,
6.08190614137
],
[
7.5614196534469995,
9.219387580411,
2.005817503521
],
[
4.132559458107,
1.270400408359,
1.382751235886
],
[
2.8199503782310003,
1.754476190089,
3.1098246955539994
],
[
3.093922690284,
2.9009570024570004,
5.286381992004
],
[
1.1965149785349998,
8.675269917175001,
2.359388260585
],
[
2.306542285635,
2.8150470241670003,
0.451679391103
],
[
9.048645993141,
3.113174726196,
0.412992137119
],
[
8.716754567045,
5.03138709262,
2.9714639896739996
],
[
0.172330315519,
6.999771731728,
1.167937821991
],
[
1.26691292797,
9.989935626771,
8.575188835177999
],
[
5.921543825065,
8.716280572248001,
8.356198993944998
],
[
9.153355062102,
0.429718963978,
2.903523288861
],
[
9.430381429881999,
4.321504382713,
9.042171363011999
],
[
2.785581699628,
0.773052433181,
10.021873854373998
],
[
5.0117353458739995,
3.898685691284,
0.748114621419
],
[
5.401720204868,
5.635166224174,
10.383513591484
],
[
5.131061003466,
1.894901491626,
3.3992565975230002
],
[
2.4861863698480002,
6.369152336354,
3.1645323005179997
],
[
2.1613557771719996,
6.933379063389,
6.955931148123
],
[
8.430905926057,
7.0913879078379995,
4.562141765592
],
[
5.199042222797,
8.496306646287,
1.8700405492899999
],
[
4.401199941001,
2.5962988740340003,
7.320328137509001
],
[
9.71523812372,
0.9328048380750001,
5.318418949708
],
[
0.7290137825709999,
4.066923423677,
10.455356673098
],
[
2.348860016656,
7.282154554587,
4.915379247784
],
[
7.666242551828,
6.112003588299,
9.097680479107998
],
[
1.1478189987379999,
8.520991235375,
10.544199760690999
],
[
2.971133872144,
5.01764994972,
7.342786321055999
],
[
3.8335749031349997,
3.718052829182,
2.851640498737
],
[
8.318072190846,
0.5616378039500001,
0.465859459993
],
[
5.055559478809,
0.27590523163,
8.016801091774
],
[
1.586724065329,
5.315598012188,
5.672589081469001
],
[
5.621950476234,
4.062432434652,
5.801171116687001
],
[
4.069935347857,
7.033850413153001,
8.193271062295
],
[
4.260287511039,
5.817975895074,
5.254089553675
],
[
6.930651209402,
4.3386124091400005,
1.3348243073819996
],
[
0.255420994479,
4.8477214920469995,
1.9604443678999999
],
[
0.628388797175,
1.035970781254,
10.542281960491
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_15_of_40_of_AIMD_NVT_simulation_at_3000_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1012884560454630008902439
|
10128845604546300089024392101457890433164607525588974864985744137197067676255902743779070312737786326201596300783074253126029787000635954326479179559034212
| 2025-04-16T17:47:40
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -603.953704
|
[
[
2.44558609,
-0.37949586,
0.90124149
],
[
0.83366357,
-0.37668919,
-0.45838446
],
[
-0.02883277,
0.85380544,
-0.97506025
],
[
0.3670443,
0.16879841,
-2.5726308
],
[
-0.86907935,
-1.07978247,
0.25965844
],
[
0.70763311,
-1.2188169,
-1.65870672
],
[
-0.53741197,
0.20699822,
0.03699781
],
[
1.5606024,
0.37071785,
-0.74543483
],
[
-0.83615879,
-0.69107987,
-0.06765493
],
[
0.27173976,
-0.41634782,
-0.87394661
],
[
-3.78036978,
-2.21537582,
-0.38492027
],
[
0.33100231,
1.46118798,
1.19356233
],
[
-1.13551955,
-0.23148705,
1.02610972
],
[
-0.88903698,
1.13682497,
1.22013688
],
[
-0.01470304,
0.09173195,
-0.1227333
],
[
0.03872679,
-0.75617128,
0.49566814
],
[
-1.07178939,
0.46332342,
1.45537104
],
[
0.86948377,
0.07580625,
0.38185694
],
[
0.80267796,
-0.08313444,
0.97126579
],
[
-0.06223286,
0.15813953,
0.64258755
],
[
-0.87101211,
-0.18687406,
-0.37345401
],
[
1.76658608,
0.50614571,
1.0178465
],
[
-0.22549313,
0.3319622,
0.23355289
],
[
-1.61003982,
-0.64798695,
0.24284856
],
[
-0.1015802,
0.42392121,
0.5020056
],
[
-0.51455764,
-0.41796343,
0.72687836
],
[
1.83533808,
1.62412228,
0.26723173
],
[
-1.08347661,
-3.29419956,
1.41804139
],
[
-0.36701284,
-0.89368847,
-1.83502215
],
[
-0.67168008,
-0.66913983,
0.66678093
],
[
0.0209534,
1.52406152,
1.06546962
],
[
-0.76458285,
-1.32584571,
-0.11988753
],
[
0.00373989,
0.17038429,
0.78132387
],
[
0.3789502,
0.22255037,
-0.48157698
],
[
0.91051781,
-0.02811471,
0.26615922
],
[
0.86843305,
-1.71884216,
0.76703308
],
[
1.25221597,
0.48600151,
0.81951642
],
[
-0.55724688,
-0.58073246,
-1.59156262
],
[
-0.31751782,
0.08434462,
-0.31698239
],
[
0.68347524,
0.80276187,
0.13823537
],
[
-0.8751422,
-1.34686119,
-0.17493457
],
[
-0.38326395,
-0.05206485,
-0.02425705
],
[
-1.34323921,
1.08981644,
-0.5677054
],
[
-1.07950371,
0.40878889,
0.38886688
],
[
-0.29374222,
0.51230306,
0.3559524
],
[
0.44820688,
0.96825712,
-0.789156
],
[
1.69629968,
0.49973997,
-0.63479525
],
[
0.4013926,
0.1531814,
1.54597536
],
[
-0.02424803,
-0.08896779,
-0.49028908
],
[
-0.61107379,
0.927584,
-0.14529199
],
[
-1.54858048,
-1.64860821,
-0.4630582
],
[
-0.46789635,
-0.97463151,
-0.03692361
],
[
-1.03918391,
0.4230512,
-0.84476703
],
[
2.31397732,
-0.43542731,
0.59985358
],
[
-0.97205421,
-0.9883204,
0.47033334
],
[
0.72890781,
0.06680922,
-0.07361135
],
[
-0.31356755,
0.78917403,
1.40703444
],
[
1.33511562,
1.24001679,
-1.05408154
],
[
-0.57526317,
0.62570053,
-0.40534707
],
[
-0.1767629,
-0.67390737,
0.78306354
],
[
-0.44737154,
0.60744764,
-0.58674156
],
[
1.2105069,
0.63881111,
-0.91633775
],
[
-1.61559117,
1.11335996,
0.65346501
],
[
0.81851189,
1.45808977,
-0.19439606
],
[
-1.02190106,
0.35353929,
0.31779233
],
[
-1.07163954,
0.90979294,
-1.4654945
],
[
-0.15198658,
-1.28829941,
-1.67579932
],
[
-1.05611131,
0.89467917,
-0.68381664
],
[
0.60993645,
1.77142664,
-0.33233885
],
[
-1.25307642,
1.40103218,
-1.44008208
],
[
1.51908257,
0.40707135,
-1.09340225
],
[
-0.21798398,
-0.57795143,
-0.64045317
],
[
0.30677711,
0.34608253,
2.18176317
],
[
-0.29951162,
1.61217971,
1.13897148
],
[
-1.78621727,
2.33295751,
1.81522805
],
[
-1.14481105,
-0.80675056,
0.89096291
],
[
0.47986876,
-0.42144174,
-0.26840254
],
[
0.3126177,
-1.6473709,
1.48786257
],
[
0.68257678,
-1.40952334,
-0.32069175
],
[
1.15672825,
0.06409348,
-0.43763548
],
[
0.25105161,
-0.81233301,
-0.94820153
],
[
-0.07731882,
-0.10151595,
-0.49447567
],
[
-0.46113202,
-0.52053097,
1.17432119
],
[
0.81039456,
0.76999672,
-0.72247201
],
[
1.09254271,
-0.88391359,
-0.24558882
],
[
0.11408669,
0.07072481,
1.04931363
],
[
0.71418388,
0.56256668,
-1.3756932
],
[
0.46842082,
-0.39005606,
1.04569694
],
[
0.32312886,
-0.18232828,
0.56003584
],
[
0.09826762,
-0.72926078,
0.32479285
],
[
-1.22866989,
-0.67978023,
0.18046693
],
[
2.08079636,
1.1203063,
0.15637013
],
[
-0.59831097,
-0.09583767,
-0.05070779
],
[
0.06340452,
-0.15515555,
0.64248462
],
[
0.79625547,
-0.7099216,
1.18738253
],
[
0.46696346,
0.25243367,
1.4396286
],
[
-0.24678687,
-0.68209457,
-0.67646284
],
[
1.03386676,
-0.21329234,
0.09233841
],
[
-1.02452495,
-0.43585848,
-2.68828593
],
[
-1.17257381,
1.62349457,
0.9288499
],
[
-0.14524014,
-0.15436038,
-0.24080349
],
[
1.90774653,
-0.29524399,
0.30947955
],
[
0.6362473,
-0.20707705,
-0.98868737
],
[
-0.34230782,
-1.05364841,
0.5608986
],
[
0.32047727,
0.86404705,
-1.5707991
],
[
0.81982951,
-0.49479288,
-1.52372833
],
[
-0.59061705,
0.32675055,
-1.32289051
]
] |
[
[
0.027613879778066477,
-0.0005978230100010706,
-0.0003487502393593784
],
[
0,
0.03067538747098912,
-0.00012006310509258931
],
[
0,
0,
0.02484394186835959
]
] | true
| null | null | null | null | null | 4.398551
| 1.489914
| null |
CO_8053565082804509808159774
|
805356508280450980815977418211525506819417356164171974412138517672534359610486644499871846778316701786814192108951922021321164603393929770403070794290018
|
7177552850499689546093313185909501550026266855415405690645447223831575316952879222524309887378439759710639466598002196953094403305550197667677021167857040
|
[
[
10.524109,
0,
0
],
[
0,
10.524109,
0
],
[
0,
0,
10.524109
]
] |
[
[
10.313816253961999,
10.49695679878,
3.5049282131419996
],
[
10.476476882665999,
0.13423501029499998,
7.041249843430999
],
[
0.000768259957,
3.4631685486299997,
0.09981064975599999
],
[
10.488253360637,
3.5856797014989996,
3.5800598272929998
],
[
0.10772477972399999,
3.700371441381,
7.091081499545999
],
[
10.361037931044999,
7.185114413461,
0.19094943369599998
],
[
10.512437763119,
7.111277264717,
3.5329749636269994
],
[
10.394546694100999,
7.008035755427,
7.143965147270999
],
[
3.5823435589459995,
0.062860503057,
0.016575471674999998
],
[
3.4992136219549996,
0.067533207453,
3.4166940832859996
],
[
3.836111399263,
0.15632511508599997,
7.157162379957
],
[
3.5403944604719997,
3.4711773955789997,
10.359806610291999
],
[
3.6642421751839995,
3.507548716283,
3.372566494249
],
[
3.608948506498,
3.37550272066,
6.866549634030999
],
[
3.4573592404619995,
6.957835755496999,
0.03732901462299999
],
[
3.463021211104,
7.102784308754,
3.399697647251
],
[
3.6227877098329997,
6.871411772388999,
6.807698816502999
],
[
6.991165608699999,
10.47727671495,
10.462111473880999
],
[
6.839334288157,
0.041907002038,
3.4747134962029995
],
[
7.052542212387999,
10.490631809271,
6.988292526943
],
[
7.212035084282999,
3.3952564732529997,
0.049431739972999995
],
[
6.961435000775,
3.460505949053,
3.4281969344229997
],
[
7.128936719618999,
3.418430561271,
6.988829256501999
],
[
7.080041709205,
7.127652778321,
0.047369014609
],
[
6.961603386519,
6.961445524883999,
3.404044104268
],
[
7.073506237516,
7.091028879000999,
7.0515529461419995
],
[
10.364068874436999,
1.5432553437599998,
1.78530985076
],
[
0.06293417182,
2.062872701526,
5.168063682521
],
[
0.050852494688,
1.841035007915,
9.003785689751
],
[
10.474351012648,
5.388417476762999,
1.6946656999429999
],
[
10.514732018881,
5.213433116419999,
5.163664604959
],
[
0.026562851116,
5.392100914912999,
8.900175836646
],
[
10.407596589260999,
8.823486654363,
1.7681239807629998
],
[
10.487769251622998,
8.809152817905,
5.353793158153
],
[
10.442778685648,
8.79373499822,
8.850544138602
],
[
3.452928590573,
1.9564739595360001,
1.632531360407
],
[
3.4315856975209997,
1.758357607611,
5.050162089394
],
[
3.6151577308079994,
1.7523904378079997,
8.930032733878999
],
[
3.5070646072689997,
5.162359615442999,
1.74321341476
],
[
3.394982846419,
5.133228881730999,
5.1051295107009995
],
[
3.513652699503,
5.3848287555939995,
8.766824851507
],
[
3.584753579907,
8.802659442651999,
1.695286622374
],
[
3.6705987370199997,
8.541072189347998,
5.280219112134
],
[
3.500792238305,
8.66618279714,
8.686988960632998
],
[
7.066949717609,
1.636162178012,
1.6974861611549998
],
[
6.945764602473999,
1.629268886617,
5.356655715801
],
[
6.939450137074,
1.6413610878579998,
8.803164599884
],
[
7.004878522726999,
5.206234625864,
1.6122724505819999
],
[
7.119401876864999,
5.2425112295869996,
5.362507120405
],
[
7.075147998519999,
5.124325485517,
8.706753237335
],
[
7.1211067825229994,
8.916772356539,
1.844781590719
],
[
6.9696543299039995,
8.903354117564,
5.324388797607
],
[
7.141039444968999,
8.713383426005,
8.865772524325
],
[
1.3820154697709999,
0.049978993640999995,
1.5268587819379997
],
[
1.884004944962,
0.058903438073,
5.171873409979
],
[
1.62839538557,
0.005062096429,
8.858132021190999
],
[
1.713146035347,
3.4743346282789997,
1.704190018588
],
[
1.7142300185739998,
3.4690620496699993,
5.3432795732619995
],
[
1.8777536242159998,
3.4516551733839997,
8.742187912338
],
[
1.7527903539499998,
7.092418061388999,
1.6750171884399998
],
[
1.755484525854,
7.013971352903,
5.302698608958
],
[
1.580415972639,
7.009077642217999,
8.984358184537
],
[
5.392048294368,
10.374677176309,
1.610072911801
],
[
5.085112655382999,
10.360532773813,
5.243900411975
],
[
5.430092948402999,
10.4072913901,
8.758258226780999
],
[
5.428987916958,
3.3868266619439997,
1.802085280506
],
[
5.364327791261999,
3.661632196152,
5.3825344998319995
],
[
5.451162214621,
3.3865635592189998,
8.790377807449
],
[
5.182660621704,
6.783830137291,
1.7152403330379997
],
[
5.497994499670999,
6.828536552322999,
5.3583395732409995
],
[
5.160896764292,
6.913266153882,
8.879180239191
],
[
8.720771350523,
10.511680027271,
1.8689028485469998
],
[
8.705827115743,
0.04409601671,
5.125588378597
],
[
8.816140826281,
10.44265239634,
8.706195459558
],
[
8.957437513715,
3.2998869974949994,
1.6573051129929999
],
[
8.818024641791999,
3.587047835669,
5.162980537874
],
[
8.806942755015,
3.5374056135159995,
8.819592734033
],
[
8.664646277226,
7.187492862095,
1.7366463707439999
],
[
8.654890428182998,
7.215550136689,
5.327956470557999
],
[
8.657595124196,
6.976968585658999,
8.876791266447999
],
[
1.7143878802089998,
1.8447605425009999,
0.091054591068
],
[
1.7000435196419998,
1.7681766013079998,
3.4367425109309995
],
[
1.862093750024,
1.744360542641,
6.913024099374999
],
[
1.672649263915,
5.158760370164999,
0.093506708465
],
[
1.606757817466,
5.412212487211999,
3.4512131608059997
],
[
1.7855308570489998,
5.308055380439,
6.920538313200999
],
[
1.641539997711,
8.776875375602,
0.13717123670599998
],
[
1.6905297251059999,
8.923370972882,
3.3048754251609997
],
[
1.742529347675,
8.854364390169,
6.955646740824999
],
[
5.321810390901999,
1.8057160981109999,
0.01831194966
],
[
5.371294751419999,
1.8029377333349998,
3.516557353587
],
[
5.1897433470609995,
1.7393615908659998,
6.931557055323999
],
[
5.376914625625999,
5.148236261165,
10.468383842844998
],
[
5.28636519179,
5.249488713854,
3.4541283389989994
],
[
5.214359238011999,
5.260139112161999,
7.001752862353999
],
[
5.181608210804,
8.685252482648,
10.350545394372
],
[
5.286491481098,
8.763983342077,
3.5270919866959995
],
[
5.194826491708,
8.698344474244,
7.066128837107
],
[
8.898923467674999,
1.5852465386699996,
0.163713039604
],
[
8.79541885566,
1.681605280674,
3.477565529742
],
[
8.875696759112,
1.8355729953439996,
7.064118732288
],
[
8.586231141067,
5.301751439147999,
10.515037218041998
],
[
8.667540407200999,
5.35487714138,
3.5658943765789997
],
[
8.831116633388,
5.373725820599,
6.96959118525
],
[
8.735968163918999,
8.849744306318,
0.15226280901199998
],
[
8.601164851737998,
8.805648289608,
3.69248888374
],
[
8.842261664819,
8.754416926995999,
7.170085985809
]
] |
[
true,
true,
true
] |
Ni107
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 107
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_10_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1014316656873678996910175
|
10143166568736789969101754718787802651548464726427010043370458010198257550356683983880851282144721620611457720009844420660975946255094225395898486800587240
| 2025-04-16T15:42:56
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -560.318206
|
[
[
-0.28376855,
4.04097575,
0.7943109
],
[
2.20369425,
0.26792331,
-0.59903893
],
[
0.33927234,
-1.41218789,
-0.12989537
],
[
-1.3913149,
-3.21906363,
0.55244186
],
[
-0.35640126,
2.14747648,
-0.3336129
],
[
-1.01517215,
-0.06599482,
-1.31694593
],
[
1.99937843,
1.20258237,
1.32539224
],
[
-3.44029245,
1.30538716,
0.06290226
],
[
-3.39688997,
-0.28537054,
0.77391573
],
[
1.20585202,
1.10381954,
-2.05150626
],
[
-0.50289922,
-1.05514758,
-3.50333902
],
[
1.14808439,
0.91644294,
0.25309696
],
[
-1.82311863,
1.62628828,
-2.09070889
],
[
2.18429188,
-2.06318502,
-2.66052262
],
[
-0.83094346,
1.62234015,
-0.10684455
],
[
1.458114,
-0.73819264,
-0.01373119
],
[
0.9883247,
0.97960087,
1.50267967
],
[
1.5283379,
-1.28650606,
-0.75723726
],
[
0.71941767,
-1.15556438,
-1.06327114
],
[
-1.70797415,
-1.05050971,
-0.43527869
],
[
2.26023409,
-1.12542911,
-1.68390278
],
[
3.081948,
0.38573966,
-1.90558186
],
[
0.57290748,
0.79077518,
1.26219107
],
[
-2.09791232,
1.24611774,
-0.57511408
],
[
-0.55084587,
0.23475568,
-1.59768442
],
[
3.51501476,
-0.44792064,
1.62548257
],
[
2.19156731,
-1.90096153,
-0.38159446
],
[
-2.38770917,
0.73278673,
-1.06342289
],
[
-1.47384091,
-0.20758717,
-1.03403264
],
[
-3.79656965,
-1.64107246,
1.10216124
],
[
-0.88012524,
-0.98985446,
-0.11567037
],
[
-1.68850896,
0.09236008,
1.77609672
],
[
1.96986802,
1.87663944,
-0.145779
],
[
-0.00088982,
-0.4126691,
-1.61140352
],
[
1.62434325,
-3.86045518,
1.29070577
],
[
-0.18953137,
-0.66495182,
1.84790589
],
[
0.93776616,
-0.48585491,
-0.89335888
],
[
1.85829259,
-1.03185589,
-2.69436123
],
[
-1.04750744,
1.55213859,
0.22103473
],
[
-0.66837175,
-1.4286672,
1.67462905
],
[
2.17718181,
-2.23463443,
-0.66158617
],
[
-0.98789468,
2.37992941,
-0.17559735
],
[
-2.49004686,
-1.30798174,
0.29446747
],
[
-1.95487784,
4.33365871,
-2.35782915
],
[
-0.64055902,
0.1536754,
-0.70248923
],
[
1.76780026,
-0.01490998,
0.43247404
],
[
0.23695328,
-0.38200913,
-0.5993225
],
[
-0.24186299,
-2.15420377,
0.16931826
],
[
1.23929548,
2.46401124,
1.35966641
],
[
2.48970186,
0.01045287,
1.40385816
],
[
-2.89455093,
-1.74067278,
-1.52985658
],
[
2.15717533,
0.46232549,
2.17983777
],
[
-0.23546046,
0.79750573,
-2.56831635
],
[
0.22504884,
-0.75154953,
-1.00584298
],
[
0.88405006,
0.56965028,
1.1450683
],
[
1.75403648,
-0.98867891,
-1.88909127
],
[
0.14257624,
4.23878643,
0.83578223
],
[
3.48699355,
-1.75023441,
-0.48539643
],
[
-2.14393075,
1.40484676,
2.01331235
],
[
-2.27458257,
-0.49193022,
-0.15216066
],
[
0.16299972,
-0.77812048,
-7.5011725
],
[
-2.07361237,
1.35179888,
-0.94190115
],
[
0.85677229,
-1.19804776,
-0.70657663
],
[
-3.11747421,
4.36634944,
3.40076425
],
[
-0.83061279,
0.40301195,
0.11323123
],
[
-0.43515475,
-0.1772705,
-0.37389694
],
[
0.16949551,
0.24441267,
0.24830391
],
[
-1.83080565,
-0.02188676,
-0.27701205
],
[
-0.27369643,
-3.4725032,
1.88391952
],
[
-1.46367504,
-3.03097596,
-3.83273122
],
[
1.72925152,
-0.28770106,
0.35013602
],
[
-0.33158827,
0.80375885,
1.31700214
],
[
-1.54424552,
2.51474989,
-0.91908057
],
[
3.28673318,
0.60625992,
2.49380988
],
[
-1.01599244,
-0.38302584,
0.64061011
],
[
-1.15556687,
-0.52803691,
6.48355331
],
[
-1.5574276,
1.02350446,
2.30531055
],
[
-0.6446581,
-1.33591264,
0.14094598
],
[
1.74898529,
2.26903046,
0.98123626
],
[
-0.34448929,
0.85159341,
-3.12414934
],
[
2.17979187,
-1.06254339,
1.74484652
],
[
-2.91781125,
3.38409817,
-1.11273064
],
[
0.85522495,
1.10618995,
-3.64576951
],
[
-1.5658004,
0.12579673,
3.43325204
],
[
-0.49989497,
1.19758681,
3.03773514
],
[
-1.21084165,
1.7377327,
2.25267413
],
[
1.07199476,
0.09076716,
-0.69698059
],
[
-0.30411543,
0.71870476,
-2.7598134
],
[
0.4633995,
-0.15428435,
0.25339453
],
[
0.12069799,
-1.80083981,
0.6622524
],
[
-1.58114953,
0.82624603,
0.61288948
],
[
2.07247946,
-4.60880645,
-0.25092477
],
[
0.33231121,
-0.04073727,
-0.26963406
],
[
-1.50340606,
0.57933823,
3.97336668
],
[
0.44996099,
-1.93793825,
-2.69979738
],
[
0.2234751,
0.16674497,
-0.93764015
],
[
2.20595763,
-0.16468664,
3.36432215
],
[
1.66805179,
-0.18338906,
-0.77726801
],
[
1.43411398,
-4.25301846,
0.71008881
],
[
0.39808071,
0.10756503,
0.24637437
],
[
2.72119054,
0.31592102,
4.02373399
],
[
-1.93557375,
1.98461945,
1.69131075
],
[
-0.43852079,
-0.56731103,
-1.94901071
],
[
-0.57766178,
1.40384873,
-0.03630078
],
[
0.01526212,
0.70792882,
-0.31359301
],
[
-1.28032327,
1.77119312,
0.87312137
],
[
-0.72444545,
-0.88100099,
-0.18717437
],
[
2.03914448,
-4.38390046,
1.06756816
]
] |
[
[
0.14354453171034562,
0.012285165152498525,
0.004755185958334514
],
[
0,
0.14156956749047078,
-0.023616971798718685
],
[
0,
0,
0.15312189290810055
]
] | true
| null | null | null | null | null | 7.543184
| 2.723456
| null |
CO_1213398153895579833339430
|
12133981538955798333394308247764567702727071137695779799622247789559351482605685510977669113114554758305196897087946825260190838318121398489951184260341919
|
11234381588348897007894501002935132840229158951010955870162673466523548299968780442290228649856325165257414135797572667054659327072029844098003176777211461
|
[
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] |
[
[
0.634796278804,
7.672838898663,
0.8954898137570001
],
[
5.8052528845169995,
2.148964666045,
2.279998207105
],
[
0.4116757149479999,
8.049595893245,
8.831261868481
],
[
4.167724846290999,
1.004681796541,
10.073105540624999
],
[
4.152438941172999,
5.037589940991,
0.903125301378
],
[
3.4020001493479994,
8.843148370446,
6.901443189849
],
[
3.4886190903069996,
6.977929674517,
3.5576192523829997
],
[
6.778802969921,
0.077202743098,
9.660528357844
],
[
0.6231977280759999,
9.942574184865,
9.865369715177
],
[
7.72706307787,
7.708238459213001,
7.242468629836
],
[
9.554593086178999,
3.4540355096770003,
8.352141275771
],
[
4.8047348724029995,
9.179824608859,
0.08569018559599999
],
[
7.051657532948999,
8.545929433255,
0.6604126183709998
],
[
8.104374036981,
5.94215966689,
0.9608995253359999
],
[
10.239458751531,
6.092412309117,
5.261033059614
],
[
2.130726262481,
1.052719528559,
5.8893853700709995
],
[
5.7016664300999995,
0.081757134321,
3.8442689506959997
],
[
1.1604856520659999,
7.995513818351,
5.574527234653
],
[
0.486847889313,
1.6846598030580002,
8.599291048133
],
[
5.6737960388949995,
9.043467615027,
6.300459870592
],
[
1.104591246366,
3.673639589483,
9.524413957166999
],
[
1.901904468555,
0.936228556767,
10.319059943485998
],
[
5.833232110635,
2.596721555354,
4.477873838344999
],
[
2.810990810449,
5.296693590151,
9.651362414881
],
[
0.366932723511,
9.969815995939,
4.481656320335
],
[
7.451194507786999,
8.830753240737,
4.861576497418
],
[
5.074376268171,
1.096445911113,
8.050848924418
],
[
6.4384272287329996,
1.045090130733,
6.245162297277
],
[
9.800000193293998,
2.9658491521099997,
6.08931042752
],
[
9.831765430386,
9.004443562158,
5.956579952136999
],
[
5.243364715435999,
7.3391953987209995,
1.5321804523820002
],
[
9.759531971340998,
10.561242265916,
7.59740828574
],
[
5.513006874519,
3.0724071128820003,
8.199064738201
],
[
0.734942382484,
6.115786586113,
10.013154765254999
],
[
8.353926283600998,
10.003651635605001,
3.0229288837279995
],
[
8.385649759237,
7.786233729786,
1.9981787655510002
],
[
3.9416565371839996,
4.8609725514290005,
4.946017600217
],
[
1.670322444243,
1.108048513347,
3.905117621077
],
[
4.74055988762,
9.518233840684001,
8.427803681631
],
[
7.240957516277999,
5.76040669929,
7.79046710014
],
[
2.172141411089,
3.314001188361,
4.674166154719
],
[
9.16090838455,
5.486329564369,
9.1672768281
],
[
9.409600582887,
1.1458256563220002,
1.762366039593
],
[
7.51464483365,
2.7824794284610004,
6.8809796274799995
],
[
4.219460251777,
2.737717476673,
6.300882699326
],
[
1.360965268911,
4.444346141338,
0.983303371238
],
[
8.08855710665,
3.341739649986,
4.67679933594
],
[
8.957241110651001,
7.794771892450001,
9.949803493096999
],
[
1.5843737491269998,
5.184989484308,
5.362427713421
],
[
0.0031260314750000003,
0.956348187599,
5.960258447080999
],
[
5.2143591458000005,
0.304531324027,
1.6254663259270001
],
[
9.961640830095,
8.097020737349,
3.2892722932789997
],
[
0.7082562727099999,
5.0993648159089995,
7.959744198776
],
[
2.934470761394,
1.2471423687260002,
1.9030570983450001
],
[
5.394663568431,
2.644938926933,
10.374658605832998
],
[
4.971545347464001,
5.0566634355560005,
9.425017383922999
],
[
8.558536454046,
4.666560278295,
6.318317108844999
],
[
9.257521282212998,
1.413002518694,
10.103315364173
],
[
8.148235901812999,
6.652274851523,
4.661147935533999
],
[
7.592774909789,
3.954944574976,
2.6666361376560004
],
[
3.4741411772979998,
3.237675509002,
9.206200235429
],
[
10.193254799802,
1.728386185612,
3.9402215140209993
],
[
8.623313636412,
9.835720347169,
9.236280401082999
],
[
2.3399242505399998,
6.774852434323,
7.534023247127999
],
[
4.383553824,
0.31596485373300004,
5.882361968613999
],
[
3.93122528293,
7.284310229319001,
9.956213143852999
],
[
9.792900449065,
6.842481445523,
7.301791379967
],
[
10.412980328747999,
5.754605398173,
1.4490816592700002
],
[
8.092964232256,
1.613828980859,
8.316922324154
],
[
6.190024656605999,
8.626957442299,
3.3709284984349996
],
[
9.255352300074,
9.609374500309,
0.8355735419079999
],
[
3.9555460276919994,
1.474724558447,
3.784159475739
],
[
0.684854094664,
2.261006916944,
0.7147700395
],
[
1.163304087217,
3.056218418326,
6.646020294212001
],
[
2.638074242618,
9.510276864835,
0.6668371163979999
],
[
3.0905643773700002,
2.9864020312950004,
0.47429978177199994
],
[
7.555433307185,
2.184871444179,
0.37643614661299996
],
[
10.539233613621999,
4.257003213281,
4.02896264301
],
[
9.369606961360999,
3.193304537435,
1.9393240331939998
],
[
1.10756163273,
9.550019475948,
7.354780738328999
],
[
6.403902357844999,
8.412848219653,
8.758711231372
],
[
7.916179810374,
1.359015547097,
3.505687672599
],
[
7.424839603149999,
3.7942728382110005,
9.490835720932001
],
[
2.995420954431,
1.212482500486,
7.723930553564
],
[
4.92555915422,
4.002982306994,
2.540098987786
],
[
6.479355423237999,
4.314984523352,
0.711771558382
],
[
1.1912143682719998,
2.978878303799,
2.715960519782
],
[
2.7871088792619996,
7.148798598127,
1.5630477960729998
],
[
3.127489503931,
9.442478781107,
4.6712842348470005
],
[
6.325852688116001,
5.03698762011,
4.505467964307999
],
[
4.1546122701509995,
9.047472520534,
2.4780482223159996
],
[
3.017137891675,
4.929225017576,
7.225459877631
],
[
8.488245609866,
0.98516448659,
5.544984308292
],
[
9.721740712832998,
3.7775452249720005,
10.3867695905
],
[
1.7190719851099998,
9.213776485888001,
3.026831891923
],
[
6.400484206019,
6.546689057787,
10.218147814428
],
[
2.538229849121,
9.53230912864,
8.806585364249
],
[
3.343137189588,
6.977443590999,
5.695614343152
],
[
2.692962836436,
5.157272156749,
2.6824467105529997
],
[
7.292522054986999,
0.197244237978,
1.29547011067
],
[
7.57151272573,
9.899164813301,
6.677560148824
],
[
1.1556297073169999,
6.460588872903,
3.185399242865
],
[
5.462328684686999,
4.7967566918880005,
6.8867736541980005
],
[
4.8635403535799995,
6.758008583721001,
7.817306457221999
],
[
5.8773076790009995,
6.8296319333949995,
5.696465827612
],
[
6.662840992598,
5.962289864755,
2.546214043472
],
[
9.143962815998,
5.716616914538,
3.1122093434549996
],
[
0.755030748739,
0.494674515829,
1.842873410261
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_2_of_40_of_AIMD_NVT_simulation_at_3000_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4582708517449576799535507
|
4582708517449576799535507255721900281227984962135679552588894094784457200630765295527125932736242928027408322461781930147150836490508462599137822934423228
| 2025-04-16T17:57:27
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -623.483158
|
[
[
-0.00014058,
-0.000342,
-0.00029075
],
[
-0.00112424,
0.00118299,
-0.00225623
],
[
-0.00039426,
0.001098,
0.00256456
],
[
-0.00073532,
-0.0006912,
0.00049341
],
[
-0.00043421,
0.00112095,
0.00020573
],
[
-0.00052323,
0.00028708,
-0.0007596
],
[
0.0003506,
0.00100252,
0.00046463
],
[
-0.00010107,
-0.00220037,
-0.00127699
],
[
-0.00007934,
-0.00142931,
0.00075188
],
[
-0.00250963,
0.00399569,
-0.00085966
],
[
-0.00519381,
0.00230552,
-0.00312904
],
[
-0.00593963,
0.00221121,
0.00401541
],
[
0.00167745,
-0.00057714,
0.00066767
],
[
-0.00242853,
0.00156936,
-0.00420252
],
[
-0.0027244,
0.00016766,
0.00351787
],
[
-0.00295802,
-0.00343112,
0.00047603
],
[
-0.00601963,
-0.00388858,
-0.00234646
],
[
-0.00562075,
-0.00240504,
0.00178115
],
[
0.00270485,
0.00483385,
-0.00027985
],
[
0.00633966,
0.00263566,
-0.00314054
],
[
0.0063445,
0.00270732,
0.00340077
],
[
-0.00088735,
-0.00116025,
0.00018226
],
[
0.00295269,
0.00049791,
-0.00410189
],
[
0.00339209,
0.00000696,
0.00394188
],
[
0.00261898,
-0.00376155,
0.00018961
],
[
0.00613007,
-0.00321697,
-0.00202492
],
[
0.00582238,
-0.00275582,
0.00180328
],
[
-0.00012137,
0.00024414,
-0.0008693
],
[
-0.00065693,
-0.0006349,
0.00046439
],
[
0.00013882,
0.00110583,
0.00037187
],
[
-0.00055417,
-0.00150095,
0.0005753
],
[
-0.00048566,
0.0010393,
0.00041779
],
[
-0.00040929,
-0.00221866,
-0.00106907
],
[
-0.00018295,
0.00121046,
0.00239518
],
[
-0.00027429,
-0.00041369,
-0.00026596
],
[
-0.00072113,
0.00122154,
-0.002096
],
[
-0.00277104,
-0.00015701,
0.00335757
],
[
0.00172812,
-0.00093941,
0.0006567
],
[
-0.00262255,
0.00122457,
-0.00403755
],
[
-0.00547917,
-0.00238439,
0.0016674
],
[
-0.00263445,
-0.00349412,
0.00050182
],
[
-0.00600363,
-0.00396105,
-0.00224584
],
[
-0.00604472,
0.00252796,
0.0038821
],
[
-0.00245608,
0.00442513,
-0.0008711
],
[
-0.00539797,
0.00268934,
-0.00299582
],
[
0.00300803,
0.00029238,
0.00421071
],
[
-0.00103092,
-0.00082036,
0.00004305
],
[
0.00257352,
0.00078707,
-0.00422878
],
[
0.00615881,
-0.00278034,
0.00205347
],
[
0.00313647,
-0.00381345,
-0.00003499
],
[
0.00640402,
-0.00321987,
-0.002058
],
[
0.00624549,
0.00244475,
0.00374711
],
[
0.00278327,
0.00454238,
-0.00048891
],
[
0.00614388,
0.00235784,
-0.00326576
],
[
0.00389071,
0.00293573,
0.00271422
],
[
0.00093716,
0.00363138,
0.00048127
],
[
0.00459484,
0.00235143,
-0.0032272
],
[
0.00088277,
0.00044106,
0.00365335
],
[
-0.00265232,
-0.00019389,
-0.000243
],
[
0.00100095,
0.00019435,
-0.00341403
],
[
0.005094,
-0.00337493,
0.00227588
],
[
0.0009895,
-0.00344705,
0.00025502
],
[
0.00397071,
-0.00245866,
-0.00250051
],
[
0.00123074,
0.00209343,
0.00214537
],
[
0.00119384,
-0.00102751,
-0.00028895
],
[
0.00086636,
0.00136396,
-0.00181922
],
[
0.00096728,
0.000116,
-0.00111981
],
[
0.00131707,
-0.00015948,
-0.00032041
],
[
0.00097582,
0.00067768,
0.00156483
],
[
0.00076329,
-0.00207411,
0.0012741
],
[
0.00094417,
0.0012311,
0.00029062
],
[
0.00103853,
-0.00199243,
-0.00152071
],
[
-0.00525921,
0.00297619,
0.00373335
],
[
-0.00230834,
0.00347969,
-0.00050618
],
[
-0.00566827,
0.00276794,
-0.0032561
],
[
-0.00183738,
0.0002038,
0.00358217
],
[
0.00139063,
-0.00016386,
0.00001236
],
[
-0.00206354,
0.00068754,
-0.003561
],
[
-0.0057697,
-0.00314588,
0.00280878
],
[
-0.00187918,
-0.00345546,
0.00003282
],
[
-0.00509364,
-0.00340379,
-0.00283596
],
[
-0.00260906,
-0.00051456,
-0.00026
],
[
0.00116287,
-0.00004967,
-0.0035732
],
[
0.00103241,
0.00016574,
0.00384391
],
[
0.00061698,
-0.00356241,
0.00036407
],
[
0.00371664,
-0.00255475,
-0.0028478
],
[
0.0048817,
-0.00338126,
0.00251106
],
[
0.00103658,
0.00406996,
0.00059715
],
[
0.00478046,
0.00271081,
-0.00349904
],
[
0.00408998,
0.00318367,
0.00285549
],
[
0.00077799,
-0.00018523,
-0.0001195
],
[
0.00097888,
0.00062135,
0.00147404
],
[
0.00073076,
0.00009422,
-0.00124233
],
[
0.00122344,
0.00116072,
0.00048361
],
[
0.00185573,
-0.00207823,
-0.00158132
],
[
0.00131107,
-0.00220834,
0.00114778
],
[
0.00060836,
-0.000938,
-0.00010995
],
[
0.00084589,
0.00149981,
-0.00189901
],
[
0.00092463,
0.00225659,
0.00203911
],
[
0.00184301,
0.00012997,
0.00016396
],
[
-0.00221499,
0.00102792,
-0.00348382
],
[
-0.00174993,
0.00049453,
0.00333144
],
[
-0.00181922,
-0.00349725,
0.00027783
],
[
-0.00563754,
-0.00343962,
-0.00283072
],
[
-0.00605859,
-0.00300817,
0.00259909
],
[
-0.00183472,
0.00322383,
-0.00020452
],
[
-0.00584565,
0.00245697,
-0.00334683
],
[
-0.00515782,
0.00252936,
0.00349339
]
] |
[
[
0.034523456603917514,
-0.00006319262725818948,
0.000014862144217352446
],
[
0,
0.01929783828986453,
0.00004822882758170378
],
[
0,
0,
0.019292641565675755
]
] | true
| null | null | null | null | null | 0.007691
| 0.004092
| null |
CO_6706340056266361658027294
|
6706340056266361658027294435587478946623763127494724753268722630494722528879819518746722326321018607606643805997735658958399613885573325298361153332546157
|
7942362175430194605296639209224547695703660015324860576290418924654387106758772953647519835256802278450757767332311931222934112756501613251893102842913638
|
[
[
10.313626,
0,
0
],
[
0,
10.524108,
0
],
[
0,
0,
10.524108
]
] |
[
[
0,
1.7540215080360002,
0
],
[
0,
1.7540215080360002,
3.508032491964
],
[
0,
1.7540215080360002,
7.016075508036
],
[
0,
5.262054,
0
],
[
0,
5.262054,
3.508032491964
],
[
0,
5.262054,
7.016075508036
],
[
0,
8.770086491964,
0
],
[
0,
8.770086491964,
3.508032491964
],
[
0,
8.770086491964,
7.016075508036
],
[
3.4378718954579996,
1.7540215080360002,
0
],
[
3.4378718954579996,
1.7540215080360002,
3.508032491964
],
[
3.4378718954579996,
1.7540215080360002,
7.016075508036
],
[
3.4378718954579996,
5.262054,
0
],
[
3.4378718954579996,
5.262054,
3.508032491964
],
[
3.4378718954579996,
5.262054,
7.016075508036
],
[
3.4378718954579996,
8.770086491964,
0
],
[
3.4378718954579996,
8.770086491964,
3.508032491964
],
[
3.4378718954579996,
8.770086491964,
7.016075508036
],
[
6.875754104542,
1.7540215080360002,
0
],
[
6.875754104542,
1.7540215080360002,
3.508032491964
],
[
6.875754104542,
1.7540215080360002,
7.016075508036
],
[
6.875754104542,
5.262054,
0
],
[
6.875754104542,
5.262054,
3.508032491964
],
[
6.875754104542,
5.262054,
7.016075508036
],
[
6.875754104542,
8.770086491964,
0
],
[
6.875754104542,
8.770086491964,
3.508032491964
],
[
6.875754104542,
8.770086491964,
7.016075508036
],
[
0,
0,
1.7540215080360002
],
[
0,
0,
5.262054
],
[
0,
0,
8.770086491964
],
[
0,
3.508032491964,
1.7540215080360002
],
[
0,
3.508032491964,
5.262054
],
[
0,
3.508032491964,
8.770086491964
],
[
0,
7.016075508036,
1.7540215080360002
],
[
0,
7.016075508036,
5.262054
],
[
0,
7.016075508036,
8.770086491964
],
[
3.4378718954579996,
0,
1.7540215080360002
],
[
3.4378718954579996,
0,
5.262054
],
[
3.4378718954579996,
0,
8.770086491964
],
[
3.4378718954579996,
3.508032491964,
1.7540215080360002
],
[
3.4378718954579996,
3.508032491964,
5.262054
],
[
3.4378718954579996,
3.508032491964,
8.770086491964
],
[
3.4378718954579996,
7.016075508036,
1.7540215080360002
],
[
3.4378718954579996,
7.016075508036,
5.262054
],
[
3.4378718954579996,
7.016075508036,
8.770086491964
],
[
6.875754104542,
0,
1.7540215080360002
],
[
6.875754104542,
0,
5.262054
],
[
6.875754104542,
0,
8.770086491964
],
[
6.875754104542,
3.508032491964,
1.7540215080360002
],
[
6.875754104542,
3.508032491964,
5.262054
],
[
6.875754104542,
3.508032491964,
8.770086491964
],
[
6.875754104542,
7.016075508036,
1.7540215080360002
],
[
6.875754104542,
7.016075508036,
5.262054
],
[
6.875754104542,
7.016075508036,
8.770086491964
],
[
1.718941104542,
1.7540215080360002,
1.7540215080360002
],
[
1.718941104542,
1.7540215080360002,
5.262054
],
[
1.718941104542,
1.7540215080360002,
8.770086491964
],
[
1.718941104542,
5.262054,
1.7540215080360002
],
[
1.718941104542,
5.262054,
5.262054
],
[
1.718941104542,
5.262054,
8.770086491964
],
[
1.718941104542,
8.770086491964,
1.7540215080360002
],
[
1.718941104542,
8.770086491964,
5.262054
],
[
1.718941104542,
8.770086491964,
8.770086491964
],
[
5.156813,
1.7540215080360002,
1.7540215080360002
],
[
5.156813,
1.7540215080360002,
5.262054
],
[
5.156813,
1.7540215080360002,
8.770086491964
],
[
5.156813,
5.262054,
1.7540215080360002
],
[
5.156813,
5.262054,
5.262054
],
[
5.156813,
5.262054,
8.770086491964
],
[
5.156813,
8.770086491964,
1.7540215080360002
],
[
5.156813,
8.770086491964,
5.262054
],
[
5.156813,
8.770086491964,
8.770086491964
],
[
8.594684895458,
1.7540215080360002,
1.7540215080360002
],
[
8.594684895458,
1.7540215080360002,
5.262054
],
[
8.594684895458,
1.7540215080360002,
8.770086491964
],
[
8.594684895458,
5.262054,
1.7540215080360002
],
[
8.594684895458,
5.262054,
5.262054
],
[
8.594684895458,
5.262054,
8.770086491964
],
[
8.594684895458,
8.770086491964,
1.7540215080360002
],
[
8.594684895458,
8.770086491964,
5.262054
],
[
8.594684895458,
8.770086491964,
8.770086491964
],
[
1.718941104542,
0,
0
],
[
1.718941104542,
0,
3.508032491964
],
[
1.718941104542,
0,
7.016075508036
],
[
1.718941104542,
3.508032491964,
0
],
[
1.718941104542,
3.508032491964,
3.508032491964
],
[
1.718941104542,
3.508032491964,
7.016075508036
],
[
1.718941104542,
7.016075508036,
0
],
[
1.718941104542,
7.016075508036,
3.508032491964
],
[
1.718941104542,
7.016075508036,
7.016075508036
],
[
5.156813,
0,
0
],
[
5.156813,
0,
3.508032491964
],
[
5.156813,
0,
7.016075508036
],
[
5.156813,
3.508032491964,
0
],
[
5.156813,
3.508032491964,
3.508032491964
],
[
5.156813,
3.508032491964,
7.016075508036
],
[
5.156813,
7.016075508036,
0
],
[
5.156813,
7.016075508036,
3.508032491964
],
[
5.156813,
7.016075508036,
7.016075508036
],
[
8.594684895458,
0,
0
],
[
8.594684895458,
0,
3.508032491964
],
[
8.594684895458,
0,
7.016075508036
],
[
8.594684895458,
3.508032491964,
0
],
[
8.594684895458,
3.508032491964,
3.508032491964
],
[
8.594684895458,
3.508032491964,
7.016075508036
],
[
8.594684895458,
7.016075508036,
0
],
[
8.594684895458,
7.016075508036,
3.508032491964
],
[
8.594684895458,
7.016075508036,
7.016075508036
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_1_strain_-0.0200"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1057596148440064433765768
|
10575961484400644337657682641575421848680574973886342937382029935711905632122185003116387030937829109859823384647121192754730490546965330259350528784957188
| 2025-04-17T18:26:41
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -623.958312
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.008054765849445604,
0,
0
],
[
0,
0.008054765849445604,
0
],
[
0,
0,
0.01582318721973452
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8551028608084634308580120
|
8551028608084634308580120775842172013922218148590665704694898539361639076438728692594570881716954144392526992696724866494985002773723325889472790670594183
|
7064793467230756256178266993000016005231332225950311546890986317972532080509114017663385177984640842704972164636046105349568157776424164373626418816224589
|
[
[
10.524108,
0,
0
],
[
0,
10.524108,
0
],
[
0,
0,
10.418867
]
] |
[
[
0,
1.7540215080360002,
0
],
[
0,
1.7540215080360002,
3.472952193711
],
[
0,
1.7540215080360002,
6.945914806289
],
[
0,
5.262054,
0
],
[
0,
5.262054,
3.472952193711
],
[
0,
5.262054,
6.945914806289
],
[
0,
8.770086491964,
0
],
[
0,
8.770086491964,
3.472952193711
],
[
0,
8.770086491964,
6.945914806289
],
[
3.508032491964,
1.7540215080360002,
0
],
[
3.508032491964,
1.7540215080360002,
3.472952193711
],
[
3.508032491964,
1.7540215080360002,
6.945914806289
],
[
3.508032491964,
5.262054,
0
],
[
3.508032491964,
5.262054,
3.472952193711
],
[
3.508032491964,
5.262054,
6.945914806289
],
[
3.508032491964,
8.770086491964,
0
],
[
3.508032491964,
8.770086491964,
3.472952193711
],
[
3.508032491964,
8.770086491964,
6.945914806289
],
[
7.016075508036,
1.7540215080360002,
0
],
[
7.016075508036,
1.7540215080360002,
3.472952193711
],
[
7.016075508036,
1.7540215080360002,
6.945914806289
],
[
7.016075508036,
5.262054,
0
],
[
7.016075508036,
5.262054,
3.472952193711
],
[
7.016075508036,
5.262054,
6.945914806289
],
[
7.016075508036,
8.770086491964,
0
],
[
7.016075508036,
8.770086491964,
3.472952193711
],
[
7.016075508036,
8.770086491964,
6.945914806289
],
[
0,
0,
1.736481306289
],
[
0,
0,
5.2094335
],
[
0,
0,
8.682385693711
],
[
0,
3.508032491964,
1.736481306289
],
[
0,
3.508032491964,
5.2094335
],
[
0,
3.508032491964,
8.682385693711
],
[
0,
7.016075508036,
1.736481306289
],
[
0,
7.016075508036,
5.2094335
],
[
0,
7.016075508036,
8.682385693711
],
[
3.508032491964,
0,
1.736481306289
],
[
3.508032491964,
0,
5.2094335
],
[
3.508032491964,
0,
8.682385693711
],
[
3.508032491964,
3.508032491964,
1.736481306289
],
[
3.508032491964,
3.508032491964,
5.2094335
],
[
3.508032491964,
3.508032491964,
8.682385693711
],
[
3.508032491964,
7.016075508036,
1.736481306289
],
[
3.508032491964,
7.016075508036,
5.2094335
],
[
3.508032491964,
7.016075508036,
8.682385693711
],
[
7.016075508036,
0,
1.736481306289
],
[
7.016075508036,
0,
5.2094335
],
[
7.016075508036,
0,
8.682385693711
],
[
7.016075508036,
3.508032491964,
1.736481306289
],
[
7.016075508036,
3.508032491964,
5.2094335
],
[
7.016075508036,
3.508032491964,
8.682385693711
],
[
7.016075508036,
7.016075508036,
1.736481306289
],
[
7.016075508036,
7.016075508036,
5.2094335
],
[
7.016075508036,
7.016075508036,
8.682385693711
],
[
1.7540215080360002,
1.7540215080360002,
1.736481306289
],
[
1.7540215080360002,
1.7540215080360002,
5.2094335
],
[
1.7540215080360002,
1.7540215080360002,
8.682385693711
],
[
1.7540215080360002,
5.262054,
1.736481306289
],
[
1.7540215080360002,
5.262054,
5.2094335
],
[
1.7540215080360002,
5.262054,
8.682385693711
],
[
1.7540215080360002,
8.770086491964,
1.736481306289
],
[
1.7540215080360002,
8.770086491964,
5.2094335
],
[
1.7540215080360002,
8.770086491964,
8.682385693711
],
[
5.262054,
1.7540215080360002,
1.736481306289
],
[
5.262054,
1.7540215080360002,
5.2094335
],
[
5.262054,
1.7540215080360002,
8.682385693711
],
[
5.262054,
5.262054,
1.736481306289
],
[
5.262054,
5.262054,
5.2094335
],
[
5.262054,
5.262054,
8.682385693711
],
[
5.262054,
8.770086491964,
1.736481306289
],
[
5.262054,
8.770086491964,
5.2094335
],
[
5.262054,
8.770086491964,
8.682385693711
],
[
8.770086491964,
1.7540215080360002,
1.736481306289
],
[
8.770086491964,
1.7540215080360002,
5.2094335
],
[
8.770086491964,
1.7540215080360002,
8.682385693711
],
[
8.770086491964,
5.262054,
1.736481306289
],
[
8.770086491964,
5.262054,
5.2094335
],
[
8.770086491964,
5.262054,
8.682385693711
],
[
8.770086491964,
8.770086491964,
1.736481306289
],
[
8.770086491964,
8.770086491964,
5.2094335
],
[
8.770086491964,
8.770086491964,
8.682385693711
],
[
1.7540215080360002,
0,
0
],
[
1.7540215080360002,
0,
3.472952193711
],
[
1.7540215080360002,
0,
6.945914806289
],
[
1.7540215080360002,
3.508032491964,
0
],
[
1.7540215080360002,
3.508032491964,
3.472952193711
],
[
1.7540215080360002,
3.508032491964,
6.945914806289
],
[
1.7540215080360002,
7.016075508036,
0
],
[
1.7540215080360002,
7.016075508036,
3.472952193711
],
[
1.7540215080360002,
7.016075508036,
6.945914806289
],
[
5.262054,
0,
0
],
[
5.262054,
0,
3.472952193711
],
[
5.262054,
0,
6.945914806289
],
[
5.262054,
3.508032491964,
0
],
[
5.262054,
3.508032491964,
3.472952193711
],
[
5.262054,
3.508032491964,
6.945914806289
],
[
5.262054,
7.016075508036,
0
],
[
5.262054,
7.016075508036,
3.472952193711
],
[
5.262054,
7.016075508036,
6.945914806289
],
[
8.770086491964,
0,
0
],
[
8.770086491964,
0,
3.472952193711
],
[
8.770086491964,
0,
6.945914806289
],
[
8.770086491964,
3.508032491964,
0
],
[
8.770086491964,
3.508032491964,
3.472952193711
],
[
8.770086491964,
3.508032491964,
6.945914806289
],
[
8.770086491964,
7.016075508036,
0
],
[
8.770086491964,
7.016075508036,
3.472952193711
],
[
8.770086491964,
7.016075508036,
6.945914806289
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_3_strain_-0.0100"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1017849750320286072918543
|
10178497503202860729185436619844336269564681062562424191112552711547103482024182785224541178933723774466100836345456902102456189620198217737498994478243218
| 2025-04-16T18:33:43
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -620.276646
|
[
[
-0.00018835,
0.00050733,
0.00000731
],
[
-0.00026558,
-0.00022341,
-0.0013661
],
[
-0.00008963,
-0.00019151,
0.00134035
],
[
-0.00026416,
0.00105473,
0.00011664
],
[
-0.00043565,
0.00133292,
-0.00176731
],
[
-0.00029812,
0.00120676,
0.00171602
],
[
-0.00040883,
-0.00165896,
0.00016702
],
[
-0.00045647,
-0.00110355,
-0.00111738
],
[
-0.00035545,
-0.00102371,
0.00092887
],
[
0.00293745,
0.00379214,
-0.00001643
],
[
0.00285154,
0.00204168,
-0.00097324
],
[
0.00308209,
0.00210057,
0.00095216
],
[
-0.00141801,
-0.00065668,
-0.00000302
],
[
0.00308323,
-0.00038765,
-0.0026372
],
[
0.00298141,
-0.00064258,
0.00261943
],
[
0.00296518,
-0.00316198,
0.0001442
],
[
0.00297962,
-0.0015644,
-0.00088623
],
[
0.00294763,
-0.00138233,
0.00085634
],
[
-0.00279732,
0.0032255,
0.00003952
],
[
-0.00272133,
0.00150481,
-0.0011051
],
[
-0.00297326,
0.00150713,
0.00099183
],
[
0.0016483,
-0.00013012,
0.00037801
],
[
-0.00272176,
0.00002093,
-0.00310041
],
[
-0.00271363,
-0.0001777,
0.0025862
],
[
-0.00250694,
-0.00318943,
0.00017879
],
[
-0.00257431,
-0.00161872,
-0.00124471
],
[
-0.00252343,
-0.00138084,
0.00092256
],
[
-0.0002824,
0.00113303,
0.00232682
],
[
-0.0002947,
0.0009753,
-0.00008942
],
[
-0.00042458,
0.00124324,
-0.0021708
],
[
-0.00034988,
-0.00089163,
0.00154386
],
[
-0.00044911,
-0.00155511,
-0.00000933
],
[
-0.00044735,
-0.00101788,
-0.00153686
],
[
-0.00007223,
-0.0002211,
0.00194235
],
[
-0.00021195,
0.00048117,
-0.00018824
],
[
-0.00024709,
-0.00024177,
-0.00176638
],
[
0.00291362,
-0.00072768,
0.0032254
],
[
-0.00141318,
-0.0007452,
-0.00020108
],
[
0.00306563,
-0.00047929,
-0.00303251
],
[
0.00292468,
-0.00123365,
0.0014495
],
[
0.00300003,
-0.00304398,
-0.00002396
],
[
0.00300096,
-0.00146457,
-0.00128531
],
[
0.0030644,
0.00206051,
0.00153984
],
[
0.00298194,
0.0037679,
-0.00020012
],
[
0.00288527,
0.00201593,
-0.0013694
],
[
-0.00268833,
-0.00025873,
0.00319787
],
[
0.00168073,
-0.00020174,
0.00019701
],
[
-0.0026909,
-0.00006817,
-0.00352453
],
[
-0.00253978,
-0.00123751,
0.0015387
],
[
-0.00249636,
-0.00308205,
0.00001151
],
[
-0.00258673,
-0.00150989,
-0.00166518
],
[
-0.00300169,
0.00147186,
0.00160024
],
[
-0.00281487,
0.00318605,
-0.00014162
],
[
-0.00274354,
0.00147001,
-0.00152214
],
[
-0.00259298,
0.00075587,
0.00182568
],
[
-0.00226512,
0.00226231,
-0.00013508
],
[
-0.00245466,
0.00064354,
-0.00163311
],
[
-0.00233073,
0.00057247,
0.00289716
],
[
0.00210961,
0.000401,
-0.00026256
],
[
-0.00221859,
0.00078738,
-0.00273396
],
[
-0.0021689,
-0.00140643,
0.00125156
],
[
-0.00196033,
-0.00264268,
-0.00003531
],
[
-0.00209331,
-0.00149488,
-0.0013769
],
[
0.00029043,
0.00248003,
0.00183576
],
[
0.00017614,
0.00323143,
0.00009161
],
[
0.00010097,
0.00229561,
-0.0018591
],
[
0.00011266,
-0.00050016,
0.00258893
],
[
-0.00000156,
-0.0006971,
-0.00003641
],
[
0.00002858,
-0.00041438,
-0.00239197
],
[
-0.00007639,
-0.00200056,
0.00159354
],
[
-0.00018575,
-0.00245756,
0.00001556
],
[
0.00000132,
-0.00191085,
-0.0016494
],
[
0.00229566,
0.00064801,
0.00208882
],
[
0.00214637,
0.00207343,
-0.00040013
],
[
0.00233184,
0.00043129,
-0.0016269
],
[
0.00222133,
0.00042095,
0.00311574
],
[
-0.00202596,
0.00029509,
-0.0000803
],
[
0.00228712,
0.00075804,
-0.00291292
],
[
0.00220047,
-0.00096432,
0.00149266
],
[
0.00218504,
-0.00224654,
0.00000331
],
[
0.00212292,
-0.00113677,
-0.00146136
],
[
0.00208379,
0.00031032,
-0.00007435
],
[
-0.00226816,
0.00071509,
-0.00234551
],
[
-0.0023449,
0.00048103,
0.0023114
],
[
-0.00195194,
-0.00252173,
0.00016104
],
[
-0.00211103,
-0.0013768,
-0.000969
],
[
-0.00215318,
-0.00131373,
0.00066529
],
[
-0.00223146,
0.0022406,
0.00006125
],
[
-0.00245371,
0.00061448,
-0.00122519
],
[
-0.00255574,
0.00073127,
0.00122242
],
[
-0.00003822,
-0.00078405,
0.000157
],
[
0.00001812,
-0.00049421,
-0.00198377
],
[
0.00015109,
-0.00059269,
0.00198167
],
[
-0.00020705,
-0.00232349,
0.00020674
],
[
0.00001631,
-0.00177264,
-0.00122786
],
[
-0.00002436,
-0.00189954,
0.00099529
],
[
0.00013034,
0.00319566,
0.00028613
],
[
0.00008808,
0.0022657,
-0.00143654
],
[
0.00031565,
0.00243596,
0.00121495
],
[
-0.00197673,
0.00020535,
0.00011184
],
[
0.00231708,
0.00068853,
-0.00250416
],
[
0.00223794,
0.00033485,
0.00250766
],
[
0.00217427,
-0.00212041,
0.00019427
],
[
0.00211015,
-0.00101218,
-0.00103255
],
[
0.00216564,
-0.00087695,
0.00088592
],
[
0.00215553,
0.00204919,
-0.00020789
],
[
0.00232072,
0.00040441,
-0.00119794
],
[
0.00226885,
0.00060582,
0.0014626
]
] |
[
[
0.10002426426618347,
-0.00014956308617232822,
0.00019250498103386132
],
[
0,
0.05997076110873681,
-0.000059520410397939576
],
[
0,
0,
0.060002649827706186
]
] | true
| null | null | null | null | null | 0.004809
| 0.002871
| null |
CO_1102632572875888937284396
|
11026325728758889372843964790766199705061906427596105167753727883721446593746860006926841361142895853843358126783609883066909856989373197755054774375213954
|
6481791737248321095821178246175931871453815372981725646502284740775063538627351911215887265476913591768132577804030901625316168155868293191827872049919791
|
[
[
9.997903,
0,
0
],
[
0,
10.524108,
0
],
[
0,
0,
10.524108
]
] |
[
[
0,
1.7540215080360002,
0
],
[
0,
1.7540215080360002,
3.508032491964
],
[
0,
1.7540215080360002,
7.016075508036
],
[
0,
5.262054,
0
],
[
0,
5.262054,
3.508032491964
],
[
0,
5.262054,
7.016075508036
],
[
0,
8.770086491964,
0
],
[
0,
8.770086491964,
3.508032491964
],
[
0,
8.770086491964,
7.016075508036
],
[
3.332631000699,
1.7540215080360002,
0
],
[
3.332631000699,
1.7540215080360002,
3.508032491964
],
[
3.332631000699,
1.7540215080360002,
7.016075508036
],
[
3.332631000699,
5.262054,
0
],
[
3.332631000699,
5.262054,
3.508032491964
],
[
3.332631000699,
5.262054,
7.016075508036
],
[
3.332631000699,
8.770086491964,
0
],
[
3.332631000699,
8.770086491964,
3.508032491964
],
[
3.332631000699,
8.770086491964,
7.016075508036
],
[
6.665271999301001,
1.7540215080360002,
0
],
[
6.665271999301001,
1.7540215080360002,
3.508032491964
],
[
6.665271999301001,
1.7540215080360002,
7.016075508036
],
[
6.665271999301001,
5.262054,
0
],
[
6.665271999301001,
5.262054,
3.508032491964
],
[
6.665271999301001,
5.262054,
7.016075508036
],
[
6.665271999301001,
8.770086491964,
0
],
[
6.665271999301001,
8.770086491964,
3.508032491964
],
[
6.665271999301001,
8.770086491964,
7.016075508036
],
[
0,
0,
1.7540215080360002
],
[
0,
0,
5.262054
],
[
0,
0,
8.770086491964
],
[
0,
3.508032491964,
1.7540215080360002
],
[
0,
3.508032491964,
5.262054
],
[
0,
3.508032491964,
8.770086491964
],
[
0,
7.016075508036,
1.7540215080360002
],
[
0,
7.016075508036,
5.262054
],
[
0,
7.016075508036,
8.770086491964
],
[
3.332631000699,
0,
1.7540215080360002
],
[
3.332631000699,
0,
5.262054
],
[
3.332631000699,
0,
8.770086491964
],
[
3.332631000699,
3.508032491964,
1.7540215080360002
],
[
3.332631000699,
3.508032491964,
5.262054
],
[
3.332631000699,
3.508032491964,
8.770086491964
],
[
3.332631000699,
7.016075508036,
1.7540215080360002
],
[
3.332631000699,
7.016075508036,
5.262054
],
[
3.332631000699,
7.016075508036,
8.770086491964
],
[
6.665271999301001,
0,
1.7540215080360002
],
[
6.665271999301001,
0,
5.262054
],
[
6.665271999301001,
0,
8.770086491964
],
[
6.665271999301001,
3.508032491964,
1.7540215080360002
],
[
6.665271999301001,
3.508032491964,
5.262054
],
[
6.665271999301001,
3.508032491964,
8.770086491964
],
[
6.665271999301001,
7.016075508036,
1.7540215080360002
],
[
6.665271999301001,
7.016075508036,
5.262054
],
[
6.665271999301001,
7.016075508036,
8.770086491964
],
[
1.6663204993010003,
1.7540215080360002,
1.7540215080360002
],
[
1.6663204993010003,
1.7540215080360002,
5.262054
],
[
1.6663204993010003,
1.7540215080360002,
8.770086491964
],
[
1.6663204993010003,
5.262054,
1.7540215080360002
],
[
1.6663204993010003,
5.262054,
5.262054
],
[
1.6663204993010003,
5.262054,
8.770086491964
],
[
1.6663204993010003,
8.770086491964,
1.7540215080360002
],
[
1.6663204993010003,
8.770086491964,
5.262054
],
[
1.6663204993010003,
8.770086491964,
8.770086491964
],
[
4.9989515,
1.7540215080360002,
1.7540215080360002
],
[
4.9989515,
1.7540215080360002,
5.262054
],
[
4.9989515,
1.7540215080360002,
8.770086491964
],
[
4.9989515,
5.262054,
1.7540215080360002
],
[
4.9989515,
5.262054,
5.262054
],
[
4.9989515,
5.262054,
8.770086491964
],
[
4.9989515,
8.770086491964,
1.7540215080360002
],
[
4.9989515,
8.770086491964,
5.262054
],
[
4.9989515,
8.770086491964,
8.770086491964
],
[
8.331582500699001,
1.7540215080360002,
1.7540215080360002
],
[
8.331582500699001,
1.7540215080360002,
5.262054
],
[
8.331582500699001,
1.7540215080360002,
8.770086491964
],
[
8.331582500699001,
5.262054,
1.7540215080360002
],
[
8.331582500699001,
5.262054,
5.262054
],
[
8.331582500699001,
5.262054,
8.770086491964
],
[
8.331582500699001,
8.770086491964,
1.7540215080360002
],
[
8.331582500699001,
8.770086491964,
5.262054
],
[
8.331582500699001,
8.770086491964,
8.770086491964
],
[
1.6663204993010003,
0,
0
],
[
1.6663204993010003,
0,
3.508032491964
],
[
1.6663204993010003,
0,
7.016075508036
],
[
1.6663204993010003,
3.508032491964,
0
],
[
1.6663204993010003,
3.508032491964,
3.508032491964
],
[
1.6663204993010003,
3.508032491964,
7.016075508036
],
[
1.6663204993010003,
7.016075508036,
0
],
[
1.6663204993010003,
7.016075508036,
3.508032491964
],
[
1.6663204993010003,
7.016075508036,
7.016075508036
],
[
4.9989515,
0,
0
],
[
4.9989515,
0,
3.508032491964
],
[
4.9989515,
0,
7.016075508036
],
[
4.9989515,
3.508032491964,
0
],
[
4.9989515,
3.508032491964,
3.508032491964
],
[
4.9989515,
3.508032491964,
7.016075508036
],
[
4.9989515,
7.016075508036,
0
],
[
4.9989515,
7.016075508036,
3.508032491964
],
[
4.9989515,
7.016075508036,
7.016075508036
],
[
8.331582500699001,
0,
0
],
[
8.331582500699001,
0,
3.508032491964
],
[
8.331582500699001,
0,
7.016075508036
],
[
8.331582500699001,
3.508032491964,
0
],
[
8.331582500699001,
3.508032491964,
3.508032491964
],
[
8.331582500699001,
3.508032491964,
7.016075508036
],
[
8.331582500699001,
7.016075508036,
0
],
[
8.331582500699001,
7.016075508036,
3.508032491964
],
[
8.331582500699001,
7.016075508036,
7.016075508036
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_1_strain_-0.0500"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4677368436292208579833376
|
4677368436292208579833376629981466296964560135193539215372951133936278754390887746922802983091021728220757920452325114219936116483088331705788966084359678
| 2025-04-16T20:29:44
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -559.261164
|
[
[
-0.64066541,
2.38449459,
0.89889204
],
[
-1.7280849,
-0.53940516,
0.96579903
],
[
2.48305055,
-1.98016616,
0.7955013
],
[
-1.60618521,
-0.41362833,
2.04841521
],
[
-1.98412625,
2.31568584,
-1.16540987
],
[
2.67401543,
-3.44900305,
0.14057606
],
[
-1.76919844,
-0.70792394,
-0.49986356
],
[
2.62967057,
-0.70806177,
2.57123435
],
[
3.06191814,
1.68031834,
-0.64122773
],
[
-1.17682558,
0.03176243,
-2.20211459
],
[
1.40815448,
2.15090147,
-1.32729564
],
[
0.75033146,
-1.26936608,
1.35060586
],
[
-1.50871394,
-0.33978051,
0.26673376
],
[
-1.76736744,
0.40059594,
1.56537566
],
[
4.74016072,
4.30493408,
4.48503352
],
[
-0.98571872,
1.94281033,
-0.9195454
],
[
-1.2627369,
0.78620138,
-1.03645861
],
[
-0.85715519,
-0.71900249,
-0.14240544
],
[
-1.23272234,
-1.59137025,
2.24006279
],
[
-0.0257613,
-0.42126334,
2.48359258
],
[
0.61650242,
-0.56210593,
0.5211828
],
[
0.97030466,
-0.14752203,
-2.15418412
],
[
2.48997614,
-0.6392111,
-1.48332449
],
[
-0.90018081,
-1.05309728,
0.15200985
],
[
0.99860354,
-0.79423815,
0.34823554
],
[
1.01135759,
0.48964539,
1.28140086
],
[
-2.46578991,
2.10534285,
-4.76788623
],
[
-1.7974793,
-2.41795706,
-0.48720206
],
[
-3.93090649,
-0.28627637,
-0.3255877
],
[
1.83369191,
-1.6227062,
1.76968174
],
[
-0.6577925,
0.90422608,
-1.92811007
],
[
0.61550033,
-1.45014124,
0.96332732
],
[
3.62300072,
-0.52605758,
1.74089969
],
[
-1.44691594,
-1.55022599,
-2.2269338
],
[
-0.46915908,
-3.25368121,
-0.92383431
],
[
0.84831471,
3.1348603,
-0.1538333
],
[
-1.42275735,
0.1769544,
-1.41015367
],
[
4.45668368,
-1.95209471,
0.14392799
],
[
-1.54168315,
-3.20330015,
-1.32661278
],
[
1.14105944,
0.58097741,
-1.02364496
],
[
-3.18960866,
0.57610918,
-3.97457718
],
[
-0.94070832,
-1.55091408,
-0.63430556
],
[
-0.34217558,
-0.579223,
-1.25976394
],
[
1.54678133,
2.26179412,
0.05368654
],
[
-1.27775724,
-4.39575337,
5.12051932
],
[
1.18025341,
1.2913081,
-0.03389149
],
[
-0.75264934,
-3.61078602,
5.80934214
],
[
-1.91806151,
2.89640804,
-2.73001362
],
[
3.73054732,
2.1522453,
0.63799984
],
[
1.6086369,
-2.65888294,
-0.7562828
],
[
4.2004441,
1.01889447,
-4.14354867
],
[
-3.53429906,
1.07010535,
-0.46342773
],
[
-2.37014515,
2.51788657,
1.97562739
],
[
0.79843265,
1.74454953,
-0.21711966
],
[
1.25732438,
2.78087635,
3.03398805
],
[
-1.25990009,
-0.55962354,
0.28633231
],
[
-5.39666835,
-0.94725487,
1.60624523
],
[
1.02091622,
-0.85842086,
1.54451698
],
[
1.12314852,
1.9037027,
-0.05379269
],
[
-1.68206561,
-0.82766831,
-1.65489682
],
[
1.07570875,
0.01831227,
-0.81132633
],
[
-3.62851955,
3.50172492,
-1.98244192
],
[
-2.86954361,
1.36568771,
-5.31958752
],
[
0.07009702,
-0.74660152,
-0.23153514
],
[
2.58232054,
-1.76493511,
-0.58460238
],
[
0.9287263,
1.43793452,
1.55683516
],
[
-0.5187295,
0.14918412,
-0.9711638
],
[
1.13028536,
-2.06553343,
1.39654886
],
[
-5.05190224,
-1.41043172,
0.6394631
],
[
1.72887403,
-1.31716877,
-0.39692781
],
[
2.63478296,
0.58297385,
6.2512612
],
[
0.13840678,
1.60794817,
2.12116712
],
[
-0.08838049,
-0.13566374,
0.05720175
],
[
3.74820632,
-1.35349739,
-1.16189238
],
[
-1.9813254,
-0.63146876,
0.86411043
],
[
-0.09654219,
-0.23520534,
-2.01797481
],
[
1.0298901,
0.47725794,
-0.47239271
],
[
-2.3195687,
-0.44942373,
-0.66060112
],
[
1.64379345,
2.13389105,
-3.62676474
],
[
-2.80795629,
-0.12976101,
0.86046301
],
[
-0.75903998,
1.46842358,
0.07365567
],
[
-1.54610081,
2.69561372,
1.42023929
],
[
0.2227155,
-0.04508895,
-0.52507416
],
[
0.3421288,
1.60656825,
-1.18930469
],
[
2.40536566,
-0.49306051,
2.69688107
],
[
-0.15655903,
-2.9437933,
1.32675467
],
[
1.26102867,
-0.42790779,
0.25898867
],
[
3.7257888,
0.42817119,
-0.51332081
],
[
-1.11373945,
-0.45735786,
0.19210298
],
[
2.27146321,
-0.22654295,
-1.46506257
],
[
0.54303102,
-3.41835747,
-0.57666022
],
[
0.37412719,
0.39382044,
0.48777905
],
[
-3.62762365,
1.21173187,
-2.38697005
],
[
2.00052446,
-0.90924275,
-0.82810871
],
[
-1.23342746,
-1.80306568,
0.12171416
],
[
0.52615458,
2.87967926,
-1.86799615
],
[
0.53059104,
-1.82227341,
0.76864353
],
[
1.19716247,
0.60560534,
0.44666276
],
[
1.15189211,
-1.58594453,
0.94360211
],
[
-0.36020087,
1.46771594,
0.01583882
],
[
0.30605648,
1.28091259,
-1.45613822
],
[
1.10563272,
0.33643481,
2.16356413
],
[
1.28981896,
5.59699892,
-0.98493484
],
[
1.2090265,
3.85501132,
-0.56344988
],
[
-1.04466944,
1.4590827,
1.47016982
],
[
-0.70926641,
-2.70893121,
0.3658647
],
[
-3.98167458,
-1.74305013,
-0.71616555
],
[
-2.25564639,
-3.75385489,
0.07738721
]
] |
[
[
0.15431571363620789,
0.004165810718588162,
0.008116246661686402
],
[
0,
0.16109765688075134,
0.013839575276618592
],
[
0,
0,
0.13430141290075678
]
] | true
| null | null | null | null | null | 7.817743
| 2.984123
| null |
CO_8483408987557184529787243
|
8483408987557184529787243659981672957695880585464336297620973902645682666523190946761643021093315715701936137244198618756282092964896242630922460201274257
|
4376488744655133085948638283852999600123834553301383090709754018552950351213708638047448940663801529458742797683098570724967378880733821371137771906367011
|
[
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] |
[
[
0.55499161068,
8.070761660344,
0.32044586445499995
],
[
5.856588887016,
2.230838037729,
1.569614072729
],
[
9.867098387499999,
7.999275682099,
8.834922277926
],
[
4.423669591207,
1.218083027976,
10.436428434331999
],
[
4.000352034923,
5.056716270721,
0.6675979718459999
],
[
2.8224493254649996,
9.490178368069001,
6.954127835065999
],
[
3.782986846579,
7.0032377185520005,
2.8718072467089995
],
[
6.590773619876999,
0.526692625819,
9.755634644612
],
[
10.469949847657999,
9.981186123447001,
9.724600744512
],
[
8.562634741024999,
8.377575463499001,
7.230959416463
],
[
9.77439383072,
2.694667384231,
7.949633964815
],
[
4.304388428,
9.15411501757,
0.24862886836599996
],
[
6.81716454838,
8.571205776191,
0.324433185619
],
[
8.769614866010999,
4.845682054678,
0.608254531882
],
[
9.875293397517,
6.752809603485,
4.053654754680999
],
[
2.68881791878,
0.959528864532,
6.513362868771999
],
[
5.788960235981,
9.885797516556,
4.019330995611
],
[
1.060311190519,
8.972393751069,
5.040515571888
],
[
0.9353667782070001,
1.4530198726649999,
7.971600802145
],
[
5.059539559889,
8.749207447076001,
6.096844311021
],
[
1.8157139247349998,
4.019435177375001,
10.188606642246
],
[
1.530047848813,
1.692680181105,
10.389202054967
],
[
5.649984869121999,
2.862419033106,
4.467524534765
],
[
2.9761671846459996,
5.788007789486,
9.288185442931
],
[
9.873628890686998,
0.034628167141,
3.385002446971
],
[
7.162299007072,
9.758940285391,
5.661379839857999
],
[
5.157442878387,
0.91700712374,
8.44289718914
],
[
6.953183195849999,
1.546453578451,
6.208852362122
],
[
0.5994841708749999,
2.808696237334,
5.950117831198
],
[
9.01161147967,
8.945701425711,
4.726263778922
],
[
5.362296835799,
7.322552321746,
1.4953245262219999
],
[
8.982933878098,
0.19830094127800002,
7.523058010018
],
[
5.740877000975,
3.1738928978140004,
8.310915608535
],
[
0.561194028395,
5.951416387798,
10.416035353633
],
[
7.874429139777,
9.870993103323,
3.1279164222349998
],
[
7.982115260356999,
7.421406915461,
2.953910014381
],
[
5.104012699535,
5.266651515332001,
4.270022733715
],
[
1.408689372,
0.47751365423700004,
4.1016936333239995
],
[
4.826483560238,
9.450995809705,
8.792355646894999
],
[
7.515900491819,
5.473237010482,
7.461086781413
],
[
3.6740939347330004,
2.4959331946,
4.994690576766999
],
[
9.650419684079,
5.793153934557,
8.623644542565
],
[
8.968879438604,
1.6518491655929999,
2.1611633038659996
],
[
7.9186584999009995,
3.2635330387529997,
6.780670438357999
],
[
4.626087910893999,
2.297420912662,
6.733700067996
],
[
1.112328127821,
4.72061065209,
1.728817572171
],
[
8.794637248054999,
3.305727201522,
4.338844284256
],
[
8.743133391011,
7.056284224212001,
0.6363075677969999
],
[
1.5136206002179997,
5.38432599482,
5.715623185331999
],
[
0.405335653678,
0.509299289501,
6.161873508264001
],
[
5.020901223958,
10.532130090001,
1.8764320989739998
],
[
0.016620034175999998,
8.455813775831,
2.7866120787269995
],
[
1.2119498230489998,
3.98472247397,
8.007424383274
],
[
2.548756807008,
0.9233896116720001,
1.9920704270539997
],
[
4.067210663256,
3.3109684498900003,
9.613559163689
],
[
5.467980326749999,
5.396224473978,
8.444058283239
],
[
10.156258091651999,
5.0022115145070005,
5.984152182547
],
[
9.475327069445,
1.427120074782,
10.077069342258
],
[
7.555873293957,
6.883143388507,
5.36570828089
],
[
7.158744964046999,
3.805484460224,
2.933365563794
],
[
2.7921709491409996,
2.307766037969,
8.431667166749
],
[
0.138250227913,
1.9872573600460002,
4.016070300361999
],
[
8.382028681303998,
9.298069708128999,
9.611471052278999
],
[
1.237990226569,
6.692059730768,
8.082480497946
],
[
4.750006276875999,
0.481983509196,
5.784385177137
],
[
4.697786771436,
7.089337903436001,
9.689646272147
],
[
10.44418523174,
7.306279090926,
6.42365667109
],
[
10.088087345762,
6.352213382455,
1.907176421513
],
[
8.006782858779,
1.89382365426,
8.569807358257
],
[
5.2823766661819995,
7.745170239548001,
4.1808550793179995
],
[
9.047726612202,
9.321665892818,
0.873352178823
],
[
4.20713909065,
1.0878971814160001,
3.396981509659
],
[
0.5677524013849999,
2.687418399593,
1.550440707351
],
[
2.405191336439,
3.4482025074610005,
6.410269643442001
],
[
2.391295267497,
10.06689532811,
0.325397870592
],
[
2.990679115445,
3.0543374864520003,
1.486302176837
],
[
7.583262513548999,
2.5656333442680004,
0.39581383303599993
],
[
0.635387238039,
4.541087328453,
3.957904926746
],
[
9.453974160707999,
3.723019334692,
2.485211183339
],
[
0.8381595269029999,
9.236791483762,
7.494191003817999
],
[
6.551340636271998,
7.415700717641,
8.061499260554001
],
[
7.17417062706,
1.2283858851510001,
3.469757699579
],
[
7.808512299149,
4.070833225887,
9.208146831015
],
[
2.707032438926,
0.061859411182,
8.881937445817
],
[
4.648209917266,
4.058427529145,
2.371749286283
],
[
6.138688603916,
4.751751698341,
0.43768195288999995
],
[
2.0527091134839996,
2.873894830944,
3.481537269147
],
[
2.2170397892709994,
6.806310491564,
0.9306697993899999
],
[
3.3127196997180004,
9.735322966636,
4.815050681071999
],
[
6.9895523011259995,
4.690367803644,
5.330985014931
],
[
3.749913290499,
9.310274631244,
2.8282103881319998
],
[
3.430528495194,
5.139287066583,
7.002043335641
],
[
9.149453412241,
1.0636881088130001,
5.505222074404999
],
[
10.031735470697999,
3.65587640701,
10.044294970320001
],
[
1.741192193646,
9.537349603381001,
2.4237994621999994
],
[
7.179965464577999,
6.153373522494,
9.957682971458
],
[
2.288907012856,
8.471780562694,
9.191169909273
],
[
2.6341144350299994,
7.2133737367899995,
5.02740919686
],
[
2.7689954069579996,
5.13748010394,
3.429097893514
],
[
7.296241093802999,
0.15683590378599999,
1.2082801984159999
],
[
6.8201046948810005,
9.669638289508,
7.982376134796999
],
[
1.41588063395,
6.824358983928,
2.947293986807
],
[
5.2153404157739995,
4.042598113711,
6.353508687212
],
[
3.5524389601289994,
7.122180242000001,
7.5789796500149995
],
[
5.503446563197,
6.324971571381,
6.155712485583999
],
[
6.605663296887999,
5.976555359305,
2.47723147422
],
[
8.655897191016,
5.33561197269,
3.794633098923
],
[
0.41165860082,
0.597438911754,
1.3561206011209999
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_4_of_40_of_AIMD_NVT_simulation_at_3000_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4677573117891973032548725
|
4677573117891973032548725860304046553124742842081003916154754976752983635933030965198987918503540827924083980566738854516352685638262247554628933000318275
| 2025-04-16T21:13:40
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -624.214658
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0026411153833259078,
0,
0.008071891651709715
],
[
0,
-0.0032900700094899305,
0
],
[
0,
0,
-0.0027943626700560084
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1148101723443372624701680
|
11481017234433726247016803289194330634252628387077943460810528753179897155251078522099225259363947821687211727043758877134604184973207714608977039900461644
|
10264131440644293410228325794918678851736119203620238412385052431548046640389475302779654222414055692111461937688544195370825185367594739477769646330638792
|
[
[
10.524108,
0,
-0.105241
],
[
0,
10.524108,
0
],
[
0,
0,
10.524108
]
] |
[
[
0,
1.7540215080360002,
0
],
[
0,
1.7540215080360002,
3.508032491964
],
[
0,
1.7540215080360002,
7.016075508036
],
[
0,
5.262054,
0
],
[
0,
5.262054,
3.508032491964
],
[
0,
5.262054,
7.016075508036
],
[
0,
8.770086491964,
0
],
[
0,
8.770086491964,
3.508032491964
],
[
0,
8.770086491964,
7.016075508036
],
[
3.508032491964,
1.7540215080360002,
-0.035080298253
],
[
3.508032491964,
1.7540215080360002,
3.472952193711
],
[
3.508032491964,
1.7540215080360002,
6.980995209783
],
[
3.508032491964,
5.262054,
-0.035080298253
],
[
3.508032491964,
5.262054,
3.472952193711
],
[
3.508032491964,
5.262054,
6.980995209783
],
[
3.508032491964,
8.770086491964,
-0.035080298253
],
[
3.508032491964,
8.770086491964,
3.472952193711
],
[
3.508032491964,
8.770086491964,
6.980995209783
],
[
7.016075508036,
1.7540215080360002,
-0.070160701747
],
[
7.016075508036,
1.7540215080360002,
3.4378717902169997
],
[
7.016075508036,
1.7540215080360002,
6.945914806289
],
[
7.016075508036,
5.262054,
-0.070160701747
],
[
7.016075508036,
5.262054,
3.4378717902169997
],
[
7.016075508036,
5.262054,
6.945914806289
],
[
7.016075508036,
8.770086491964,
-0.070160701747
],
[
7.016075508036,
8.770086491964,
3.4378717902169997
],
[
7.016075508036,
8.770086491964,
6.945914806289
],
[
0,
0,
1.7540215080360002
],
[
0,
0,
5.262054
],
[
0,
0,
8.770086491964
],
[
0,
3.508032491964,
1.7540215080360002
],
[
0,
3.508032491964,
5.262054
],
[
0,
3.508032491964,
8.770086491964
],
[
0,
7.016075508036,
1.7540215080360002
],
[
0,
7.016075508036,
5.262054
],
[
0,
7.016075508036,
8.770086491964
],
[
3.508032491964,
0,
1.7189412097830001
],
[
3.508032491964,
0,
5.226973701747
],
[
3.508032491964,
0,
8.735006193711
],
[
3.508032491964,
3.508032491964,
1.7189412097830001
],
[
3.508032491964,
3.508032491964,
5.226973701747
],
[
3.508032491964,
3.508032491964,
8.735006193711
],
[
3.508032491964,
7.016075508036,
1.7189412097830001
],
[
3.508032491964,
7.016075508036,
5.226973701747
],
[
3.508032491964,
7.016075508036,
8.735006193711
],
[
7.016075508036,
0,
1.6838608062890001
],
[
7.016075508036,
0,
5.191893298253
],
[
7.016075508036,
0,
8.699925790217
],
[
7.016075508036,
3.508032491964,
1.6838608062890001
],
[
7.016075508036,
3.508032491964,
5.191893298253
],
[
7.016075508036,
3.508032491964,
8.699925790217
],
[
7.016075508036,
7.016075508036,
1.6838608062890001
],
[
7.016075508036,
7.016075508036,
5.191893298253
],
[
7.016075508036,
7.016075508036,
8.699925790217
],
[
1.7540215080360002,
1.7540215080360002,
1.736481306289
],
[
1.7540215080360002,
1.7540215080360002,
5.244513798253
],
[
1.7540215080360002,
1.7540215080360002,
8.752546290217
],
[
1.7540215080360002,
5.262054,
1.736481306289
],
[
1.7540215080360002,
5.262054,
5.244513798253
],
[
1.7540215080360002,
5.262054,
8.752546290217
],
[
1.7540215080360002,
8.770086491964,
1.736481306289
],
[
1.7540215080360002,
8.770086491964,
5.244513798253
],
[
1.7540215080360002,
8.770086491964,
8.752546290217
],
[
5.262054,
1.7540215080360002,
1.7014010080360003
],
[
5.262054,
1.7540215080360002,
5.2094335
],
[
5.262054,
1.7540215080360002,
8.717465991964
],
[
5.262054,
5.262054,
1.7014010080360003
],
[
5.262054,
5.262054,
5.2094335
],
[
5.262054,
5.262054,
8.717465991964
],
[
5.262054,
8.770086491964,
1.7014010080360003
],
[
5.262054,
8.770086491964,
5.2094335
],
[
5.262054,
8.770086491964,
8.717465991964
],
[
8.770086491964,
1.7540215080360002,
1.6663207097830002
],
[
8.770086491964,
1.7540215080360002,
5.174353201747
],
[
8.770086491964,
1.7540215080360002,
8.682385693711
],
[
8.770086491964,
5.262054,
1.6663207097830002
],
[
8.770086491964,
5.262054,
5.174353201747
],
[
8.770086491964,
5.262054,
8.682385693711
],
[
8.770086491964,
8.770086491964,
1.6663207097830002
],
[
8.770086491964,
8.770086491964,
5.174353201747
],
[
8.770086491964,
8.770086491964,
8.682385693711
],
[
1.7540215080360002,
0,
-0.017540201747000002
],
[
1.7540215080360002,
0,
3.490492290217
],
[
1.7540215080360002,
0,
6.998535306289
],
[
1.7540215080360002,
3.508032491964,
-0.017540201747000002
],
[
1.7540215080360002,
3.508032491964,
3.490492290217
],
[
1.7540215080360002,
3.508032491964,
6.998535306289
],
[
1.7540215080360002,
7.016075508036,
-0.017540201747000002
],
[
1.7540215080360002,
7.016075508036,
3.490492290217
],
[
1.7540215080360002,
7.016075508036,
6.998535306289
],
[
5.262054,
0,
-0.0526205
],
[
5.262054,
0,
3.4554119919639996
],
[
5.262054,
0,
6.963455008036
],
[
5.262054,
3.508032491964,
-0.0526205
],
[
5.262054,
3.508032491964,
3.4554119919639996
],
[
5.262054,
3.508032491964,
6.963455008036
],
[
5.262054,
7.016075508036,
-0.0526205
],
[
5.262054,
7.016075508036,
3.4554119919639996
],
[
5.262054,
7.016075508036,
6.963455008036
],
[
8.770086491964,
0,
-0.087700798253
],
[
8.770086491964,
0,
3.4203316937109998
],
[
8.770086491964,
0,
6.928374709783
],
[
8.770086491964,
3.508032491964,
-0.087700798253
],
[
8.770086491964,
3.508032491964,
3.4203316937109998
],
[
8.770086491964,
3.508032491964,
6.928374709783
],
[
8.770086491964,
7.016075508036,
-0.087700798253
],
[
8.770086491964,
7.016075508036,
3.4203316937109998
],
[
8.770086491964,
7.016075508036,
6.928374709783
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_6_strain_-0.0100"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4678406359482881701380705
|
4678406359482881701380705530913373374879754428699456989061233354471680584893680942860499259440500743944829436652743181676513074436600401358393241092918287
| 2025-04-17T17:35:57
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -604.72532
|
[
[
-0.18894583,
-0.64716912,
1.10123397
],
[
1.86831681,
0.31213194,
-0.69674581
],
[
-1.24983584,
0.88827463,
0.90266626
],
[
-0.12662367,
0.47971181,
-1.65525621
],
[
-1.05148144,
0.23848714,
0.55074163
],
[
0.32810722,
-1.14050494,
-0.14242579
],
[
-1.46632424,
0.21644482,
1.85338323
],
[
-0.23351663,
1.07369557,
1.06306225
],
[
-0.24814114,
-0.45989385,
-0.85110787
],
[
0.4672413,
2.26419904,
1.00442865
],
[
-0.02798459,
-1.56275516,
0.18754038
],
[
-0.5366255,
2.51850746,
0.96940615
],
[
-0.90634077,
1.02504323,
1.16959835
],
[
-0.3144759,
1.35978192,
-0.6892327
],
[
0.15041326,
-0.36649479,
1.14149782
],
[
-0.08958602,
-0.93483822,
0.56153417
],
[
-1.10049689,
0.1973088,
0.07368811
],
[
0.57122445,
0.08285021,
0.35676613
],
[
-2.75236225,
-1.08836368,
1.38401394
],
[
0.65501574,
1.62886988,
1.72117665
],
[
-0.3744136,
1.16457763,
-1.0365874
],
[
-0.23679564,
0.34480028,
-0.48043465
],
[
0.85445137,
0.97642372,
0.37898446
],
[
-0.3140056,
0.03590701,
-0.24007341
],
[
-0.4496824,
0.3939699,
-0.88177887
],
[
0.37343851,
-0.44274622,
1.2786278
],
[
0.80092897,
0.65632788,
-0.33675177
],
[
1.02904118,
-0.18311484,
-0.34566712
],
[
-1.61925278,
-0.36762483,
-0.85889011
],
[
0.5485055,
-1.08601456,
-0.34156016
],
[
-1.22360856,
-1.09407951,
1.09526323
],
[
0.79219359,
0.07379972,
-0.07378696
],
[
0.9535445,
1.30545378,
0.25653462
],
[
1.90150216,
0.50858348,
1.28987103
],
[
0.95245002,
-0.84639247,
-0.5681247
],
[
-0.47948866,
1.44756094,
0.47240237
],
[
-0.91697455,
0.35215813,
-0.66078719
],
[
-1.24083113,
-0.46757577,
1.12816732
],
[
0.70956566,
-0.40225225,
-0.01781418
],
[
0.50446537,
0.3452144,
-0.01313356
],
[
1.34535157,
0.39025729,
0.43087709
],
[
-0.22340471,
-1.73698993,
-1.84556021
],
[
0.39248788,
-0.61111153,
1.23891847
],
[
0.43227664,
0.98669196,
0.44364873
],
[
-0.30005613,
-1.30469884,
0.43497521
],
[
0.08548463,
-0.80810991,
-0.74066188
],
[
-0.01918495,
-0.00228734,
-0.33651789
],
[
0.44944888,
0.02630949,
-0.58444352
],
[
0.15869417,
0.29922013,
0.48499225
],
[
0.48703638,
-1.1002837,
-0.15748318
],
[
0.46260935,
-0.36419885,
0.71559968
],
[
0.4928472,
-0.50907693,
-2.28092059
],
[
1.16730723,
0.29712733,
-0.11540722
],
[
-0.67682371,
-0.58649153,
0.54217126
],
[
-1.6201631,
1.08099188,
0.01887811
],
[
0.22050497,
0.743032,
0.11633515
],
[
0.22734215,
0.72796116,
0.52739845
],
[
0.74137531,
0.01729168,
0.3529373
],
[
-1.40602196,
0.47162188,
-1.83290985
],
[
0.74595659,
-1.27304542,
-0.29590159
],
[
-0.09887461,
0.46147138,
0.41165335
],
[
-1.2079565,
-0.14384436,
-0.03672235
],
[
1.83327497,
-0.00598456,
0.07598581
],
[
-0.03768998,
-0.43138438,
-0.90614513
],
[
0.06754733,
-0.81518677,
0.52841478
],
[
-0.1979816,
1.10566792,
0.32939459
],
[
-0.88532129,
0.28935708,
-0.47982611
],
[
-0.15041862,
0.26924902,
0.05993208
],
[
0.32208774,
1.3921938,
-1.71639712
],
[
0.33766452,
-0.11466566,
-1.28856019
],
[
-0.14732346,
-1.5574535,
0.93149355
],
[
0.15730086,
0.51704086,
-2.67440328
],
[
0.08501967,
0.25777665,
0.0843241
],
[
-0.58889047,
1.03461582,
0.21329469
],
[
0.68695336,
1.75854555,
-0.10168502
],
[
-1.06419453,
0.23218684,
0.57699762
],
[
0.45823903,
0.68331493,
0.67892184
],
[
-1.37002275,
-1.99108209,
-0.27424839
],
[
-0.13638434,
1.01365086,
0.76997205
],
[
1.71116051,
0.33181272,
-0.22358454
],
[
2.00359757,
-1.7315573,
-0.26470297
],
[
-0.98257054,
-0.92596978,
-0.08654222
],
[
0.18391055,
-0.70837823,
-0.56170147
],
[
-1.40254833,
0.23532849,
-1.01191113
],
[
2.2749945,
-0.04644274,
-0.79024389
],
[
0.32232207,
0.70839338,
1.31133454
],
[
0.64949078,
1.14439052,
-1.596497
],
[
-0.18639899,
-0.74032891,
0.09363854
],
[
-0.70667721,
-0.14703219,
-0.79659088
],
[
0.70487884,
-0.61381229,
-0.25856396
],
[
0.56566597,
-0.95036698,
-0.74702344
],
[
1.68902065,
0.58685263,
0.63962458
],
[
-0.5791574,
0.06716613,
1.04190474
],
[
-0.77257097,
-0.91789312,
1.49667151
],
[
-0.72746419,
0.08557255,
-0.55579916
],
[
-0.22168021,
1.17457394,
0.0963798
],
[
0.31291063,
-0.18041339,
-0.6922042
],
[
-1.02556569,
-0.11804632,
-0.84912346
],
[
-0.01115676,
-0.34227348,
-0.25302191
],
[
0.83425647,
0.20502394,
1.38440404
],
[
0.72636544,
-0.35283328,
1.09572072
],
[
-1.25267292,
-1.04440752,
0.01801887
],
[
0.42890352,
-1.21637482,
-1.00964325
],
[
0.20452199,
-0.2606264,
-0.69020968
],
[
-0.97771545,
0.24945085,
-1.01334269
],
[
-0.48749114,
-1.49156976,
0.10785735
],
[
-0.81703941,
-2.50018197,
-0.23460156
]
] |
[
[
0.02535359755762578,
-0.0008199494568482971,
-0.0004827159128147977
],
[
0,
0.024875754640645925,
-0.0021778439934154858
],
[
0,
0,
0.027254373389992738
]
] | true
| null | null | null | null | null | 3.267343
| 1.426083
| null |
CO_2212033871711389006570168
|
2212033871711389006570168885505875578447970164789010736467411895368089982634356523712539528330943524256769846539270035331342836920715541638201329957430819
|
9857693439572169504380993068073436138621521521017813238196943425250432184506686319499613598893417859889615591975513640911473932028142245798712377829908342
|
[
[
10.524109,
0,
0
],
[
0,
10.524109,
0
],
[
0,
0,
10.524109
]
] |
[
[
0.098800335292,
0.144664402314,
3.46811487986
],
[
10.358406903794998,
0.080446289196,
7.147175000515999
],
[
0.033761341672,
3.550697563183,
10.397230341896
],
[
0.007209014664999999,
3.366641420882,
3.6458986531969995
],
[
0.127352243009,
3.5253555087110002,
6.958888166396999
],
[
10.485527616406,
7.191881415547999,
10.513079733767999
],
[
0.20540955946199999,
7.077926363296,
3.299476557244
],
[
0.056419748349,
6.874116468402,
6.866844309083
],
[
3.5280391565059994,
10.517205184496,
10.514174241104
],
[
3.4955828043499997,
10.359227784297,
3.514336766588
],
[
3.44380418807,
0.09648503131200001,
7.010193197772
],
[
3.553812699447,
2.990204566061,
0.004830566030999999
],
[
3.6379108544659995,
3.410253328578,
3.232311693606
],
[
3.5536969342480003,
3.381101546648,
7.058888250114999
],
[
3.5064121125109997,
6.992765273268,
10.36614212391
],
[
3.509537772884,
7.137871688159999,
3.4651997016669993
],
[
3.5555702256499995,
6.915244686373999,
6.974158648556
],
[
6.930473072097,
10.465247658363,
0.007798364768999999
],
[
7.141060493186999,
0.20487282990300001,
3.4171781922999998
],
[
6.946069801635,
10.477497721238999,
6.904362757667999
],
[
7.1553943296449996,
3.44527756333,
0.033350901420999994
],
[
7.072590640033,
3.5054544185919996,
3.54294129485
],
[
6.883398732539999,
3.3959089680109997,
7.035240577191999
],
[
7.056383512172999,
7.046480325604,
0.14657979015199998
],
[
7.038660912616999,
7.046469801494999,
3.70069768876
],
[
7.000195294221999,
7.049605985977,
6.859951017687999
],
[
10.389337260146,
1.667881842538,
1.803632324529
],
[
10.433349083984,
1.7098309410119998,
5.347541837406999
],
[
0.12858356376199997,
1.812851444013,
8.790704054828
],
[
10.40676518465,
5.407318776527,
1.728279704089
],
[
0.11799631010799999,
5.403435380305999,
5.0635803283689995
],
[
10.473151264221999,
5.291185233712,
8.739662126177999
],
[
10.510806526223998,
8.834379107178,
1.7561475447209998
],
[
10.310701117697999,
8.707479400856,
5.09209013965
],
[
10.409911893240999,
8.915983048364,
8.925244264284
],
[
3.574913537992,
1.508073247373,
1.756242261702
],
[
3.569514670075,
1.733604903243,
5.269979154076999
],
[
3.646151231813,
1.705831779592,
8.652322545587
],
[
3.4642735800749995,
5.329819237850999,
1.8186291798539997
],
[
3.4721771859339996,
5.126461879643999,
5.090606240281
],
[
3.341636137898,
5.165579992796999,
8.672570931303
],
[
3.5558754248109996,
8.894850637492,
1.8919716954749997
],
[
3.4813752571999994,
8.783400323181999,
5.214096135287
],
[
3.4306174794929998,
8.689893614717,
8.700301958518
],
[
7.076631897889,
1.840992911479,
1.6749750920039999
],
[
6.995880409532,
1.8653667479229998,
5.296468336429999
],
[
7.038555671527,
1.682762932664,
8.809215962559
],
[
7.07304317672,
5.262170265199,
1.7862464964609999
],
[
6.995669927351999,
5.183386785224999,
5.256518818666
],
[
6.970864602439,
5.420842256592,
8.826633362953999
],
[
6.889481667542,
8.828738184754,
1.763377607604
],
[
7.0002689629849995,
8.823507702580999,
5.464769887558
],
[
6.870622464214,
8.799428541189,
8.812046947879999
],
[
1.7637354273099997,
0.06956436049,
1.642160920142
],
[
1.8557161399699997,
10.424571977078,
5.3104759255089995
],
[
1.7036006684839997,
10.436316882722,
8.830600952047
],
[
1.6823735406309999,
3.360000708103,
1.6986332890359999
],
[
1.736814756488,
3.4149786535189994,
5.1692844791649994
],
[
1.955831988887,
3.390057563407,
9.032169211724
],
[
1.792792492259,
7.161803512025999,
1.735793917915
],
[
1.826196014225,
7.008088375972,
5.144310768508
],
[
1.8005592847009997,
6.971622338286999,
8.742356298081999
],
[
5.183576219187,
10.489621494807,
1.7941290541019999
],
[
5.254750768354,
0.041622851094999996,
5.299130936007
],
[
5.2445529067329995,
0.048337232636999995,
8.709321119931
],
[
5.33025072632,
3.3947092195849997,
1.618239620385
],
[
5.300014961163,
3.520377605154,
5.290343304992
],
[
5.314211984203999,
3.4352901838889998,
8.83056937972
],
[
5.263727833331,
6.911224476735999,
1.938277775075
],
[
5.182681669921999,
6.970485734515,
5.38508133421
],
[
5.268653116343,
7.151963470111,
8.623433866382
],
[
8.781905899703998,
10.494452060837999,
1.968818739393
],
[
8.737715166013,
0.057893123608999994,
5.237143933996999
],
[
8.744997849441,
10.470446568208999,
8.863246738165
],
[
8.796955375573999,
3.4156521964949995,
1.750832869676
],
[
8.906827073534,
3.5854376469919997,
5.250330642573999
],
[
8.714488457449999,
3.419314586427,
8.646376424002
],
[
8.84530313232,
7.323853742407999,
1.890424651452
],
[
8.802954117704,
6.903110388697,
5.233618357481999
],
[
8.537536088723998,
7.130967872655999,
8.771907996153999
],
[
1.367839494948,
1.7447920311099998,
0.09230696003899999
],
[
1.943866076954,
1.782657775292,
3.507022510833
],
[
1.7364148403459998,
1.8113464964259998,
7.0848512270179995
],
[
1.953495636689,
5.188848797795999,
0.157303857223
],
[
1.549896056539,
5.158455171003999,
3.405170183931
],
[
1.781773750136,
5.138764563065,
6.772264141499999
],
[
1.7270799556629999,
8.72511780754,
0.13400347989699998
],
[
1.7136301443609998,
8.911036717134,
3.4853007498569997
],
[
1.7360044000949997,
8.752364725741,
7.086429843367999
],
[
5.324778189639999,
1.669513079433,
0.016491278802999998
],
[
5.259065653044,
1.8283639806789997,
3.579007416393
],
[
5.166579783152,
1.678963729315,
6.929010220946
],
[
5.279019363707999,
5.257045024116,
10.388811054696
],
[
5.367853367776999,
5.249299279892,
3.388626284583
],
[
5.32846162779,
5.204813871149,
7.126631939747999
],
[
5.21311739315,
8.574465187205,
0.035034758861
],
[
5.335533829038,
8.801638604079,
3.6828172275689997
],
[
5.2598970576549995,
8.836084012836,
7.059130304621999
],
[
8.858300406935,
1.7103045259169998,
10.512690341734999
],
[
8.709036968988,
1.816713792016,
3.4437726157429998
],
[
8.648091853769,
1.804011192453,
6.9109298016839995
],
[
8.900670469768999,
5.460076134944,
10.497767155173
],
[
8.749902084235,
5.4094130742179996,
3.546603684782
],
[
8.693608625193999,
5.2902696362290005,
7.122927453379999
],
[
8.828064641777999,
8.890630469782998,
0.168385744
],
[
8.689020113669999,
8.950944138461999,
3.570914376572
],
[
8.842535291652998,
9.010205396241,
7.05357357507
]
] |
[
true,
true,
true
] |
Ni107
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 107
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4774133489540316651629362
|
4774133489540316651629362386543601781857258570453181227360208251396072011613992493072177739002825248219205315385234816540988809762055179241902219151530252
| 2025-04-16T18:07:48
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -623.980143
|
[
[
-0.00041835,
0.00111605,
-0.00021155
],
[
-0.00039032,
0.00083496,
-0.00125095
],
[
-0.0003139,
0.00120466,
0.00146171
],
[
0.00022666,
0.00041074,
-0.00009158
],
[
0.00010751,
0.00092223,
-0.00109521
],
[
0.00009011,
0.00048356,
0.0012751
],
[
0.00026515,
-0.0014128,
0.00020903
],
[
-0.00005465,
-0.00170156,
-0.00112251
],
[
0.00035598,
-0.00157048,
0.00084369
],
[
-0.00360464,
0.00361803,
-0.00005168
],
[
-0.00481447,
0.00239767,
-0.00191784
],
[
-0.00459767,
0.00160415,
0.00199538
],
[
-0.00057551,
0.00072836,
0.00032753
],
[
-0.00378297,
0.00031498,
-0.00403695
],
[
-0.00376335,
0.00072489,
0.00367324
],
[
-0.00387213,
-0.00419867,
-0.00036032
],
[
-0.00554058,
-0.00269216,
-0.00188639
],
[
-0.00546169,
-0.00233548,
0.00239213
],
[
0.00419598,
0.00366883,
0.00020957
],
[
0.00518866,
0.00185883,
-0.00199222
],
[
0.00505656,
0.00205758,
0.00174893
],
[
0.00036748,
-0.00001166,
-0.00037801
],
[
0.00371981,
-0.00025548,
-0.0034253
],
[
0.0037011,
0.00009569,
0.00388076
],
[
0.00370935,
-0.00366865,
-0.0001304
],
[
0.00565456,
-0.00155473,
-0.00182657
],
[
0.00517037,
-0.00222037,
0.00196992
],
[
0.00001211,
-0.00033522,
0.00103696
],
[
0.00007775,
-0.0003979,
0.00004311
],
[
-0.00043027,
0.00009273,
-0.00096222
],
[
0.00033759,
-0.00130497,
0.00062566
],
[
0.00022788,
-0.00117832,
0.00032822
],
[
-0.00048053,
-0.00138747,
-0.00105552
],
[
0.00024942,
0.00174018,
0.00128032
],
[
0.00009549,
0.00169301,
-0.00013395
],
[
-0.00026187,
0.00134742,
-0.00114217
],
[
-0.0040356,
-0.00010552,
0.00392048
],
[
-0.0003465,
-0.00008222,
0.00035841
],
[
-0.00359181,
-0.00049753,
-0.00435466
],
[
-0.00543384,
-0.00168791,
0.00266349
],
[
-0.003419,
-0.0035919,
-0.00031752
],
[
-0.0050923,
-0.0020375,
-0.00222293
],
[
-0.00526673,
0.00177134,
0.00227144
],
[
-0.00383542,
0.0037934,
0.00000349
],
[
-0.0050659,
0.00256682,
-0.00225831
],
[
0.00406888,
-0.00021557,
0.00370595
],
[
0.00032074,
-0.00034923,
0.0000298
],
[
0.00408836,
-0.00055992,
-0.00370229
],
[
0.00516332,
-0.00222485,
0.00182465
],
[
0.00328555,
-0.00362175,
0.00026463
],
[
0.00566369,
-0.00154103,
-0.00205117
],
[
0.00511471,
0.0023385,
0.00159115
],
[
0.00385132,
0.0039885,
0.00062415
],
[
0.00528994,
0.00216928,
-0.00222796
],
[
0.00387775,
0.00243651,
0.00200654
],
[
0.00239435,
0.00321502,
0.00023342
],
[
0.00361855,
0.00180338,
-0.00222207
],
[
0.00290682,
0.00012754,
0.0032325
],
[
-0.000584,
0.00017137,
-0.00031197
],
[
0.00245406,
0.00029247,
-0.00306786
],
[
0.0037157,
-0.0026501,
0.00188288
],
[
0.00235469,
-0.00340502,
0.00039873
],
[
0.00419219,
-0.00209073,
-0.00221058
],
[
0.00067283,
0.00169349,
0.00177616
],
[
0.00051041,
0.000904,
-0.00002685
],
[
0.00022491,
0.00105211,
-0.00175236
],
[
0.00018838,
0.00010192,
0.00093551
],
[
0.00024609,
-0.00007546,
-0.00004339
],
[
0.00108016,
0.00074861,
-0.0009734
],
[
0.00051913,
-0.00176042,
0.00093358
],
[
0.00074312,
-0.00086307,
0.00063414
],
[
0.00049919,
-0.00180205,
-0.0015861
],
[
-0.00464327,
0.00159887,
0.00196522
],
[
-0.0032188,
0.00295193,
-0.00005872
],
[
-0.00410119,
0.00217983,
-0.00195641
],
[
-0.00296989,
0.00024476,
0.00326317
],
[
0.00026763,
0.00052136,
0.00038514
],
[
-0.00355249,
0.0001454,
-0.00366605
],
[
-0.00414492,
-0.00190187,
0.00236779
],
[
-0.00320768,
-0.00362058,
-0.00010198
],
[
-0.00467309,
-0.00237436,
-0.00220967
],
[
-0.00137946,
-0.00082017,
-0.00023623
],
[
0.00238217,
-0.00070226,
-0.0030361
],
[
0.00274436,
-0.00084953,
0.00315241
],
[
0.00210091,
-0.0027989,
0.00044623
],
[
0.00459609,
-0.00148909,
-0.00218839
],
[
0.00402651,
-0.00211548,
0.00181254
],
[
0.00217486,
0.00361029,
0.00028554
],
[
0.00407285,
0.00213131,
-0.00220257
],
[
0.00420611,
0.00284126,
0.00192814
],
[
0.00076286,
-0.00053438,
-0.00031161
],
[
0.00106739,
0.00029024,
-0.00052909
],
[
0.0006069,
-0.00037141,
0.00078487
],
[
0.00109694,
-0.00054738,
0.00034302
],
[
0.00031604,
-0.00143748,
-0.00115346
],
[
0.00078579,
-0.00141899,
0.00079163
],
[
0.00034399,
0.00102617,
-0.00034435
],
[
-0.00052353,
0.00118481,
-0.00133936
],
[
0.00038861,
0.00183812,
0.00164221
],
[
0.00046481,
0.00001266,
0.00001831
],
[
-0.00346344,
-0.00036467,
-0.00364618
],
[
-0.00321406,
-0.00024316,
0.00359015
],
[
-0.00331167,
-0.00363626,
-0.00045917
],
[
-0.00488182,
-0.00236611,
-0.00220831
],
[
-0.00469682,
-0.00189669,
0.00272204
],
[
-0.00278848,
0.00346336,
-0.00042976
],
[
-0.00376007,
0.00266819,
-0.00193805
],
[
-0.00469447,
0.0020791,
0.00232543
]
] |
[
[
0.01514393361194152,
-0.00011164840859472865,
0.00005826209095061587
],
[
0,
0.007646006177448273,
-0.00006103453809678759
],
[
0,
0,
0.007701056537598929
]
] | true
| null | null | null | null | null | 0.006442
| 0.00367
| null |
CO_1270654929216202876213332
|
12706549292162028762133322791686855024798455043372147247692455050577377863676068789387304243513751504351650851428740074280167087028211280562412253696866175
|
13320185554318071475373295748252177687404924415707677660899826262297131427431215448085563427992656197490737492236342122011477384088769445755540021527488865
|
[
[
10.418867,
0,
0
],
[
0,
10.524108,
0
],
[
0,
0,
10.524108
]
] |
[
[
0,
1.7540215080360002,
0
],
[
0,
1.7540215080360002,
3.508032491964
],
[
0,
1.7540215080360002,
7.016075508036
],
[
0,
5.262054,
0
],
[
0,
5.262054,
3.508032491964
],
[
0,
5.262054,
7.016075508036
],
[
0,
8.770086491964,
0
],
[
0,
8.770086491964,
3.508032491964
],
[
0,
8.770086491964,
7.016075508036
],
[
3.472952193711,
1.7540215080360002,
0
],
[
3.472952193711,
1.7540215080360002,
3.508032491964
],
[
3.472952193711,
1.7540215080360002,
7.016075508036
],
[
3.472952193711,
5.262054,
0
],
[
3.472952193711,
5.262054,
3.508032491964
],
[
3.472952193711,
5.262054,
7.016075508036
],
[
3.472952193711,
8.770086491964,
0
],
[
3.472952193711,
8.770086491964,
3.508032491964
],
[
3.472952193711,
8.770086491964,
7.016075508036
],
[
6.945914806289,
1.7540215080360002,
0
],
[
6.945914806289,
1.7540215080360002,
3.508032491964
],
[
6.945914806289,
1.7540215080360002,
7.016075508036
],
[
6.945914806289,
5.262054,
0
],
[
6.945914806289,
5.262054,
3.508032491964
],
[
6.945914806289,
5.262054,
7.016075508036
],
[
6.945914806289,
8.770086491964,
0
],
[
6.945914806289,
8.770086491964,
3.508032491964
],
[
6.945914806289,
8.770086491964,
7.016075508036
],
[
0,
0,
1.7540215080360002
],
[
0,
0,
5.262054
],
[
0,
0,
8.770086491964
],
[
0,
3.508032491964,
1.7540215080360002
],
[
0,
3.508032491964,
5.262054
],
[
0,
3.508032491964,
8.770086491964
],
[
0,
7.016075508036,
1.7540215080360002
],
[
0,
7.016075508036,
5.262054
],
[
0,
7.016075508036,
8.770086491964
],
[
3.472952193711,
0,
1.7540215080360002
],
[
3.472952193711,
0,
5.262054
],
[
3.472952193711,
0,
8.770086491964
],
[
3.472952193711,
3.508032491964,
1.7540215080360002
],
[
3.472952193711,
3.508032491964,
5.262054
],
[
3.472952193711,
3.508032491964,
8.770086491964
],
[
3.472952193711,
7.016075508036,
1.7540215080360002
],
[
3.472952193711,
7.016075508036,
5.262054
],
[
3.472952193711,
7.016075508036,
8.770086491964
],
[
6.945914806289,
0,
1.7540215080360002
],
[
6.945914806289,
0,
5.262054
],
[
6.945914806289,
0,
8.770086491964
],
[
6.945914806289,
3.508032491964,
1.7540215080360002
],
[
6.945914806289,
3.508032491964,
5.262054
],
[
6.945914806289,
3.508032491964,
8.770086491964
],
[
6.945914806289,
7.016075508036,
1.7540215080360002
],
[
6.945914806289,
7.016075508036,
5.262054
],
[
6.945914806289,
7.016075508036,
8.770086491964
],
[
1.736481306289,
1.7540215080360002,
1.7540215080360002
],
[
1.736481306289,
1.7540215080360002,
5.262054
],
[
1.736481306289,
1.7540215080360002,
8.770086491964
],
[
1.736481306289,
5.262054,
1.7540215080360002
],
[
1.736481306289,
5.262054,
5.262054
],
[
1.736481306289,
5.262054,
8.770086491964
],
[
1.736481306289,
8.770086491964,
1.7540215080360002
],
[
1.736481306289,
8.770086491964,
5.262054
],
[
1.736481306289,
8.770086491964,
8.770086491964
],
[
5.2094335,
1.7540215080360002,
1.7540215080360002
],
[
5.2094335,
1.7540215080360002,
5.262054
],
[
5.2094335,
1.7540215080360002,
8.770086491964
],
[
5.2094335,
5.262054,
1.7540215080360002
],
[
5.2094335,
5.262054,
5.262054
],
[
5.2094335,
5.262054,
8.770086491964
],
[
5.2094335,
8.770086491964,
1.7540215080360002
],
[
5.2094335,
8.770086491964,
5.262054
],
[
5.2094335,
8.770086491964,
8.770086491964
],
[
8.682385693711,
1.7540215080360002,
1.7540215080360002
],
[
8.682385693711,
1.7540215080360002,
5.262054
],
[
8.682385693711,
1.7540215080360002,
8.770086491964
],
[
8.682385693711,
5.262054,
1.7540215080360002
],
[
8.682385693711,
5.262054,
5.262054
],
[
8.682385693711,
5.262054,
8.770086491964
],
[
8.682385693711,
8.770086491964,
1.7540215080360002
],
[
8.682385693711,
8.770086491964,
5.262054
],
[
8.682385693711,
8.770086491964,
8.770086491964
],
[
1.736481306289,
0,
0
],
[
1.736481306289,
0,
3.508032491964
],
[
1.736481306289,
0,
7.016075508036
],
[
1.736481306289,
3.508032491964,
0
],
[
1.736481306289,
3.508032491964,
3.508032491964
],
[
1.736481306289,
3.508032491964,
7.016075508036
],
[
1.736481306289,
7.016075508036,
0
],
[
1.736481306289,
7.016075508036,
3.508032491964
],
[
1.736481306289,
7.016075508036,
7.016075508036
],
[
5.2094335,
0,
0
],
[
5.2094335,
0,
3.508032491964
],
[
5.2094335,
0,
7.016075508036
],
[
5.2094335,
3.508032491964,
0
],
[
5.2094335,
3.508032491964,
3.508032491964
],
[
5.2094335,
3.508032491964,
7.016075508036
],
[
5.2094335,
7.016075508036,
0
],
[
5.2094335,
7.016075508036,
3.508032491964
],
[
5.2094335,
7.016075508036,
7.016075508036
],
[
8.682385693711,
0,
0
],
[
8.682385693711,
0,
3.508032491964
],
[
8.682385693711,
0,
7.016075508036
],
[
8.682385693711,
3.508032491964,
0
],
[
8.682385693711,
3.508032491964,
3.508032491964
],
[
8.682385693711,
3.508032491964,
7.016075508036
],
[
8.682385693711,
7.016075508036,
0
],
[
8.682385693711,
7.016075508036,
3.508032491964
],
[
8.682385693711,
7.016075508036,
7.016075508036
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_1_strain_-0.0100"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4776543822211309559846048
|
4776543822211309559846048926238597280904645772024918664149190696465029550846128309624106984832298398446901266149308799685228831447974025781344529480455573
| 2025-04-16T17:54:59
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -609.503846
|
[
[
0.49060265,
-0.39217072,
0.34022159
],
[
-0.95394872,
0.6945053,
-0.76787511
],
[
-0.98064635,
-0.08390554,
-0.10556655
],
[
-0.84153096,
0.1374474,
-0.23430204
],
[
1.37175965,
-0.65205223,
0.46738767
],
[
-3.41349417,
1.39317479,
0.14668101
],
[
0.32411575,
-2.53171287,
-2.65918113
],
[
0.32748738,
0.08262132,
0.7548025
],
[
-0.86285419,
0.41960321,
3.50766713
],
[
-0.0121623,
0.32499552,
0.19160994
],
[
0.1081559,
-1.63340492,
-0.37355298
],
[
0.18355521,
-2.99951926,
-0.15228597
],
[
0.60356298,
-0.16165566,
-1.24582369
],
[
0.87913988,
1.95582471,
0.90606965
],
[
-1.18076065,
2.02717229,
0.23500679
],
[
-0.7022487,
0.35144783,
-0.39164355
],
[
0.69029399,
-0.24312069,
-0.48661307
],
[
0.78017553,
0.62815554,
1.77657913
],
[
0.03613725,
-0.73005485,
0.18618799
],
[
0.32624159,
1.23516306,
-0.62547256
],
[
0.24729281,
-1.59155111,
-0.69768998
],
[
-0.46053467,
-1.53975265,
0.181873
],
[
-0.29208884,
-0.13400055,
-1.69846566
],
[
-1.04905644,
-0.17017754,
0.95643818
],
[
-0.21198816,
-0.4317348,
0.30863105
],
[
-0.35852225,
-0.21359009,
1.47583628
],
[
-0.01096498,
-0.52710859,
0.36055793
],
[
1.60437486,
-1.1567711,
0.79839457
],
[
0.55175578,
0.01493497,
-0.02290015
],
[
0.79297231,
0.79329487,
-0.54238355
],
[
0.44469657,
0.5383465,
0.14080978
],
[
-1.29788947,
-2.32401185,
-2.27106682
],
[
-0.41183978,
0.90502563,
-0.10936014
],
[
0.02156072,
2.78056617,
1.35756705
],
[
0.4945019,
1.12858406,
-1.65147123
],
[
0.66976281,
-0.74768447,
-0.80907044
],
[
1.06069753,
-0.03595712,
-1.27344941
],
[
0.22300864,
-0.35108608,
-1.03679728
],
[
0.1727489,
0.85633028,
2.32878798
],
[
0.38845722,
1.18637003,
-0.66508404
],
[
-1.56447582,
0.1593547,
-1.2936133
],
[
-0.60533831,
0.86620226,
0.05160052
],
[
0.1309287,
-0.37125625,
1.10655242
],
[
0.98637855,
0.1246015,
-1.58992215
],
[
-1.31143492,
-0.20351713,
1.08823582
],
[
0.91162165,
-1.31928402,
0.43239472
],
[
0.24708869,
-1.46628149,
1.46696034
],
[
0.94851962,
0.87970091,
0.36658287
],
[
0.85342364,
-0.02187586,
0.70892153
],
[
-1.21949491,
1.89232104,
0.23665386
],
[
1.18427613,
1.10120891,
-0.57942493
],
[
-0.16927958,
-0.33176487,
0.97600722
],
[
-0.76928974,
-0.05934876,
-0.61897901
],
[
-1.28214291,
0.38498057,
0.37170875
],
[
-1.66437998,
0.27594792,
-0.60094572
],
[
1.12819553,
-2.03819474,
-0.48637781
],
[
0.38846523,
-0.47909654,
0.70891668
],
[
1.73860352,
0.06231767,
-0.70844503
],
[
-0.20598247,
-0.88844222,
-0.83560045
],
[
0.49839362,
-0.47485434,
-0.05338031
],
[
0.75025694,
-0.11118525,
1.26938452
],
[
0.46551055,
-0.16962662,
0.61029035
],
[
-0.93451172,
3.06254837,
1.1833926
],
[
-1.0291765,
0.05149009,
0.86927064
],
[
-0.34027633,
0.80898772,
-1.50340534
],
[
1.31474783,
-0.86715736,
0.46670471
],
[
0.31314662,
0.40528589,
0.05792037
],
[
-0.78953349,
0.191214,
-1.07283867
],
[
-0.70412286,
0.53362969,
1.03302731
],
[
-0.50069553,
-1.29544637,
1.37057659
],
[
-0.56686813,
-0.17953443,
-1.46019496
],
[
-0.99028079,
-0.27410869,
-0.5225199
],
[
-0.52143128,
-1.47193778,
-0.4610699
],
[
-1.13824203,
0.54308543,
0.77404746
],
[
0.65706889,
-0.88258564,
-0.12597135
],
[
0.75250288,
0.47170889,
-0.76156178
],
[
1.30079589,
0.5784094,
-0.14349627
],
[
-0.95846208,
-0.01089282,
-0.12140765
],
[
0.65775084,
-0.86760762,
-0.29341234
],
[
-1.61575432,
-0.29996777,
0.82158386
],
[
-0.41186258,
1.26748307,
-0.31830588
],
[
0.04730362,
0.20273838,
-0.68225799
],
[
0.78982532,
-0.33481471,
-0.45242589
],
[
-0.33904995,
0.27109197,
-0.1787214
],
[
1.37737926,
2.78258849,
-0.43792346
],
[
-0.06123051,
1.92151208,
-0.25410731
],
[
0.83775115,
0.17630563,
-0.29524639
],
[
1.33598995,
-1.72170242,
-0.39482544
],
[
0.26701825,
-0.66270096,
-0.5954278
],
[
0.49610174,
1.32485459,
0.10943526
],
[
-2.27776208,
-0.99830198,
0.94441927
],
[
-0.72453289,
-1.65815554,
0.27598681
],
[
0.22514987,
0.38916678,
-1.64668379
],
[
-0.5380907,
0.01021166,
1.19122095
],
[
0.86851289,
-0.11835428,
0.45275823
],
[
-0.65073914,
0.72824684,
-1.77597761
],
[
-0.22182456,
0.19336301,
0.29560998
],
[
-1.42299644,
0.50877876,
0.2078042
],
[
0.0761685,
0.45545339,
0.60561712
],
[
0.05413895,
1.21434102,
0.39212122
],
[
2.65021549,
-1.92571047,
-0.80364317
],
[
-0.24390588,
-0.91515503,
0.32343336
],
[
1.25947707,
-0.17481839,
1.09531368
],
[
1.14942682,
-0.85102957,
-0.03046311
],
[
-0.8040433,
1.20542355,
1.30906184
],
[
-0.58087379,
0.27102155,
0.09777166
],
[
1.34385684,
-0.02969301,
-1.31383119
],
[
-0.60043273,
-0.64371361,
0.54006668
]
] |
[
[
0.020326903424504147,
0.00359698122240881,
0.0007380977132280971
],
[
0,
0.01604370743917424,
-0.005748563491958302
],
[
0,
0,
0.023587399952902873
]
] | true
| null | null | null | null | null | 3.689769
| 1.547099
| null |
CO_3134301176583611601348929
|
3134301176583611601348929315373427281600604386285246920146286162840820980245397466552928880840073309443733237602674792499336404259531493301756534111362257
|
9199093259257805055519383717886057098523498158337782000874069722468909346052641926585679143703263187560684677503526302342877073039924808962325756386278738
|
[
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] |
[
[
3.399957048242,
10.45935493373,
10.553506885801001
],
[
3.7556137466749995,
10.467681755734,
3.717391446846
],
[
3.7430182253589996,
10.555483232931,
7.155854624773999
],
[
3.5620512454849997,
3.496514982337,
0.037678712584000004
],
[
3.3696561108769996,
3.5752288111540005,
3.538463598901
],
[
3.849638035878,
3.3178053202410003,
7.094050400065999
],
[
3.421110521211,
7.174191178426001,
0.32802350617299997
],
[
3.387326361251,
6.987355467953,
3.442469016788
],
[
3.6847921207299996,
7.054889375856,
6.8236139054219995
],
[
7.139361403546,
0.011581468168,
10.476936947059
],
[
7.007952080216,
0.18320065112100004,
3.668774347915
],
[
7.223426932693,
0.354122409896,
7.062127543191
],
[
6.930794584097999,
3.4994843186100004,
0.18476134309
],
[
7.00553193829,
3.29046840587,
3.429341746574
],
[
7.074225714022999,
3.487237127363,
7.053260824911
],
[
7.201708134903,
6.917687019384,
-0.00039684129099999997
],
[
6.9292135775179995,
7.087995890245,
3.583001839968
],
[
7.006942098894999,
6.883819678619,
6.901760890407
],
[
10.505297987601,
0.164306796117,
10.418174275375
],
[
10.454882375793,
10.452454661181,
3.4846148663509995
],
[
10.529062254048998,
0.334541697747,
7.111291415144999
],
[
0.10316108595,
3.7055942972750002,
10.543690129536
],
[
0.003521229317,
3.5044613911530003,
3.5484661799170003
],
[
0.128490110673,
3.549085971512,
6.923702612654
],
[
10.472765849022998,
7.030712004352001,
10.487981715822
],
[
10.462316675756,
7.146135705811,
3.470519036411
],
[
0.015339189645,
7.0118181493480005,
6.904197355840999
],
[
3.272016812814,
1.7491926735890002,
1.6616696966909998
],
[
3.443868226842,
1.7474174120450001,
5.320214260408
],
[
3.4470975438959996,
1.5912577983710001,
8.91550307244
],
[
3.3877587188129996,
5.232213554785,
1.7795356301029999
],
[
3.714727349637,
5.4586862060409995,
5.390974654843999
],
[
3.590747305071,
5.262519805429,
8.946298037551
],
[
3.457154014489,
8.660687411635,
1.8024074032539998
],
[
3.5956006206619997,
8.779894110908,
5.448911135253001
],
[
3.5639854254289998,
8.668908563309001,
8.919361969452
],
[
6.924798985531999,
1.678404119522,
1.8108085818489998
],
[
7.114232627649,
1.873270775075,
5.342811039713999
],
[
7.056850947261999,
1.784011047324,
8.760582563474001
],
[
6.979145209576,
5.144158468796,
1.8821387487630001
],
[
7.189804752735999,
5.105451426917,
5.349285801385999
],
[
7.046194950168,
5.150308482002,
8.834951269381
],
[
7.049004250689,
8.875282717799,
1.5459071134279998
],
[
6.994606787596,
8.908896449772,
5.475641407401
],
[
7.243881821457999,
8.755082717424001,
8.729734603875
],
[
10.45814255274,
1.995880058974,
1.633273682364
],
[
0.08159887086499999,
1.9327103357000002,
5.116362575249999
],
[
10.387865211089,
1.85715604975,
8.78402239908
],
[
10.368029325859998,
5.371772359616,
1.6910917378939998
],
[
0.079267375419,
5.173524253503,
5.252900486458
],
[
10.488772921898999,
5.146810794079,
8.731207344547999
],
[
10.428454180161,
8.885532739809,
1.6014882916659998
],
[
0.050474273614,
8.860045056213,
5.423799547366
],
[
0.116081992526,
8.714811754661001,
8.618341732092999
],
[
1.8408726407329998,
3.4789208723920004,
1.765064161518
],
[
1.838735342976,
3.746467580919,
5.358282096405
],
[
1.7872588927459998,
3.5650844594740003,
8.79683848098
],
[
1.439160951668,
7.06712600007,
1.894768534776
],
[
1.792504930808,
7.1369423871010005,
5.300731635987001
],
[
1.73735149603,
6.988739749276,
8.733053986687999
],
[
1.5271852068469998,
0.019707516545,
1.52435578029
],
[
1.692232001427,
0.076568721118,
5.315101464545999
],
[
1.8968076125799997,
10.157930317405,
8.69223445354
],
[
5.242537089571,
3.441629812935,
1.758742948009
],
[
5.334835149322,
3.416712749121,
5.35409816392
],
[
5.18979213107,
3.597387879355,
8.917581533583999
],
[
5.296295155531,
7.028197050498,
1.7989313821419999
],
[
5.440033532435,
7.040306870316,
5.320863296445999
],
[
5.444330260156001,
6.8823402939989995,
8.706318357891
],
[
5.264781280838999,
10.566409545053,
1.578324486969
],
[
5.421980121831001,
0.09386695413900001,
5.568552860969
],
[
5.4651304932719995,
0.004596659355,
8.897411658897001
],
[
8.831291681283998,
3.690927255471,
1.8277052236529998
],
[
8.919186937487,
3.4666842481780002,
5.093409686088
],
[
8.703647991665,
3.6183000376620003,
8.800207026132
],
[
8.608748332798,
7.036978254921,
1.8654059988079998
],
[
8.641574703632,
7.009155257032,
5.255901880918
],
[
8.938350967052001,
6.994731256987,
8.730510872678
],
[
8.715113895974,
0.12469098940000001,
1.698265007898
],
[
9.04744498233,
0.13650493229400001,
5.262817125379
],
[
8.888107104116001,
10.475163215098,
8.764421172346
],
[
1.7757112582209997,
1.6355230996080001,
3.535111101668
],
[
1.747169931162,
1.8137149770870002,
7.1736469065429995
],
[
1.7006329847529997,
1.756082379105,
10.459578363126
],
[
1.5460680764349999,
5.063605976237,
3.4705453272840003
],
[
1.956166518757,
5.103707866472001,
7.138679174626999
],
[
1.67276784186,
5.373769528853001,
0.057833046689
],
[
1.638543367233,
9.095457417387001,
3.535385296141
],
[
1.8232481689999998,
8.798523790087,
6.988135119216
],
[
1.6026672622859999,
8.587119727889,
10.555750207921001
],
[
5.331784501477999,
1.8166526122609998,
3.4664658427169996
],
[
5.4432886582840005,
1.865990089338,
7.135576714975
],
[
5.195282747321,
1.702708295422,
0.141375681797
],
[
5.289316892142,
5.21525346682,
3.4368894133
],
[
5.2502009726829995,
5.210107321749001,
7.036298146277001
],
[
5.311491613576,
5.248529053737,
0.27426065685999995
],
[
5.378978361709,
8.821686726423,
3.4726670005959996
],
[
5.510993307138,
8.754131684454,
7.176045502028999
],
[
5.367198386270998,
8.621378048875,
10.417251297568999
],
[
8.842358314626999,
1.652757930431,
3.4148114370259997
],
[
8.712712059855,
2.105491892283,
7.086804359891
],
[
8.772222965771999,
2.0086344678050003,
10.538348369693999
],
[
8.626018462463,
5.327538759478,
3.47322284701
],
[
8.749929147155,
5.329778970474,
7.021398009923
],
[
8.839981695893998,
5.14540537869,
10.428094868769
],
[
8.73732196343,
8.828914576995,
3.5462484778250003
],
[
8.725431063322999,
8.802570963726001,
7.079284469089999
],
[
8.920166468421998,
8.871531421084,
10.415685107598998
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20_of_40_of_AIMD_NVT_simulation_at_1000_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1024255212717654975684210
|
10242552127176549756842102677568487453902035738770792486398761278370009171681550316783156930248861209457169092455742747347239822097968997370067016033844521
| 2025-04-16T21:09:01
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -621.820385
|
[
[
-0.00006437,
0.00029474,
-0.00026155
],
[
-0.00024863,
0.00044724,
-0.00175814
],
[
0.00029697,
0.00028966,
0.00205498
],
[
0.00010064,
-0.00022092,
-0.0002357
],
[
-0.00014675,
-0.00056006,
-0.00188667
],
[
0.00002339,
-0.00025087,
0.0022086
],
[
0.00005852,
-0.00005776,
-0.00046063
],
[
-0.00011396,
0.00007581,
-0.00183114
],
[
0.00023539,
-0.00004445,
0.00233242
],
[
-0.00218883,
0.0002276,
-0.00014713
],
[
-0.00434415,
0.00019255,
-0.0043134
],
[
-0.00503778,
0.00026715,
0.00445359
],
[
-0.00230401,
-0.00024187,
-0.00009579
],
[
-0.00442291,
-0.00051989,
-0.00448903
],
[
-0.00478924,
-0.0004508,
0.00463379
],
[
-0.00213688,
0.00003194,
-0.00017672
],
[
-0.00427682,
0.00031921,
-0.00443107
],
[
-0.00495539,
0.0001706,
0.00466447
],
[
0.00221753,
0.00026771,
0.00037917
],
[
0.00454896,
0.00012012,
-0.00463743
],
[
0.00469385,
0.00026755,
0.00429436
],
[
0.00217279,
-0.00043771,
0.00005408
],
[
0.00456303,
-0.00022525,
-0.00438919
],
[
0.0047395,
-0.00036152,
0.00437297
],
[
0.00208486,
0.00016434,
0.00015056
],
[
0.00438284,
0.00008261,
-0.00458062
],
[
0.00465245,
0.00006166,
0.0044907
],
[
0.00006751,
0.00042065,
0.00212751
],
[
0.00016422,
0.00050571,
0.00018166
],
[
-0.0001352,
0.00011862,
-0.00238164
],
[
0.00021551,
8.6e-7,
0.00215388
],
[
0.00015193,
-0.00004585,
0.00002125
],
[
-0.00026515,
0.0002699,
-0.00219812
],
[
0.00038519,
-0.00038245,
0.00218677
],
[
0.00017271,
-0.00047352,
0.00003113
],
[
-0.00028953,
-0.00034934,
-0.00224102
],
[
-0.0046753,
0.00026086,
0.0048445
],
[
-0.00242944,
0.00039311,
-0.00012859
],
[
-0.00459896,
0.00024042,
-0.00474341
],
[
-0.00477946,
0.00024328,
0.00480729
],
[
-0.00219534,
0.00007351,
-0.00009444
],
[
-0.00435974,
0.00027012,
-0.00472865
],
[
-0.00475728,
-0.00052017,
0.0047103
],
[
-0.00221828,
-0.00045627,
-0.00017616
],
[
-0.00419342,
-0.00053498,
-0.00456039
],
[
0.00460027,
0.00036398,
0.00447158
],
[
0.00227316,
0.00026325,
0.00007105
],
[
0.00490288,
0.00024273,
-0.00462444
],
[
0.00458043,
0.00022346,
0.0043458
],
[
0.00205988,
0.00030509,
0.00037742
],
[
0.00469972,
0.00021179,
-0.00477581
],
[
0.00430861,
-0.0005582,
0.0042373
],
[
0.0020314,
-0.00051522,
0.00049647
],
[
0.00453935,
-0.00051194,
-0.00479392
],
[
0.00456028,
0.00020905,
0.00433025
],
[
0.00209081,
0.00027555,
0.00062553
],
[
0.0044583,
0.00013924,
-0.00492395
],
[
0.00463808,
-0.00038765,
0.00444115
],
[
0.00207616,
-0.00046621,
0.00032553
],
[
0.00447672,
-0.00027762,
-0.00473068
],
[
0.00455867,
0.00016105,
0.00456489
],
[
0.00200489,
0.00018488,
0.0003545
],
[
0.00431626,
0.00012476,
-0.00486038
],
[
0.00033658,
0.0002024,
0.00214129
],
[
-0.00003817,
0.0002931,
-0.00005022
],
[
-0.00024851,
0.00047457,
-0.00202988
],
[
0.00010164,
-0.00017852,
0.00229673
],
[
0.00019842,
-0.00015674,
0.0000167
],
[
-0.0000894,
-0.00054182,
-0.0022277
],
[
0.00031105,
-0.00003681,
0.00241855
],
[
0.00012962,
-0.00010856,
-0.00026945
],
[
-0.00006218,
0.00003452,
-0.00209968
],
[
-0.00493738,
0.00023551,
0.00449584
],
[
-0.00209956,
0.00026987,
0.00009852
],
[
-0.00426726,
0.00025768,
-0.00458972
],
[
-0.00476905,
-0.00043042,
0.00469246
],
[
-0.00227604,
-0.00023549,
0.0001564
],
[
-0.00440755,
-0.00054443,
-0.00482381
],
[
-0.00492819,
0.000194,
0.00470651
],
[
-0.00212053,
-0.00003717,
0.00005466
],
[
-0.00425821,
0.00027467,
-0.0047211
],
[
0.00219188,
0.00031226,
-0.00011972
],
[
0.00479405,
0.00026239,
-0.00435701
],
[
0.00453246,
0.00043507,
0.00441313
],
[
0.00199593,
0.00023477,
0.00012525
],
[
0.00459882,
0.00014159,
-0.00446874
],
[
0.00450417,
0.000211,
0.00428119
],
[
0.00194605,
-0.00051271,
0.0002838
],
[
0.00445206,
-0.00047756,
-0.00449856
],
[
0.00422097,
-0.00059331,
0.00415972
],
[
0.00018418,
0.00047617,
-0.00004896
],
[
-0.00009878,
0.00005803,
-0.00211959
],
[
0.00007443,
0.00038616,
0.00209144
],
[
0.00017422,
-0.00004229,
-0.00026898
],
[
-0.00021633,
0.00026467,
-0.00188376
],
[
0.00023349,
0.00006447,
0.00211503
],
[
0.00027951,
-0.00045216,
-0.00020562
],
[
-0.0001874,
-0.00030211,
-0.00194507
],
[
0.00049291,
-0.00040859,
0.00212183
],
[
-0.00235958,
0.00040375,
-0.00033785
],
[
-0.00453895,
0.00022264,
-0.00447878
],
[
-0.00462005,
0.00027493,
0.00478656
],
[
-0.00214435,
0.00007956,
-0.00036084
],
[
-0.00431487,
0.00030508,
-0.00441192
],
[
-0.00473078,
0.00030518,
0.00475558
],
[
-0.0022313,
-0.00046238,
-0.00039302
],
[
-0.00420505,
-0.0005074,
-0.0042574
],
[
-0.00477979,
-0.00057738,
0.00461657
]
] |
[
[
-0.05196844733536634,
0.00008572307086307473,
-0.00006285978630103351
],
[
0,
-0.09686812401650545,
-0.00008788144713389642
],
[
0,
0,
-0.051915918245310104
]
] | true
| null | null | null | null | null | 0.006817
| 0.003885
| null |
CO_2395341379749508881431017
|
2395341379749508881431017359726423732488911615957793883462297913015129412201538869909173097550061179827763241690234519797708068521075186859793860895066360
|
8742624465376030479556688223032126595205198873651186619067712340989907180043504324258199960369589951437343931451438418614942946247002468930124137517770327
|
[
[
10.524108,
0,
0
],
[
0,
11.155554,
0
],
[
0,
0,
10.524108
]
] |
[
[
0,
1.8592627185180002,
0
],
[
0,
1.8592627185180002,
3.508032491964
],
[
0,
1.8592627185180002,
7.016075508036
],
[
0,
5.577777,
0
],
[
0,
5.577777,
3.508032491964
],
[
0,
5.577777,
7.016075508036
],
[
0,
9.296291281482,
0
],
[
0,
9.296291281482,
3.508032491964
],
[
0,
9.296291281482,
7.016075508036
],
[
3.508032491964,
1.8592627185180002,
0
],
[
3.508032491964,
1.8592627185180002,
3.508032491964
],
[
3.508032491964,
1.8592627185180002,
7.016075508036
],
[
3.508032491964,
5.577777,
0
],
[
3.508032491964,
5.577777,
3.508032491964
],
[
3.508032491964,
5.577777,
7.016075508036
],
[
3.508032491964,
9.296291281482,
0
],
[
3.508032491964,
9.296291281482,
3.508032491964
],
[
3.508032491964,
9.296291281482,
7.016075508036
],
[
7.016075508036,
1.8592627185180002,
0
],
[
7.016075508036,
1.8592627185180002,
3.508032491964
],
[
7.016075508036,
1.8592627185180002,
7.016075508036
],
[
7.016075508036,
5.577777,
0
],
[
7.016075508036,
5.577777,
3.508032491964
],
[
7.016075508036,
5.577777,
7.016075508036
],
[
7.016075508036,
9.296291281482,
0
],
[
7.016075508036,
9.296291281482,
3.508032491964
],
[
7.016075508036,
9.296291281482,
7.016075508036
],
[
0,
0,
1.7540215080360002
],
[
0,
0,
5.262054
],
[
0,
0,
8.770086491964
],
[
0,
3.7185142814820002,
1.7540215080360002
],
[
0,
3.7185142814820002,
5.262054
],
[
0,
3.7185142814820002,
8.770086491964
],
[
0,
7.437039718518,
1.7540215080360002
],
[
0,
7.437039718518,
5.262054
],
[
0,
7.437039718518,
8.770086491964
],
[
3.508032491964,
0,
1.7540215080360002
],
[
3.508032491964,
0,
5.262054
],
[
3.508032491964,
0,
8.770086491964
],
[
3.508032491964,
3.7185142814820002,
1.7540215080360002
],
[
3.508032491964,
3.7185142814820002,
5.262054
],
[
3.508032491964,
3.7185142814820002,
8.770086491964
],
[
3.508032491964,
7.437039718518,
1.7540215080360002
],
[
3.508032491964,
7.437039718518,
5.262054
],
[
3.508032491964,
7.437039718518,
8.770086491964
],
[
7.016075508036,
0,
1.7540215080360002
],
[
7.016075508036,
0,
5.262054
],
[
7.016075508036,
0,
8.770086491964
],
[
7.016075508036,
3.7185142814820002,
1.7540215080360002
],
[
7.016075508036,
3.7185142814820002,
5.262054
],
[
7.016075508036,
3.7185142814820002,
8.770086491964
],
[
7.016075508036,
7.437039718518,
1.7540215080360002
],
[
7.016075508036,
7.437039718518,
5.262054
],
[
7.016075508036,
7.437039718518,
8.770086491964
],
[
1.7540215080360002,
1.8592627185180002,
1.7540215080360002
],
[
1.7540215080360002,
1.8592627185180002,
5.262054
],
[
1.7540215080360002,
1.8592627185180002,
8.770086491964
],
[
1.7540215080360002,
5.577777,
1.7540215080360002
],
[
1.7540215080360002,
5.577777,
5.262054
],
[
1.7540215080360002,
5.577777,
8.770086491964
],
[
1.7540215080360002,
9.296291281482,
1.7540215080360002
],
[
1.7540215080360002,
9.296291281482,
5.262054
],
[
1.7540215080360002,
9.296291281482,
8.770086491964
],
[
5.262054,
1.8592627185180002,
1.7540215080360002
],
[
5.262054,
1.8592627185180002,
5.262054
],
[
5.262054,
1.8592627185180002,
8.770086491964
],
[
5.262054,
5.577777,
1.7540215080360002
],
[
5.262054,
5.577777,
5.262054
],
[
5.262054,
5.577777,
8.770086491964
],
[
5.262054,
9.296291281482,
1.7540215080360002
],
[
5.262054,
9.296291281482,
5.262054
],
[
5.262054,
9.296291281482,
8.770086491964
],
[
8.770086491964,
1.8592627185180002,
1.7540215080360002
],
[
8.770086491964,
1.8592627185180002,
5.262054
],
[
8.770086491964,
1.8592627185180002,
8.770086491964
],
[
8.770086491964,
5.577777,
1.7540215080360002
],
[
8.770086491964,
5.577777,
5.262054
],
[
8.770086491964,
5.577777,
8.770086491964
],
[
8.770086491964,
9.296291281482,
1.7540215080360002
],
[
8.770086491964,
9.296291281482,
5.262054
],
[
8.770086491964,
9.296291281482,
8.770086491964
],
[
1.7540215080360002,
0,
0
],
[
1.7540215080360002,
0,
3.508032491964
],
[
1.7540215080360002,
0,
7.016075508036
],
[
1.7540215080360002,
3.7185142814820002,
0
],
[
1.7540215080360002,
3.7185142814820002,
3.508032491964
],
[
1.7540215080360002,
3.7185142814820002,
7.016075508036
],
[
1.7540215080360002,
7.437039718518,
0
],
[
1.7540215080360002,
7.437039718518,
3.508032491964
],
[
1.7540215080360002,
7.437039718518,
7.016075508036
],
[
5.262054,
0,
0
],
[
5.262054,
0,
3.508032491964
],
[
5.262054,
0,
7.016075508036
],
[
5.262054,
3.7185142814820002,
0
],
[
5.262054,
3.7185142814820002,
3.508032491964
],
[
5.262054,
3.7185142814820002,
7.016075508036
],
[
5.262054,
7.437039718518,
0
],
[
5.262054,
7.437039718518,
3.508032491964
],
[
5.262054,
7.437039718518,
7.016075508036
],
[
8.770086491964,
0,
0
],
[
8.770086491964,
0,
3.508032491964
],
[
8.770086491964,
0,
7.016075508036
],
[
8.770086491964,
3.7185142814820002,
0
],
[
8.770086491964,
3.7185142814820002,
3.508032491964
],
[
8.770086491964,
3.7185142814820002,
7.016075508036
],
[
8.770086491964,
7.437039718518,
0
],
[
8.770086491964,
7.437039718518,
3.508032491964
],
[
8.770086491964,
7.437039718518,
7.016075508036
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_2_strain_0.0600"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1068446756307000862389109
|
10684467563070008623891098084106617340932607201477543858782682018714257857458903145364615924771452085617949042253345731552728779987521176495248159788228995
| 2025-04-16T21:09:01
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -605.167546
|
[
[
-1.42929164,
1.99244356,
0.27363837
],
[
0.75196528,
-0.67809255,
1.24215034
],
[
-0.44040548,
0.08443471,
0.16026717
],
[
-0.61726143,
-0.50193846,
-0.40689105
],
[
0.65349488,
0.58458812,
0.43781711
],
[
-0.15906219,
0.46136305,
0.49952444
],
[
0.1988091,
-1.25911536,
-0.91596453
],
[
-0.99685478,
1.58408812,
0.51131589
],
[
0.11969649,
-0.403346,
1.2597801
],
[
-0.68902183,
-0.99165528,
-0.90508086
],
[
-2.02224666,
-1.3058142,
-0.51437585
],
[
-0.86056556,
1.16251935,
1.54891611
],
[
-0.87436977,
-1.41723082,
-0.1722575
],
[
0.54041327,
1.61040048,
0.7232416
],
[
1.5312821,
-0.3232486,
-4.28372663
],
[
0.92472261,
-1.21626316,
-0.88924118
],
[
0.25240229,
-0.81303486,
1.77651965
],
[
-0.18576324,
-0.39075222,
0.16379683
],
[
0.55667484,
-2.40887444,
-0.92590491
],
[
-0.19523284,
0.2357962,
-0.74471199
],
[
1.35881779,
0.22596296,
-0.70013504
],
[
-0.55649561,
-1.27115653,
-0.00400055
],
[
-0.91399842,
0.55467449,
0.09585347
],
[
0.6672083,
0.01861697,
-0.06732393
],
[
1.31830384,
0.16503273,
0.20936196
],
[
0.98684037,
-1.2336875,
-0.19557527
],
[
-0.10923856,
1.62911814,
-0.42167755
],
[
0.79808963,
-0.31926904,
-1.35936488
],
[
-0.68009334,
-1.42701147,
-0.60939504
],
[
-1.34194762,
-0.24356766,
0.46055524
],
[
0.82482531,
0.40510207,
-0.45198376
],
[
1.31668172,
0.02609427,
0.7152006
],
[
-0.10503283,
-0.25994047,
-0.32647928
],
[
-0.68667876,
-1.41235529,
-0.44744455
],
[
-0.32685697,
0.43834022,
-0.23824745
],
[
0.43061876,
-0.6789937,
0.92585526
],
[
-0.39394153,
0.33178281,
-0.58615587
],
[
0.5058534,
0.35227294,
-0.41850325
],
[
-2.63492022,
1.05290793,
-0.66362004
],
[
-0.14261184,
0.88839539,
1.07982954
],
[
-1.03515352,
-0.39372199,
-0.12763173
],
[
-0.26360348,
1.87736082,
-0.06416677
],
[
-0.07171068,
1.99571095,
-0.61530586
],
[
1.64876684,
-0.45215371,
0.59817054
],
[
1.37802405,
-1.28662735,
0.53844218
],
[
-0.25443121,
-0.37165569,
-0.06295674
],
[
-0.69811457,
-0.6072799,
0.10817619
],
[
-0.37558561,
1.00087028,
0.34322344
],
[
-1.4370877,
0.2527086,
-0.11059942
],
[
0.64841607,
1.52469335,
0.99232503
],
[
0.78688298,
-0.35285497,
0.35492603
],
[
0.1104294,
0.36073639,
0.29301049
],
[
0.62606869,
-0.25490141,
0.84073527
],
[
-0.14135089,
-1.01917844,
-0.43035034
],
[
0.64114067,
1.04304055,
0.20899579
],
[
-0.6305196,
-1.42660362,
-0.57706655
],
[
0.19429725,
-1.10126223,
-1.26347343
],
[
-0.14321775,
1.24602023,
-1.21223674
],
[
-0.71206755,
1.63038864,
-0.99532651
],
[
-2.28821682,
0.09187446,
2.03815857
],
[
-0.9187826,
-0.7640122,
-1.26296125
],
[
0.65565942,
-0.97256235,
-0.48540929
],
[
-0.28410044,
2.45925995,
-0.03073304
],
[
2.16298315,
-0.00603216,
-0.17340745
],
[
1.24255666,
0.04281934,
1.14469725
],
[
1.42179599,
-1.07017453,
-0.1041689
],
[
1.38997923,
-0.98185301,
0.94376924
],
[
-0.47429744,
-0.88747666,
-1.66395124
],
[
1.91698529,
0.81079954,
0.58030047
],
[
-0.09431221,
-0.3151747,
-0.3025349
],
[
-0.41736839,
-0.58416746,
-0.46957851
],
[
-1.27778464,
-1.33788787,
0.38440296
],
[
-0.16887282,
0.24922565,
-0.42071821
],
[
0.68056134,
0.62042377,
1.61553043
],
[
0.21964308,
-1.03802307,
0.44967918
],
[
0.90547125,
-0.04013402,
-0.60805502
],
[
0.22307404,
-0.55889198,
0.84155622
],
[
0.34184123,
0.12914622,
1.70629218
],
[
0.07863434,
1.34285934,
0.83584182
],
[
-0.77187151,
1.07920621,
0.5277822
],
[
-0.23345777,
0.50674531,
1.21047745
],
[
0.98454232,
0.26345215,
0.88202878
],
[
-0.312213,
0.71745222,
0.44037159
],
[
0.66229478,
-1.16565548,
-0.13198939
],
[
0.71506175,
0.61928871,
1.44533749
],
[
-0.11282704,
-1.35499718,
1.41629083
],
[
-0.34088855,
0.92593547,
-0.15012835
],
[
0.73848617,
0.66631421,
-1.13117436
],
[
-0.58146613,
0.07786638,
-0.4374139
],
[
-1.08562028,
-1.14672455,
-0.48103271
],
[
-1.58094745,
1.75328296,
-0.6222721
],
[
1.95851606,
1.56433615,
0.12402342
],
[
-0.19249537,
0.29951547,
-0.58869965
],
[
0.05835351,
-0.34863512,
1.14755686
],
[
-0.36276847,
-0.96088774,
0.16981792
],
[
-0.05904817,
0.82487143,
0.20224035
],
[
0.45230342,
0.17726896,
-0.35729805
],
[
-0.78868651,
0.30617043,
-0.5710334
],
[
-0.42184667,
0.34078181,
0.50085577
],
[
0.78647968,
0.72137815,
-0.77119346
],
[
0.09159755,
-1.27358368,
0.14020091
],
[
1.04085267,
-0.2971203,
-1.12605431
],
[
1.01902706,
0.48820139,
-0.55276577
],
[
-2.24169797,
-0.50821844,
-0.04705863
],
[
-0.74211908,
0.06324338,
-0.34016096
],
[
-0.81996307,
0.08870674,
-0.87121871
],
[
-0.82103986,
-0.53209074,
0.29934604
]
] |
[
[
0.028025064213944125,
-0.00013963486116049559,
0.0006204460588768567
],
[
0,
0.023819339862133634,
0.001084408514919206
],
[
0,
0,
0.025444906398424463
]
] | true
| null | null | null | null | null | 4.560661
| 1.458264
| null |
CO_6703227542700968665057772
|
6703227542700968665057772062125311863985389390737968794122020096209769548370486916701968833165694790985141576161273966860785497651030211925182956207925067
|
629461115893657968955282136680469074894129619774091521499719475742694640748742492907452112404158358810244679834394537170118877839920102288321483843161249
|
[
[
10.524109,
0,
0
],
[
0,
10.524109,
0
],
[
0,
0,
10.524109
]
] |
[
[
0.19438029323,
10.263595205814,
3.461358401882
],
[
10.434338350229998,
0.16005064967199997,
6.961866489244
],
[
0.079435974732,
3.540510225671,
0.024289643572
],
[
10.517510383657,
3.518178066373,
3.534279953143
],
[
0.010239958056999999,
3.453044355772,
6.945427830986
],
[
10.505102459146,
6.967002254436,
10.405428622807
],
[
10.502934492691999,
7.179536635690999,
3.6624741248719994
],
[
0.170469517582,
6.8468064055469995,
6.950026866618999
],
[
3.4974666198609996,
10.52032032076,
10.450987490668
],
[
3.5519815044809997,
0.13083572308799998,
3.5352586952799996
],
[
3.60734884193,
0.031488134127999994,
7.125821583354999
],
[
3.6361428041539994,
3.4237031398799997,
10.371193696229998
],
[
3.5227981502239993,
3.5356796596399995,
3.5225139992809997
],
[
3.474660875658,
3.3093165991589997,
6.968002044791
],
[
3.4085589470289994,
6.957604225099,
0.36551282967899995
],
[
3.3964036011339998,
7.0438282501359994,
3.6519184435449996
],
[
3.52262976448,
7.047185440907,
6.939281751329999
],
[
7.094817558240999,
0.07818360576099999,
10.477034660443
],
[
6.964497516493999,
0.16702813393899998,
3.6547704770839995
],
[
6.960919319433999,
10.503450174032999,
7.043933491225999
],
[
6.901121332095999,
3.506927793852,
0.078783479974
],
[
7.054994329784999,
3.6432150054019994,
3.523219114584
],
[
6.982251688376999,
3.493067542299,
6.972622128641999
],
[
6.9181282922400005,
7.031957055184,
10.483970048274
],
[
6.894059654957,
7.053889298339999,
3.3948144606749997
],
[
6.978620870772,
7.1683705560419995,
7.0391029251949995
],
[
0.06888029340499999,
1.55304276513,
1.7511801652729997
],
[
10.379413025359,
1.7727756369409997,
5.329903430722999
],
[
0.06978536677899999,
2.00652662194,
8.786999568459999
],
[
0.056146121515,
5.367442927526,
1.6679870836279997
],
[
10.501597930849,
5.170084311449,
5.208549929844
],
[
10.512637721189998,
5.161717644794,
8.698418143007
],
[
0.039233878352,
8.751880616727,
1.7365727019809998
],
[
0.086423983108,
8.928590930946,
5.404814038585
],
[
0.05548310264799999,
8.785147325275998,
8.777085857782
],
[
3.4478770182529996,
1.8566738338889999,
1.6265115700589998
],
[
3.5397419657139997,
1.7036322408109998,
5.270557980072
],
[
3.524534628209,
1.680679159082,
8.841672314715
],
[
3.68564821289,
5.1251253178009994,
1.8522116116729996
],
[
3.446887752007,
5.174778064063,
5.09724695306
],
[
3.6353955924149997,
5.363485862542,
8.777254243526
],
[
3.4658521964249998,
8.622728751079,
1.894486957526
],
[
3.537174083118,
8.619361036199,
5.384302550144
],
[
3.2926885069389997,
8.814941077855,
8.772434201604
],
[
6.894154371938,
1.900517271983,
1.769681548895
],
[
6.961361332011999,
1.8212496829949998,
5.350646449562
],
[
7.081725566644999,
1.854084903075,
8.754195920707
],
[
7.019559654781999,
5.185070642664999,
1.7241437292519999
],
[
7.146596174521,
5.2894592798360005,
5.328735254624
],
[
6.932735755532,
5.188954038885999,
8.581947828704
],
[
7.017054916839999,
8.830064222488,
1.676290605629
],
[
7.000826740761999,
8.747239484658,
5.207139699238
],
[
7.00863562964,
8.807584725663999,
8.74532409682
],
[
1.879932114779,
0.040275765143,
1.777721968171
],
[
1.7944132050449997,
10.437095666787998,
5.248930936077
],
[
1.6825208781569998,
0.15670398301,
8.868414075683999
],
[
1.724754127574,
3.6282707706219997,
1.8502330791809998
],
[
1.756084400067,
3.268598821438,
5.352119824821999
],
[
1.9229336241529997,
3.3837115256799994,
8.836305019125
],
[
1.807178949262,
6.965371017541,
1.7173346307289998
],
[
1.8144090121449998,
7.0964908915719995,
5.411802046961
],
[
1.7138090542139999,
7.076389843382,
8.790567241410999
],
[
5.2336394057,
10.202418560197,
1.739266873885
],
[
5.017884647090999,
10.436758895299999,
5.325104437018999
],
[
5.192553284164,
10.485159272591,
8.757037430136998
],
[
5.158349929914,
3.516715215222,
1.825322513178
],
[
5.1502042695479995,
3.6399420075029996,
5.155982005388999
],
[
5.324367749388999,
3.5869636427969995,
8.85961592056
],
[
5.120842005438,
6.960193155912999,
1.766861087683
],
[
5.318937309144999,
7.022537977629,
5.274672906690999
],
[
5.257013451789,
7.079010346523,
8.810552524401999
],
[
8.896439777950999,
0.153567798528,
1.689077398064
],
[
8.721581706916,
10.513184974858,
5.352467120419
],
[
8.711089170243,
10.480065603835,
8.528737933599999
],
[
8.810520952074999,
3.5788285065399994,
1.6755749662169999
],
[
8.666519568627999,
3.5265868294639997,
5.293974122596999
],
[
8.710015711125,
3.6489927412429997,
8.693429715340999
],
[
8.709657891418999,
7.073664099151,
1.505505364777
],
[
8.75405910729,
6.913245105664,
5.166621879587999
],
[
8.860510469825,
6.87897860676,
8.661815291905
],
[
1.728279704089,
1.710672869732,
10.490126652038999
],
[
1.621733624573,
1.7199340856519998,
3.4452144186759996
],
[
1.791392785762,
1.579026790251,
6.976000367630999
],
[
1.7320052386749998,
5.344647707431999,
10.469257343892
],
[
1.626679955803,
5.266379908799,
3.4065698904279995
],
[
1.87886917977,
5.27952452094,
6.844417432804
],
[
1.7701446096909998,
8.686094411368,
0.07171127872599999
],
[
1.761935804671,
8.647828751043999,
3.671156514797
],
[
1.7748804587409999,
8.870308415304,
7.09924820813
],
[
5.375956931707,
1.7848046935279998,
0.047179580646999994
],
[
5.366464185388999,
1.6393509830389998,
3.6010028042029996
],
[
5.128240454065,
1.6352571046379998,
7.027284350787999
],
[
5.275925275662,
5.263633116349999,
0.061997526119
],
[
5.309434038718,
5.3373544998949995,
3.453654754094
],
[
5.256876638372,
5.371957770287,
6.934356468318
],
[
5.173957183561,
8.656416423988,
10.482307239052
],
[
5.173388881675,
8.744113824285,
3.5971299320909997
],
[
5.297226072277999,
8.741661706888,
7.112992694484
],
[
8.919213949827,
1.6983386139839998,
10.384317260152999
],
[
8.68544191661,
1.6899719473289998,
3.601655298961
],
[
8.723044558067,
1.929553288714,
7.040365818274999
],
[
8.593050763698999,
5.280934751545999,
0.024279119462999998
],
[
8.698723342167998,
5.2718524454789994,
3.4707880035459997
],
[
9.015446402523,
5.304940244175,
6.953457726152999
],
[
8.940346360699,
8.902638478152,
10.496819985363
],
[
8.818677136549999,
8.81699327911,
3.6052966406749998
],
[
8.916267199306999,
8.720381958489998,
6.962182212514
]
] |
[
true,
true,
true
] |
Ni107
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 107
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_17_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1025622057024145129443890
|
1025622057024145129443890080265211225732833768235054060761785982568161779330425259614290847958560538481345229016686399787033181352562110103675710767054692
| 2025-04-16T18:49:39
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -556.540905
|
[
[
-5.22787404,
0.24822684,
0.28339303
],
[
-2.12317877,
0.78660244,
0.1660367
],
[
-0.10824372,
1.52125678,
0.49351794
],
[
-0.21057716,
-1.09922785,
0.91870912
],
[
-0.25581394,
-0.15771275,
0.75190282
],
[
1.07224683,
0.26467247,
-0.98658066
],
[
-1.00939898,
-0.88251889,
0.72786842
],
[
-0.73349637,
-0.75992847,
2.10666857
],
[
-0.23172747,
0.98601081,
-0.96766047
],
[
4.30226686,
-1.02235932,
-3.27486849
],
[
0.60901502,
-0.33662843,
-0.63191909
],
[
-1.37812465,
-0.11438095,
-1.19910577
],
[
-1.11635935,
-4.5819709,
2.12488274
],
[
1.19730648,
-0.33908587,
1.49746512
],
[
-0.50236697,
1.66344253,
1.03735679
],
[
0.94686781,
-0.75686991,
0.35913957
],
[
-0.86433455,
-0.4833405,
1.21668512
],
[
0.09310714,
-2.11276797,
-0.52111836
],
[
1.4559046,
1.26662025,
1.36604892
],
[
-0.96836503,
2.60434316,
-1.63006162
],
[
1.28157123,
-0.51713636,
-0.38159649
],
[
1.55847877,
4.2230715,
8.7132088
],
[
3.5360846,
-0.3343403,
2.13639788
],
[
-0.8341821,
-0.19028275,
-2.05304232
],
[
0.79362897,
0.9241047,
0.23703681
],
[
-1.16068021,
3.60390749,
0.12916081
],
[
-2.32922997,
3.79225507,
-2.34482085
],
[
-0.68528831,
-0.32924178,
-0.30852538
],
[
-0.73299754,
-0.78231869,
-1.08673202
],
[
1.26384698,
-2.34469121,
0.16788876
],
[
0.58866044,
-0.1082478,
1.14491304
],
[
1.97802674,
-1.11917833,
-1.66401924
],
[
2.84806952,
-2.05890604,
0.10028458
],
[
4.78822496,
-1.22261847,
-1.47635631
],
[
2.19740236,
0.92575915,
-0.39081056
],
[
3.79016013,
1.80112959,
-2.45365859
],
[
0.83076193,
3.59769638,
3.02230954
],
[
2.99447125,
3.30548402,
-1.88373858
],
[
-0.75503746,
-2.88368335,
1.13015867
],
[
-1.74332969,
-0.90282253,
0.54309432
],
[
-0.76803994,
-0.51563303,
-1.56221405
],
[
-0.89098068,
1.09828399,
1.4518436
],
[
-3.84744089,
-1.97027072,
-0.62109599
],
[
-0.09008236,
2.827338,
0.37210322
],
[
-0.84061896,
-3.28773834,
-0.03498752
],
[
1.24545881,
0.70070209,
1.15612212
],
[
5.94270886,
0.15085304,
1.31638557
],
[
3.63920097,
0.68852951,
0.74606911
],
[
1.57908509,
-0.12518748,
-0.75756319
],
[
-0.86086294,
1.79441763,
-0.68137805
],
[
-0.99543151,
-0.67475051,
-0.73899251
],
[
-0.95946528,
1.63571181,
0.18245181
],
[
0.54032457,
0.30775241,
1.12081674
],
[
3.0426543,
-0.94148941,
-0.53374001
],
[
-2.09167165,
-0.19664693,
5.88978196
],
[
1.94953677,
1.02216817,
-1.37675969
],
[
-1.71954201,
0.82145161,
-0.46370686
],
[
-1.14924662,
-2.35181865,
-0.37674681
],
[
-1.8411439,
0.65568993,
-3.78562732
],
[
1.95775059,
2.90652815,
-5.85436095
],
[
-0.01432589,
-1.87010133,
-1.56183812
],
[
-1.14958193,
1.05698461,
2.07120108
],
[
1.53898891,
-0.25622348,
-0.35288811
],
[
1.395137,
-3.56413434,
-1.06915442
],
[
0.54406515,
-1.63161901,
0.6578113
],
[
-1.11895267,
-0.72270621,
0.38077498
],
[
-3.12013565,
-0.32481081,
-0.37671523
],
[
-2.01011995,
-0.72959591,
-4.13035336
],
[
1.87674332,
-0.72816121,
-0.56033909
],
[
-1.71544714,
2.06914984,
-1.59301155
],
[
-2.13734872,
2.47108021,
-0.8816922
],
[
-5.82823626,
-3.91494847,
-0.75862093
],
[
2.30054827,
-1.8128653,
2.22166519
],
[
-0.82807858,
6.21543604,
-1.78011339
],
[
0.01695374,
-1.2599835,
0.23397479
],
[
0.61226648,
1.34514186,
0.1905107
],
[
1.48567438,
0.01289053,
-2.04098803
],
[
-2.41156939,
-1.68681003,
1.95713344
],
[
-0.42008046,
-1.29475999,
2.00459089
],
[
0.51286032,
0.41183805,
-1.29851384
],
[
3.24054804,
0.84981631,
0.29278258
],
[
0.74427007,
-2.61682944,
-0.66912291
],
[
-0.30798091,
-0.30063569,
-0.61783343
],
[
2.04733074,
-0.98582059,
-0.77891209
],
[
-0.98193109,
-0.03166299,
0.38883631
],
[
-0.8216305,
1.47538884,
1.9773357
],
[
-3.81496374,
-2.95632649,
0.62095863
],
[
-1.04325097,
1.08918916,
-0.09841428
],
[
-0.85932926,
1.81771755,
-1.53714383
],
[
-2.06489885,
0.75670997,
2.18702815
],
[
1.9301857,
0.86437415,
1.36885927
],
[
-1.37052566,
-1.48823939,
2.32871137
],
[
-0.90309266,
2.97388674,
0.52824926
],
[
-0.17589776,
1.02768982,
-0.62977334
],
[
-2.1807115,
0.59831579,
1.50388457
],
[
-2.61312889,
0.17956923,
-4.59357867
],
[
-2.71754464,
-1.59498504,
-6.21988267
],
[
-2.14094776,
-1.8289697,
-3.59624357
],
[
-4.15650945,
0.01842118,
-1.70400442
],
[
2.41177322,
-0.15915385,
2.05033454
],
[
-1.62360684,
-0.26579631,
4.81542512
],
[
1.86349104,
-3.52054473,
-0.33208221
],
[
2.36609241,
0.31457414,
-0.22668559
],
[
-1.36792435,
-0.9332898,
3.40748385
],
[
6.5741965,
-1.58970005,
3.60703429
],
[
0.6367272,
0.11257031,
1.22499683
],
[
2.15357432,
2.5751756,
-1.97926105
],
[
-3.35136492,
-0.7874613,
0.79966907
]
] |
[
[
0.17114103199376807,
-0.004567816509733957,
-0.011092475204841037
],
[
0,
0.153205875278242,
-0.0019086216215495038
],
[
0,
0,
0.14305633305618637
]
] | true
| null | null | null | null | null | 9.807303
| 3.057832
| null |
CO_4983121003691330412427723
|
4983121003691330412427723840537091383803189498772285255476749244079162647457679043434060890314145477914079326500817873874503485653898574259771192186023018
|
9095487737424485694958179276740540684662599646485403932694517207958019569030456838483775408402966150480939260905398607460640776733644210034924321681724532
|
[
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] |
[
[
0.4562460447319999,
7.047429050558001,
8.817662104385
],
[
8.869142398102,
3.4516262261530004,
10.350203559747
],
[
7.911804195035,
7.9063069257650005,
8.105056796176
],
[
3.999018633464,
10.17140328448,
2.9035321984299998
],
[
4.542239557588999,
5.590922057003,
0.8606599153729999
],
[
1.9132514504919997,
8.730831376689,
8.588469485414999
],
[
6.5914639828,
6.152116045567,
2.342428294824
],
[
7.4738170702549995,
2.098676155998,
7.730912631198
],
[
9.910320451666,
9.214114630944,
9.290176409998999
],
[
7.839519031989999,
10.534412569129001,
9.024181224047
],
[
7.920242374772999,
2.526165476013,
5.457923797854
],
[
3.890192157039,
9.554341392445,
0.579677515109
],
[
5.990699485925,
0.192837785217,
9.607383708838
],
[
8.646196951779,
4.369225103741,
1.8190149523089998
],
[
0.600702963738,
7.744113536247999,
5.044229431825
],
[
0.516623395085,
10.390679786263,
7.553937585623
],
[
4.728622775614999,
5.916524044831999,
3.444488742475
],
[
0.08786043129999999,
10.015053464212,
5.1627124721649995
],
[
0.6915603232409999,
2.095717386758,
7.970631634641
],
[
2.735791264695,
9.045433083165001,
6.451488533283
],
[
2.564974241591,
2.797991832905,
9.162420118563
],
[
1.762581813902,
9.472869568015,
1.7978666360389999
],
[
6.589626905968999,
1.733775372442,
1.709912776566
],
[
3.874452728702,
7.413397104447001,
10.183991186964999
],
[
9.578242766456,
8.504612334225001,
0.7008881965379999
],
[
6.683897822635999,
4.006279221290001,
3.38186216646
],
[
4.771635988693,
1.698629420684,
9.495650348303998
],
[
5.322612708158999,
2.228978239921,
5.818113858857
],
[
10.529171725315999,
3.560170789129,
6.276887322564
],
[
8.878515809675,
8.925539526747,
4.39684441064
],
[
5.438341462037,
7.695948999834,
1.150449189607
],
[
6.9852476254810005,
0.452723394819,
6.026761470775
],
[
6.669178582584999,
4.115098527124,
9.152865959799
],
[
2.3224828257009995,
6.344615685728,
8.818929704263999
],
[
5.820407458336,
7.965461176499001,
3.780837962391
],
[
6.6729636394080005,
5.883121653519,
5.073101726595
],
[
4.307780045398,
3.2608807134699997,
2.8107675256
],
[
0.9418577445479999,
1.1610950190070002,
5.912486590393
],
[
4.036769201944,
10.112830220561001,
8.814396945243999
],
[
7.29236808437,
8.618884229087,
5.705099333717
],
[
3.4706044721319995,
1.64137723589,
4.806768737531
],
[
10.255728556712999,
5.193950328292001,
10.300069054160998
],
[
0.592374183,
2.9042433497199998,
2.233683586863
],
[
7.595993436489,
4.1362642942229995,
6.906525516779
],
[
3.19809142027,
0.8638021125850001,
7.452418924718
],
[
2.288660804812,
4.57827271758,
10.544006626959
],
[
8.013869125601998,
2.403429387718,
3.10198193444
],
[
10.298691319784,
6.569355343572,
1.5693194049880002
],
[
1.4228027150290001,
3.3579600456409997,
4.562001658141
],
[
9.467621811362001,
1.411523134074,
6.877306004846001
],
[
6.783988373644,
10.289003794737,
3.690630670033
],
[
10.527302660151,
8.439540545011,
2.8680548248299997
],
[
10.372746585062998,
5.830561231377,
6.696058632842
],
[
3.138778122186,
7.750200147256,
1.7759711635989999
],
[
4.80371277686,
5.1443592424230005,
9.038398680908001
],
[
6.193563167867999,
6.1457652587339995,
7.710654448649
],
[
8.555480351309,
6.680288056006001,
6.169745045617999
],
[
9.673709778475,
1.5289862729019998,
9.503474493891
],
[
4.8046357765589995,
10.084278097395,
5.6533037340800005
],
[
6.9553200268649995,
1.953083575324,
10.414643516138
],
[
0.9507147947040001,
4.616324603413,
8.695795495660999
],
[
10.236437533193,
2.0051790480140004,
4.022095699844
],
[
7.365424221789,
8.385395067919001,
0.15361010308599998
],
[
10.216837223481999,
8.377131648113,
7.132431299417
],
[
2.219945096114,
10.21546781209,
4.393023208471
],
[
5.8003197842139995,
8.438652914239,
9.271410991324
],
[
8.908499758837,
9.952412092588,
7.005365307549
],
[
10.009657807716,
5.409295893799,
3.6842327762180003
],
[
8.423488884347,
5.790078927954,
8.689813455573999
],
[
5.013951829372999,
6.9031256479100005,
5.843027847469999
],
[
8.114779325624,
8.531864712332,
2.40070250143
],
[
4.783307718476,
1.4708781584350001,
2.147779808988
],
[
1.6771776822509998,
1.3215025799470002,
3.0441015862130003
],
[
2.657096811442,
2.564787981628,
6.733395931567999
],
[
1.6529631025069997,
7.14659008823,
3.0753503742859998
],
[
2.603085011093,
2.767336870172,
1.427191359238
],
[
9.033166304322,
1.8600619838249999,
1.343459631255
],
[
8.73759342316,
4.583799275839,
4.915837802385
],
[
1.6538601649209999,
6.759487968341001,
0.28440092974
],
[
1.4134924464289997,
0.288110154745,
9.514538634996
],
[
5.652919131714,
8.939445742175,
7.169216294098
],
[
9.92554210086,
0.327947869155,
2.618886237041
],
[
9.426662958571999,
3.691022358768,
8.263209252718
],
[
3.113883732166,
1.055340152743,
0.261023431924
],
[
4.60083964719,
3.364395368738,
0.275389026865
],
[
6.715312566838,
6.197184441312,
10.009884398532
],
[
6.252643347813999,
1.997370010627,
3.986826180293
],
[
2.9680348493089994,
4.942169633001,
2.484167898737
],
[
2.359543563896,
6.8825833357579995,
6.463909266593
],
[
8.489669337515998,
6.744493348514,
3.5874964307319996
],
[
5.812993424795001,
9.864557780226,
1.3805923902269999
],
[
5.266772262038,
3.458653303098,
7.590813957197001
],
[
8.757303465231,
0.411892379307,
4.596739210015
],
[
0.614568946608,
2.901781231031,
10.467252355601
],
[
3.692843843491,
8.029201519555,
4.034049837722
],
[
8.353481917281,
6.541342139089001,
1.363419994551
],
[
1.327872174903,
8.87176389581,
0.132752814578
],
[
3.9861207180189995,
5.567325872314001,
7.3012807042470005
],
[
3.6175819395609996,
4.2289794417649995,
5.130426470192
],
[
7.808742541597999,
10.545930635099,
0.629848754725
],
[
5.486715996311999,
0.813503035505,
7.34153226294
],
[
1.784710556019,
4.90426568563,
6.667190404106
],
[
5.491845787033,
4.385730809287,
5.703649454319
],
[
4.04358888002,
7.787723681439001,
7.667879256720999
],
[
1.047221659796,
5.702309151856,
4.590174308711
],
[
6.5679309731609985,
4.217271169201,
0.842541109845
],
[
0.797671988481,
4.8271052106640004,
2.191633605066
],
[
1.104329318359,
0.990934086608,
0.952685996634
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20_of_40_of_AIMD_NVT_simulation_at_3000_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4515519979482141468186282
|
4515519979482141468186282542168855966612863679447186488981981767370135139459676123779099726235723290723997086543700478987788188417212264590297748981000216
| 2025-04-16T22:03:29
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -622.433322
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.006814080431749614,
0,
-0.052402262453485435
],
[
0,
-0.006312888721937342,
0
],
[
0,
0,
0.001824283179553933
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3755908885685007389061228
|
375590888568500738906122874793056351631838072346690197495066305289503771357103653359347272288803574108537111973276011741728463626137863510855023841282588
|
17155255048970923980540879183241642672926102606543169357295517923410651446576716983850913965072585018823382370659283223460718334734802939084167018606544
|
[
[
10.524108,
0,
0.631446
],
[
0,
10.524108,
0
],
[
0,
0,
10.524108
]
] |
[
[
0,
1.7540215080360002,
0
],
[
0,
1.7540215080360002,
3.508032491964
],
[
0,
1.7540215080360002,
7.016075508036
],
[
0,
5.262054,
0
],
[
0,
5.262054,
3.508032491964
],
[
0,
5.262054,
7.016075508036
],
[
0,
8.770086491964,
0
],
[
0,
8.770086491964,
3.508032491964
],
[
0,
8.770086491964,
7.016075508036
],
[
3.508032491964,
1.7540215080360002,
0.21048178951799998
],
[
3.508032491964,
1.7540215080360002,
3.718514281482
],
[
3.508032491964,
1.7540215080360002,
7.226557297554
],
[
3.508032491964,
5.262054,
0.21048178951799998
],
[
3.508032491964,
5.262054,
3.718514281482
],
[
3.508032491964,
5.262054,
7.226557297554
],
[
3.508032491964,
8.770086491964,
0.21048178951799998
],
[
3.508032491964,
8.770086491964,
3.718514281482
],
[
3.508032491964,
8.770086491964,
7.226557297554
],
[
7.016075508036,
1.7540215080360002,
0.420964210482
],
[
7.016075508036,
1.7540215080360002,
3.9289967024459997
],
[
7.016075508036,
1.7540215080360002,
7.437039718518
],
[
7.016075508036,
5.262054,
0.420964210482
],
[
7.016075508036,
5.262054,
3.9289967024459997
],
[
7.016075508036,
5.262054,
7.437039718518
],
[
7.016075508036,
8.770086491964,
0.420964210482
],
[
7.016075508036,
8.770086491964,
3.9289967024459997
],
[
7.016075508036,
8.770086491964,
7.437039718518
],
[
0,
0,
1.7540215080360002
],
[
0,
0,
5.262054
],
[
0,
0,
8.770086491964
],
[
0,
3.508032491964,
1.7540215080360002
],
[
0,
3.508032491964,
5.262054
],
[
0,
3.508032491964,
8.770086491964
],
[
0,
7.016075508036,
1.7540215080360002
],
[
0,
7.016075508036,
5.262054
],
[
0,
7.016075508036,
8.770086491964
],
[
3.508032491964,
0,
1.9645032975540002
],
[
3.508032491964,
0,
5.472535789518
],
[
3.508032491964,
0,
8.980568281481998
],
[
3.508032491964,
3.508032491964,
1.9645032975540002
],
[
3.508032491964,
3.508032491964,
5.472535789518
],
[
3.508032491964,
3.508032491964,
8.980568281481998
],
[
3.508032491964,
7.016075508036,
1.9645032975540002
],
[
3.508032491964,
7.016075508036,
5.472535789518
],
[
3.508032491964,
7.016075508036,
8.980568281481998
],
[
7.016075508036,
0,
2.174985718518
],
[
7.016075508036,
0,
5.683018210482
],
[
7.016075508036,
0,
9.191050702445999
],
[
7.016075508036,
3.508032491964,
2.174985718518
],
[
7.016075508036,
3.508032491964,
5.683018210482
],
[
7.016075508036,
3.508032491964,
9.191050702445999
],
[
7.016075508036,
7.016075508036,
2.174985718518
],
[
7.016075508036,
7.016075508036,
5.683018210482
],
[
7.016075508036,
7.016075508036,
9.191050702445999
],
[
1.7540215080360002,
1.7540215080360002,
1.8592627185180002
],
[
1.7540215080360002,
1.7540215080360002,
5.367295210482
],
[
1.7540215080360002,
1.7540215080360002,
8.875327702445999
],
[
1.7540215080360002,
5.262054,
1.8592627185180002
],
[
1.7540215080360002,
5.262054,
5.367295210482
],
[
1.7540215080360002,
5.262054,
8.875327702445999
],
[
1.7540215080360002,
8.770086491964,
1.8592627185180002
],
[
1.7540215080360002,
8.770086491964,
5.367295210482
],
[
1.7540215080360002,
8.770086491964,
8.875327702445999
],
[
5.262054,
1.7540215080360002,
2.069744508036
],
[
5.262054,
1.7540215080360002,
5.577777
],
[
5.262054,
1.7540215080360002,
9.085809491964
],
[
5.262054,
5.262054,
2.069744508036
],
[
5.262054,
5.262054,
5.577777
],
[
5.262054,
5.262054,
9.085809491964
],
[
5.262054,
8.770086491964,
2.069744508036
],
[
5.262054,
8.770086491964,
5.577777
],
[
5.262054,
8.770086491964,
9.085809491964
],
[
8.770086491964,
1.7540215080360002,
2.280226297554
],
[
8.770086491964,
1.7540215080360002,
5.788258789518
],
[
8.770086491964,
1.7540215080360002,
9.296291281481999
],
[
8.770086491964,
5.262054,
2.280226297554
],
[
8.770086491964,
5.262054,
5.788258789518
],
[
8.770086491964,
5.262054,
9.296291281481999
],
[
8.770086491964,
8.770086491964,
2.280226297554
],
[
8.770086491964,
8.770086491964,
5.788258789518
],
[
8.770086491964,
8.770086491964,
9.296291281481999
],
[
1.7540215080360002,
0,
0.105241210482
],
[
1.7540215080360002,
0,
3.613273702446
],
[
1.7540215080360002,
0,
7.121316718518
],
[
1.7540215080360002,
3.508032491964,
0.105241210482
],
[
1.7540215080360002,
3.508032491964,
3.613273702446
],
[
1.7540215080360002,
3.508032491964,
7.121316718518
],
[
1.7540215080360002,
7.016075508036,
0.105241210482
],
[
1.7540215080360002,
7.016075508036,
3.613273702446
],
[
1.7540215080360002,
7.016075508036,
7.121316718518
],
[
5.262054,
0,
0.315723
],
[
5.262054,
0,
3.8237554919639996
],
[
5.262054,
0,
7.331798508036
],
[
5.262054,
3.508032491964,
0.315723
],
[
5.262054,
3.508032491964,
3.8237554919639996
],
[
5.262054,
3.508032491964,
7.331798508036
],
[
5.262054,
7.016075508036,
0.315723
],
[
5.262054,
7.016075508036,
3.8237554919639996
],
[
5.262054,
7.016075508036,
7.331798508036
],
[
8.770086491964,
0,
0.526204789518
],
[
8.770086491964,
0,
4.034237281482
],
[
8.770086491964,
0,
7.542280297554
],
[
8.770086491964,
3.508032491964,
0.526204789518
],
[
8.770086491964,
3.508032491964,
4.034237281482
],
[
8.770086491964,
3.508032491964,
7.542280297554
],
[
8.770086491964,
7.016075508036,
0.526204789518
],
[
8.770086491964,
7.016075508036,
4.034237281482
],
[
8.770086491964,
7.016075508036,
7.542280297554
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_6_strain_0.0600"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_1070910283254732326099594
|
10709102832547323260995945239159523769932758031911555602979442193149013318179116755034838151051027539451414216378791956674369608663981675112901154481462848
| 2025-04-16T16:28:49
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -557.120707
|
[
[
1.89726215,
6.5120458,
-2.95097725
],
[
2.94621429,
-1.15211965,
0.97909861
],
[
-1.73083552,
2.43987725,
2.8552696
],
[
0.47593886,
-2.71306812,
2.57957527
],
[
-1.2075651,
1.4473824,
-2.19087421
],
[
-0.91445298,
-0.3071225,
2.79707952
],
[
-0.96613484,
0.85708009,
-0.81614248
],
[
3.38158356,
-1.01697719,
-1.13120956
],
[
-0.43266314,
-0.30982426,
-0.06440898
],
[
-2.0740436,
2.50238154,
-0.50578924
],
[
-3.23405989,
1.39245242,
-1.31515051
],
[
0.65401489,
0.18103892,
1.86311481
],
[
-1.26171509,
2.99965238,
-3.26953918
],
[
1.61605698,
-1.78297689,
0.51747792
],
[
-3.94402196,
1.77919768,
-0.64408378
],
[
-3.48341848,
-0.70719743,
-0.74403455
],
[
-1.02301428,
2.49709923,
0.25516704
],
[
-0.503343,
0.97339587,
0.1635757
],
[
1.97650729,
-2.55534603,
0.16213554
],
[
-3.24173697,
-0.56978334,
1.20942306
],
[
-0.55650658,
0.2888479,
0.09343634
],
[
-1.14623436,
-0.17416354,
-1.48456568
],
[
2.24732228,
-0.76407012,
-1.15688708
],
[
0.14639619,
0.14086942,
1.3447106
],
[
0.15533111,
-2.24724892,
-2.02859943
],
[
1.38591995,
-3.40484375,
-0.10246158
],
[
-0.04942584,
1.43989871,
-1.25185503
],
[
-1.57849231,
2.31654977,
0.34936786
],
[
0.0534736,
-0.65796639,
-0.44832812
],
[
0.30712434,
-1.71098315,
-0.56174417
],
[
-1.43563312,
0.31625576,
3.64144897
],
[
0.67514723,
-0.41992053,
0.66527415
],
[
1.60460916,
-1.73902029,
-2.03670091
],
[
-1.27330052,
1.3091637,
-2.50067028
],
[
1.68577292,
-1.92713698,
0.04871476
],
[
-0.15846996,
-1.78204745,
5.28549835
],
[
2.24653654,
-1.43834311,
-2.65552064
],
[
0.01704634,
-0.53787277,
0.23123986
],
[
-0.80238015,
-0.40880137,
-3.21343409
],
[
4.3468334,
-2.48663351,
1.04963296
],
[
-1.94422031,
-3.26258996,
1.9571905
],
[
-0.16838438,
-1.78269747,
1.75575148
],
[
-0.80881907,
0.62730964,
-0.88108704
],
[
0.16822236,
0.29840427,
0.40443434
],
[
0.62614849,
0.3774553,
3.45425944
],
[
-0.51049036,
-2.34614193,
1.61091301
],
[
-1.04492905,
1.76610904,
1.00054543
],
[
2.32571275,
1.59939264,
-4.25583365
],
[
1.13867388,
-1.92486564,
1.17268458
],
[
0.15268727,
0.63438444,
1.9094
],
[
-8.32824748,
1.61670872,
0.6302332
],
[
-0.47069929,
0.86693681,
-1.02895199
],
[
-0.0278254,
-0.26081774,
1.69733103
],
[
-0.59169602,
0.93985124,
0.73108682
],
[
1.08549824,
0.9856972,
1.51363403
],
[
-1.83620109,
0.92237136,
0.30651985
],
[
-1.09088577,
-0.4293805,
1.12719027
],
[
1.38030459,
-1.04711342,
0.36827392
],
[
0.98859382,
-0.30147045,
1.54173665
],
[
-0.00148631,
2.29583002,
0.42749288
],
[
-3.10468739,
2.80737608,
-4.30161965
],
[
2.35375631,
1.75927195,
0.98116821
],
[
-0.67124284,
0.97296486,
-2.37712732
],
[
-1.02345937,
-0.72135627,
0.27602504
],
[
2.390113,
0.49834255,
1.31633298
],
[
-1.6249899,
-0.66887129,
-1.15080253
],
[
-2.52920241,
0.9602647,
-4.56855711
],
[
-3.82593899,
-6.13945241,
2.70102168
],
[
-3.23822699,
0.15824294,
-3.33619779
],
[
-0.28202021,
-2.11003929,
-1.75523966
],
[
5.02358665,
1.01605933,
0.31405435
],
[
1.03965709,
3.88847992,
-0.58825742
],
[
0.61000851,
0.92954329,
1.28786095
],
[
1.78784791,
-1.89147596,
-0.84664751
],
[
-1.44181021,
-1.23919111,
-1.1529991
],
[
-2.59221706,
-1.96948435,
-0.22395027
],
[
-0.92031484,
-0.39079938,
2.85763929
],
[
1.44436529,
-1.83042205,
-1.49606445
],
[
0.83591122,
-0.79001255,
-0.01084955
],
[
0.25494129,
0.42087017,
0.79960235
],
[
0.77261803,
1.40147373,
0.29802227
],
[
-0.33838969,
0.17408232,
3.20733554
],
[
-1.4057511,
0.45403419,
-2.5291979
],
[
0.62059154,
0.69336626,
0.76096367
],
[
-0.64088799,
-0.45945802,
0.14142333
],
[
-0.52117975,
-2.74140843,
-0.27497563
],
[
-0.77223957,
-0.75543646,
0.20289664
],
[
2.56998485,
0.59674321,
-0.03135185
],
[
-0.9884186,
-3.23941253,
-0.49468942
],
[
-3.69040747,
-3.97294159,
2.40336036
],
[
-2.68125659,
-1.5765046,
0.77463677
],
[
-0.88414097,
-2.26071942,
1.63346442
],
[
3.58570744,
4.58722026,
-0.13846701
],
[
-0.17591085,
0.73581437,
1.6709144
],
[
-0.93802899,
-0.60084151,
0.04077578
],
[
-0.59081328,
1.7169919,
-1.99773844
],
[
0.69266267,
0.74022478,
0.4943487
],
[
-1.11784285,
0.32545157,
-2.01624339
],
[
3.35425418,
-1.74373873,
-0.23118604
],
[
4.39142868,
0.27122608,
-1.9174649
],
[
1.93115924,
-1.45031842,
1.23046896
],
[
-0.39641006,
5.38386365,
0.44336062
],
[
1.10206234,
-1.02585982,
0.31405736
],
[
5.74938428,
2.07452184,
0.98513776
],
[
-1.30001711,
1.3077648,
-1.54894262
],
[
2.40681452,
1.8972943,
1.02048049
],
[
4.30782816,
2.85606358,
-3.82664435
],
[
2.6275216,
-1.20490362,
0.19879304
]
] |
[
[
0.16111272932013562,
-0.010044278459115562,
0.005208491568072694
],
[
0,
0.1674056441330891,
-0.004862831237738156
],
[
0,
0,
0.1366482386009861
]
] | true
| null | null | null | null | null | 8.507094
| 2.971437
| null |
CO_8047321555662562571418623
|
8047321555662562571418623437167647857692381693480297857548697178285043896242242991370540036529038009597828336469435229400803327608951607054655663712383305
|
7172252767695792414804527832450629218457193492010642033154012819174350831141927298728291078129284510328526128705599251925238306447760377879485405491270611
|
[
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] |
[
[
0.5094891789449999,
7.972541088609,
1.025322805168
],
[
4.810653102054999,
2.2729793653329997,
1.8257907283469998
],
[
10.53177400445,
7.7719788022689995,
9.025044305747999
],
[
4.141386451834999,
0.9877639767080001,
10.027548382119999
],
[
4.502313202238,
5.3511455111999995,
1.0866936368389999
],
[
2.9366062351149997,
9.19289602868,
6.6907235246439996
],
[
4.036505837411999,
7.0385738769040005,
3.3005755284409997
],
[
6.284070247087,
0.103609758565,
9.816006423097999
],
[
0.496785917101,
10.061654079742,
9.673879832939999
],
[
8.523007165976,
7.541321605945,
7.26420208119
],
[
9.85756405816,
3.1370350867100005,
8.020696004895
],
[
4.255082871917,
9.111508740514,
10.467481425842
],
[
6.821205340809,
8.338878988653,
0.6860847383319999
],
[
8.647587362862,
5.2502620471490005,
0.622525356808
],
[
0.187422924134,
6.658921515280001,
4.9434312846049995
],
[
2.66441623987,
1.371907327357,
5.869798272489
],
[
6.035734368972999,
10.205355161509,
3.8996123716609996
],
[
1.4553212296949998,
8.456405529679,
5.082812702447999
],
[
0.729407092767,
1.727678194401,
8.187669711839
],
[
5.448363177128,
8.806058084616,
5.806857263258
],
[
1.8574190242189998,
3.328076476317,
9.667905615018
],
[
1.9475593597639997,
1.1810138762120002,
10.462577929848
],
[
5.541766966992999,
2.790404703211,
4.511151259236
],
[
2.8547349095339998,
5.268257704348001,
9.182990533941
],
[
10.22560779522,
0.049739024331000005,
4.022070029539999
],
[
7.399451216151999,
9.253413426671,
5.480166283621
],
[
5.547751956349999,
1.163176724508,
8.102355877641001
],
[
6.469137521166999,
0.9427695501940001,
5.738776007619999
],
[
10.228576403227999,
3.110522400913,
5.791003467701999
],
[
9.722147060173999,
9.102188617408,
5.820232892043999
],
[
5.063622127571,
7.46645417714,
1.228842363741
],
[
9.284044975152,
0.23460926666600002,
7.640214246808999
],
[
5.951267448428999,
3.32100713124,
8.345113860924998
],
[
0.45953924082500003,
5.872343279859,
10.136810142151
],
[
8.163931315409,
9.770606289823,
3.3472661546320004
],
[
8.084700603374998,
7.5163305729,
2.115020037146
],
[
4.067131182838,
5.544564483232,
4.925125675414
],
[
1.71017342304,
0.957669066724,
3.761813520454
],
[
4.724738809361,
9.54012873306,
8.519972275084
],
[
6.959927973128,
5.740699182745,
7.460716933324999
],
[
3.3619283083679994,
3.513760380193,
4.374426042822
],
[
9.121022523872998,
5.877859271085,
8.533637229727999
],
[
9.186341210183,
1.131824337597,
1.773373238722
],
[
7.746681016057,
3.290024590484,
6.891701363578
],
[
4.331126330011,
2.552815533239,
6.228535165878
],
[
1.5281396306069999,
4.950401351708,
1.030356181973
],
[
8.100993148798999,
2.533731471641,
4.81334150324
],
[
8.813232688579,
7.248118141294,
0.17144658579899996
],
[
1.861853891182,
5.607226988922001,
5.355947215465999
],
[
0.45786958647599996,
0.7097770395770001,
5.877130389487
],
[
5.478141322957,
0.018502874783,
1.1434811515119998
],
[
10.186924029479998,
8.279090715939,
3.482511931062
],
[
0.7320630953929999,
4.934043584624,
7.664258170988999
],
[
2.984394164926,
1.103134843002,
1.8518229536439998
],
[
4.947283950709999,
3.1502544449930006,
10.281512910195
],
[
5.3582367596689995,
5.202456789857,
8.935936598683
],
[
9.165078104798999,
5.322498284737001,
6.0065054257499995
],
[
9.741111197269,
1.285088584229,
10.055326321715999
],
[
7.324268919618999,
7.015432074634,
5.194543754077
],
[
6.887548689276999,
3.230923174915,
2.643559288594
],
[
3.738318944184,
2.410245124003,
8.659830180707
],
[
9.779470495149999,
2.1213213077170003,
3.545840751408
],
[
8.579157406932,
9.176696767091,
9.474870026078
],
[
1.77599469831,
7.088027591344001,
7.9877013190829995
],
[
4.360077140465,
0.218156396285,
6.36867325616
],
[
4.538383825513999,
7.033068452711,
9.853039557012
],
[
0.015133451479999999,
6.851104144451,
7.128209659762
],
[
10.209868050975999,
6.515981259889,
1.8751120289219998
],
[
8.037721977243,
1.671112866752,
8.955815814075
],
[
6.239377364955,
8.139204333084999,
3.6574487999199996
],
[
8.724241771421,
9.31040143564,
1.0775812448159998
],
[
4.137821935492,
0.8973207412610001,
3.814295650528
],
[
0.410317392752,
2.355222583172,
1.0065435527870001
],
[
1.767954075312,
3.373430181953,
6.746808034571
],
[
2.541387014535,
9.780571001942,
0.968400771323
],
[
3.273375045291,
3.6489444333620003,
1.202439144123
],
[
7.816252058128,
2.454056042821,
0.38789887495200004
],
[
10.293455000061998,
4.693252603653001,
4.113021168092001
],
[
9.009703339787999,
3.933187054029,
2.31090387943
],
[
0.737311378917,
9.268534850894,
7.362766083039
],
[
6.218214527028,
7.671940700857999,
8.403219080604
],
[
7.374941563571999,
1.318512109608,
3.1136472977409997
],
[
7.931904512961999,
4.053788601658001,
9.476967834247
],
[
2.4746254092319995,
0.21327442703900001,
8.202660239415
],
[
4.8362179010899995,
4.290891688112,
2.992218172695
],
[
6.55917855677,
4.519298106407,
0.922255715001
],
[
1.4237645669729997,
3.01572554787,
2.8796890115609997
],
[
2.3988515308090004,
6.946630122771001,
0.6709035461439998
],
[
3.4666885777859995,
9.738862922691,
4.636744887866
],
[
7.123273999893999,
4.790744050111001,
4.697412308055999
],
[
4.536510666273999,
9.366015730319,
2.501830683456
],
[
3.4617456313519996,
5.021739391491001,
6.916496844267
],
[
8.486999701374,
0.335883710938,
5.503350520102
],
[
10.163596806685998,
3.748950833674,
10.021104986461001
],
[
2.120971230403,
8.984989654405,
2.93651367029
],
[
6.821584935903,
6.2417244854069995,
10.346546905165
],
[
2.263238727737,
8.593935464173999,
9.432450295021
],
[
3.485208927451,
7.4405226781580005,
5.651760633219
],
[
2.3457960939749998,
4.904445325191,
3.12832742956
],
[
7.261869571502999,
0.11676571465000002,
1.4991546749370002
],
[
6.763413344761999,
10.03424319614,
7.480165278689
],
[
1.446217033355,
6.592264671116,
3.0084222052599996
],
[
5.540569282155,
4.403303785166,
6.264926336569
],
[
3.6754041791259997,
6.966982228329001,
7.8054606994930005
],
[
5.441711780163,
6.623247211872,
6.451343773675999
],
[
6.08833237288,
5.946175139430001,
2.6496624347460003
],
[
8.35892356798,
5.807282057678,
3.643152457421
],
[
0.23400903796899997,
10.388312770871002,
1.5749249439159998
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_3_of_40_of_AIMD_NVT_simulation_at_3000_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_5059853613543937766102552
|
5059853613543937766102552536543724256548444998829421053038777449499904255154122557861641172426186960381639036571777311495417383352244833940746346242868642
| 2025-04-17T17:35:57
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -618.776129
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.07621308048361705,
0,
0
],
[
0,
0.07621308048361705,
0
],
[
0,
0,
0.12223549091748176
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1049517853171862334807126
|
10495178531718623348071266191048979784617803793064353781268557493863080785724561204167932730815710589981967917542204303389621145201468672231643343913481808
|
1391484809639146608617393595024395373661254009657697347674647487541639785825256624000476261063844745003942676663827045401275210520496233805897151848280494
|
[
[
10.524108,
0,
0
],
[
0,
10.524108,
0
],
[
0,
0,
9.892662
]
] |
[
[
0,
1.7540215080360002,
0
],
[
0,
1.7540215080360002,
3.297550702446
],
[
0,
1.7540215080360002,
6.595111297554
],
[
0,
5.262054,
0
],
[
0,
5.262054,
3.297550702446
],
[
0,
5.262054,
6.595111297554
],
[
0,
8.770086491964,
0
],
[
0,
8.770086491964,
3.297550702446
],
[
0,
8.770086491964,
6.595111297554
],
[
3.508032491964,
1.7540215080360002,
0
],
[
3.508032491964,
1.7540215080360002,
3.297550702446
],
[
3.508032491964,
1.7540215080360002,
6.595111297554
],
[
3.508032491964,
5.262054,
0
],
[
3.508032491964,
5.262054,
3.297550702446
],
[
3.508032491964,
5.262054,
6.595111297554
],
[
3.508032491964,
8.770086491964,
0
],
[
3.508032491964,
8.770086491964,
3.297550702446
],
[
3.508032491964,
8.770086491964,
6.595111297554
],
[
7.016075508036,
1.7540215080360002,
0
],
[
7.016075508036,
1.7540215080360002,
3.297550702446
],
[
7.016075508036,
1.7540215080360002,
6.595111297554
],
[
7.016075508036,
5.262054,
0
],
[
7.016075508036,
5.262054,
3.297550702446
],
[
7.016075508036,
5.262054,
6.595111297554
],
[
7.016075508036,
8.770086491964,
0
],
[
7.016075508036,
8.770086491964,
3.297550702446
],
[
7.016075508036,
8.770086491964,
6.595111297554
],
[
0,
0,
1.648780297554
],
[
0,
0,
4.946331
],
[
0,
0,
8.243881702446
],
[
0,
3.508032491964,
1.648780297554
],
[
0,
3.508032491964,
4.946331
],
[
0,
3.508032491964,
8.243881702446
],
[
0,
7.016075508036,
1.648780297554
],
[
0,
7.016075508036,
4.946331
],
[
0,
7.016075508036,
8.243881702446
],
[
3.508032491964,
0,
1.648780297554
],
[
3.508032491964,
0,
4.946331
],
[
3.508032491964,
0,
8.243881702446
],
[
3.508032491964,
3.508032491964,
1.648780297554
],
[
3.508032491964,
3.508032491964,
4.946331
],
[
3.508032491964,
3.508032491964,
8.243881702446
],
[
3.508032491964,
7.016075508036,
1.648780297554
],
[
3.508032491964,
7.016075508036,
4.946331
],
[
3.508032491964,
7.016075508036,
8.243881702446
],
[
7.016075508036,
0,
1.648780297554
],
[
7.016075508036,
0,
4.946331
],
[
7.016075508036,
0,
8.243881702446
],
[
7.016075508036,
3.508032491964,
1.648780297554
],
[
7.016075508036,
3.508032491964,
4.946331
],
[
7.016075508036,
3.508032491964,
8.243881702446
],
[
7.016075508036,
7.016075508036,
1.648780297554
],
[
7.016075508036,
7.016075508036,
4.946331
],
[
7.016075508036,
7.016075508036,
8.243881702446
],
[
1.7540215080360002,
1.7540215080360002,
1.648780297554
],
[
1.7540215080360002,
1.7540215080360002,
4.946331
],
[
1.7540215080360002,
1.7540215080360002,
8.243881702446
],
[
1.7540215080360002,
5.262054,
1.648780297554
],
[
1.7540215080360002,
5.262054,
4.946331
],
[
1.7540215080360002,
5.262054,
8.243881702446
],
[
1.7540215080360002,
8.770086491964,
1.648780297554
],
[
1.7540215080360002,
8.770086491964,
4.946331
],
[
1.7540215080360002,
8.770086491964,
8.243881702446
],
[
5.262054,
1.7540215080360002,
1.648780297554
],
[
5.262054,
1.7540215080360002,
4.946331
],
[
5.262054,
1.7540215080360002,
8.243881702446
],
[
5.262054,
5.262054,
1.648780297554
],
[
5.262054,
5.262054,
4.946331
],
[
5.262054,
5.262054,
8.243881702446
],
[
5.262054,
8.770086491964,
1.648780297554
],
[
5.262054,
8.770086491964,
4.946331
],
[
5.262054,
8.770086491964,
8.243881702446
],
[
8.770086491964,
1.7540215080360002,
1.648780297554
],
[
8.770086491964,
1.7540215080360002,
4.946331
],
[
8.770086491964,
1.7540215080360002,
8.243881702446
],
[
8.770086491964,
5.262054,
1.648780297554
],
[
8.770086491964,
5.262054,
4.946331
],
[
8.770086491964,
5.262054,
8.243881702446
],
[
8.770086491964,
8.770086491964,
1.648780297554
],
[
8.770086491964,
8.770086491964,
4.946331
],
[
8.770086491964,
8.770086491964,
8.243881702446
],
[
1.7540215080360002,
0,
0
],
[
1.7540215080360002,
0,
3.297550702446
],
[
1.7540215080360002,
0,
6.595111297554
],
[
1.7540215080360002,
3.508032491964,
0
],
[
1.7540215080360002,
3.508032491964,
3.297550702446
],
[
1.7540215080360002,
3.508032491964,
6.595111297554
],
[
1.7540215080360002,
7.016075508036,
0
],
[
1.7540215080360002,
7.016075508036,
3.297550702446
],
[
1.7540215080360002,
7.016075508036,
6.595111297554
],
[
5.262054,
0,
0
],
[
5.262054,
0,
3.297550702446
],
[
5.262054,
0,
6.595111297554
],
[
5.262054,
3.508032491964,
0
],
[
5.262054,
3.508032491964,
3.297550702446
],
[
5.262054,
3.508032491964,
6.595111297554
],
[
5.262054,
7.016075508036,
0
],
[
5.262054,
7.016075508036,
3.297550702446
],
[
5.262054,
7.016075508036,
6.595111297554
],
[
8.770086491964,
0,
0
],
[
8.770086491964,
0,
3.297550702446
],
[
8.770086491964,
0,
6.595111297554
],
[
8.770086491964,
3.508032491964,
0
],
[
8.770086491964,
3.508032491964,
3.297550702446
],
[
8.770086491964,
3.508032491964,
6.595111297554
],
[
8.770086491964,
7.016075508036,
0
],
[
8.770086491964,
7.016075508036,
3.297550702446
],
[
8.770086491964,
7.016075508036,
6.595111297554
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_3_strain_-0.0600"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Ni train. ColabFit, 2023. https://doi.org/10.60732/9a25df21
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Ni train. ColabFit, 2023. https://doi.org/10.60732/9a25df21This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_lfyd4jv627cr_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
mlearn Ni train
Description
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations
Dataset authors
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong
Publication
https://doi.org/10.1021/acs.jpca.9b08723
Original data link
https://github.com/materialsvirtuallab/mlearn/tree/master/data
License
BSD-3-Clause
Number of unique molecular configurations
263
Number of atoms
27420
Elements included
Ni
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 14
Size of downloaded dataset files:
1.12 MB
Size of the auto-converted Parquet files:
1.12 MB
Number of rows:
532