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_1314865429654273038764646
|
13148654296542730387646461250128897669652014417111244233587572202680818152658441872130212325871945158395914544458578917142173565652334173026473481308196648
| 2025-04-16T21:09:01
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -550.722137
|
[
[
-0.38155709,
1.02897424,
-4.0950127
],
[
0.12237465,
0.63705024,
1.49702587
],
[
-0.69844159,
-2.00200095,
1.16993285
],
[
1.72727633,
-0.14040516,
-0.31172772
],
[
-0.44667377,
0.09171592,
-1.71422165
],
[
1.79021396,
-0.90108931,
-0.33090407
],
[
-2.88797267,
-2.45828183,
-2.45176595
],
[
3.43382654,
3.49440816,
2.24471174
],
[
2.46405682,
-2.25975194,
-1.50071765
],
[
1.00195825,
-0.44503257,
-0.31405845
],
[
-2.17515209,
-3.08780993,
3.72550888
],
[
1.87449003,
1.09840014,
0.05627848
],
[
-0.04681926,
-2.4773455,
-0.26642767
],
[
-1.3314706,
2.70943047,
-0.1777862
],
[
0.99998669,
-1.5036585,
1.76880224
],
[
2.35787966,
3.78421801,
-3.37920187
],
[
-1.62534575,
0.76823939,
1.23427912
],
[
-5.39266683,
2.88900528,
-2.83640907
],
[
1.30972694,
-0.18947551,
-0.24814502
],
[
-1.06330084,
-1.31642724,
-0.36966277
],
[
-2.81020798,
0.40196559,
-2.99198958
],
[
2.21962455,
-1.29241245,
0.14449639
],
[
1.10343997,
1.84434918,
-0.61807506
],
[
-0.02506692,
0.08219028,
-2.20168426
],
[
-0.73213381,
1.71062024,
1.27486785
],
[
-1.50222492,
-1.933886,
0.02680375
],
[
0.73294386,
0.11238897,
0.57041763
],
[
-0.66806742,
1.97028648,
1.90885246
],
[
1.22438053,
-1.29813761,
2.34075633
],
[
-0.10717742,
1.01828596,
0.01676243
],
[
-2.51810184,
-1.62732962,
4.78271823
],
[
0.82001941,
-1.18602568,
-1.21489644
],
[
0.6355669,
0.45738317,
1.88152917
],
[
-2.95480844,
-4.12320709,
-0.9155184
],
[
-0.6052217,
0.17369287,
-1.70521777
],
[
-0.64194194,
0.20666029,
1.01989649
],
[
-1.10961423,
-0.04271429,
-1.96019381
],
[
-0.08972469,
1.65251094,
1.38275245
],
[
0.94325995,
-0.44142639,
-1.72315973
],
[
-1.26906124,
1.37983224,
-0.1787569
],
[
1.79190393,
-0.86873749,
2.29790185
],
[
-1.38500751,
-0.41188705,
-2.29982033
],
[
-0.49380709,
-2.35184425,
-0.48819817
],
[
0.11697757,
-3.12734693,
0.26594576
],
[
2.51746029,
1.33954794,
0.74778874
],
[
1.08294731,
0.11661891,
1.92944558
],
[
0.52455698,
0.46451456,
-1.22230084
],
[
2.29768931,
0.19407861,
-1.26610744
],
[
-3.81875903,
-1.0956859,
-1.44300293
],
[
-0.32938029,
3.07304216,
0.1632464
],
[
1.75600213,
-1.67014754,
5.00024818
],
[
2.47872909,
2.88480904,
0.80451494
],
[
-0.21758472,
2.66784744,
-0.03052137
]
] |
[
[
0.08814716066040351,
0.0024290830046294985,
0.004773175379491844
],
[
0,
0.09192820447377234,
-0.0012268747243474945
],
[
0,
0,
0.0885309760225906
]
] | true
| null | null | null | null | null | 6.743324
| 2.855118
| null |
CO_1339680416041835354857931
|
13396804160418353548579311099665482985784509009296681482052087454431356099073886850609139025119623340795088425590631835551956149370214145674213350273355470
|
899629064324127036918624861619655559266486105832993496060843237666956298488148262983556076527663227354243467531218518892454589952233803819420097733941312
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
1.606766273146,
1.606218166128,
1.923080723258
],
[
9.295734373222999,
9.172315792963,
6.0574614101529995
],
[
9.38822270745,
3.319903108268,
0.14409544500799998
],
[
9.192832005654,
3.1936022411029996,
3.1863539982959996
],
[
9.446284250874,
3.046993063909,
6.527434827725
],
[
9.268073869056,
6.261943128351,
0.088783886795
],
[
0.0016537711749999998,
6.503488221111,
3.2739755202079994
],
[
1.298342674069,
7.574791738155,
4.704015080533
],
[
1.329546973611,
1.79316045975,
8.148631435637999
],
[
3.078641519138,
9.397379874699,
3.1854278864379997
],
[
3.3320654139949997,
0.145853167514,
5.906353975362999
],
[
2.9667142860139997,
3.1166877062839995,
0.145701965578
],
[
3.19196737017,
3.2300702580419998,
3.3041119560769996
],
[
3.2171424925139998,
2.8019136258949997,
6.480193672845999
],
[
3.006641047239,
6.510320658594,
9.298559959401999
],
[
3.0469647135459996,
6.087163140456,
3.510304146176
],
[
3.3443978219,
6.3079179670159995,
6.2191246301
],
[
6.570149374644999,
9.179535685407,
0.183133894859
],
[
6.270240334588999,
0.00869411132,
3.248223940483
],
[
6.676425435411,
0.039151851302999995,
6.394414924528999
],
[
6.357049146095,
3.052937190018,
0.406204001064
],
[
6.059115181327999,
3.2308546180849995,
3.2391896248069996
],
[
6.223036980194,
2.925785811963,
6.599132895752
],
[
6.08909096514,
6.203635881781,
0.31733506318
],
[
6.380967402345999,
6.17603207834,
3.3152063981309996
],
[
6.467549410947999,
6.430920741952,
6.32647800466
],
[
2.9681507044059994,
0.019505049743999997,
0.015394247109
],
[
1.58988835704,
1.5111215985049997,
4.760375602177
],
[
9.379452995162,
0.045294429953,
9.259805013181
],
[
1.467187985976,
4.712945444878,
1.645313316705
],
[
1.644028100249,
4.614919339745,
4.524802985888999
],
[
1.4681518983179997,
4.836638078647,
8.043234236125
],
[
1.469541066105,
7.844658843551999,
1.4302947135919997
],
[
0.17070698574399998,
0.3215781675089999,
3.2662075207459997
],
[
1.5696272976159997,
7.926941047099,
7.848901947880999
],
[
4.675059909789,
1.450083266966,
1.5622373029939998
],
[
4.928644456702999,
1.5848041919419997,
4.882197111987999
],
[
4.715298525006999,
1.3427487926479997,
7.966716606387999
],
[
4.488164866772,
4.798232786903,
1.806504030602
],
[
4.9438024507869995,
4.575162680698,
4.9663693397349995
],
[
4.448559409661,
4.851058963293,
7.782108492652999
],
[
4.795926957379,
7.821921852426,
2.0209839768179996
],
[
4.998613152586999,
8.06841880859,
4.8867615204309995
],
[
4.697210993413,
8.218704082853,
7.882733381061
],
[
7.705156157349999,
1.406055153227,
1.6317429429489998
],
[
7.793476988215999,
1.632754105896,
4.596586105005
],
[
7.799591216503,
1.5024369373059998,
8.092658368955
],
[
7.626379948694,
4.733934163619,
1.8196396987919998
],
[
8.11453539907,
4.664702577173,
4.955662352642
],
[
7.701489510401999,
4.397935111464,
8.04167496616
],
[
7.872461099533999,
7.8602042925969995,
1.381739991894
],
[
9.327203276153,
5.990119847906999,
6.400727605356999
],
[
7.864513547772999,
7.47778624609,
7.92364295487
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_11_of_12_of_Vacancy_AIMD_NVT_simulation_at_6000_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_7664498747451095205071908
|
7664498747451095205071908339389292654878636753418888222621351521739372132032923539627462415999881920307844740468140783542966092136742426124243465753417952
| 2025-04-17T17:45:49
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -523.363072
|
[
[
-0.08619141,
3.04928864,
3.27543351
],
[
-1.3103523,
-0.23669648,
-1.3793131
],
[
-3.21126929,
4.77731426,
3.27159189
],
[
0.58800652,
-2.59925657,
0.26174573
],
[
4.1317585,
-1.2806753,
-1.28257674
],
[
0.61487493,
1.34254537,
-2.12185853
],
[
-2.5989606,
-1.21593496,
3.12753073
],
[
-1.73561794,
-1.57097899,
-0.20966877
],
[
2.69772691,
9.37667697,
8.099323
],
[
-3.94714077,
-0.4157382,
-4.46100162
],
[
-0.62382231,
-9.21140606,
-1.95345116
],
[
-3.49464178,
-1.03441624,
1.56391898
],
[
-3.05363753,
4.90303539,
0.31901735
],
[
1.36686346,
-0.8800272,
0.51668448
],
[
3.67745556,
1.1088615,
0.40698046
],
[
-3.04517262,
0.75084324,
-0.46884532
],
[
1.77898565,
0.41172683,
-2.80409697
],
[
0.34276947,
-1.50590692,
-0.45135714
],
[
-1.49945359,
0.94530847,
-0.15698761
],
[
-0.71317559,
0.99562593,
-0.72735424
],
[
-1.9621154,
-1.7625646,
-2.50329341
],
[
1.44376936,
0.21431087,
-4.41594278
],
[
2.25624577,
-2.219416,
3.01009775
],
[
-2.07420119,
0.49505598,
-0.57753012
],
[
0.90756873,
2.49307452,
-1.25184935
],
[
-3.53423005,
0.87430296,
-0.24762251
],
[
-2.34696227,
-1.70405834,
-0.19607121
],
[
0.99425638,
0.77120485,
-3.1469173
],
[
-0.06811622,
4.47438349,
-0.01226998
],
[
0.08417111,
1.17048676,
1.79729206
],
[
1.65807344,
-0.3052883,
-0.27365399
],
[
-1.59247879,
-1.84023098,
0.69715581
],
[
1.83249471,
1.25588758,
-0.09898362
],
[
4.00691192,
-1.43937107,
-1.58303137
],
[
0.07867414,
1.65902123,
3.44383904
],
[
3.62560159,
-3.39629342,
-2.03368834
],
[
-1.98660496,
0.60877361,
-4.56876979
],
[
0.25266698,
2.10194385,
0.46602549
],
[
-1.93195894,
0.67270159,
0.68118681
],
[
1.37240264,
-1.67134801,
-2.53707206
],
[
1.7237646,
1.28496196,
0.03895349
],
[
-1.05378225,
0.25863465,
-0.45656922
],
[
0.72585212,
-7.72624584,
2.05521085
],
[
-2.32370486,
1.04544613,
-1.75780762
],
[
-1.09985795,
0.85897192,
3.88095993
],
[
0.83177383,
-1.81654456,
0.389359
],
[
3.24890662,
-3.4976509,
1.18231681
],
[
3.88610363,
-1.79591671,
4.36941639
],
[
2.9975145,
-1.28647159,
2.49982465
],
[
-2.21242703,
0.54472183,
-1.9497416
],
[
0.01679793,
1.68511244,
0.95784073
],
[
-0.11673226,
0.35089889,
-1.66883559
],
[
1.4321141,
-1.0854624,
-1.44142563
],
[
-0.95149718,
1.01677791,
0.42588174
]
] |
[
[
0.2430448771656424,
0.011991611755267475,
0.030472745243044306
],
[
0,
0.2326048608885056,
0.0002562701231996407
],
[
0,
0,
0.22030017503548385
]
] | true
| null | null | null | null | null | 12.680648
| 3.657815
| null |
CO_4461948472000040494568076
|
4461948472000040494568076216431959109375659957709295573452692770250544875789809993858485751110549815425148525673176651925137648156927583915286323245724788
|
264017910678715770099263664583239414000063939704322569617772391517766408192516568245070363414086793081025675899587097667360934183055384113699611186908684
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.539091602566,
0.26522709598599997,
9.449610693466
],
[
7.126799302028999,
4.284580910069,
7.424355261955999
],
[
5.778200884482,
6.942625893859999,
1.8924150806129998
],
[
6.441863982069999,
1.581808503585,
0.9639690427259999
],
[
0.893064784863,
8.360304695917,
7.733941225915999
],
[
8.964205228301,
5.3931557043369995,
8.457385788949999
],
[
3.0253050362139997,
8.469869398791,
0.46092020165399994
],
[
8.258290639722,
3.671712212856,
3.1458224293269996
],
[
5.475825362845,
8.815006717952999,
5.652731627964999
],
[
8.293719143351,
8.431983863702,
7.011262122682999
],
[
4.836307324412,
7.209185456906999,
4.685133738775
],
[
1.8400236097889997,
2.229425295715,
1.0981040601999998
],
[
6.083997349920999,
4.361807298881,
5.148558222494
],
[
1.555471016358,
0.241516742397,
2.6377933744879996
],
[
1.6569558657769998,
5.983986719377999,
8.246714241497
],
[
2.95382432097,
7.003673675519999,
3.2130127896369998
],
[
3.353573889391,
7.625642839255999,
7.4348732466289995
],
[
1.1721079577509999,
4.324271418269,
6.37061006973
],
[
9.214945288794,
0.537466181754,
4.355390666722
],
[
9.320616541816,
7.671504276468999,
3.995218205049
],
[
4.446244130016,
6.526007859453999,
0.043716259746
],
[
5.006418952533,
2.3577295885319995,
3.2817151693069997
],
[
7.129898941716999,
3.7963120582409995,
0.394419700177
],
[
2.5480739257139997,
3.353895193505,
3.13224260545
],
[
7.2653947766149996,
5.7817163294939995,
3.3945968646519997
],
[
4.823237807069,
3.9263079227169997,
0.6742566832289999
],
[
5.247019033192999,
2.7494654543449997,
7.860638998162999
],
[
2.420015336043,
3.611335389787,
8.814798815290999
],
[
8.685615661220998,
2.729506798793,
5.465297928051
],
[
4.045190444897,
1.454865028192,
1.003744602015
],
[
9.025791666858,
2.613941269084,
8.561318219708
],
[
2.7119390238539998,
9.262044691858,
5.272959615337999
],
[
6.637018430841,
9.367385190644999,
3.6436642537279997
],
[
4.983039353179,
9.383138542351999,
8.733726227232
],
[
8.194596824182,
5.818619051999,
5.616273061147
],
[
0.47311085774399997,
5.33412079845,
3.9762234618389996
],
[
2.9479746960709994,
1.0943240118,
8.271379057307
],
[
7.9794270191329995,
8.080968569278,
2.086945821398
],
[
3.293234866806,
4.7993762515439995,
4.870592363399999
],
[
6.034488166001999,
7.204450946285999,
7.744449760467999
],
[
7.163541372476999,
6.140745326526,
0.250154152991
],
[
4.850189552160999,
4.878700567218,
2.8984277116679995
],
[
6.342524310118,
2.246435513515,
5.173695544354
],
[
4.363064164973999,
9.221503672768,
3.10805029569
],
[
3.5251313860249995,
1.9596054409229997,
5.004954183778
],
[
7.167661625232999,
1.3407170166329998,
7.438152438616
],
[
2.3079180007409996,
5.726055116804,
1.261827406525
],
[
0.758513962065,
1.4513590333009998,
6.342401458544999
],
[
1.356413667614,
7.102654242873999,
5.5784820272680005
],
[
7.75259576477,
8.801426894075998,
9.359220286101
],
[
4.1274631983229995,
4.768833460471999,
7.127300158442
],
[
0.6142106143949999,
7.24455725981,
1.4057054987499997
],
[
8.585463278863,
1.5732372438379998,
2.068168430971
],
[
0.281717557131,
4.2223140628,
1.1909136985409998
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_18_of_40_of_AIMD_NVT_simulation_at_6000_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_7733240181214057495142562
|
7733240181214057495142562664542444538735799607783633331665004099623633639560003022306568329075635045910258399477616888550527575788247216354148750269037207
| 2025-04-16T20:04:36
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -576.139809
|
[
[
-0.22506205,
-0.04753859,
-0.04074526
],
[
-0.14608108,
0.00164397,
-0.19172952
],
[
0.01853194,
0.01633885,
0.25054724
],
[
0.2254703,
0.01667328,
0.03374988
],
[
-0.11388555,
0.05206163,
0.00358517
],
[
0.0720488,
-0.07941201,
-0.08170734
],
[
0.0260018,
0.06137039,
0.08351778
],
[
-0.00215979,
-0.01604501,
-0.07118025
],
[
-0.07974147,
0.02827086,
-0.0041466
],
[
0.04119564,
0.02560054,
-0.13043276
],
[
0.12847065,
0.03188102,
-0.05385297
],
[
-0.1007258,
-0.04231757,
0.15693906
],
[
0.05222869,
-0.07684935,
-0.02675799
],
[
0.00567354,
0.02931448,
0.02970903
],
[
0.12740481,
0.05438783,
-0.02891445
],
[
0.08070093,
0.02846064,
0.04142355
],
[
0.1540466,
-0.09643634,
-0.18780774
],
[
0.15183946,
-0.03739415,
-0.00843831
],
[
0.26055306,
-0.03051749,
-0.00902442
],
[
-0.0245659,
0.0150229,
0.11137869
],
[
0.07103199,
0.02348143,
-0.09875102
],
[
-0.20008235,
-0.02125953,
0.09414566
],
[
0.07693558,
0.024075,
0.13202788
],
[
-0.10206493,
-0.00889017,
-0.18120128
],
[
-0.14443168,
-0.01214726,
0.02850396
],
[
-0.02369853,
0.06898119,
-0.1719409
],
[
-0.01362369,
0.00583642,
0.09017325
],
[
-0.08226437,
-0.06812039,
0.06846521
],
[
0.00310898,
-0.05893782,
0.18002632
],
[
-0.01643183,
0.08695975,
-0.18945987
],
[
-0.09893862,
-0.02854322,
0.00586001
],
[
-0.1058273,
-0.10277692,
-0.03490158
],
[
-0.03421938,
0.04575102,
0.10735508
],
[
-0.07664743,
0.02766996,
-0.10354925
],
[
-0.07364953,
0.07363366,
0.29632818
],
[
-0.14068516,
-0.01258713,
-0.12510003
],
[
0.05720454,
-0.00385608,
0.06329235
],
[
0.04996397,
0.07760803,
0.03529287
],
[
-0.00844878,
0.02910945,
-0.06273621
],
[
0.16861042,
0.00535738,
0.15999106
],
[
0.05626176,
-0.0631894,
-0.01176571
],
[
-0.12926358,
0.04530316,
-0.14296246
],
[
0.14454351,
-0.00773524,
-0.07638728
],
[
-0.06611536,
0.05454453,
0.07153324
],
[
-0.04348898,
-0.07990272,
0.06721537
],
[
-0.05273764,
-0.01448254,
-0.11973713
],
[
-0.11596057,
0.01447883,
0.0530621
],
[
0.03787012,
-0.03954658,
-0.00369975
],
[
-0.11597466,
-0.02303562,
-0.02182527
],
[
-0.04466643,
0.04115828,
0.06189644
],
[
0.05655474,
-0.0149993,
-0.01569357
],
[
-0.01659292,
0.04685252,
0.11324531
],
[
0.27424387,
-0.02503245,
0.10212142
],
[
0.05753963,
-0.0202741,
-0.24693721
]
] |
[
[
-0.07739208548561041,
-0.00005153614085241807,
-0.000023861289388251698
],
[
0,
-0.20833072687912238,
0.00005001321262570255
],
[
0,
0,
-0.07738807219524246
]
] | true
| null | null | null | null | null | 0.314096
| 0.151986
| null |
CO_1246304446473025498385752
|
12463044464730254983857521259927605379923897584424330889234115275211120241465313601363379566184217096478807243721573825974729087455492083032778656582860799
|
8925920867053814475811021295818042232558141766120176646196096866885853228768097364255132176306078327468208370896180796369854161738878029539515556334565440
|
[
[
9.502866,
0,
0
],
[
0,
10.453153,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.013940704421999999,
0.011017623262,
0.0016630015499999999
],
[
0.009578888927999999,
0.001902473846,
3.1764850063559997
],
[
9.498532693103998,
10.452609436044,
6.3117655857359996
],
[
9.484848566063999,
3.483419158873,
9.500670837953999
],
[
0.012239691407999999,
3.4829905796,
3.169547914176
],
[
9.493572197051998,
3.502422991027,
6.340445235323999
],
[
0.0007887378779999999,
6.962803400688,
9.494722043838
],
[
9.493467665526,
6.969273902395,
3.1701846061979997
],
[
9.502571411154,
6.973068396934,
6.334696001394
],
[
3.158838184194,
10.451302791919,
0.010719232848
],
[
3.1578498861299997,
10.448929926188,
3.1694148740519994
],
[
3.1742803414439997,
0.011613452983,
6.321296960333999
],
[
3.1615274952719994,
3.50525579549,
9.501972730595998
],
[
3.1682650272659996,
3.490924522727,
3.1654141674659995
],
[
3.1533075161819997,
3.472276097775,
6.337442329667999
],
[
3.163865200308,
6.965531673621,
0.00028508597999999996
],
[
3.14953487838,
6.9842741769500005,
3.1868051188319995
],
[
3.1541722769879996,
6.98301979859,
6.343239077928
],
[
6.310026561257999,
0.010390434082000001,
0.0032879916359999997
],
[
6.337128735089999,
10.452745327033,
3.155227095114
],
[
6.330201145775999,
10.45148049552,
6.343201066463999
],
[
6.34900731759,
3.490579568678,
9.494256403404
],
[
6.326808622613999,
3.483534143556,
3.154324322844
],
[
6.338383113401999,
3.4802518535140003,
6.345244182653999
],
[
6.347258790246,
6.977500533806,
0.0017865388079999996
],
[
6.3260293876019995,
6.950426867536,
3.180780301788
],
[
6.330628774746,
6.970099701482,
6.331835638727999
],
[
1.5944573775419997,
1.763206488581,
1.5741212443019998
],
[
1.5858382780799998,
1.756035625623,
4.732104170556
],
[
1.5843843395819996,
1.7201813108330002,
7.927015234085999
],
[
1.5913594432259999,
5.237531404344001,
1.5770291212979997
],
[
1.5947614692539998,
5.248538574453001,
4.752003171959999
],
[
1.5890882582519998,
5.218025820846,
7.903951778304
],
[
1.5845078768399998,
8.705856210284999,
1.5883660404359998
],
[
1.57771332765,
8.702364857183,
4.726877594256
],
[
1.599227816274,
8.71531631375,
7.922225789622
],
[
4.749256843686,
1.746387365404,
1.5752805939539998
],
[
4.748990763437999,
1.727331267485,
4.744191816108
],
[
4.75129045701,
1.738840188938,
7.921674623394
],
[
4.739887017809999,
5.227496377464,
1.570861761264
],
[
4.75010259876,
5.232942470177,
4.754958563285999
],
[
4.768120032695999,
5.221088594675,
7.929875596751999
],
[
4.734821990232,
8.707319651705,
1.5866460216899998
],
[
4.748183019828,
8.700420570725,
4.7426238432179995
],
[
4.758161029128,
8.730849699108001,
7.909748526564
],
[
7.927414354457999,
1.743157341127,
1.59510357243
],
[
7.928478675449999,
1.737648529496,
4.747897933848
],
[
7.916856670332,
1.74766265007,
7.920876382649999
],
[
7.929828082421999,
5.229022537802,
1.584517379706
],
[
7.924107357089999,
5.21392818487,
4.744885525326
],
[
7.92068632533,
5.235472133203,
7.916875676063999
],
[
7.918586191944,
8.700201054512,
1.576439943606
],
[
7.887711380309999,
8.715347673209,
4.744429387757999
],
[
7.921418046012,
8.721933159599,
7.93912188537
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_2_strain_0.1000"
] | 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_1327034025202433097931366
|
13270340252024330979313666032729079814425506053960271726466979314501365775205921216755183919302441778220605478013691006236002201501201417671244335621738441
| 2025-04-16T21:29:37
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -558.222683
|
[
[
-2.11224847,
-1.95329535,
0.67564151
],
[
2.39433877,
-1.61949888,
-3.30544078
],
[
-2.8616346,
-2.55412981,
1.29419494
],
[
-4.23392883,
-1.34475297,
2.47973312
],
[
-1.73035482,
0.20823896,
0.6092856
],
[
0.75365264,
-0.4612205,
-1.55259595
],
[
1.89227737,
0.52215609,
-1.59500191
],
[
-0.17244184,
1.94514009,
1.2736533
],
[
3.09696771,
1.6399078,
0.90608351
],
[
2.283748,
-1.03115087,
-2.89665578
],
[
2.0459216,
-0.64771737,
-2.49836679
],
[
0.94986082,
1.66936474,
4.55657497
],
[
3.62831456,
-0.55532744,
0.89986599
],
[
-1.28522403,
-2.37777919,
-2.18053302
],
[
0.47120236,
0.3881909,
0.27682358
],
[
-0.71828101,
1.43121668,
-0.5219979
],
[
0.90455934,
1.17420043,
-0.95798198
],
[
-0.22658724,
0.18562958,
1.60980566
],
[
-0.4636602,
-2.9907566,
1.9447885
],
[
-2.7474302,
1.16763053,
-0.19097311
],
[
1.23308038,
-0.91357787,
0.39592465
],
[
0.72080061,
0.10526816,
0.43983974
],
[
-0.33145311,
-1.46770972,
-0.52531126
],
[
-2.07161546,
-1.61227157,
-1.31397822
],
[
-1.37399172,
0.98089842,
-1.74423096
],
[
0.48080905,
0.28130196,
1.81068518
],
[
-0.46023251,
-2.01510775,
-0.4745945
],
[
-2.67564327,
1.85926354,
-0.29500459
],
[
-1.88281201,
-0.41724076,
-3.1583576
],
[
2.0066234,
1.5986849,
2.20679952
],
[
-2.76244556,
0.1056992,
-1.73124494
],
[
-0.73815007,
-1.19567339,
5.42286036
],
[
2.41210376,
2.89187031,
-1.75470256
],
[
-1.14646157,
-1.41499436,
1.56667897
],
[
-4.56017493,
-3.15715538,
-1.6919708
],
[
1.34217394,
-1.05184744,
-0.12753146
],
[
0.29721758,
1.72195415,
0.26482703
],
[
3.62265394,
-0.85574393,
2.15452953
],
[
-2.35123105,
4.31263137,
-0.95101569
],
[
-4.273829,
0.01047958,
-3.44642119
],
[
3.74887034,
0.1705263,
1.01935777
],
[
-1.2738337,
0.92426244,
-0.71056189
],
[
1.81848222,
2.6492662,
1.94283222
],
[
0.38672844,
3.33709616,
-1.83436338
],
[
-0.73068798,
-2.12675769,
2.73319679
],
[
-0.60276401,
1.3119493,
0.53865731
],
[
-0.0817291,
2.13355326,
1.05296039
],
[
0.19804843,
-1.68732951,
-0.93046943
],
[
3.73175542,
-1.94933335,
-0.4282455
],
[
0.96364729,
0.1419685,
-1.99360951
],
[
1.72254584,
1.50815002,
3.56345289
],
[
0.23928693,
-1.71603179,
-2.2585981
],
[
0.58702709,
1.32557636,
-0.58209785
],
[
-0.06385152,
-0.58567244,
0.01280361
]
] |
[
[
0.11479281847725738,
-0.0007985823681293853,
0.005220429440434387
],
[
0,
0.11557937969881031,
0.0024664446782570355
],
[
0,
0,
0.12403830353033697
]
] | true
| null | null | null | null | null | 5.798758
| 2.99622
| null |
CO_1056930133943327585471623
|
10569301339433275854716236597150389862990607865377225664615397087232195626777010784697303662845228362912897408212026539838994974856767737101529267158861053
|
7963510247429365552883213393186942442521488526624363815450830431616547276796957058787810428619690788946829092795105589769017449933981808754073001093841151
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.25806390426799997,
0.40330281391699996,
9.411290452810999
],
[
9.357509814199998,
0.192980920941,
3.480035408613
],
[
0.133303406826,
0.25665583623899996,
6.122459342390999
],
[
0.46842359772799996,
3.2387927197249997,
9.422195892444998
],
[
0.152950208385,
3.1700147390869997,
2.9990809504389997
],
[
9.353389561443999,
3.2730872088339997,
6.3429401154419995
],
[
9.212677259753999,
6.154826006815999,
0.13626129469899997
],
[
9.412140963700999,
6.269597726360999,
2.8941090063709995
],
[
9.089419331551,
6.169965100658,
6.134045190737
],
[
2.9558371967429995,
0.05074714976999999,
0.267788078777
],
[
3.0853700052899997,
9.360609453888,
3.2842005511299996
],
[
3.251607083801,
9.315126021514999,
5.887340331910999
],
[
2.864199373406,
2.9720536043789996,
9.214916938431
],
[
3.308270009317,
3.305340471807,
3.254045215019
],
[
3.1063870743939996,
3.2084294809519998,
6.433765228373
],
[
3.215290268798,
6.081625369549999,
9.319104522456
],
[
3.103637089183,
6.347428922917,
3.0833949300009995
],
[
2.8724398789179997,
6.220844552122,
6.2994884590839995
],
[
6.701175302309999,
0.16193727345599998,
9.417952788116
],
[
6.485117185887,
9.276654578924,
3.209752497892
],
[
6.210685672046999,
0.12531805458099998,
6.101451723407999
],
[
6.1601842254229995,
3.0551863188159993,
0.070337250603
],
[
6.3802775435129995,
3.1550929980279996,
3.2743251746849995
],
[
6.284699019719,
3.2248821416129996,
6.4074182910249995
],
[
6.432083106834999,
6.299705811866999,
0.040418167517
],
[
6.259212043381999,
6.349025993366,
3.029207936187
],
[
6.255564296676,
6.472728077256,
6.539587683331
],
[
1.8926324333959998,
1.5121233113309998,
1.8820955484809998
],
[
1.732348931115,
1.8871797135789998,
4.955048094777
],
[
1.565072339294,
1.3548449475279998,
7.593068272169
],
[
2.0211351787539997,
4.700745338667,
1.5855980021059999
],
[
1.4528710526609998,
4.904707300209999,
4.2204240386
],
[
1.307669943496,
4.721299351841999,
7.865647562293
],
[
1.5864107125119997,
7.931921260866,
1.43972593435
],
[
1.757297250555,
7.984104829027999,
4.804101312044
],
[
1.233212440137,
7.883205887111,
7.912671364388999
],
[
4.856105327907,
1.2184419010139997,
1.6501139781729999
],
[
4.520295278171999,
1.707750266152,
4.561148151255
],
[
4.898867125431999,
0.9967515124749999,
8.103110202781
],
[
5.024194630134,
4.604240703015,
1.8850912368379997
],
[
4.339344361264,
4.739632586582,
4.858458408035999
],
[
4.795369400239999,
4.559702282741999,
8.005603854302999
],
[
4.577251157438999,
7.5714180449579995,
1.2407252863319997
],
[
4.708343235950999,
7.358960424635999,
4.881497803033999
],
[
4.695462721027999,
8.090191887373999,
7.6580000535599995
],
[
8.080222009719,
1.65764572461,
1.5793420220039998
],
[
7.789422886306999,
1.558391103747,
4.690907762706
],
[
7.92317044882,
1.8054361669289998,
7.932856822844999
],
[
7.658661562029999,
4.789481974856999,
1.59177838124
],
[
7.636510478406,
4.719844033208,
4.814052289457
],
[
7.701054804835999,
4.6184347847569995,
7.7174224144079995
],
[
8.011500729807,
8.135335115391,
1.755237124177
],
[
7.764096562026999,
7.740083804566,
4.801152874291999
],
[
7.979908975303999,
8.114270795682,
7.816563633818999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 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_1333429166150036633553153
|
13334291661500366335531535891696451669366800444180199580369186053192426733786396132554534922436018054597789795142139878336519786898936019175615808908496909
| 2025-04-16T20:03:53
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -563.733026
|
[
[
-0.30789386,
2.9895454,
1.17390112
],
[
-2.41905289,
0.49915197,
-4.56338114
],
[
-0.80141871,
2.69348009,
3.60176934
],
[
0.69061366,
-1.94294052,
-1.6179609
],
[
-0.89333246,
1.87991095,
-1.16740407
],
[
-4.71605283,
1.43630747,
-1.41578628
],
[
0.73004789,
0.66990004,
-1.02919828
],
[
-2.34972031,
0.70295942,
-1.26645639
],
[
-1.48627245,
1.21567924,
1.1743742
],
[
-1.30688845,
-2.95003684,
0.35205953
],
[
-3.34228813,
1.63004522,
-1.50364303
],
[
2.08784792,
1.84131325,
0.19419749
],
[
-1.13381337,
3.24469014,
0.81362914
],
[
-2.77157622,
0.67569347,
1.64349306
],
[
1.85454324,
-0.52800959,
-2.36697936
],
[
-0.42152159,
-0.77986907,
-0.53556107
],
[
-0.24545793,
0.34314627,
-3.92921084
],
[
-0.18876745,
-3.17068983,
0.12758898
],
[
0.45154205,
3.42743177,
-3.55773282
],
[
-2.11037671,
1.62381706,
1.10281789
],
[
2.10767909,
1.95807509,
1.01564708
],
[
-0.92913079,
-0.94596876,
1.1726854
],
[
-0.74874873,
-0.92970191,
-0.48464887
],
[
-0.00275157,
-1.05766793,
0.4335868
],
[
-1.20228505,
2.12734545,
0.23487972
],
[
0.15647158,
0.74981063,
-3.04379988
],
[
0.20802069,
-1.35065417,
-0.24585452
],
[
-0.01331466,
1.70811322,
0.17306159
],
[
2.85988263,
-0.79603608,
4.04383573
],
[
0.99320487,
-1.68964612,
2.61283594
],
[
0.74917811,
-0.16745097,
-1.29569944
],
[
3.92356694,
-0.75618408,
0.24193474
],
[
3.13170181,
-0.37528096,
2.3605084
],
[
-0.69574612,
-2.37060878,
0.17653221
],
[
3.19727676,
-1.10047347,
-3.19305283
],
[
-0.19058136,
1.26606044,
4.25759378
],
[
0.8310623,
-1.24210541,
-1.36772813
],
[
-0.34341511,
1.5032114,
2.81821882
],
[
-0.9705726,
-0.06237243,
-2.4043068
],
[
1.61629474,
1.05655654,
-0.64634406
],
[
0.90293528,
-2.87421772,
2.87669626
],
[
2.36384354,
-1.18648859,
-0.01597868
],
[
-1.50754878,
-2.96853451,
0.31991611
],
[
-2.1713273,
-0.6344365,
1.92505647
],
[
2.18458355,
1.16557332,
-0.36846418
],
[
2.93517804,
-1.085866,
-0.5581035
],
[
-1.07203265,
-0.74286719,
-0.68408305
],
[
1.82100766,
-1.79111169,
-0.03205725
],
[
-0.37480556,
0.10992964,
0.77965172
],
[
-3.33284484,
-0.80538237,
0.41096954
],
[
-1.42436335,
0.35483205,
-0.49590909
],
[
2.643413,
-0.5047665,
0.62259452
],
[
0.55358565,
-3.04978534,
1.12121249
],
[
0.48042088,
0.9865738,
0.0080964
]
] |
[
[
0.10098381033622433,
0.0010598394571206067,
0.00467542086356226
],
[
0,
0.10258894547963686,
-0.003269808042376847
],
[
0,
0,
0.09615751971407122
]
] | true
| null | null | null | null | null | 5.188971
| 2.897859
| null |
CO_7417980300052999858917083
|
7417980300052999858917083689797396283195978706259457346654591592797314465385724433659983139964718549458905621089341328923796073300664309749059255085282646
|
5500648294587848827650301890813244944166678244590090509821448188182466839035163062983287856089319806781179389912549564152929010272703960786632693786774301
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.427176106212,
8.997337352527,
9.16217581313
],
[
0.22993089405099998,
9.405176224524,
3.3633547646259996
],
[
9.311761778439,
9.326626818772,
6.161743495388
],
[
9.39323127158,
3.2044982306159997,
0.138812827369
],
[
0.085929950253,
2.968065653317,
3.132422157749
],
[
0.264820740783,
2.982061282518,
6.3393774198249995
],
[
9.433743940307,
6.20986351152,
0.19374638074199999
],
[
0.250503807468,
6.314561402079,
3.172415069821
],
[
9.441313487228,
6.194677167072999,
6.206366966749999
],
[
3.297487421256,
0.16144586716399997,
9.385916877926
],
[
3.5514972236149998,
9.355563089274,
3.2810820111999996
],
[
2.96582597464,
9.436484475397,
6.255838350185
],
[
3.1559246086759996,
2.855694264506,
9.393004468675999
],
[
3.3831433179999997,
3.086607971141,
3.0266942040009996
],
[
3.049468995611,
3.213277393025,
6.476120670695
],
[
3.0887909490919996,
6.4120961009199995,
0.214442145732
],
[
3.0978819654939995,
6.443451602398,
3.5176279899509995
],
[
3.1808823782369995,
6.609008272196999,
6.241757669895
],
[
6.322877508558999,
9.060501961291,
0.179230994886
],
[
6.613553780397999,
9.446426002689,
3.040973336832
],
[
6.0810394620479995,
9.300931939773,
6.3274513671229995
],
[
6.285237676616,
3.3036772505109995,
9.350913629742
],
[
6.458042589222,
3.267350985387,
3.2310152701419996
],
[
6.217130654568999,
3.450154126011,
6.214182216816999
],
[
6.341390295598,
6.038069761860999,
0.035815958589999995
],
[
6.437601977499,
6.194289712112,
3.3793160189949996
],
[
6.214361769116,
6.344461584923,
6.379134078871999
],
[
1.5011517208499998,
1.3718173648439997,
1.4409828004429999
],
[
1.576506985704,
1.6441982024269999,
4.392746995035
],
[
1.4598735923219999,
1.5378370905719998,
7.681351302550999
],
[
1.5741444554539998,
4.698193805997,
1.6834540050609998
],
[
1.429869458147,
4.743034630142,
4.710998719951999
],
[
1.3031622357789998,
4.7925721644240005,
7.774916950572
],
[
1.713184085727,
8.150615961048,
1.528963426953
],
[
1.367073404102,
7.974116051130999,
4.904357645733
],
[
1.496880266158,
7.714946482705999,
7.608972825812
],
[
4.769598920272999,
1.701050130363,
1.647354542841
],
[
4.870951467997999,
1.5069635452649999,
4.586871380617
],
[
4.821706887466999,
1.5793420220039998,
8.048658605579
],
[
4.574718525011,
4.720685093977,
1.6128332508279997
],
[
4.5821274198749995,
4.974855548393,
4.583667789598
],
[
4.240392144273,
4.874948869181,
7.921157573047
],
[
4.835589115216,
8.00226796159,
1.6346819305799998
],
[
5.046846570171001,
7.936126564710999,
4.589904869458
],
[
4.489062628267,
7.796491576815,
7.990946716631999
],
[
7.610087940089999,
1.718995910142,
1.501028869277
],
[
7.96219944855,
1.7149512583539999,
4.819070303707999
],
[
7.535970641086999,
1.8271147445029998,
7.7444781108309995
],
[
7.94679575132,
4.713210048266,
1.6062843169749998
],
[
8.187235179922999,
4.772632409113999,
4.677063335441
],
[
7.999083270812999,
4.6912574171829995,
7.865401859146999
],
[
7.810761259524999,
7.7630853990799995,
1.582885817379
],
[
7.861536759658,
8.075005542927,
4.6589758038469995
],
[
7.731229041188999,
7.650043051677999,
7.829274046564
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_40_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_7957106702687709646481483
|
7957106702687709646481483098414344109726212738849351538527719082046733381234723347629083654239540905908224294009248034206641025311722592209260329689772052
| 2025-04-16T21:51:46
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -557.321263
|
[
[
-0.83610965,
-1.52011456,
-0.51583752
],
[
-1.44704113,
1.90205915,
0.37867311
],
[
-0.6562241,
-0.39435832,
1.44368291
],
[
-1.74274077,
4.77337528,
-1.19201731
],
[
4.56803362,
-3.46297727,
-0.38219119
],
[
1.78249604,
3.84271151,
-1.54196303
],
[
3.90401737,
0.56285551,
2.06278649
],
[
0.06636982,
-0.16006279,
-2.24571305
],
[
0.37966377,
1.82690913,
1.41176188
],
[
-1.01486317,
-0.04127844,
0.45534022
],
[
2.20926149,
1.35904371,
-0.06885987
],
[
1.57631053,
0.60211532,
-1.49527566
],
[
0.01653248,
-1.59701432,
1.68723463
],
[
-0.43098493,
-1.59967864,
-0.9012202
],
[
1.78663078,
-0.00235712,
0.0266617
],
[
-2.80922073,
2.60618797,
1.04061843
],
[
-0.13314661,
3.57977798,
-4.44234763
],
[
-2.17951066,
0.28472157,
3.58373643
],
[
-0.34871757,
0.93684002,
1.68182272
],
[
-0.413656,
1.62480853,
4.94688178
],
[
-0.45995623,
0.18008428,
-0.5235846
],
[
0.65758981,
-0.84285789,
-1.55355669
],
[
0.18166736,
1.1058568,
-0.7469177
],
[
-1.48939303,
-2.041451,
-0.02861264
],
[
1.59609674,
2.04855985,
1.65785299
],
[
0.32524606,
-2.37544199,
1.49361111
],
[
-2.49935679,
0.80548356,
1.4030127
],
[
3.32894351,
-2.16647786,
2.51933413
],
[
1.50757026,
-0.65180013,
1.59619438
],
[
4.93325232,
0.42018697,
-0.75144424
],
[
2.02233659,
1.78524443,
-0.92194422
],
[
-2.86184768,
-2.40557974,
2.90725659
],
[
-1.48752382,
-1.32362026,
-0.06650515
],
[
0.25446291,
-1.27159034,
0.01478432
],
[
0.42919715,
-1.88934187,
-2.0214926
],
[
-0.53040352,
0.97787762,
1.14066913
],
[
-2.27355041,
2.51469035,
-3.54792455
],
[
-1.515845,
-0.54719202,
0.89968351
],
[
-4.04375753,
0.25359324,
-0.84934761
],
[
-0.36928471,
-1.66563042,
2.79436742
],
[
-0.29328565,
-1.89337688,
-1.65915956
],
[
-1.09313817,
-3.65817765,
-1.79312235
],
[
-2.63495726,
-1.84576315,
-2.74736456
],
[
0.83097675,
0.61341753,
0.9568318
],
[
1.95459367,
2.09774472,
2.55861669
],
[
2.7179103,
0.43017059,
-1.39567727
],
[
-1.04140179,
-0.52024981,
-2.84015715
],
[
-5.07931887,
-1.04041122,
1.1756646
],
[
-1.33669464,
3.13159335,
-3.36339423
],
[
-0.09631948,
-0.03131495,
-0.98503321
],
[
-0.67555991,
0.05771178,
0.96030119
],
[
2.15715781,
-3.90583889,
-1.13307732
],
[
1.4389256,
-2.47951627,
-2.54657797
],
[
1.16856707,
1.00985307,
1.46293823
]
] |
[
[
0.12775916671271403,
0.0012455305951247595,
0.00314595153528282
],
[
0,
0.11315772409004062,
-0.003843795946120449
],
[
0,
0,
0.11437521158466277
]
] | true
| null | null | null | null | null | 5.745016
| 3.063374
| null |
CO_5149681026654629515034972
|
514968102665462951503497295091478276759117501432148872688996377835847150783089019093304067121161968491792514584525576372436694882931066410181944401438778
|
2833297524929110641981737958100218614561522725871701629271513581916599544218967738382548449418956565495872711097481989290806826488465677526277540120668591
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.09038095724399998,
9.358596578114998,
0.11155867840499999
],
[
0.144842004567,
9.050626584845999,
3.046974163667
],
[
0.099849978486,
9.399950307610998,
6.21874662526
],
[
9.357821668192999,
2.8569511305989996,
0.13713070583099998
],
[
9.013676611735999,
3.5773905551549996,
3.4830216468489996
],
[
0.011018841085999998,
2.815323347594,
6.4375925273779995
],
[
8.986233460351999,
6.1727434362319995,
9.303086567361
],
[
9.261354833024999,
6.506663461766999,
3.497792185972
],
[
0.175101292009,
5.994816558044,
6.140527973743
],
[
3.3647533825339995,
9.449298839473,
9.404467465448999
],
[
2.898531662999,
9.363831945149,
3.1132195118769994
],
[
2.9384584242239997,
0.134749275339,
6.554008567976999
],
[
3.2303821120349996,
3.268106995067,
9.221664324825
],
[
3.336516420986,
3.2774059141309997,
3.1103750254559994
],
[
2.8830145643169995,
3.0830830760079997,
6.248202652417
],
[
3.35413144653,
6.169048438920999,
9.294789361123
],
[
3.3633547646259996,
6.13728658224,
3.201540342743
],
[
3.356229373392,
6.260383858386,
5.976256520399999
],
[
6.385616861878,
9.247472605275998,
9.166097613344999
],
[
6.343299220039999,
9.40542192767,
2.954448028956
],
[
6.220485447524,
0.058259995965,
6.318993508828
],
[
6.337005439454,
3.173360081921,
0.28314452540199997
],
[
6.199732981807999,
3.008738974101,
3.3931793465019995
],
[
6.426857189921999,
3.301947878368,
6.404054047948999
],
[
6.256669960832999,
6.207538781753999,
9.256762074218999
],
[
6.314618102805,
6.553167507207999,
2.97905614404
],
[
6.458458394546,
6.366584318184,
6.1659582493539995
],
[
1.369124080359,
1.8111440400129997,
1.4714972411519998
],
[
1.239487320481,
1.7874053360609998,
4.120838663502
],
[
1.377742590711,
1.4363805915159997,
8.095625706948999
],
[
1.114178716021,
4.6069717879839995,
1.7018061400429998
],
[
1.9063256587249997,
4.86104774119,
4.3956859826659995
],
[
1.7250345374609999,
4.744830153132,
7.881363113515999
],
[
1.6713578501809998,
7.793495888458,
1.4269588208789998
],
[
1.6433382414159998,
8.087829357124,
4.948026654874
],
[
1.591419276642,
7.609161828232,
7.794866156003
],
[
4.778699386796,
1.434169263202,
1.910360860392
],
[
4.726374066819,
1.661066668412,
4.856114778027999
],
[
5.2710884913800005,
1.6769523218129998,
8.048838157877999
],
[
4.786561887467999,
4.873682552967,
1.3710708052849998
],
[
4.900568147212,
4.833935344041,
4.804299764584999
],
[
4.896164390825999,
4.912031143985,
7.8377413549799995
],
[
4.839255762163999,
8.029125205472,
1.634596879491
],
[
4.636295513447,
7.993413198212999,
4.586568976745
],
[
4.539743627189999,
7.767744308732999,
7.539618387792999
],
[
7.719794394779,
1.585399549565,
1.854085389837
],
[
7.882166373800999,
1.5927517437029999,
5.017494494345
],
[
8.202100220256,
1.4298600080259998,
7.881400913999999
],
[
7.721013460387999,
4.536521135929,
1.9092362959929998
],
[
7.733374218655999,
4.869344947427999,
4.910386822931
],
[
8.012625294206,
4.5861437213,
7.813605745945999
],
[
7.747747852696999,
8.133426190948999,
1.497617375596
],
[
7.710542726319999,
8.193963666075,
4.920186598408
],
[
7.877677566325999,
7.732060651836999,
7.675889132612999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 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_7936110857134922226896766
|
7936110857134922226896766817384077932989664978712334693396239366580914727131408349373597099002153017064844619399272428084905320374125180818589947276206996
| 2025-04-16T16:04:50
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -583.019137
|
[
[
0.9854182,
-0.24936311,
0.98935403
],
[
-1.05504793,
0.5061063,
-0.33982813
],
[
1.23072965,
-0.97629191,
-0.36937718
],
[
-0.37328896,
-0.22581845,
-0.57079968
],
[
0.59513004,
0.17425403,
-0.1970479
],
[
0.52527168,
-0.96318434,
0.65313347
],
[
0.51055783,
0.8932328,
-1.12856556
],
[
-0.26158659,
-1.41452781,
-0.58801716
],
[
0.83871603,
0.35179566,
-0.57572322
],
[
-0.50725083,
1.07769391,
-0.12196729
],
[
1.49849609,
-0.40146171,
-0.76520779
],
[
0.13106385,
0.05758686,
-0.53277302
],
[
0.36999043,
-0.32064822,
-0.23804074
],
[
1.01452889,
-0.42779277,
-1.26462986
],
[
0.36775075,
-0.74432647,
-0.57440264
],
[
1.02141575,
-0.10980735,
-0.18274033
],
[
0.94993341,
0.52175504,
-0.92062087
],
[
-0.84344705,
-0.21954639,
-0.63132527
],
[
0.46814139,
-0.87734126,
-0.54900982
],
[
0.2909339,
-0.26628238,
-1.53073334
],
[
-0.44715685,
1.04912555,
0.72637506
],
[
0.30575974,
-0.47289817,
0.45258554
],
[
0.84194883,
-0.07404718,
0.44216943
],
[
-0.28513096,
0.71287552,
0.61285636
],
[
0.49295317,
-1.09106072,
1.85342734
],
[
0.45703136,
0.71996801,
-0.79682218
],
[
0.45054316,
-1.36928183,
-1.64680894
],
[
-0.05977217,
0.6668396,
0.18236685
],
[
-2.08727034,
-0.09442571,
0.85933509
],
[
-0.39315748,
-0.42156941,
0.88115713
],
[
0.01309452,
-0.13155546,
0.60536312
],
[
-1.09763311,
-0.00887861,
0.51277062
],
[
-0.3209266,
1.38789071,
0.31718837
],
[
-0.55533322,
-0.59294252,
0.41005854
],
[
-1.02285741,
-0.70235573,
0.44418498
],
[
-0.58259154,
0.69878339,
1.43133866
],
[
-0.87166603,
-0.22666848,
-0.24645034
],
[
-0.07485833,
0.04881853,
0.01657253
],
[
-0.16008552,
0.04803998,
-0.0522323
],
[
-0.7476111,
0.05629541,
-0.82460002
],
[
-0.39380177,
0.42156256,
1.3467934
],
[
0.54538077,
-0.61344466,
0.63340093
],
[
-0.19487147,
-0.43565124,
0.47791037
],
[
0.6772337,
0.65665031,
-0.45521355
],
[
-0.59051003,
1.31767137,
0.87750344
],
[
-0.07262402,
0.88221208,
-0.16544612
],
[
0.35498096,
0.05999722,
0.49871059
],
[
-0.75328772,
0.01329273,
-0.31243283
],
[
-1.22469553,
0.18209502,
0.38494289
],
[
0.17876363,
-0.02233864,
-0.80299873
],
[
-0.84807593,
0.33886482,
0.25670344
],
[
0.06426858,
-0.39699282,
0.67822177
],
[
-0.35486513,
0.64432863,
0.81404411
],
[
0.9993673,
0.36276734,
-0.97465324
]
] |
[
[
0.04120635586795351,
0.00012296397128902606,
-0.0015144709818499433
],
[
0,
0.041458088414018636,
-0.0001522990641806774
],
[
0,
0,
0.04047779074919828
]
] | true
| null | null | null | null | null | 2.259219
| 1.143922
| null |
CO_5096228029666653094227515
|
5096228029666653094227515942220580455374121996232458401999499784821603578048800199656065549532830831687266304524325831067287323955351561239308505811408084
|
9828768273459556130100544934425959134066097477427147682239363457696707393019175693005034323568150842189825971505235491979714247456607577412121605549198481
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.380927214038,
0.004044651787999999,
9.357453113474
],
[
0.067010808011,
9.441407988438,
3.161008773774
],
[
9.356073395808,
0.091146417045,
6.298184342386
],
[
0.034266138746,
3.1294359195129995,
0.040474868243
],
[
9.397360974457,
3.1490071201039997,
3.157578379851
],
[
9.424756875236,
3.218928565383,
6.2295197632
],
[
9.382656586181,
6.241786020258,
0.09677868916099999
],
[
0.013778276418,
6.423974903016999,
3.211982726448
],
[
9.383525997312999,
6.291833861073999,
6.3640327855139995
],
[
3.177905590122,
9.366761482659,
9.444157973648998
],
[
3.0920984914419996,
0.036789321053,
3.192146922469
],
[
3.1502072854709997,
0.009884826566,
6.344934090973
],
[
3.140095656001,
3.152163460518,
0.049915539121999995
],
[
3.083735134357,
3.1962955255879995,
3.2222833583379997
],
[
3.1575500294879997,
3.202721607868,
6.346682363358
],
[
3.038573006098,
6.285530630367,
0.025855531056
],
[
3.0809284484199995,
6.291569257686,
3.211198366405
],
[
3.186930455677,
6.297362181859,
6.342089604552
],
[
6.247352141526999,
0.09721339472699998,
0.065725591555
],
[
6.26108316734,
9.444564328852,
3.263098430937
],
[
6.313446287801,
9.363142086316,
6.280748869141
],
[
6.2885735693289995,
3.223767027335,
9.405743231784
],
[
6.245310915390999,
3.1468146920319997,
3.0984300725119995
],
[
6.3192959126999995,
3.0893957568359998,
6.245414866721999
],
[
6.224501748948999,
6.389689864028999,
9.378054377254
],
[
6.266677638972,
6.2582953816449995,
3.208949237607
],
[
6.274029833109999,
6.34339372125,
6.404063498069999
],
[
1.5992156264669999,
1.521904186566,
1.520231515149
],
[
1.721925447652,
1.6087129980719999,
4.6654018861269995
],
[
1.6202232454499998,
1.5828480168949999,
7.779216755626999
],
[
1.583915880568,
4.732696197768,
1.544556126603
],
[
1.637583117727,
4.754166872679999,
4.696303781797
],
[
1.5895103521999998,
4.616043904144,
7.847106424890999
],
[
1.601266302724,
7.916281310610999,
1.507889657123
],
[
1.6357686944949998,
7.945217581112999,
4.7054609490459995
],
[
1.586495763601,
7.801433990097999,
7.756791618494
],
[
4.776790462354,
1.608892550371,
1.600897748005
],
[
4.759269938019999,
1.549687542306,
4.740341345657
],
[
4.763220088598,
1.565970100789,
7.879388038226999
],
[
4.787034393517999,
4.745737364747999,
1.6054999569319999
],
[
4.776601459934,
4.676789281932,
4.649459532
],
[
4.701680900646,
4.74443324805,
7.8369002942109995
],
[
4.723274427131,
7.9067933891269995,
1.5562364761589997
],
[
4.684538381152,
7.802171099535999,
4.7534392133629995
],
[
4.740426396746,
7.807586018868999,
7.826127156270999
],
[
7.899299443174,
1.5035426014629998,
1.588678741552
],
[
7.879624291251999,
1.565299142198,
4.675532415839
],
[
7.929020073718999,
1.582602313749,
7.879992845971
],
[
7.9642784751699995,
4.701265095321999,
1.570005302456
],
[
7.87157278816,
4.736674698709,
4.773284467462999
],
[
7.933782934703,
4.679000610246,
7.873632914537999
],
[
7.861206005423,
7.898382781436999,
1.5350776552399998
],
[
7.902068328626999,
7.835671778481,
4.682922410461
],
[
7.810175352022999,
7.851491281034999,
7.931344803484999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_24_of_40_of_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_7986087732281468609340691
|
7986087732281468609340691551114496092865411278459798968988371858360589195795592815050700841917095308919175461039957456366765358373491952084638544202453881
| 2025-04-16T21:29:37
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.420446
|
[
[
0.08308106,
0.05633186,
-1.63212454
],
[
0.6982049,
-0.87697913,
0.66107529
],
[
-0.74683907,
1.5183484,
-0.59616149
],
[
1.39216691,
-0.43197961,
-0.55769312
],
[
-0.31494648,
-1.07117537,
0.17109395
],
[
0.96520414,
-0.66228759,
-1.20313379
],
[
0.24296142,
0.11095415,
0.08178261
],
[
0.83080487,
0.11346641,
-0.5583705
],
[
-0.15476001,
-1.09672315,
0.2179026
],
[
0.76538472,
-1.6666084,
-0.20878442
],
[
-0.08543728,
-0.27979637,
-0.63221114
],
[
0.6610066,
0.2418069,
-0.02602136
],
[
-0.31992569,
-0.16078748,
0.45537439
],
[
0.0971469,
-0.91593319,
0.23077677
],
[
-0.0086016,
-0.36703049,
0.13916076
],
[
-0.22951756,
-0.61823233,
-0.01974627
],
[
-0.40133296,
-0.46139342,
0.2297898
],
[
1.11451963,
0.11659744,
-0.18532058
],
[
0.05526548,
-0.25135334,
0.39007225
],
[
0.78994606,
-0.00541274,
0.7334905
],
[
0.97965498,
-1.41511477,
-1.44327345
],
[
0.76407825,
0.69303567,
-0.77355805
],
[
-0.7821592,
0.23700368,
-0.86494268
],
[
1.22247909,
-0.38974472,
-1.25365132
],
[
-0.0968383,
0.22725268,
-1.17236917
],
[
0.69617919,
-1.6382176,
-1.16361792
],
[
0.05297752,
-0.26493867,
0.88645965
],
[
0.35798979,
-0.71428205,
-0.27071043
],
[
1.29430382,
0.50185934,
1.34937728
],
[
-0.4388658,
1.6913125,
-1.15877799
],
[
0.05781813,
0.64030202,
-0.24251007
],
[
-0.77696285,
0.30931974,
-0.26240783
],
[
0.14094716,
-0.92067734,
0.51207011
],
[
-0.03474349,
0.81214559,
-0.78962686
],
[
0.49564351,
0.64728148,
0.33018382
],
[
-0.53769325,
-0.56570868,
-0.44610661
],
[
-0.92296105,
0.25902092,
1.26212023
],
[
-0.7038184,
0.75229746,
0.53445261
],
[
-1.45975972,
-0.3709521,
0.4464229
],
[
0.55825583,
0.41326405,
0.4550422
],
[
0.34382136,
0.40569128,
-0.45816492
],
[
-0.66350585,
1.24404681,
0.74226578
],
[
-0.04040556,
0.670619,
-0.29217341
],
[
-2.06655039,
1.11983693,
1.69984647
],
[
-0.66006212,
-1.00027097,
-0.40609238
],
[
-0.77188202,
-0.67058525,
1.04002769
],
[
-0.25476005,
-0.48473245,
0.89544204
],
[
1.23438677,
0.8443021,
0.44745714
],
[
-0.5966629,
1.43310713,
0.64144011
],
[
-1.34696986,
0.68729953,
0.98846392
],
[
0.09721409,
0.22281463,
-0.12346843
],
[
-0.67935258,
0.90928674,
-0.46471474
],
[
-0.1641923,
0.50566507,
-0.51246048
],
[
-0.73193582,
-0.0833523,
2.17660311
]
] |
[
[
0.043225758696578284,
0.0010179464478676783,
-0.001529082354713636
],
[
0,
0.044153402990412684,
-0.0013705542644253273
],
[
0,
0,
0.043549886506994526
]
] | true
| null | null | null | null | null | 2.900714
| 1.227673
| null |
CO_5327049058323396002028748
|
5327049058323396002028748783932247984271645362828020129237268658682586984219741807948187600521376170290683340369522670338898321661464684484386343655406341
|
7280900766408552160615209967539836176962826675984977249410493841863646149198189758437364238227796195086543972427930347024945675557465345251978165297457269
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.440982732993,
9.418085089809999,
0.147440787842
],
[
9.371647195216,
0.074977260014,
3.132771812226
],
[
0.039605457111,
9.361648967197999,
6.355461525767
],
[
9.338212667117999,
3.178888402706,
0.026139034685999995
],
[
0.047845962623,
3.2366191918949996,
3.1534297767319996
],
[
9.350271021513999,
3.1768377264489995,
6.4230109906749995
],
[
9.445953496639,
6.296407719638,
0.0037044474319999996
],
[
9.413284428342,
6.287156051178999,
3.198043797973
],
[
0.017737877117,
6.355385924798999,
6.290435243165999
],
[
3.0958879899629994,
0.141723464637,
0.06359931432999999
],
[
3.130560483912,
0.04357450793099999,
3.18922683508
],
[
3.0966534497639997,
9.438705253832,
6.302125042843
],
[
3.1293130679399996,
3.208807485792,
9.382666036302
],
[
3.1653463793129997,
3.2225857622099996,
3.117226363181
],
[
3.0895564088929994,
3.1447262152909996,
6.271846855159
],
[
3.185030981356,
6.388527499146,
0.00812710406
],
[
3.1852766845019995,
6.331836223267,
3.146672940217
],
[
3.092580447613,
6.315279611274999,
6.3218474453699995
],
[
6.307766765079999,
9.428140018553998,
9.41345453052
],
[
6.260979216009,
0.015148543963,
3.0647498412679997
],
[
6.233441563414999,
0.104093082815,
6.343752825847999
],
[
6.2265807755689995,
3.103192933496,
0.051257456304
],
[
6.363853233214999,
3.1427889404859997,
3.2228787159609995
],
[
6.200848096086,
3.1940463967899997,
6.382526672310999
],
[
6.318936808101999,
6.2585694351539995,
0.09141102043299999
],
[
6.286371691136,
6.3598180315479995,
3.218966365867
],
[
6.296785724477999,
6.331363717217,
6.2547326860279995
],
[
1.564212378283,
1.6522780558819998,
1.6009638988519999
],
[
1.4657704678259997,
1.526789899123,
4.642589294033
],
[
1.5723016818589999,
1.476156150805,
7.965903895981999
],
[
1.5858909558569998,
4.704610438156,
1.5714795213319999
],
[
1.65159764717,
4.690255704357,
4.755244186474
],
[
1.5606402325449997,
4.805755083218999,
7.853012750515999
],
[
1.5997353831219998,
7.812500081789,
1.662115631843
],
[
1.5780568055479998,
7.823178718518999,
4.709061445146999
],
[
1.6447557595659998,
7.911716902167999,
7.952191770410999
],
[
4.785597975126,
1.5539684471189998,
1.4757875960859999
],
[
4.743355934256,
1.5056027278409998,
4.650054889622999
],
[
4.764580906022,
1.606511119879,
7.820579935243999
],
[
4.6964833340959995,
4.685407792284,
1.535701363226
],
[
4.72420998911,
4.673888094784999,
4.744159194541
],
[
4.746474474186,
4.6799834228299995,
7.8197672248379995
],
[
4.752106746302,
7.830890017254999,
1.565346392803
],
[
4.870167107955,
7.808899585687999,
4.609343768355
],
[
4.787176145333,
7.950802602623999,
7.88319643699
],
[
7.917122371379999,
1.591825631845,
1.4817884229209999
],
[
7.876638053015999,
1.598053261584,
4.653910538990999
],
[
7.801660793001999,
1.488734261856,
7.8327705913339996
],
[
7.895188640538999,
4.622195932915,
1.534378346286
],
[
7.986420108672999,
4.669210284889999,
4.6791612623029994
],
[
7.843298026128,
4.718549366631,
7.872357148202999
],
[
7.928197913191999,
7.7769298263449995,
1.6042052903549997
],
[
7.91192480483,
7.852795397732999,
4.739556985614
],
[
7.943582710179999,
7.851793684906999,
7.7358596004789995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_10_of_40_of_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_7958637496783121392459928
|
7958637496783121392459928830488942634829220168541932634535515118428726726110419621847665103334680975547297676910188771447528510678240789607753703226189679
| 2025-04-16T17:08:48
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -515.253912
|
[
[
-1.6434537,
-0.31922108,
-0.46579196
],
[
2.52420132,
2.52733476,
-0.07685491
],
[
2.81661703,
-2.42753155,
-1.37317436
],
[
0.60990194,
6.02788559,
2.9328347
],
[
0.14481696,
0.21720011,
-1.49939927
],
[
-3.1947078,
0.64213578,
6.64716995
],
[
1.18035439,
-5.8417857,
-2.63323449
],
[
-7.99354189,
0.97541562,
4.72114384
],
[
0.37896927,
-0.61519115,
-0.56730607
],
[
2.81339832,
3.24146272,
2.14286329
],
[
0.950551,
-6.2719109,
-3.30429396
],
[
2.79926823,
1.71169011,
0.4230231
],
[
-0.48228724,
-1.25546803,
4.58495114
],
[
6.22414031,
0.63180521,
2.69888804
],
[
1.96279307,
-1.75388901,
0.67924672
],
[
0.03313562,
3.10683872,
5.05164084
],
[
-1.83994364,
-3.83325189,
3.08554718
],
[
0.96000247,
0.46772908,
0.66413712
],
[
0.08205906,
-1.74544004,
-2.15614526
],
[
5.20545586,
9.83091295,
1.40819964
],
[
-2.26196983,
-2.96272364,
-2.93682606
],
[
-1.40419441,
-0.65174627,
-1.12496364
],
[
-0.48720079,
-0.05821726,
-1.21747284
],
[
1.9764792,
-4.30208001,
0.55860954
],
[
-1.107852,
-3.15150171,
3.03529447
],
[
-2.94355008,
2.92807845,
5.74435457
],
[
1.20668472,
-0.35283557,
-4.83756623
],
[
-2.41902597,
0.40809614,
-0.56449504
],
[
0.46100581,
1.2802625,
-1.30421108
],
[
-1.61056515,
1.10721282,
0.60074125
],
[
2.25942288,
4.71341164,
6.24648024
],
[
-2.44237886,
1.95666687,
1.09366749
],
[
2.26053293,
-1.01340348,
1.42896632
],
[
-2.61930474,
-2.6768101,
-3.05738348
],
[
1.75624731,
1.11176057,
-0.88924238
],
[
-5.4517127,
-9.59801201,
-2.19897816
],
[
-0.10021435,
3.69099072,
1.03818497
],
[
0.17168177,
-0.44102175,
-1.30070085
],
[
0.54972448,
0.72729462,
-0.41833814
],
[
-1.57417471,
2.34535625,
1.41102224
],
[
0.01691845,
0.82796226,
0.86730165
],
[
0.84181046,
-2.89796852,
-0.59705007
],
[
4.64060652,
0.48911373,
0.77781051
],
[
-0.08116777,
2.38289696,
-1.42979027
],
[
-1.62427608,
-1.09080615,
1.23300249
],
[
0.20062947,
-4.33044284,
-4.25370218
],
[
-0.87373111,
4.16658332,
-12.57377489
],
[
2.71716891,
1.72731009,
-1.05751561
],
[
-2.44021901,
3.2822341,
-4.57977299
],
[
1.98176712,
-3.18173102,
0.12053267
],
[
0.45319408,
-2.8464397,
-3.1861091
],
[
-5.08044109,
0.75254569,
-0.41487793
],
[
-1.22351397,
2.12978462,
0.17152891
],
[
0.71988794,
-1.78854262,
0.65182833
]
] |
[
[
0.23821628342662185,
-0.0037130737789879504,
-0.0023733712941718644
],
[
0,
0.25601208672935843,
0.028608300361487836
],
[
0,
0,
0.27771041857909007
]
] | true
| null | null | null | null | null | 13.274925
| 4.374198
| null |
CO_5563034066871236305460113
|
5563034066871236305460113440402019238455669124348981888304417875978395603835354494413973842897048687560976364144430265190787922095811521622696932249895324
|
3380486681090905788623987804125789466056303518936258123111355468786583373137601655795240726852323565818930647644046468877368565475917215732880731733274663
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.226644538592,
3.0311263107499995,
4.697343295106999
],
[
5.8173054851799995,
1.7647911965079999,
7.098250486487999
],
[
5.112515461,
5.106675286222,
2.413107297592
],
[
5.709309502392,
9.042282128002999,
2.215316265062
],
[
0.743715072579,
7.907946303889,
1.5120571604839999
],
[
0.187329748583,
7.5153882775489995,
7.925769232094999
],
[
5.870112761328,
7.225553066479,
0.943169326405
],
[
1.6213667100909999,
2.531063707914,
2.675348155342
],
[
7.988140030695,
7.704059943313999,
2.8695197915289996
],
[
5.0460433098860005,
5.942529038551,
6.520866993629999
],
[
3.144858516985,
7.75146175025,
6.372859198527999
],
[
1.735429670561,
9.149295298206999,
8.893735676003999
],
[
2.333622329861,
3.601412762737,
4.542474712159
],
[
3.9366747054539997,
2.677682335229,
2.3630689068969994
],
[
1.0845714869279999,
5.7736459261599995,
0.144350598275
],
[
4.502188846336,
7.2205728527119994,
3.60011809616
],
[
5.698725366872,
9.112969033082999,
8.509881211105
],
[
1.2659193089179999,
3.2622573701679998,
7.474072348536999
],
[
2.638435982716,
0.5163168109559999,
1.7978288195239998
],
[
1.057581941352,
7.259668003289,
3.820069662435
],
[
2.4901068834999998,
5.5663858723879995,
2.520611874088
],
[
4.920063746834999,
1.576110080622,
4.618510385725
],
[
8.33935377766,
4.370690412620999,
2.2898399192679997
],
[
0.46222431835199995,
6.058321371163999,
6.333697897104
],
[
0.8202327023159999,
0.6719130532209999,
3.824388367732
],
[
6.649539841166,
2.1886007729949997,
2.327999507866
],
[
6.715530036108999,
2.244753391977,
0.20036146544199998
],
[
4.206929265812,
4.316390017355,
0.240467778966
],
[
6.388603100114,
3.3878116777739997,
4.705659401586999
],
[
4.30339610098,
1.430927871699,
0.01162364883
],
[
8.512272091718,
3.9856735828389995,
8.337785057574
],
[
7.95435584812,
0.4163912315019999,
4.495545411273
],
[
3.07450236614,
9.342597523261999,
4.085296758420999
],
[
5.772559162244999,
8.943433862343,
5.715603282977999
],
[
7.368835801081,
4.853648296447,
6.31853990302
],
[
0.276529440702,
5.451198347518999,
4.174883905501
],
[
3.722090807907,
0.29642194540699995,
7.142080147686
],
[
7.865638112171999,
8.889237418408,
0.436794042741
],
[
3.8046470649629995,
5.199919630128999,
4.698836414224999
],
[
2.816712515381,
5.081519064119999,
7.434306239369
],
[
6.172204779335,
4.664683676931,
8.621468239873
],
[
6.580535057623999,
6.344697837947999,
4.294872091837999
],
[
7.616731375152999,
9.438856455767999,
7.343537827163999
],
[
1.917656353804,
1.4888949139129999,
6.043371279742
],
[
4.354303902807,
3.454576782639,
6.662873961897
],
[
8.333636454455,
2.3338585828859997,
7.0125756895019995
],
[
2.051101512445,
3.017253533122,
0.791334232298
],
[
8.550526181526,
0.9271135708259999,
2.179056150785
],
[
1.085450348181,
8.750613593458999,
6.3420329038259995
],
[
7.917339724162999,
7.726494530567999,
5.680600034794
],
[
3.4763309611809996,
7.4046990102759995,
8.833916410074
],
[
3.6296308240429997,
7.626332698089,
1.592836794792
],
[
0.12298387469399999,
1.3131226633129998,
9.299750674648
],
[
7.985087641611999,
6.468607824499999,
9.427903765528999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_24_of_40_of_AIMD_NVT_simulation_at_6000_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_8051848080440250677770227
|
8051848080440250677770227069650471394483846146878286556212437697211883746792747619691282746651794116823796423523751233377453098862123186539578692877128244
| 2025-04-16T20:22:20
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -558.462359
|
[
[
-0.95429805,
0.08503682,
0.14129937
],
[
-0.71869745,
-2.44942576,
1.68391824
],
[
2.17765313,
1.84859397,
-2.97214878
],
[
-0.36995328,
0.67127771,
-1.97657343
],
[
-4.18239848,
-3.03830797,
4.19804549
],
[
2.3387419,
-2.42646047,
0.38756731
],
[
-0.0290418,
-4.62663613,
4.8588883
],
[
-0.71103281,
-1.57515587,
0.48468428
],
[
4.25959641,
3.75726281,
0.10383702
],
[
-0.17165151,
1.45678093,
0.3981456
],
[
-0.41356932,
1.97899284,
-1.56324792
],
[
-1.67439537,
1.68872416,
1.76715956
],
[
0.04064506,
1.12287113,
-0.45702936
],
[
-1.01287769,
-1.12693879,
-2.14753627
],
[
0.63397434,
-0.91066602,
0.38126991
],
[
0.67049628,
-3.40080573,
-2.59381507
],
[
2.20452378,
-0.12771759,
3.19586315
],
[
0.11843699,
-2.77142559,
0.76978473
],
[
-0.09781647,
-2.30907883,
4.60652809
],
[
-2.99176798,
-1.8486494,
-2.17234755
],
[
0.05408751,
3.97249374,
-2.61309987
],
[
-2.11537896,
1.22815459,
1.42828799
],
[
-0.57589382,
-1.46755188,
0.81745052
],
[
-2.44370537,
-1.43483664,
-1.36896142
],
[
-0.52686469,
2.33673964,
0.9315474
],
[
-0.67656293,
2.21409112,
2.30513663
],
[
-3.45482546,
0.18439005,
-2.48245582
],
[
0.96939052,
-0.86657955,
-2.24294336
],
[
-1.37182351,
1.27704866,
-0.95334352
],
[
0.71715607,
0.03368063,
1.12026606
],
[
2.71217134,
-0.44703482,
-4.42738462
],
[
2.34371871,
-0.74538685,
-1.62148872
],
[
0.1309823,
1.44771309,
-0.06550914
],
[
-0.47189918,
3.00389521,
1.55858238
],
[
2.4091466,
2.74910489,
-1.03568084
],
[
3.12225119,
2.22557375,
-0.38811214
],
[
0.59788785,
1.6338481,
2.0977671
],
[
0.122834,
2.73056778,
-0.73160532
],
[
-2.05419301,
2.23471108,
-1.2732707
],
[
-2.01458803,
-1.0421551,
2.60900082
],
[
1.11963842,
0.52217209,
0.13043462
],
[
-2.98493278,
-1.31633584,
-0.51096374
],
[
-1.30213014,
1.9825059,
0.27172844
],
[
0.69285843,
-1.54299571,
-1.37302865
],
[
0.3477303,
-0.82836794,
-1.15733727
],
[
-0.0039847,
-0.26492273,
1.67350444
],
[
1.79896481,
2.55592819,
0.0486886
],
[
-1.51334069,
0.02161127,
0.3966868
],
[
2.92842093,
-1.49954409,
0.16378565
],
[
-0.11523164,
-3.64950363,
-2.05946733
],
[
3.12058085,
-3.50073673,
1.25043989
],
[
-2.0361349,
3.17481933,
-2.70279128
],
[
0.7649972,
-2.92894627,
-0.58893015
],
[
0.59210509,
0.00757647,
1.69877389
]
] |
[
[
0.10780689079943914,
-0.003167391119130229,
-0.002961546148158599
],
[
0,
0.11965554078817825,
-0.0001525612075639645
],
[
0,
0,
0.1186886498849603
]
] | true
| null | null | null | null | null | 6.709352
| 3.099621
| null |
CO_9593230022112372148072279
|
9593230022112372148072279658070993925731452233293855317906042073688328087699623620557933590083576946303756522380009079006764541448226747039361954419012158
|
9268381949636542957799722726974454217043211312543532719560632157866757227528947003833925307833184393987686904149579550217606974484381037409198491676211763
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.173834975795,
0.128153090881,
0.013428621940999998
],
[
0.133379007794,
0.37561395938699993,
3.060865841537
],
[
9.266098793767,
9.379689248186999,
6.449575280806
],
[
0.157335064529,
3.135606848526,
0.184740415429
],
[
0.35740357621999996,
3.447734895035,
2.995584405669
],
[
9.166003112135,
3.3835780235659993,
6.173575046879999
],
[
9.350828578653,
6.657600794378999,
9.061324121818
],
[
0.028303112394999996,
6.368521592989,
3.2541869668339998
],
[
9.020310596678,
6.084772259843,
6.325060486509999
],
[
3.0858425113399996,
9.32197735924,
9.408417616027
],
[
3.2748543814609996,
9.037415315688,
3.278332025989
],
[
3.3007004623959997,
9.214198729235,
6.215543034241
],
[
3.1977980948269997,
2.891755926242,
0.015044592632
],
[
3.373901099662,
3.3250912246969997,
3.4206319480069998
],
[
3.1198440466979998,
3.206558356994,
6.356160834721
],
[
3.045783448421,
6.593150969159,
0.204717971223
],
[
2.99323132554,
6.320930783633,
2.89769060223
],
[
3.0786320690169995,
6.447997110598999,
6.301340682799999
],
[
6.521159947381,
0.21332703145399998,
9.105267184468
],
[
6.57038562767,
0.234863857213,
3.1821581445719995
],
[
6.187306072693,
9.099587661746998,
6.466037391587999
],
[
6.567087535441,
3.0230937078999998,
9.264879728157998
],
[
6.298571797346999,
3.2226802634199996,
2.9819195307029998
],
[
6.366376415522,
3.2680408442199997,
6.334113702428
],
[
6.357994158195,
6.252218953842,
9.385973578651999
],
[
6.095016191006999,
5.969830438119999,
2.886804062838
],
[
6.304468672851,
6.330125751366,
6.473852641654999
],
[
1.7870178810999997,
1.6912787052489997,
1.9288925476729997
],
[
1.7906561776849999,
1.317762672724,
4.895276079452
],
[
1.597042098637,
1.5329324777729998,
7.679045473026999
],
[
1.4560084928329997,
4.902335319839,
1.698196193821
],
[
1.381947894556,
4.787705352109,
4.976206915696
],
[
1.559496767904,
4.502727503232999,
7.9887826389229994
],
[
1.443798936501,
7.8338006545229995,
1.501992781619
],
[
1.1278530411079999,
7.628317223499,
4.989304783402
],
[
1.375313909614,
7.781635986603,
7.768027812363
],
[
4.725258952541,
1.283194130106,
1.34702024734
],
[
4.765280214976,
1.3024251263409998,
4.8015497793740005
],
[
4.887460829385,
1.4352465769960001,
7.853097801604999
],
[
4.80188998373,
4.6191718941949995,
1.1172689055879998
],
[
4.539516824286,
4.761519066818,
4.879494377382
],
[
4.821697437345999,
4.789491424977999,
7.892448105449
],
[
5.099238040995,
7.754079433766999,
1.563739872233
],
[
4.765544818363999,
7.7670260995369995,
4.7578240695069995
],
[
4.622129782068,
7.84322242516,
8.073077718242999
],
[
7.995246521686999,
1.6644214613669999,
1.445462157797
],
[
7.735604447211999,
1.555971872771,
4.755527690104
],
[
8.119581763684,
1.6897288854049999,
7.773471082058999
],
[
7.741123317875999,
4.817879588462,
1.4870237899549998
],
[
7.6261814961529995,
5.093454566943,
4.720023585507
],
[
7.678431215161999,
4.875270173294999,
7.883612242313999
],
[
8.043650041448998,
7.597141274319999,
1.9151048211339998
],
[
7.763236601016,
8.183946537814998,
4.696322682039
],
[
7.785538886576,
7.932516618488999,
7.793250185311999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_32_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_1425368927076672297157861
|
1425368927076672297157861201351900917314700340289580201610196646432949128127108432183363804850655374285888138164839777932924240601017942795787178843670884
| 2025-04-16T18:56:50
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.234187
|
[
[
0.27093073,
-0.18693219,
-0.91982876
],
[
0.3767419,
-0.5627063,
1.40094732
],
[
0.41262818,
-0.1038446,
1.06220779
],
[
0.06565226,
-0.64868982,
1.09937329
],
[
0.57625664,
-0.13041797,
0.33470856
],
[
1.01577053,
-0.75316546,
-0.76775832
],
[
0.73567445,
-0.44503374,
0.39230856
],
[
0.98593651,
0.34242926,
0.69222065
],
[
0.13357174,
-0.54019473,
-1.33641726
],
[
1.10726635,
-0.28966625,
1.26622814
],
[
1.2555685,
-0.71377045,
-0.31609153
],
[
0.57560504,
0.57439541,
-0.14020746
],
[
1.34064925,
-0.7797973,
-0.88504315
],
[
0.29277229,
-0.11384538,
0.72680533
],
[
0.44594591,
-0.11561867,
1.48662895
],
[
-0.29743115,
0.26648374,
-0.11812798
],
[
0.52654905,
-0.02368326,
0.1588795
],
[
0.2583885,
-0.12696721,
-0.15175664
],
[
0.23120147,
-0.03090638,
2.05142327
],
[
-0.06818691,
-1.95243083,
0.04921422
],
[
0.43181103,
0.61428749,
-0.20249296
],
[
0.51095188,
0.13240628,
2.32925403
],
[
0.45047242,
0.57181074,
-0.07689959
],
[
-0.23918839,
-0.69382843,
0.27506769
],
[
1.36837735,
-0.7838293,
0.02233811
],
[
0.07852043,
-0.6362521,
-0.19547889
],
[
-0.1393886,
-0.50911314,
0.82393476
],
[
-0.72650958,
-0.01435278,
-0.16130712
],
[
-0.3765758,
0.52762061,
-0.1073572
],
[
-0.31351142,
-1.15708451,
-1.03842873
],
[
-0.9706278,
-1.06028717,
-0.47330796
],
[
-1.93906676,
0.58962846,
0.68703893
],
[
-1.21709165,
1.11079169,
0.11281296
],
[
-0.91738009,
-0.25658786,
-0.59998766
],
[
-1.49881001,
0.34759043,
0.6019716
],
[
-0.06427673,
-0.24852928,
-1.06741805
],
[
-0.82332517,
-0.19982202,
-1.01049738
],
[
0.07371065,
0.74412628,
0.68355616
],
[
-0.08898537,
0.86662114,
-0.72046518
],
[
-0.71527124,
0.63878248,
0.35637569
],
[
0.19535064,
-0.1918133,
-0.20081728
],
[
0.85748428,
-0.51625354,
-0.5661842
],
[
-0.08316747,
0.12750935,
-0.62017152
],
[
0.25585903,
0.50061621,
-0.03351471
],
[
-0.86851382,
0.6032609,
-1.42605522
],
[
-0.59186971,
0.08183999,
-0.97239137
],
[
-1.58941863,
-0.50460526,
0.56060999
],
[
-0.57927672,
0.28475258,
-0.88406475
],
[
-0.27467559,
1.34522054,
-1.03642083
],
[
0.28356394,
0.59645172,
-1.0748901
],
[
-0.31308956,
-0.95601183,
-0.34981876
],
[
0.34853426,
1.32372368,
-0.66159221
],
[
0.42109497,
0.14031836,
0.82350991
],
[
-1.18720202,
2.9153737,
0.11737736
]
] |
[
[
0.04291223521016691,
-0.00125320140984047,
0.0018504951086601201
],
[
0,
0.043450328194927564,
-0.0010225464400934543
],
[
0,
0,
0.044070184949237284
]
] | true
| null | null | null | null | null | 3.150021
| 1.23871
| null |
CO_6454466794046853955506489
|
6454466794046853955506489285890561564046245277203659469227952858588407750448098731242170166409748018255850233109654921990029741542586910870977886771986133
|
8434327379841227576852982083651749964995437971802238404260695600829827419453076155140084936519265994195710202615137642410201735099422399555711954475074062
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.402993246572999,
0.017633925786,
0.05688972842
],
[
9.419115152999,
0.035050498789,
3.038818709244
],
[
9.416960525411,
9.445566041678,
6.193486451827
],
[
9.412547318904,
3.228690540376,
9.391955505244999
],
[
9.442041146544998,
3.1744279455939997,
3.1370621671599994
],
[
9.399884156764,
3.22022323196,
6.354015657254
],
[
9.395159096263999,
6.3191919613689995,
0.0349654477
],
[
9.366752032537999,
6.267150145022,
3.1325733596849994
],
[
0.043593408172999996,
6.320089722864,
6.3803625946019995
],
[
3.062113257509,
0.058883703951,
9.386880790267998
],
[
3.074804770012,
0.067889669264,
3.158164287353
],
[
3.077800458369,
9.394138483195999,
6.314561402079
],
[
3.0619715056940002,
3.221895903377,
0.053071879536
],
[
3.1562931633949995,
3.170846349735,
3.079841684505
],
[
3.129086265036,
3.1301163282249997,
6.1822880584419995
],
[
3.151190098055,
6.324446228644999,
0.050454196018999996
],
[
3.1375724736939996,
6.331061313345,
3.1483361615129994
],
[
3.141815578023,
6.307710064354,
6.3306549581419995
],
[
6.287023749485,
9.446832357892,
9.295630421892
],
[
6.304582074303,
0.141071406288,
3.128283004751
],
[
6.266488636552,
9.377827574349999,
6.2738030302059995
],
[
6.230256872638,
3.131987452183,
9.229233871745999
],
[
6.269900130232999,
3.129048464552,
3.1462571348929997
],
[
6.29037854244,
3.177055079232,
6.244025698934999
],
[
6.193344700011999,
6.322102598636999,
0.024636465447
],
[
6.256972364705,
6.339434120550999,
3.1664425933489997
],
[
6.297674035851999,
6.314948857039999,
6.241540317111999
],
[
1.6228314788459999,
1.6296828165709998,
1.5887070919149997
],
[
1.604139139508,
1.525958288475,
4.746521724791
],
[
1.5789923675270001,
1.670771942679,
7.947107605312999
],
[
1.643451642868,
4.838206798733,
1.6048289983409998
],
[
1.72133954015,
4.672763530386,
4.669314236221
],
[
1.65792922824,
4.687723071929,
7.868860603432999
],
[
1.623823741551,
7.931146350943999,
1.6335668163019998
],
[
1.6529962650779997,
7.822564460653999,
4.703277971095
],
[
1.5817234524959998,
7.897617321636,
7.984681286409
],
[
4.802277438691,
1.5896426538939998,
1.6026176700269998
],
[
4.737685861656,
1.50738880071,
4.702550311777999
],
[
4.711669678542999,
1.4861732790649997,
7.870259221341
],
[
4.804101312044,
4.668359774,
1.5594778676619998
],
[
4.74547276136,
4.724030436811,
4.736230543022
],
[
4.657567735818,
4.7483833986279995,
7.893090713676999
],
[
4.731307029981,
7.908948016714999,
1.6504919830129998
],
[
4.709259897688,
7.84388393363,
4.761027660526
],
[
4.778321381955999,
7.821194193108999,
7.977924449893999
],
[
7.929870584609,
1.5651951908669999,
1.6032697283759998
],
[
8.010007610689,
1.6149500779319999,
4.707776228690999
],
[
7.930172988481,
1.5076723043399998,
7.892911161378
],
[
7.884103648605999,
4.595915146414,
1.6725391153059999
],
[
7.8823931767049995,
4.696180930224,
4.8341243464609995
],
[
7.878650928789,
4.758324925919999,
7.924295013219
],
[
7.825881453125,
7.760099160844,
1.604129689387
],
[
7.862897577081999,
7.869437060814,
4.654779950122999
],
[
7.971488917492999,
7.670691566062999,
7.859590034731999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_23_of_40_of_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_1432470693109388645952768
|
1432470693109388645952768320906459619584934751328490987610989554275144013452250971271104878115850599784675706398513883063007110215707768343306215754458418
| 2025-04-16T18:28:12
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.418051
|
[
[
0.49169936,
-0.75974203,
-0.60946974
],
[
0.68402338,
-1.36448117,
0.05798027
],
[
1.25668428,
-0.06515845,
0.03586036
],
[
0.72719021,
-0.79978153,
-0.73529657
],
[
0.5179126,
-0.60005195,
0.44893305
],
[
1.08361848,
-1.30011059,
1.25479841
],
[
1.48198909,
-0.66698291,
-0.64375089
],
[
-0.07318075,
0.2299798,
0.28601335
],
[
-0.41555887,
-0.27622919,
0.05028973
],
[
0.63604076,
-0.89201738,
-0.73570666
],
[
0.53977037,
0.12808962,
-0.35111288
],
[
0.49967923,
0.31245349,
1.11793212
],
[
-0.51470701,
-1.09574769,
0.16524294
],
[
1.1992992,
-0.32242424,
0.30258195
],
[
0.32117348,
-1.59193023,
-0.63802491
],
[
0.37021,
-1.78362852,
0.47553443
],
[
-0.46354004,
-0.70339735,
-1.02944801
],
[
0.58851126,
-0.28413208,
1.183741
],
[
-0.26491475,
-0.69136662,
-0.25458282
],
[
1.43536711,
-1.33519242,
-0.7076336
],
[
0.0849337,
-0.73031663,
1.43121995
],
[
2.25824967,
-0.4600197,
0.16543296
],
[
0.01345022,
0.21582493,
-0.23001456
],
[
1.0556629,
0.09533284,
-0.27964183
],
[
0.81009037,
-0.39185489,
0.6441572
],
[
1.18282152,
-0.2317834,
-0.29303229
],
[
1.10442789,
-1.78198655,
-0.47910862
],
[
-0.80252659,
0.52815398,
0.09382784
],
[
-0.86005918,
0.85125751,
0.06957767
],
[
0.19575336,
0.58443094,
-1.22190168
],
[
-0.62834823,
1.28625546,
-0.94057213
],
[
-0.84652055,
0.61084094,
0.67504549
],
[
-0.62088967,
0.96141724,
0.84554369
],
[
0.45842701,
-0.64635166,
0.00746538
],
[
-0.67293134,
0.75643836,
-0.75492108
],
[
-0.7394971,
0.88417563,
-0.41829749
],
[
-0.14395494,
0.23222167,
1.0270671
],
[
-1.03571519,
1.71458439,
-0.15575253
],
[
-0.38897151,
-0.23719077,
-0.09376044
],
[
-1.27386767,
1.08806344,
0.9334105
],
[
0.00553942,
0.64682805,
-0.31685634
],
[
0.29045148,
0.75346859,
-0.20504172
],
[
-0.46705571,
0.76959626,
-0.09367196
],
[
-1.01430592,
-0.94468663,
-0.2543165
],
[
-1.11473076,
1.37521179,
0.20855533
],
[
-1.16623298,
1.6786537,
0.44293213
],
[
0.08484584,
0.34028914,
-1.74510155
],
[
-0.32022102,
1.49224117,
1.28684996
],
[
-0.74916592,
0.84783268,
0.27726585
],
[
-1.08024762,
-0.21714028,
-0.72433511
],
[
-0.94665175,
0.77481382,
-0.78947775
],
[
-1.63839079,
0.42375522,
1.67492372
],
[
0.18491781,
0.57588128,
-0.64159132
],
[
-1.32055415,
0.01561292,
0.18023857
]
] |
[
[
0.04469658280511092,
-0.00023082973200254053,
0.00026485843975685607
],
[
0,
0.045400075781707475,
-0.004546221624656477
],
[
0,
0,
0.04598542947356931
]
] | true
| null | null | null | null | null | 2.381021
| 1.338647
| null |
CO_8460156422036219767456413
|
8460156422036219767456413842295506775101905689577304478772750394531513487781015472866256683302089186547540810181407934070018237775623664488228455804213554
|
801819860342479713096358926561115046142962581125577361939018400907828415119700036055629458780537251698840065209943584786500275849760752943584934043275725
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.440878781661999,
0.05044474589799999,
0.035655306532999996
],
[
9.374548382362999,
0.08886893788399998,
3.1798617651689995
],
[
9.38236363243,
0.0019372748049999997,
6.304789976965
],
[
9.388440060233,
3.186136645513,
0.038036737024999996
],
[
9.395433149773,
3.183641813569,
3.1247014088919998
],
[
9.362112023126999,
3.2446517947449998,
6.215325681457999
],
[
9.38085161307,
6.3239548223529995,
0.046815899434
],
[
0.019495599623,
6.2955477586269994,
3.1433937482299994
],
[
0.045587383704,
6.316640428698999,
6.312123270861
],
[
3.1072092349209997,
0.092384382896,
0.04139152998
],
[
3.0910022774059995,
9.44293890804,
3.168975225777
],
[
3.0980142671879998,
9.434065244421,
6.2527765109810005
],
[
3.136910965224,
3.2637410391649997,
9.443241311912
],
[
3.09274109967,
3.143790653312,
3.1357391502199996
],
[
3.0884129442519996,
3.2354946274959997,
6.340048378416
],
[
3.1166310055579998,
6.451956711297999,
9.439130509277
],
[
3.2149784148049996,
6.3523996865629995,
3.199253413461
],
[
3.129067364794,
6.321989197185,
6.219767238327999
],
[
6.327215114097999,
0.03316992471,
9.431683813928998
],
[
6.201207200683999,
0.087801074211,
3.16541253016
],
[
6.279095097966,
0.05282617639,
6.226042118671999
],
[
6.149826892806999,
3.161547430671,
9.407122949449999
],
[
6.291125101998999,
3.1322237052079998,
3.169901337635
],
[
6.195102422518,
3.170345493322,
6.3311180140709995
],
[
6.253163965942,
6.318502102536,
9.393089519764999
],
[
6.259864101730999,
6.3139660444559995,
3.155130798512
],
[
6.246907985839999,
6.420856363087,
6.326846559378999
],
[
1.6292953616099999,
1.556085274223,
1.605150302455
],
[
1.6181158684669998,
1.5074171510729997,
4.748336148022999
],
[
1.539632613562,
1.5354840104429999,
7.977026688398999
],
[
1.6555288975059999,
4.666214596533,
1.6347102809429999
],
[
1.646343379894,
4.667537613473,
4.658106392714999
],
[
1.603383129828,
4.672196523126,
7.818595409834
],
[
1.5636170206599997,
7.919390400419999,
1.6155265353129997
],
[
1.6196845885529998,
7.804108374340999,
4.76805855055
],
[
1.6514936958389999,
7.813860899212999,
7.914778741372
],
[
4.735947039392,
1.5439418687379998,
1.4944043344559998
],
[
4.761141061978,
1.48603152725,
4.720628393250999
],
[
4.707228121672999,
1.566584358654,
7.854042813704999
],
[
4.832621777221999,
4.649393381153,
1.524011563549
],
[
4.745028605673,
4.674870907369,
4.733215954422999
],
[
4.6891500401999995,
4.704931742269999,
7.8686338005289995
],
[
4.784369459395999,
7.824785239089,
1.5890094957869998
],
[
4.7984690399279994,
7.926147236935,
4.729341404813
],
[
4.814534245628,
7.819701073990999,
7.863379533252999
],
[
7.934302691357999,
1.4613478111979998,
1.550405751502
],
[
7.864986053822999,
1.579474323698,
4.814430294297
],
[
7.877129459307999,
1.468794506546,
7.790897105182999
],
[
7.92260344156,
4.638128836920999,
1.5850498950879999
],
[
7.935143752126999,
4.763125587388,
4.784898666171999
],
[
7.922178186115,
4.655403658109,
7.941957289368
],
[
7.976998338035999,
7.816932188537999,
1.4662524239969998
],
[
7.879180135564999,
7.837240498567,
4.733593959263
],
[
8.002286861832,
7.846993023438999,
7.846520517388999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_5_of_40_of_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_1479754766291862324916709
|
1479754766291862324916709041045525026143882231657642590649717352205620937478589670291944315918321486529751662598632152585403462507274922120071695473046408
| 2025-04-16T16:07:30
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -379.041317
|
[
[
0.00175306,
0.01527197,
-0.02189586
],
[
-0.01987046,
0.0094062,
-0.01401716
],
[
0.00960092,
-0.00965076,
-0.03145607
],
[
-0.01083098,
-0.03234662,
-0.00615685
],
[
-0.00177022,
0.00701873,
0.00720013
],
[
0.00351577,
-0.0027571,
-0.01958025
],
[
0.01406934,
-0.01410039,
0.01281363
],
[
-0.00476393,
-0.01083345,
-0.00015628
],
[
0.00155606,
-0.02675462,
-0.02103199
],
[
0.00519233,
0.00584986,
0.02626309
],
[
-0.00770691,
0.02471165,
-0.02010178
],
[
0.00953329,
-0.0030069,
0.03595653
],
[
-0.01110995,
0.01877813,
0.004633
],
[
0.00200903,
0.02417147,
-0.01227941
],
[
0.00324894,
0.0426058,
0.00373696
],
[
-0.00147977,
0.03294987,
-0.01246666
],
[
0.00049553,
0.00071405,
0.02319738
],
[
0.01457948,
0.01020563,
0.00678006
],
[
-0.00277842,
-0.04415393,
-0.00572956
],
[
-0.0018316,
-0.02426716,
0.01209269
],
[
0.00191573,
-0.03241611,
0.01203236
],
[
0.01169129,
-0.02169229,
-0.00603164
],
[
0.00756618,
-0.02419231,
0.0172466
],
[
-0.00457253,
-0.00604288,
-0.03035194
],
[
-0.01010646,
0.00537885,
-0.04109075
],
[
-0.01418806,
-0.01288053,
0.00141336
],
[
-0.00022804,
-0.01464459,
-0.01031273
],
[
-0.00381446,
0.00227062,
0.02089361
],
[
0.00164222,
-0.01121464,
-0.00908526
],
[
-0.0153593,
0.01673561,
-0.01104874
],
[
0.01120584,
0.03294005,
0.00108263
],
[
0.02113518,
-0.00828697,
0.01253989
],
[
-0.00173768,
-0.00508927,
0.0261798
],
[
-0.01184787,
0.0167794,
0.02584518
],
[
-0.00172812,
0.02704027,
0.02129397
],
[
0.00501458,
0.01150233,
0.00159207
]
] |
[
[
-0.008358011111979397,
-0.00043548257473112673,
-0.00014552078526996817
],
[
0,
-0.008881648761604499,
0.000005636082740672582
],
[
0,
0,
-0.0004376983104708152
]
] | true
| null | null | null | null | null | 0.044611
| 0.027536
| null |
CO_6743664338227425881059130
|
6743664338227425881059130683797125737406311236015848820142846570085202875794557352032773495727608188873033153255900267715042522545800240508557125651787448
|
3923809069705682072301229407193874232844983037357934146730195965411514296405962243990273171368635763740464446645275620062161655491303408792231863729258874
|
[
[
4.480408,
0,
-0.000972
],
[
2.242174,
6.722558,
-0.0003
],
[
0,
0,
38.024513
]
] |
[
[
4.480896973281999,
3.0217024277460003,
1.15741440561
],
[
4.482186051536,
5.960515715352,
2.0508055078950003
],
[
4.4798258872279995,
0.06231811266000001,
0.21021799967
],
[
2.240769496268,
2.220232340428,
3.1607433361990003
],
[
2.241637760692,
5.213733637364,
4.209656304534
],
[
4.48085602685,
1.490653288362,
5.296948588288
],
[
4.481675554445999,
4.486023456422,
6.339093255708999
],
[
2.240363108736,
0.741713269256,
7.400473646656
],
[
2.241485196176,
3.729890300256,
8.452466397828
],
[
4.480764983462,
3.7179846500380003,
3.661842242993
],
[
4.482110129314,
6.718168169626,
4.735547275656
],
[
4.479702725206,
0.7352125556700001,
2.613499981977
],
[
2.2410928383039996,
2.987262763112,
5.815826157268
],
[
2.241714329628,
5.979567444724,
6.861392988811001
],
[
4.481034566238,
2.237516037046,
7.917238452094
],
[
4.481858850356,
5.226183814780001,
8.973185830834
],
[
2.239077874608,
1.4930801318,
0.68148726597
],
[
2.239995927212,
4.503589500476,
1.594957379859
],
[
4.481174751954,
2.9911013437300005,
10.565134307086
],
[
4.482339374034,
5.971533987914,
11.6216137268
],
[
4.480321331393999,
0.0023865080900000004,
9.509072859823
],
[
2.240813799026,
2.241455456034,
12.66751858186
],
[
2.242008593454,
5.233114772078,
13.747573504422
],
[
4.4815675833799995,
1.5107604593400001,
14.820454443965
],
[
4.482773191052,
4.493451883012,
15.868948769696997
],
[
2.2420181926299994,
0.7249673772780001,
16.888311282451
],
[
2.24315808256,
3.735671700136,
17.801971476185003
],
[
4.481395880828,
3.7380514856680005,
13.185386139563
],
[
2.240259915822,
0.014984581782000002,
14.273498313972999
],
[
4.480594251223999,
0.7426006469120001,
12.143127392483
],
[
2.2412043471820002,
3.008485878718,
15.322563363836
],
[
2.242028990154,
5.990733613562,
16.432163152303
],
[
4.481442280682,
2.206928398146,
17.324996350267
],
[
4.482797886434,
5.1663597711380005,
18.272230720299998
],
[
2.240345226938,
1.498666577498,
10.030764279821001
],
[
2.2414314789939995,
4.48687049873,
11.082680990486999
]
] |
[
true,
true,
true
] |
Mo36
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 36
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_surface_mp_Mo_mp-129__2_2_1_"
] | 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_1505045292882898113766704
|
1505045292882898113766704198959216812437688708252189024331203259285579873978278623554965369886074633368570040285769581911141564634648853120907426864687483
| 2025-04-17T18:06:06
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -528.302095
|
[
[
-0.22708806,
2.43598362,
1.76540153
],
[
5.97999093,
1.62634738,
-0.28288695
],
[
0.1165463,
-1.56187017,
2.45062893
],
[
0.23347101,
-0.65649697,
-0.1804762
],
[
0.26080367,
-1.54308414,
-3.69353319
],
[
0.17860669,
-1.70033152,
0.57253161
],
[
1.57179335,
-1.9620106,
0.28432563
],
[
2.04128645,
-0.24044484,
0.55924992
],
[
4.43008792,
2.6342496,
-4.41201699
],
[
-3.40435813,
0.55857436,
6.96879812
],
[
-0.0728252,
1.61208928,
-3.42235471
],
[
-1.87074827,
-2.20591411,
-2.30441025
],
[
1.25092441,
1.88600575,
3.01515698
],
[
-0.01757355,
2.75086653,
-1.95616319
],
[
-1.38391141,
-2.65277177,
0.29085843
],
[
2.77361483,
0.58062395,
0.19096774
],
[
-2.27372955,
-1.50834377,
2.62823988
],
[
0.77157789,
-0.75504916,
-1.26052139
],
[
-1.76931767,
0.90816333,
-5.19031542
],
[
2.37293483,
1.42843549,
-4.27253271
],
[
1.45318041,
2.25634598,
2.75923142
],
[
-1.50875635,
-1.16342984,
1.41134803
],
[
4.97283618,
-0.96277358,
-1.86504087
],
[
3.24990622,
-0.96919613,
4.00589253
],
[
-0.49969573,
-0.9591604,
-2.60334578
],
[
-5.04538506,
-2.11554919,
2.34314901
],
[
2.28488586,
-3.49081762,
0.85199815
],
[
3.80442256,
0.69431825,
1.38368255
],
[
-2.10827694,
-0.16731057,
-0.65925311
],
[
1.52769422,
1.41978199,
1.02332593
],
[
-5.2712467,
-2.65186304,
-3.11866912
],
[
-1.88795102,
0.47485503,
1.28751324
],
[
-1.25286821,
2.76552984,
-1.99966504
],
[
-0.57703682,
-2.35362059,
0.8280832
],
[
-2.84247457,
-1.29510927,
3.04071706
],
[
-1.38651857,
-1.1725531,
1.50637679
],
[
-4.26208571,
-0.13219544,
1.34051815
],
[
0.04232463,
1.74923194,
1.01165684
],
[
0.5459055,
-0.10356047,
-2.34627535
],
[
2.60221153,
-0.39421438,
1.02209062
],
[
-0.28743499,
1.05511042,
-0.62753241
],
[
1.8620653,
1.0874441,
-3.35960637
],
[
-1.05226037,
-5.73005862,
1.65062151
],
[
0.84009607,
0.39828762,
0.30553643
],
[
-0.18546205,
-0.71536604,
-2.26416546
],
[
-6.28037724,
1.87644738,
0.12988811
],
[
-1.13966436,
1.07394573,
-3.70625283
],
[
6.14080263,
-0.75941172,
3.34466479
],
[
-0.76107191,
2.38740174,
2.80693655
],
[
1.21941409,
-0.10788696,
-1.74670555
],
[
-2.01183402,
2.22357126,
-1.88770529
],
[
-0.63682609,
2.37670657,
-1.16470409
],
[
-0.15148289,
-0.06847501,
-1.84133238
],
[
-2.35912204,
1.83855183,
5.38607498
]
] |
[
[
0.2248019259076184,
0.0024390070041396526,
0.01389845520831607
],
[
0,
0.18704141360542817,
-0.02719593422742822
],
[
0,
0,
0.23318187592417527
]
] | true
| null | null | null | null | null | 7.775976
| 3.687002
| null |
CO_5855755560254445864949270
|
5855755560254445864949270181088577473533414663645506883037124899709234305269809085191157067227622196202658969538867193219017265533687177931974423435804664
|
12171044302522248223993116569790777734319844451918027973996296657564851249715263919448747784208264685722401038215749503876513349921694564367144468728088370
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.296811687017,
0.57286633502,
9.376750260556
],
[
6.375552483012999,
3.8224983435319997,
7.944168617681999
],
[
5.09219770085,
7.855526482701999,
1.7131746356059998
],
[
6.633181681714999,
1.3888937334909999,
0.38532868377499996
],
[
0.786694222887,
8.500081435628,
7.842816069956999
],
[
8.753429729517,
6.34358272367,
7.950774252261
],
[
1.8088004100049997,
8.566818190129998,
0.835211144101
],
[
7.710429324867999,
3.9988943021179995,
3.442603479332
],
[
5.101024113864,
9.222373083899999,
6.752517809703
],
[
7.849053149816999,
8.345279003526999,
5.689265795750999
],
[
5.490095045555,
6.817988247990999,
4.9869989538779995
],
[
1.757335051039,
1.84267909379,
1.03346523256
],
[
5.937199170307,
4.331491310713,
5.1926808374430005
],
[
1.567661672448,
0.16259878192599997,
3.1170940614869997
],
[
1.9736955713339999,
6.516321485428999,
8.479744775236
],
[
2.1917193129249997,
7.188905497241,
3.172008714618
],
[
3.7007524346889995,
7.412344158164999,
6.3457846018629995
],
[
1.411337770866,
3.9962199178749995,
6.0981914316629995
],
[
9.174347568977998,
1.680590618398,
4.7317795360309995
],
[
0.057702438826,
8.063249592402999,
4.338493850373999
],
[
4.305087672639,
6.144771078072,
8.975006716604
],
[
5.831187712928999,
2.335474553577,
2.692462324473
],
[
7.386082271905999,
3.8605067301939995,
1.054671304084
],
[
2.234367708998,
3.0361632252429995,
2.880009425839
],
[
7.256955818561999,
6.63615846983,
3.3219348842829994
],
[
5.170416352367,
3.9736530289269996,
0.497142515447
],
[
4.75983694528,
2.1980319937529997,
7.835671778481
],
[
2.8238379066149997,
3.555787578549,
8.83803666283
],
[
8.441944291236,
3.8070001450919997,
6.518693465799999
],
[
3.977234624786,
1.069800947805,
1.201705736723
],
[
0.6901612368719999,
3.3138266804649996,
8.277691738135
],
[
2.5766416414969995,
9.302803063731,
5.261676170863999
],
[
6.937248775011,
9.141262695357,
3.6909904596959997
],
[
4.441396217943,
8.814912216743,
8.993954209208999
],
[
8.732431560655,
5.8481979307289995,
5.145071127844999
],
[
0.818210376422,
4.887574230837,
3.4357615917279998
],
[
2.9149937737809997,
0.822897636438,
7.767063900020999
],
[
8.408273510113,
8.303972524636,
1.5860894083979997
],
[
3.198752557048,
4.92672608214,
4.837063334091999
],
[
6.170191903561999,
6.6428302552559995,
7.286345694872
],
[
6.843446873964999,
6.161138687644,
0.673878678389
],
[
4.905784614004,
4.734671273057,
3.1646943209639997
],
[
6.682218359583999,
2.175578506257,
5.08274757985
],
[
4.359936174923,
0.031544503897999995,
3.61051322926
],
[
3.716704238937,
2.342174689366,
5.608410560474999
],
[
8.10470727323,
0.9620223177999999,
7.361530857548
],
[
3.049894251056,
5.290546290518999,
1.8607760755049998
],
[
0.7335278421409999,
1.40079143583,
6.522898769645
],
[
1.5388955041239998,
6.499320717749999,
5.636704222749
],
[
6.9343570379849995,
8.437464933882,
8.99264064239
],
[
4.2263965150719995,
4.590169472845999,
7.086995392376999
],
[
0.18872836649099997,
6.2085026940959995,
1.5248053737129998
],
[
8.684859651540998,
1.7047451276739998,
2.4205067423349997
],
[
0.7144952984469999,
4.088093994237,
0.805348761741
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_33_of_40_of_AIMD_NVT_simulation_at_6000_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_8093439364067419973975268
|
8093439364067419973975268221848113625961765615912538186428196879481123015554193743858560059140582872936138219513069076904644395719040172816156882416878705
| 2025-04-16T21:40:11
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -514.868358
|
[
[
6.97232276,
-4.88809126,
0.35673501
],
[
0.35793803,
-0.04052134,
0.3334864
],
[
-1.21495875,
0.15396178,
-2.16588769
],
[
5.41862746,
0.41990338,
0.05844152
],
[
-0.06241009,
0.43552796,
-0.67527587
],
[
-1.77870637,
-0.0102717,
1.70626084
],
[
-0.66154804,
0.35609357,
-2.60695033
],
[
-0.00561135,
-0.86614653,
-0.2943874
],
[
-0.17659477,
1.3022816,
-2.39835863
],
[
1.04919097,
1.38489965,
-2.1361795
],
[
1.15765822,
-1.96917951,
2.69313167
],
[
-0.83767038,
-3.11527959,
3.06875221
],
[
-2.72329725,
4.20521602,
3.1083683
],
[
1.57722276,
0.90872763,
-3.17165425
],
[
-3.47624047,
4.55284494,
2.00466729
],
[
5.3726699,
0.1460358,
1.73510351
],
[
-0.30539123,
-1.79525446,
0.5126239
],
[
0.53168223,
5.63461175,
-0.11489344
],
[
-0.5735886,
-1.21168549,
1.0409576
],
[
-6.10340671,
-4.45415607,
3.45055049
],
[
4.62142174,
3.86758606,
-2.8932109
],
[
3.58504703,
3.22715508,
-0.67769064
],
[
-2.65465841,
5.96307178,
-4.73073451
],
[
-1.59174766,
1.18020326,
0.20877666
],
[
-3.35568741,
-4.05755772,
0.72618851
],
[
1.26114889,
-4.17408167,
3.20496558
],
[
3.07229346,
3.60972276,
-0.42541585
],
[
1.65838679,
-6.08866337,
-4.05717036
],
[
0.17800049,
-1.49010041,
-4.67765106
],
[
-2.04148377,
0.69987804,
1.44020145
],
[
0.02026832,
-1.38064067,
1.96259884
],
[
1.28243122,
1.5974847,
1.55112247
],
[
-3.13771686,
-0.68121627,
2.23394906
],
[
-4.77262465,
0.92941956,
-1.97907075
],
[
-1.79203875,
1.32781975,
-1.1510857
],
[
-3.92878891,
0.18609144,
1.36750839
],
[
1.08915223,
-1.01686305,
0.17860978
],
[
-4.1529644,
1.55065853,
-0.93048345
],
[
4.54338366,
1.36521794,
1.38480255
],
[
3.41509872,
-3.5271235,
-2.84223815
],
[
-0.61380925,
-0.02641093,
0.75449985
],
[
0.65442802,
-1.71157159,
-3.76436469
],
[
4.76957281,
-5.42357047,
-0.44100236
],
[
1.17024156,
-0.14620864,
1.56034845
],
[
3.25826574,
-5.08731127,
3.08813667
],
[
-9.71341323,
5.07072285,
-2.66617434
],
[
0.7344041,
-2.16112233,
-0.11147413
],
[
-2.34233547,
3.36363013,
0.31997392
],
[
0.45695499,
0.1178371,
-3.16167258
],
[
0.20363404,
-0.14226377,
0.56438019
],
[
-2.35605789,
3.74208974,
2.84342757
],
[
2.40511491,
-3.75951168,
-1.54802394
],
[
-0.54768013,
1.26270774,
5.20577626
],
[
0.10386974,
0.66340274,
0.95670558
]
] |
[
[
0.2666083092553887,
-0.006203766720199042,
-0.017916944753360864
],
[
0,
0.252387292855447,
-0.02042385937679013
],
[
0,
0,
0.26377938269313683
]
] | true
| null | null | null | null | null | 11.277017
| 4.163811
| null |
CO_8873596313093959805169590
|
8873596313093959805169590803134950265931547069519042573411096139377563195718036429868321887730150927596446024259605290524600002566103436525194996197286862
|
503170833568096550086657561434018626851443325875177527162892693960626180282787902497186854033959886509059907432942984203359401723343719103643530912577497
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.244042211353,
0.884304522696,
7.373438010008
],
[
6.651099111130999,
3.6637457608529997,
0.333627071784
],
[
4.671270411268,
7.888554655596999,
2.8053534699389995
],
[
5.775762753263999,
7.672137434575999,
0.7227641543219999
],
[
0.8096107663119999,
7.972802484311999,
8.306996563356
],
[
6.76071106461,
4.641483629875999,
7.300908331332999
],
[
2.31849268614,
8.413603378357,
1.082086105105
],
[
8.119799116466998,
4.8172653305969995,
3.185238884018
],
[
4.8911652768169995,
9.288892485619,
7.062973184795
],
[
6.991473569308999,
9.438431200322999,
5.801674985046
],
[
5.833644744389,
7.666958768268,
4.75104833275
],
[
1.121285207013,
1.803064186558,
0.29449412072299996
],
[
6.193807755941,
5.033474648956,
4.782375483865
],
[
1.490718787266,
1.0207075692099998,
3.276555403241
],
[
1.84513612525,
5.60307124211,
0.227521113196
],
[
1.891073163431,
7.964590329162999,
3.3064839364479996
],
[
3.163749308864,
7.493057641626,
5.850796714004
],
[
1.6179079658049997,
2.3379693855209998,
6.01679753949
],
[
8.594856699136999,
2.183620559228,
2.3376008308019998
],
[
0.5865123097439999,
8.490291110271999,
4.944199355868999
],
[
4.415748589549,
4.935561945275,
8.971349519776998
],
[
5.636458519602999,
1.8623069951069997,
2.35912820644
],
[
9.354353473786,
3.8213737791329994,
1.1483220031939998
],
[
3.6963959289079997,
2.943552039443,
3.4254042591119997
],
[
7.763860309001999,
7.662819615269999,
2.84514792947
],
[
3.7799066481849994,
3.5553812233459996,
1.002610587495
],
[
4.706188608362999,
1.142283375875,
8.923324004854999
],
[
2.185548383912,
3.6729123782229998,
8.633762847294
],
[
8.943178709076,
4.81474214829,
6.212726898182999
],
[
3.9139566145699995,
0.5996385278129999,
1.519144751234
],
[
9.235272499065,
3.6533033771479997,
8.094397191219
],
[
2.449650915499,
0.23284153131899998,
5.642733399947
],
[
7.485998401238999,
0.362393240108,
2.8555619628119997
],
[
3.862689708145,
7.536150193386,
9.036243500684
],
[
8.572261459825999,
7.064447403670999,
6.4398700065389995
],
[
1.566196903693,
4.714561415569,
4.688734234876
],
[
2.4061047579309998,
0.8108014815579999,
8.090239137979
],
[
0.11576398225,
8.699743592115999,
1.267365177431
],
[
3.578694671853,
5.536750292931999,
4.37984757987
],
[
5.150627798993,
6.914426732796,
7.307457265186
],
[
8.418148886557999,
6.129660334593,
9.290423405220999
],
[
5.714828373056,
5.588933861094,
2.513751086242
],
[
7.199253379736,
3.1189557353239996,
4.858288305858
],
[
4.337879592509,
0.399135310556,
4.114648834246999
],
[
4.8907022208879996,
2.5347965057089996,
5.273715625018
],
[
7.462231346924,
1.8893059908039997,
7.580471260875999
],
[
3.0370420864959997,
5.995827720991,
2.146557184666
],
[
9.140062529989999,
1.2052684323399998,
4.858222155010999
],
[
1.6491689660729998,
5.882615271411,
7.3562765902719995
],
[
7.32337126895,
8.222172277259999,
8.124921082049
],
[
3.831239705457,
3.9710825960149996,
6.460584671771
],
[
0.23405114680699998,
6.473493537056999,
2.663544954213
],
[
7.602745196073,
0.6860598843579999,
0.061690389888
],
[
1.646636333645,
3.5168530800289997,
2.518806900977
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_15_of_40_of_AIMD_NVT_simulation_at_6000_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_1608709775653056351469560
|
1608709775653056351469560360234363163075684641558645382958036856849559038126723979574219418517782194840539358865138847424028790766248834317278942801800738
| 2025-04-16T21:43:16
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -559.822092
|
[
[
1.02439782,
-0.47003182,
-0.54894195
],
[
0.55545169,
0.89699599,
1.22499779
],
[
-0.20476279,
-2.54782784,
-0.60589444
],
[
-0.03507851,
2.80369882,
-1.87167831
],
[
-0.24495505,
-0.68692185,
3.04245793
],
[
-1.9045805,
0.48284753,
-0.49400744
],
[
-3.04353582,
-0.17207523,
-1.97720279
],
[
-2.35665129,
-0.4639821,
-0.31161346
],
[
-1.49647519,
-2.48296787,
-1.00986967
],
[
-2.55828785,
2.04660348,
-0.38609155
],
[
-2.44088071,
-0.61332184,
0.99640293
],
[
-0.41971545,
0.84306918,
1.68787743
],
[
0.99225407,
-1.21642519,
-1.54532827
],
[
-1.69516186,
2.06062439,
-1.45478151
],
[
-2.80637912,
-0.51336592,
-0.15338055
],
[
-1.35418842,
1.14983126,
3.02556609
],
[
-2.0219627,
-2.37013525,
0.1242302
],
[
-2.77893073,
-0.11296979,
-0.31082753
],
[
-1.36837103,
-1.90635336,
1.4537952
],
[
0.38449304,
-0.9795472,
0.81803696
],
[
-2.33736832,
-4.09293563,
-0.20663443
],
[
0.27731827,
-1.074901,
-3.30255524
],
[
-1.08944947,
-0.6469849,
1.18438052
],
[
-1.26490993,
0.3930553,
0.84412443
],
[
-1.13635767,
2.86328687,
1.79539624
],
[
3.06376245,
-2.08206281,
0.21025293
],
[
0.05983893,
0.26626265,
2.15807613
],
[
1.83362519,
-3.18994939,
0.64125921
],
[
-2.30455814,
-0.839861,
-3.38152394
],
[
1.23266312,
-1.98467548,
-0.56164265
],
[
1.68029635,
2.68076397,
0.79565438
],
[
0.64950681,
0.57579461,
-0.3759975
],
[
-2.08937716,
3.63712252,
2.87742049
],
[
1.7178165,
-1.26364461,
-0.08717316
],
[
0.9873192,
0.64609409,
0.96845151
],
[
-0.96771653,
1.35723998,
1.18027788
],
[
0.54061861,
0.27842926,
2.41430346
],
[
6.13251995,
-2.6103682,
-3.05753304
],
[
1.87569478,
2.40561794,
-2.26645276
],
[
-0.05224721,
1.04550917,
2.30096181
],
[
-0.30066226,
-1.72619254,
-0.97705755
],
[
2.04656126,
0.41490074,
0.48992825
],
[
1.70619091,
-1.42297908,
0.09949814
],
[
3.50956963,
2.34294072,
0.20057747
],
[
-0.52572487,
-1.76299271,
0.72595397
],
[
-2.95045308,
0.82880064,
0.61797309
],
[
1.70152577,
1.5640888,
-3.74816707
],
[
0.82544888,
4.9341492,
2.83892027
],
[
2.05884099,
-0.26402369,
-0.36802772
],
[
2.96088622,
-0.83641368,
-1.92092516
],
[
2.5964825,
-0.17061161,
-2.047066
],
[
2.29602811,
2.01110553,
-0.48170339
],
[
-1.23899279,
1.20807346,
0.03149511
],
[
0.27862339,
-1.23238449,
-1.29619274
]
] |
[
[
0.11336905534753389,
-0.0021954758010659394,
-0.005935643971169349
],
[
0,
0.11634518166101054,
-0.0020486630234069136
],
[
0,
0,
0.10315103082547739
]
] | true
| null | null | null | null | null | 7.332826
| 2.901159
| null |
CO_1074291312827871450949864
|
10742913128278714509498646703380745889922970480510079840155166649404811301592178851851351614862853391097951166629283609639635695324529565624965448051925674
|
11910598804672471205413274732735057853941700522239526451063946959981562554266671069609130966666379130849326419873483414978787049690010297576302062092518795
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.408937372681999,
9.34834319683,
0.06154863807299999
],
[
9.381078415973999,
9.400649616565,
3.143044093753
],
[
0.125629908574,
0.129863562782,
6.337591346956
],
[
9.313774654211999,
2.903776480154,
0.20089067221799997
],
[
9.336710097879,
3.226611513756,
3.0992994836439998
],
[
0.072283975529,
3.200888284394,
6.434851992287999
],
[
0.562159347927,
6.22555071238,
0.17435473245
],
[
0.20192073540699998,
6.293534882853999,
3.174692548982
],
[
0.15179729362299998,
6.475941118395999,
6.407635643808
],
[
3.1586840440079995,
9.135016165376,
9.336086389893
],
[
3.3007855134849997,
0.23218947297,
2.9356328380449996
],
[
3.0465111077379996,
9.249249228023999,
6.166723709155
],
[
2.98104066945,
3.1921185721059997,
0.155662393112
],
[
3.370158851746,
3.079539280633,
3.303781201842
],
[
3.4556068458279996,
3.299093941826,
6.385711363087999
],
[
3.438955732626,
6.125114826391999,
8.955775720369
],
[
3.1600070609479998,
6.509167743831999,
2.9096922559
],
[
3.4442383502649996,
6.260157055481999,
6.220012941473999
],
[
6.395293785781999,
0.08506053912099999,
9.326711869860999
],
[
6.1343097941249995,
0.236838932502,
3.0911440292209997
],
[
6.39820442305,
0.265567300342,
6.159021860539999
],
[
6.357020795731999,
3.2088169359129997,
0.42558619923499996
],
[
6.404753356902999,
3.1465122881599994,
3.1367219628039997
],
[
6.4732667341529995,
3.1152985384969996,
6.299564060051999
],
[
6.3544031122149995,
6.11857534266,
9.197944521115
],
[
5.893237207415,
6.669857601315999,
3.060072031373
],
[
6.346644562873999,
6.466944603204,
6.0778358710289995
],
[
1.4353127278429998,
1.7296839969929998,
1.680628418882
],
[
1.66000825486,
1.779892489866,
5.149531584957
],
[
1.458758478044,
1.6804677668249999,
8.070705737872
],
[
1.4215439015459999,
4.480973324691,
1.626195721922
],
[
1.5538172451830001,
4.680238576097,
4.719853483329
],
[
1.7955135398789999,
4.451696849833,
7.6407441326139995
],
[
1.4274029765660001,
8.072491810740999,
1.587355724612
],
[
1.4673486380329999,
7.85125502801,
4.590273424176999
],
[
1.7269623621449999,
7.705657013762999,
7.7331852162359995
],
[
4.639262851441,
1.5777827520389998,
1.3005918028669998
],
[
4.281074915177999,
1.6653570233459998,
5.069337858150999
],
[
4.375802928082,
1.3429944957939999,
8.102325842737999
],
[
4.60164191974,
4.685303840953,
1.398098151345
],
[
4.808996474721999,
4.884947097198999,
4.682308152596
],
[
4.851701571521,
4.519718820791,
7.823547273238
],
[
4.586332723719999,
7.996295485117999,
1.3655046840160001
],
[
4.362147503237,
7.860525596710999,
4.591936645473
],
[
4.956390011959,
8.100587020474,
7.609209078837
],
[
7.988300682751999,
1.3616584847689999,
1.621990418077
],
[
7.885048660705999,
1.553779444699,
4.920271649497
],
[
7.894829535940999,
1.190261640192,
7.753332874207999
],
[
7.585101820165999,
4.926404778026,
1.838832894543
],
[
7.667951030973,
4.850491956032999,
4.966851295905999
],
[
7.810978612307999,
4.57442557126,
8.172313438864
],
[
7.584213508792,
7.657083391822999,
1.5777449515549997
],
[
7.986439008914999,
7.816610884424,
4.664532474995
],
[
7.94792976584,
7.831343623062999,
7.993432098455
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_19_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_8315859365852393976366344
|
8315859365852393976366344975549454838233093424677113758856862799303927336863384845385754654802891189783873678019824683574133158411573446132684303973078578
| 2025-04-16T21:09:01
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.656922
|
[
[
0.84054909,
0.65715738,
0.55049859
],
[
0.15574844,
0.59097983,
-0.45202524
],
[
0.9658862,
1.13786708,
0.21282326
],
[
1.27872903,
-1.16990314,
-1.49743919
],
[
0.00997196,
0.06914589,
0.52551745
],
[
0.51494593,
0.22602667,
1.30300317
],
[
-0.34532796,
0.56109081,
0.44061478
],
[
0.10216934,
-0.22048967,
-0.77292765
],
[
0.00254482,
-0.97675524,
0.19454933
],
[
0.04370623,
0.30573338,
1.14452249
],
[
-0.10369751,
0.73767194,
1.55521387
],
[
-0.4453194,
-0.42558065,
0.13578751
],
[
0.56383155,
1.93052,
0.09685977
],
[
0.21172859,
-0.45238686,
-0.35431211
],
[
-1.47676138,
0.33776163,
0.54854373
],
[
0.34338386,
0.55476389,
-0.20640294
],
[
-1.18128986,
-0.6004494,
-0.11708411
],
[
0.22008193,
-0.96049936,
0.846983
],
[
0.56163337,
-0.18441929,
1.19113593
],
[
0.86406748,
-1.06289113,
-0.27153988
],
[
0.05475544,
0.00965388,
0.17798797
],
[
0.08921312,
-0.20469028,
1.24821095
],
[
1.46730169,
-0.30864496,
1.31611794
],
[
1.30952872,
-0.30086778,
0.42742319
],
[
-0.53191063,
-0.58375807,
-0.58964436
],
[
1.16160228,
-0.25072506,
1.56704921
],
[
1.25636872,
0.4979205,
0.55033604
],
[
0.05639857,
-0.2320431,
-1.24835887
],
[
-0.08553547,
-0.69288179,
0.84929407
],
[
-0.57026158,
-0.74992504,
0.13638564
],
[
-0.34421307,
-0.66280638,
0.12812404
],
[
0.61911593,
-0.29833047,
-0.09790517
],
[
-0.74820096,
-0.42709925,
0.25059246
],
[
-0.80471933,
1.08448493,
-1.25476168
],
[
0.06384137,
0.99861737,
-0.14218487
],
[
-0.25735477,
-0.63632708,
-0.27897723
],
[
-0.20831849,
0.75088068,
-0.77965426
],
[
0.42277293,
-0.57151231,
-1.60458086
],
[
-0.45797848,
-0.93549383,
-0.44698673
],
[
-1.71423723,
0.60148505,
-1.8132828
],
[
-0.70907293,
-0.28890223,
0.29151665
],
[
0.13980537,
-1.27606861,
-0.44037699
],
[
-0.92734321,
0.18675825,
-0.7154955
],
[
0.05968867,
0.63201376,
-0.43912698
],
[
-0.17049992,
0.81623551,
1.07777345
],
[
0.33040825,
-0.92087817,
0.46780212
],
[
-0.39331694,
0.85202991,
-1.07951746
],
[
-0.57071929,
-0.1441515,
-1.53626846
],
[
-0.3671539,
1.14977469,
0.34596931
],
[
-0.18301558,
-0.1219624,
-0.2934994
],
[
0.66460513,
-0.20258121,
0.07258249
],
[
-0.21390601,
0.28978343,
-0.86661999
],
[
-1.118449,
0.48606303,
0.27077328
],
[
-0.44578107,
0.39860474,
-0.62501896
]
] |
[
[
0.04144254081478606,
-0.0005688074511691189,
0.0015439745954879934
],
[
0,
0.04185311352659578,
-0.0002274156265106824
],
[
0,
0,
0.043262321457037706
]
] | true
| null | null | null | null | null | 2.566786
| 1.189827
| null |
CO_1107167458335298485102182
|
11071674583352984851021821248855708974512522480825683172319316990792457713415476331257984209154583205448841781107117188141615303696970032642270787932534548
|
8201071558556911058415650269519477572613810528969646036210288882630344015054366267811430428394812844719572695125765758105948777297332890409190124432913074
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.394072332349,
9.392702064804,
9.44747496612
],
[
9.428631424846,
9.387485598011999,
3.1867225530149996
],
[
9.382354182309,
9.376438406562999,
6.302531398046
],
[
9.362745181233999,
3.220147630992,
0.089502095991
],
[
9.405714881421,
3.1213277156949997,
3.127073389263
],
[
9.399865256521998,
3.145009718921,
6.2217139632539995
],
[
0.063259109974,
6.244951810792999,
9.423670111321
],
[
0.00510306534,
6.266592587882999,
3.197590192165
],
[
9.441285136865,
6.340303531683,
6.297258230528
],
[
3.1368448143769996,
9.383686649369999,
9.335434331543999
],
[
3.143034643632,
9.388969267009,
3.0317500187359996
],
[
3.144111957426,
0.069940345521,
6.249544569598999
],
[
3.0772429012299995,
2.985094771359,
0.019741302769
],
[
3.1046199017669998,
3.1810808307779994,
3.1788411521009996
],
[
3.213182891815,
3.199045510799,
6.272886368468999
],
[
3.1661968902029995,
6.236834156853999,
0.019694052163999998
],
[
3.254961876756,
6.3239737225949995,
3.1540534847179997
],
[
3.12203647477,
6.388688151202999,
6.230020619613
],
[
6.252578058439999,
0.02494831944,
9.354098320519
],
[
6.239234487588,
0.084880986822,
3.1830370058249997
],
[
6.291011700547,
9.448032523258998,
6.2961809167339995
],
[
6.263143293717999,
3.1959175207479995,
9.337135353324
],
[
6.19880686995,
3.1448207165009996,
3.0561218807949997
],
[
6.2170361533589995,
3.198884858742,
6.246435479789999
],
[
6.3709219237229995,
6.35586788097,
0.018777390427
],
[
6.279624304742,
6.322508953839999,
3.0465583583429994
],
[
6.224870303667999,
6.283527204715,
6.2307104784459995
],
[
1.5360132172189997,
1.5420990951429998,
1.6598098023189998
],
[
1.566395356234,
1.6122378932049999,
4.67554186596
],
[
1.599943285784,
1.6486114089339998,
7.854250716366999
],
[
1.640550455721,
4.739538085372,
1.585238897508
],
[
1.5422597472,
4.743318133772,
4.7323276430489996
],
[
1.6393880908379999,
4.772037051490999,
7.843449228064
],
[
1.6680503078309998,
7.767857710184999,
1.6681920596459998
],
[
1.592884045397,
7.8314003237889995,
4.750415174643
],
[
1.6051030518499998,
7.933121426233,
7.905980678721
],
[
4.7017943020979995,
1.4956044998229998,
1.6260256197439997
],
[
4.680852833962,
1.627953444428,
4.8436689686709995
],
[
4.758750181365,
1.6651680209259998,
7.913257271890999
],
[
4.841533241325,
4.6701647471109995,
1.6614919238569998
],
[
4.760800857621999,
4.763361840412999,
4.705158545174
],
[
4.707247021914999,
4.849698145869,
7.927725407142
],
[
4.830438799271,
7.867745489155,
1.5815249999549998
],
[
4.742807827238,
7.881004008918,
4.728330241865999
],
[
4.75010332065,
7.855980088509999,
7.787816365736999
],
[
7.819805025322,
1.604602195437,
1.580012980595
],
[
7.872980856188999,
1.502597589363,
4.834606302632
],
[
7.930721095499,
1.595624580487,
7.997930356051
],
[
7.920864619296,
4.662680251278999,
1.5693248937439999
],
[
7.867490335888,
4.714466914359,
4.7270828258940005
],
[
7.829774902976999,
4.754440926189,
7.854080614188999
],
[
7.934576744867,
7.848854697275999,
1.6497076229699998
],
[
7.937033776327,
7.825607399616,
4.726402417181999
],
[
7.917935081785999,
7.841020546966999,
7.934425542931
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_28_of_40_of_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_1694973223415368015264098
|
1694973223415368015264098652473936272360771356675131659871109243025154883938444945063514988586402969694816433266827573461228040558009677446701255874243196
| 2025-04-16T17:54:49
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.460406
|
[
[
0.20537309,
0.20712896,
-0.03412904
],
[
-0.06222401,
0.21859465,
-0.17437535
],
[
0.02178033,
-0.07894479,
0.10618286
],
[
-0.04404499,
-0.06828127,
0.06712084
],
[
-0.12191178,
0.0467729,
0.09919845
],
[
-0.11307068,
-0.1524877,
-0.17276809
],
[
0.08093589,
0.07727239,
-0.08810726
],
[
0.02355563,
-0.24750431,
-0.01417656
],
[
0.02273538,
0.01007446,
0.0115956
],
[
-0.16530485,
-0.03021637,
0.20136651
],
[
-0.0037878,
0.29051664,
0.0059422
],
[
-0.1853855,
0.04959114,
-0.06265063
],
[
0.08502805,
-0.17289497,
-0.2180831
],
[
0.036703,
0.06764781,
0.23435167
],
[
-0.07098681,
0.04299965,
0.0713094
],
[
-0.09586848,
0.2268442,
-0.0216107
],
[
0.14669108,
0.00322412,
-0.08245438
],
[
-0.09320975,
-0.06965856,
0.18276715
],
[
-0.11640098,
-0.1692592,
0.18378564
],
[
0.1928125,
0.08533366,
0.05090134
],
[
0.10875664,
0.00320343,
-0.05990927
],
[
-0.00629153,
-0.01009167,
0.0152718
],
[
-0.04470499,
-0.22819044,
0.0843157
],
[
0.05399847,
0.11485466,
-0.11961403
],
[
-0.00007254,
0.05505377,
0.08020442
],
[
-0.00416206,
-0.0786793,
-0.10617915
],
[
0.13237149,
-0.11549684,
-0.2284639
],
[
0.14940385,
-0.05267898,
-0.11876603
],
[
-0.03009645,
-0.13496497,
0.04972101
],
[
0.04023535,
-0.01083614,
-0.09727146
],
[
-0.16029549,
-0.20630213,
-0.03526369
],
[
0.14062933,
0.05270639,
0.07530785
],
[
-0.04804435,
-0.00688599,
-0.01368445
],
[
0.0065709,
0.17102189,
-0.03404843
],
[
-0.22698022,
-0.0772159,
-0.14739831
],
[
0.04702814,
0.01415852,
-0.05210232
],
[
-0.09394482,
-0.02720824,
-0.23982236
],
[
0.21183412,
0.11168476,
-0.15018018
],
[
0.12389976,
-0.07776992,
0.21696889
],
[
0.0054266,
-0.08870366,
0.0383321
],
[
0.05202216,
-0.07386896,
-0.08550375
],
[
-0.08432207,
-0.09224939,
0.24068908
],
[
0.02161821,
0.01024538,
0.03794491
],
[
-0.01327228,
0.02141093,
-0.12456458
],
[
0.04123249,
-0.00184727,
0.0487054
],
[
0.03198646,
0.09221567,
-0.17979574
],
[
-0.14970663,
0.04024831,
0.02868835
],
[
-0.03298083,
-0.0045767,
0.13847586
],
[
0.10946598,
0.11521684,
0.10745719
],
[
-0.2566046,
0.1970992,
-0.12667479
],
[
0.03249551,
0.00844492,
0.11734655
],
[
-0.22831619,
-0.28857103,
0.28508024
],
[
0.09104522,
-0.02185452,
0.14720184
],
[
0.23635501,
0.25367397,
-0.13863532
]
] |
[
[
0.0019087471133319887,
-0.00012536071079336525,
0.00008161397333004947
],
[
0,
0.004840652334651768,
0.026874465299899602
],
[
0,
0,
0.004274403902224261
]
] | true
| null | null | null | null | null | 0.465481
| 0.193334
| null |
CO_9099540175912553805703799
|
9099540175912553805703799184373677269785079717380651198455467518816940806201846053013558553101891013844948814279112273667215838027419601112928472745432601
|
7440362468422810758490735499429189162013046523785539492792211897349860296264475110105073356671377218936181224840427250800221211131526075848952139323003942
|
[
[
9.510465,
0,
0
],
[
-0.379811,
9.495273,
0
],
[
0,
0,
9.502866
]
] |
[
[
9.116568454555999,
9.480783213401999,
0.0017295216119999999
],
[
-0.376589474149,
9.479643780641998,
3.181901639976
],
[
9.508069684472002,
0.008764136979,
6.333147034235999
],
[
-0.126546735564,
3.1669963847819997,
9.500366746242
],
[
-0.115188961427,
3.1609953722459996,
3.1596174192059996
],
[
-0.114105968793,
3.177906453459,
6.345738331685999
],
[
9.250104667781999,
6.3204620055389995,
0.0037821406679999997
],
[
9.249960278598,
6.346896845570999,
3.1691107823399998
],
[
9.252421909150998,
6.334097217566999,
6.336140437026
],
[
3.178821864425,
0.004605207405,
9.490312714014
],
[
2.7886337624119997,
9.469474343259,
3.1655091961259996
],
[
2.79809550503,
9.492804229019999,
6.341832653759999
],
[
3.0354458900009997,
3.179102857857,
0.015214088465999998
],
[
3.0443767485909996,
3.157691017242,
3.1514449544459997
],
[
3.045342258228,
3.1637490014159995,
6.32710321146
],
[
2.9252808395340004,
6.317926767647999,
9.499834585746
],
[
2.906166172106,
6.327403050101999,
3.171752579088
],
[
2.9184924943070003,
6.333328100454,
6.321591549179999
],
[
6.343597045404,
0.019427328557999998,
9.484221376908
],
[
6.323399841225,
0.0012818618549999999,
3.1614419694779996
],
[
6.331724642918001,
0.002867572446,
6.332633879472
],
[
6.209673592291999,
3.1682687513639998,
9.498418658712
],
[
6.219936097895999,
3.185369738037,
3.1653761560019995
],
[
6.212258615789,
3.1576150550579998,
6.334772024322
],
[
6.084090072431,
6.329254628336999,
9.497382846317999
],
[
6.085526319614,
6.343753910208,
3.1751451022499997
],
[
6.0758370548950005,
6.337762392944999,
6.347743436411999
],
[
1.50935494368,
1.5816750999749998,
1.591454471886
],
[
1.5239381022329999,
1.590619647141,
4.7488862319119995
],
[
1.516628307249,
1.583868508038,
7.930341237185999
],
[
1.403115192864,
4.7643101993879995,
1.5862373984519997
],
[
1.3875086415020002,
4.748377131294,
4.743906730128
],
[
1.402453835888,
4.749459592416,
7.920154164833999
],
[
1.2719954128039999,
7.901073634937999,
1.5862088898539999
],
[
1.284483792599,
7.918877271812999,
4.769611982658
],
[
1.2582301540579999,
7.909961210465998,
7.9279750235519995
],
[
4.695721295906999,
1.5866886041189998,
1.5999880455539999
],
[
4.675685845522,
1.5756740874389998,
4.75879772115
],
[
4.679055436476,
1.597000470597,
7.908218565137999
],
[
4.567767679944,
4.758185748302999,
1.5788536715699997
],
[
4.564110435231,
4.753798932176999,
4.748895734777999
],
[
4.570160716545,
4.75542262386,
7.897584858083999
],
[
4.441254823631,
7.913635881116999,
1.5757652401199997
],
[
4.441169837168,
7.911243072320999,
4.758978275603999
],
[
4.428048920036,
7.918763328536999,
7.915735332143999
],
[
7.858035575941,
1.5781523536919997,
1.595426669874
],
[
7.871955691123,
1.575617115801,
4.748914740509999
],
[
7.863416903875999,
1.5829474665569998,
7.907809941899999
],
[
7.728791560097001,
4.7433921129689995,
1.576183366224
],
[
7.7557332187,
4.732016775915,
4.758199040592
],
[
7.734579939033,
4.742290661300999,
7.909216366067999
],
[
7.6206512202739995,
7.931695890363,
1.5597244023119998
],
[
7.602254775569,
7.911328529777999,
4.740590229894
],
[
7.584681836818,
7.895338490045999,
7.920401239349999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_4_strain_-0.0400"
] | 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_1712574863868338614925963
|
1712574863868338614925963624265118826336917635806896591152135140756905371278557720227218342344719085909484465824382766941939502729023514689965893747588240
| 2025-04-16T21:30:02
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -520.744194
|
[
[
-0.93656305,
-5.84222573,
-2.60050406
],
[
-0.76486953,
-3.30624448,
2.92099892
],
[
-3.60329141,
-2.20008462,
0.87160537
],
[
5.81736119,
3.43705639,
-0.02190042
],
[
-4.60558062,
1.28559061,
0.01593841
],
[
-2.36431179,
-2.72036002,
0.08780641
],
[
-0.90616027,
1.99356337,
4.57288282
],
[
0.01915572,
-0.38133323,
-0.46469038
],
[
0.48628327,
3.67246942,
-5.98384071
],
[
-0.51160397,
0.55638053,
1.476934
],
[
2.02875073,
0.02028492,
1.01294125
],
[
-1.8018151,
3.31458299,
0.4720624
],
[
11.79432784,
2.41563713,
0.40762074
],
[
0.43783865,
3.71251679,
0.8069754
],
[
-1.61951737,
1.4743492,
-0.16992275
],
[
-1.21028971,
-1.43659625,
-1.56934538
],
[
1.88981524,
-1.12241366,
-0.65312227
],
[
-3.18954655,
2.17928322,
2.41493168
],
[
1.84327414,
-1.53497704,
1.12959865
],
[
-1.85940096,
-1.24334269,
-3.02632609
],
[
2.9782713,
0.31620835,
2.77851837
],
[
2.4482704,
4.90380315,
4.51001217
],
[
0.00825143,
-1.48440956,
-0.3750208
],
[
0.25730573,
-0.38827689,
-1.12827788
],
[
-4.08520623,
-0.56843292,
-1.19144788
],
[
-0.29469921,
-4.68364343,
0.35157502
],
[
-0.00434912,
0.06034259,
-0.57651951
],
[
3.07935223,
2.2051031,
-2.33747295
],
[
0.12596287,
-2.01864923,
-1.07977488
],
[
-3.58101324,
-3.23540905,
-4.38647129
],
[
-0.60071167,
0.35981113,
0.04519789
],
[
1.18950407,
3.17636888,
-0.72349425
],
[
-2.4886979,
-0.90378809,
0.28396165
],
[
-3.96145076,
1.97100144,
3.25978335
],
[
0.59761717,
-0.31906437,
1.83716589
],
[
-0.30466701,
-1.21403157,
-3.18359869
],
[
2.35374104,
1.22826403,
1.11413056
],
[
1.82001704,
0.215976,
2.10070729
],
[
-6.25373153,
-8.3034184,
-6.39513636
],
[
-0.33407533,
-1.11488978,
-0.06338706
],
[
-0.90541136,
1.48065132,
2.12186135
],
[
1.79705042,
-2.94481513,
0.75251932
],
[
2.23667704,
-0.450319,
-1.27552186
],
[
0.07702939,
2.7007268,
-2.18999739
],
[
3.85730201,
0.4070048,
3.00428551
],
[
-3.91693805,
3.40477023,
3.55082427
],
[
-0.14383229,
-2.19016927,
1.35865578
],
[
3.4802137,
-0.24638059,
-3.83317005
],
[
-4.93208107,
1.44900617,
1.87188917
],
[
4.39632184,
0.12933639,
-1.27395424
],
[
-2.06243183,
2.8952409,
0.29681999
],
[
0.17325068,
-2.31856211,
0.16618857
],
[
-1.03468031,
-0.47471988,
0.52639606
],
[
3.08398211,
1.6812271,
-1.61789113
]
] |
[
[
0.23560219584999204,
0.0070215729364361485,
0.02177233118192808
],
[
0,
0.23010985506448853,
0.024714996764980884
],
[
0,
0,
0.26226667805836956
]
] | true
| null | null | null | null | null | 12.204658
| 3.898665
| null |
CO_9633957945848200196772917
|
9633957945848200196772917377344186676496139815938178417256309539763467967983167173580865151548785176702451649984677288146414860445150860087852196939854587
|
4685580062643620054595178690667161818849475216073802388403654874319370960853149464364507767717045419522176971424561947548548132746620784394860579606458714
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
1.086376460039,
1.3112515393549997,
9.053244268363
],
[
7.306531153327999,
4.410985728565,
7.082884589741999
],
[
4.868825190773,
8.730456485365998,
2.4411741569619996
],
[
5.969650885820999,
0.9053499421629999,
1.4812119655399998
],
[
1.395102462988,
8.101673784389,
7.444247766660999
],
[
0.37562340950799994,
6.045412505878,
8.030211969387
],
[
2.933005704407,
8.404219408204,
9.141470598019
],
[
8.048214449891999,
3.159005348122,
2.732700939691
],
[
6.111563352878,
9.098982854003,
6.5964112609039995
],
[
8.48677566526,
8.266077539426,
5.625600330574
],
[
4.348747231659,
7.811101463880999,
5.123761104989999
],
[
1.528613772476,
2.702942508662,
1.507379350589
],
[
5.55317460323,
5.728370396448999,
5.3548260135609995
],
[
1.8229283408999997,
8.966331505526,
2.0846872424789997
],
[
2.246964720291,
5.542543217105,
9.439678616295
],
[
2.9971058751499995,
7.1263834967049995,
3.3612095871589998
],
[
3.71285803969,
6.821796646754,
7.3705840734659995
],
[
0.7139093909449999,
3.3086763645199997,
6.233611665593
],
[
9.046024375918998,
1.0585269534519999,
3.5712007259
],
[
0.619975188205,
7.522853873138999,
3.8465111009929993
],
[
4.884947097198999,
6.94942998098,
9.432222470826
],
[
4.274894536043999,
2.707866021703,
2.617607916032
],
[
6.645523539740999,
3.611118037004,
0.8989522102459999
],
[
1.835988408122,
1.912836792094,
3.662611746333
],
[
8.029238606923998,
6.254033377073999,
3.5784489687069994
],
[
4.547785680161,
4.771640146408999,
0.29147008200299995
],
[
5.311695661317,
2.180832773533,
8.737978781682
],
[
2.29099283403,
3.1768944271749997,
8.534886231270999
],
[
7.725700720403999,
3.641537976503,
5.010142300207
],
[
3.627192692825,
1.3458484323359998,
1.117259455467
],
[
9.155211073953,
3.5378323486489998,
8.994804720099
],
[
1.8066552325379996,
8.906370487780999,
5.2272777304239995
],
[
7.104761619856999,
9.386918590752,
3.886749716211
],
[
5.541276900890999,
9.103944167527999,
8.715789897573998
],
[
8.843640584583,
5.881226103624,
5.726537072975
],
[
0.9886622088989999,
4.671582265261,
4.175772216875
],
[
3.1764313712459997,
0.513595176108,
7.200529146071
],
[
7.042154568231999,
7.583400798385999,
1.5680585775299998
],
[
3.8897643048099995,
4.8099320367009994,
4.891155826696
],
[
6.6011930221299995,
6.875709587058999,
7.161906501543999
],
[
7.415198094707,
5.651247958968,
9.224093005921999
],
[
5.185026239432999,
6.207841185625999,
2.540258675647
],
[
5.636789273837999,
2.19119955627,
5.8347315083039994
],
[
4.213979056077999,
0.570532155133,
4.608332605408
],
[
2.720519733722,
2.4416277627699996,
5.614250735252999
],
[
7.848741295823999,
1.2864260714879998,
8.00557550394
],
[
2.6786745979339996,
5.01385619776,
2.240132282808
],
[
9.148274685138999,
1.055351712796,
6.335342218158
],
[
2.2191341139459997,
5.919017137502999,
5.880460643823
],
[
7.737881926372999,
8.322088406593,
8.846277168341999
],
[
4.640992223583999,
3.77211029836,
7.195048075891
],
[
0.294116115883,
7.934151489422,
0.733197087906
],
[
8.627601368401999,
1.00520937077,
1.0771531419429998
],
[
9.015736738114,
5.112260307733,
1.690947951014
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_7_of_40_of_AIMD_NVT_simulation_at_6000_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_1744879190983530834079977
|
1744879190983530834079977449264336303721321989532576920229980650933329315920758769101406932753179893585803978270798513900062377721362038986661892930432730
| 2025-04-16T21:51:46
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.581867
|
[
[
-1.97277069,
0.64751747,
-0.36780309
],
[
0.52115589,
-0.63962231,
-1.00311638
],
[
0.61929896,
0.2176389,
1.50205392
],
[
-1.37871408,
0.93820844,
1.60251474
],
[
-0.15974326,
0.30871571,
0.4344413
],
[
-0.74615879,
0.22910568,
0.58560643
],
[
-0.3749127,
-0.06447278,
0.72807746
],
[
0.05828043,
0.9031216,
0.15872547
],
[
-0.90273383,
-0.34805694,
1.06605052
],
[
-0.17023292,
0.09729183,
0.93247962
],
[
-0.00070461,
0.05178342,
-0.05429489
],
[
0.10480468,
0.37577355,
0.34795971
],
[
-0.96426104,
-0.09556186,
-0.28181911
],
[
0.65346848,
0.7423097,
0.55889989
],
[
-0.58461743,
-0.28506503,
-0.36247999
],
[
0.00079399,
-0.86786139,
1.36847269
],
[
-0.98037993,
0.52510859,
0.60402489
],
[
-0.03957385,
0.92866672,
-0.07631385
],
[
-0.22469737,
-0.18505501,
0.39558845
],
[
0.19284005,
0.05430965,
0.39184663
],
[
-0.65827059,
-1.14678809,
0.03125451
],
[
1.06053638,
-1.47610363,
0.98403526
],
[
-0.13004462,
0.64249835,
-0.57276064
],
[
1.41341663,
0.65904552,
0.19330454
],
[
0.74586635,
0.2753328,
0.69592814
],
[
1.21798996,
-0.00148153,
0.64513236
],
[
0.87611467,
-0.38984847,
2.0840909
],
[
0.21837162,
-0.62772992,
0.29661182
],
[
0.13783499,
-0.0567361,
-0.8375727
],
[
1.30766611,
-1.09853009,
-1.22536139
],
[
0.31212416,
0.79287681,
-0.15337678
],
[
1.25445293,
-0.65162397,
0.2194862
],
[
-0.40283964,
0.38040942,
0.00942811
],
[
0.46079225,
-0.36832201,
0.6063018
],
[
0.63189587,
-0.59038562,
-0.42016364
],
[
-0.26616598,
0.94909177,
0.2177124
],
[
-1.49955598,
0.39840569,
-0.2888459
],
[
-0.10217688,
1.12416045,
-0.11097202
],
[
1.2459566,
-1.20772551,
-0.73523767
],
[
-1.50301913,
0.05020573,
-0.03713271
],
[
-0.41977877,
-0.74781076,
-1.78683302
],
[
0.80496267,
1.37268085,
-0.73354257
],
[
0.17415042,
-1.0585069,
0.22078102
],
[
-1.4493655,
-0.41244155,
-1.00552662
],
[
1.00262535,
1.14521841,
-1.30901706
],
[
0.80270044,
0.73768652,
-0.40334484
],
[
-0.82902065,
-1.15613902,
-0.72360735
],
[
-0.30534701,
-0.4037748,
-0.32333138
],
[
0.75088618,
-0.50928752,
-1.29149479
],
[
-0.35180537,
0.49387422,
0.71359206
],
[
0.07442936,
0.15816258,
-1.53068329
],
[
0.13061223,
-0.44803857,
-0.47308603
],
[
0.04772517,
-0.17621713,
-0.75542874
],
[
-0.40486219,
-0.18601388,
-0.73125441
]
] |
[
[
0.0436503872869395,
-0.00003349193796948956,
-0.00044599951760824
],
[
0,
0.04325186068774273,
-0.000749299412071411
],
[
0,
0,
0.04105167254728675
]
] | true
| null | null | null | null | null | 2.312821
| 1.215422
| null |
CO_3266961338604337152624246
|
3266961338604337152624246041095509188299992069705440005251104521583297652951250313328219908417742802924607193290686444850345464106979536657196868730958707
|
7584282592249830896514742457546090634426454004666372295064054092024991794576179082649949567748346188919300649453037724320689162737332446691584536163504559
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.15319591153099998,
9.381220167789,
0.02031776015
],
[
9.407141849692,
0.050388045172,
3.2105463080559997
],
[
9.417262929283,
9.443694917719998,
6.232732804339999
],
[
0.084162777626,
3.091635435513,
9.352066544503998
],
[
9.445698343372,
3.1294926202389997,
3.073765256702
],
[
0.044963675717999994,
3.170439994532,
6.238847032627
],
[
0.013768826296999999,
6.27100579439,
9.374548382362999
],
[
9.433158032805,
6.256490408534,
3.079548730754
],
[
0.035296201935,
6.312605227032,
6.177818151208999
],
[
3.1826684511059997,
0.00047250605,
9.379292343105
],
[
3.140738264229,
9.419502607959998,
3.137988279018
],
[
3.131184191898,
9.39493229336,
6.280153511517999
],
[
3.21984522712,
3.1513507501119995,
0.06839997579799999
],
[
3.1189368350819997,
3.061206045893,
3.1328001625889996
],
[
3.1535053776999997,
3.138810439545,
6.320467727703999
],
[
3.1244557057459996,
6.331061313345,
9.347388734609
],
[
3.218125305098,
6.246293727974999,
3.061234396256
],
[
3.137402371516,
6.215561934482999,
6.251500744645999
],
[
6.360356688445,
0.036042761494,
9.421042977683
],
[
6.300131067312,
9.445462090347,
3.150641991037
],
[
6.362624717485,
0.107532926859,
6.3479959301769995
],
[
6.272669015686,
3.256861351077,
9.418699347674998
],
[
6.304279670431,
3.0974189095649995,
3.2215651491419997
],
[
6.191653128353,
3.13101408972,
6.319588866450999
],
[
6.245849572287999,
6.314986657523999,
9.365381764993
],
[
6.224142644350999,
6.332771785246,
3.070117509996
],
[
6.267830553734,
6.333026938512999,
6.156801082105
],
[
1.589538702563,
1.5815249999549998,
1.591523227973
],
[
1.5866847660209997,
1.586268960697,
4.800774869452
],
[
1.501076119882,
1.6110660782009998,
7.949763089314
],
[
1.56900358963,
4.663322859507,
1.5597424710499999
],
[
1.500802066373,
4.764004448641,
4.657265331945999
],
[
1.5965790427079998,
4.687307266604999,
7.842353014028
],
[
1.562445205656,
7.873065907278,
1.530966852605
],
[
1.547703016896,
7.913682527336,
4.701964404276
],
[
1.5840481822619998,
7.791208959175999,
7.809305940890999
],
[
4.841722243745,
1.554176349781,
1.6235874885259998
],
[
4.726421317424,
1.4955855995810001,
4.773662472303
],
[
4.618056779917,
1.6273486366839998,
7.951001055164999
],
[
4.811633058480999,
4.723605181366,
1.6159139902739998
],
[
4.719730631756,
4.754025120864999,
4.844774632828
],
[
4.652502470961999,
4.643061800083,
7.944650573853
],
[
4.7013312461689996,
7.965762144166999,
1.5643919305819998
],
[
4.814477544901999,
7.9229814464,
4.815356406155
],
[
4.657860689569,
7.794894506365999,
7.943904014294
],
[
7.84804198687,
1.5439702191009999,
1.622595225821
],
[
7.9317228083249995,
1.675733256204,
4.815072902524999
],
[
7.883451590257,
1.6343984269499998,
7.9283302148859995
],
[
7.816053327284999,
4.7732466669789995,
1.670223835661
],
[
7.865590861567,
4.7057350025549995,
4.697418896075
],
[
7.86079965022,
4.743951291878999,
7.972849734916999
],
[
7.8677265889129995,
7.913465174553,
1.625288510306
],
[
7.867925041454,
7.909770177242,
4.778444233529
],
[
7.914230634354,
7.903901652101,
7.9362116158
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_39_of_40_of_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_1840982595188825570433157
|
1840982595188825570433157421503943333057417207818246567760347554688431495486115372092315589696261394647180343219495187394076796902530913896405803142641591
| 2025-04-17T17:35:57
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.654266
|
[
[
1.5162449,
-0.5106416,
-1.0838357
],
[
0.70842939,
-0.14198054,
0.91801897
],
[
0.29286676,
-0.77553631,
-0.53822207
],
[
0.83691214,
-0.68165371,
-1.15841322
],
[
-0.0678487,
0.14279393,
0.41685726
],
[
1.02786077,
0.46606119,
-0.48278376
],
[
0.49178887,
-0.06495931,
0.94395469
],
[
1.31828536,
1.34134391,
0.04641012
],
[
1.44936311,
0.76982934,
-0.3729809
],
[
0.76939272,
1.0201345,
-0.46745945
],
[
0.22981463,
-0.42282599,
0.03071734
],
[
0.03529991,
-0.25458118,
-0.10967493
],
[
1.7858259,
-0.77628338,
0.68509363
],
[
0.49197968,
-0.31591226,
-0.19055276
],
[
0.40433687,
0.93105059,
0.04328033
],
[
-0.59658672,
2.09071833,
-0.33020434
],
[
-0.25117232,
0.75044775,
0.75690443
],
[
0.05235927,
-0.85320018,
-0.19848891
],
[
-0.80526601,
-0.07615946,
-0.31200917
],
[
0.17796533,
-0.62297955,
-0.10966964
],
[
0.53668584,
-1.16676816,
0.80427093
],
[
-0.86987374,
0.08090082,
1.15957239
],
[
0.62466945,
-0.22691957,
-0.43689639
],
[
0.12855903,
1.45836225,
0.23081469
],
[
0.48741708,
-0.88419276,
-0.32822306
],
[
-0.11884228,
-0.85863661,
-0.1118934
],
[
0.02646586,
0.37705907,
-0.28166683
],
[
1.03711417,
0.51770478,
-0.18886642
],
[
0.188303,
-0.23379031,
-0.33160456
],
[
-0.60660699,
0.05096613,
0.22269934
],
[
-0.29159777,
1.11959089,
1.03786703
],
[
-0.5019859,
1.07869043,
-0.2080231
],
[
-1.35023531,
-1.47283497,
-0.08985121
],
[
-1.35018838,
-0.47712406,
1.0170889
],
[
-0.62229697,
-0.36142295,
0.71476394
],
[
-0.52800917,
-0.47670709,
-0.63450731
],
[
-1.15243069,
0.46609399,
-1.31384022
],
[
-0.68026659,
-0.69678089,
-0.64918967
],
[
-1.48163646,
0.86169573,
-0.00460173
],
[
0.13230265,
-0.03016819,
0.30664041
],
[
0.17734734,
-0.76027633,
-0.99437087
],
[
-0.05702893,
-1.06476215,
0.14912133
],
[
-1.05711482,
0.4021666,
-0.96862164
],
[
0.02980408,
0.07997485,
1.84164529
],
[
0.04171403,
0.12203834,
-0.15438323
],
[
-0.62781192,
0.14908514,
-0.05576328
],
[
-0.63001275,
1.00923061,
0.7615712
],
[
-0.14264103,
-0.40242511,
-1.05389942
],
[
-1.40535761,
-0.41663322,
1.16215618
],
[
-0.22329481,
0.11087633,
-0.66635942
],
[
-0.18799206,
-0.57705571,
-0.12662028
],
[
0.80297828,
0.14090237,
0.59846794
],
[
0.51559405,
-0.704318,
0.53666057
],
[
-0.71158256,
0.76981167,
-0.43110004
]
] |
[
[
0.04208179617945902,
0.0005382927130526757,
0.0006373267383530653
],
[
0,
0.04112255112492027,
0.0006144453658975773
],
[
0,
0,
0.04243122082636247
]
] | true
| null | null | null | null | null | 2.199103
| 1.15499
| null |
CO_1189108984785121010332993
|
11891089847851210103329934033677890575536009560829384267792079746062216735710394366925893448405280390061822698188863660507046095884139094148543983932897630
|
2296510116407401980737817952411894193575494638579975878474318585433226962447135050317924655609368799607967594466181485779822126110033663997803774469177758
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.349259858566999,
0.034020435599999996,
0.082556257056
],
[
9.391256196291,
9.399997558215999,
3.091559834545
],
[
9.420296418123998,
0.033330576767,
6.353751053866
],
[
9.396340361388999,
3.2057928971929996,
0.062909455497
],
[
9.433403735951,
3.1084377506509995,
3.153165173344
],
[
9.364587954828998,
3.1145141784539994,
6.370071412833
],
[
0.007862500671999999,
6.3363061305,
9.35514728395
],
[
9.360770105944999,
6.1634728675309995,
3.11702791064
],
[
9.341472958863,
6.269748928296999,
6.27374632948
],
[
3.1252211655469995,
9.359050183923,
0.06067922694099999
],
[
3.1087590547649997,
0.035305652055999996,
3.149952132204
],
[
3.137733125751,
0.025685428878,
6.311509012996
],
[
3.0313720138959996,
3.1313259437129997,
9.386200381556
],
[
3.093837313706,
3.146578439007,
3.17108260276
],
[
3.1051774589059997,
3.096974753878,
6.318114647574999
],
[
3.228123533116,
6.143722114640999,
0.013627074481999998
],
[
3.14159822524,
6.210940825313999,
3.082194764634
],
[
3.122858635297,
6.4094406169189995,
6.281089073497
],
[
6.340029478173999,
0.020771365958,
0.042251490991
],
[
6.280559866720999,
0.06936388814,
3.158495041588
],
[
6.263691400736,
0.053931840546999996,
6.238015421978999
],
[
6.338526908934999,
3.1813926847709997,
9.375115389623
],
[
6.249941474680999,
3.212511933224,
3.1960498224419998
],
[
6.278452489738,
3.061867554363,
6.302739300708
],
[
6.277138922919,
6.378160716409,
0.010073828986
],
[
6.295235904634,
6.350424611274,
3.166508744196
],
[
6.266394135341999,
6.3155253144209995,
6.313805392399
],
[
1.5088913699489999,
1.5139093842,
1.5944811158459997
],
[
1.552229624855,
1.559298315363,
4.761386765124
],
[
1.6197034887949997,
1.5754674723939999,
7.885067560947999
],
[
1.6068229738719997,
4.615391845795,
1.494980791837
],
[
1.5947457192339998,
4.627582501885,
4.743091330868
],
[
1.67966450654,
4.854829561571999,
7.837136547236
],
[
1.6952855565529998,
7.834310961057,
1.493997979253
],
[
1.591135773012,
7.873028106794,
4.629765479836
],
[
1.6304671766139998,
7.944291469255,
7.901860425965
],
[
4.804186363133,
1.570062003182,
1.6970527291799997
],
[
4.750708128394,
1.644425005331,
4.794528339470999
],
[
4.850444705427999,
1.5110932481419999,
7.9276120056899995
],
[
4.759402239714,
4.685530643857,
1.5565766805149999
],
[
4.708617289459999,
4.7977130302479996,
4.813759335706
],
[
4.7692870662799995,
4.787610850899,
7.854260166487999
],
[
4.81927820637,
7.84133240096,
1.6249105054659998
],
[
4.703958379807,
7.906887890337,
4.582259721569
],
[
4.750632527425999,
7.896643959173,
7.8718562917899995
],
[
7.898033126959999,
1.6057929106829998,
1.6097714116239998
],
[
7.924247762614,
1.5214033301529999,
4.687496269025
],
[
7.914051082054999,
1.604621095679,
7.966470903242
],
[
7.960073171324999,
4.765922823204,
1.483754048089
],
[
7.872196496146,
4.701113893386,
4.771989800886
],
[
7.896653409293999,
4.778189080262,
7.863474034463
],
[
7.851954336963999,
7.8564525945599994,
1.5367786770199998
],
[
7.8372782990509995,
7.923359451239999,
4.67799889742
],
[
7.92884052142,
7.863124379985999,
7.878320174553999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_36_of_40_of_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_8458404520588449862214196
|
845840452058844986221419608695306052275296993227871898352039554061425217889916938221375082951376209289804195808113196314874239785557098680302386336504412
| 2025-04-16T18:35:06
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -563.438937
|
[
[
-1.58503558,
-0.03456235,
-1.55653662
],
[
0.16481082,
0.58428442,
1.5045312
],
[
-0.02014775,
0.04966415,
-0.20921477
],
[
-1.0957175,
-0.98866345,
3.62452025
],
[
-0.64525069,
-2.19046103,
-1.52560679
],
[
-0.57577356,
-0.20688419,
0.41508103
],
[
-2.09789965,
-0.85060486,
3.08669381
],
[
-0.53023988,
0.0815283,
-1.58297079
],
[
1.12344415,
-0.20431109,
-2.62639464
],
[
0.2709008,
-0.76252894,
0.07573468
],
[
-2.38232139,
-1.14655848,
-1.82441205
],
[
2.1965079,
0.47684831,
-1.22926709
],
[
1.45080239,
3.60259041,
2.55841752
],
[
-0.99943072,
0.90829047,
-1.0816158
],
[
-0.34741954,
-0.69106416,
-3.52674942
],
[
0.81643174,
-0.71102502,
-1.20829531
],
[
1.59010586,
0.3353127,
0.61346868
],
[
0.58617484,
-2.32745983,
0.54862906
],
[
-0.74844488,
-2.15922336,
-2.55896155
],
[
0.24100555,
-4.00114129,
-3.37336655
],
[
-0.12296982,
0.15385747,
1.87914001
],
[
1.97376696,
-1.60298233,
0.30677042
],
[
-0.76683119,
2.67713551,
-2.20976569
],
[
0.86156511,
-1.90127153,
-0.78162484
],
[
2.03352926,
1.42879691,
-0.53387423
],
[
-0.76861893,
-1.55843871,
1.15937497
],
[
-1.79128054,
-3.59855479,
-1.01019913
],
[
-1.12550818,
-2.88672497,
1.55622745
],
[
-2.11365916,
-2.33462659,
2.2954204
],
[
-4.26720736,
1.2283317,
-1.44156259
],
[
-1.43355957,
1.02542859,
-0.81309504
],
[
-0.08101842,
1.88836529,
0.84375682
],
[
2.79255958,
1.8843034,
0.09393126
],
[
0.6906224,
-3.19992261,
0.82703723
],
[
-0.21186526,
2.38350682,
-0.32798375
],
[
1.08949059,
-2.11056028,
-1.83710731
],
[
-1.43750813,
0.17546743,
0.462053
],
[
2.05110868,
1.95864605,
1.98651955
],
[
2.07646401,
-2.14728288,
0.58551944
],
[
1.05508262,
0.53332239,
-0.52705966
],
[
-1.31485379,
0.75707095,
0.68136623
],
[
0.8410552,
-1.26459413,
-1.24285274
],
[
-1.96797247,
2.91506962,
1.91731718
],
[
-0.64920469,
0.75078082,
0.01743871
],
[
-2.52316331,
1.77902205,
-1.0801026
],
[
0.56977161,
3.89182413,
2.65517351
],
[
2.06972078,
2.45088021,
2.64338308
],
[
0.82362945,
-1.09027817,
0.73380461
],
[
1.55990689,
-2.04210595,
0.88485543
],
[
-0.80009884,
0.84332079,
-1.2066231
],
[
0.10349211,
3.79079077,
-0.81923372
],
[
2.68137906,
0.71929149,
0.48559081
],
[
-2.39404659,
0.07134135,
0.77684058
],
[
3.08371904,
2.6667585,
0.91587885
]
] |
[
[
0.10584801812631718,
0.000252138244158306,
0.004297441312407896
],
[
0,
0.1019602257823684,
0.00038392146784220515
],
[
0,
0,
0.08985755885522406
]
] | true
| null | null | null | null | null | 5.238971
| 2.732732
| null |
CO_6426606079065114342624220
|
6426606079065114342624220784990361607949168219705640158679955882311240441169927609156209542015449268606939079034130905184947979728084824392137058644066646
|
2014528950371858116112790970480855238579212148315831100669576461156618780010672200495693681462654485643567469830556457695553381408297949971163634802027265
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.11499852244899998,
0.018456086313,
0.016405410056
],
[
0.009960427534,
9.446076348212,
2.930690424762
],
[
0.015725001343999997,
9.39568830304,
6.272914718832
],
[
0.04023861521799999,
3.038346203194,
9.105040381563999
],
[
0.015261945414999999,
3.3824345589249996,
3.159619605987
],
[
0.09695824146,
2.99105779771,
6.131767711576
],
[
0.24035437751399996,
6.389841065964999,
9.260882326975
],
[
0.113666055388,
6.306160244509999,
3.206511106389
],
[
9.281407989786999,
6.330333654027999,
6.692594592441999
],
[
3.2920914021649996,
0.067634515997,
0.07112161064599999
],
[
3.429959217434,
0.006161478892,
3.2585245723729996
],
[
3.0299261453829995,
9.349165357357,
6.366527617458
],
[
3.039319565657,
2.975673000722,
9.279905420548
],
[
3.336988927036,
3.1199574481499996,
3.2610950052849996
],
[
3.1798806654109995,
3.3273781539789997,
6.4713294593479995
],
[
2.943580389806,
6.387922691401999,
0.19649636595299996
],
[
3.061914804968,
6.251396793314999,
3.1747965003129996
],
[
3.0389510109379994,
6.479295911351,
6.34216520552
],
[
6.25087703666,
0.255011515185,
0.089700548532
],
[
6.255261892804,
0.245533043822,
3.379486121173
],
[
6.240859908399999,
0.002315279645,
6.145215233759
],
[
5.9619206868429995,
3.2563699447849994,
0.032754119385999994
],
[
6.48524003746,
2.9852837737789994,
3.4066268686849996
],
[
6.170730560458999,
3.374222403776,
6.370619519851
],
[
5.986009045272,
6.052348894692,
0.04863977278699999
],
[
6.4386036903249995,
6.3706478702139995,
3.1305888342749997
],
[
6.439444751093999,
6.584740361469,
6.281674980998999
],
[
1.6745330908369997,
1.8858755968809997,
1.47081683244
],
[
1.729513894815,
1.6872151532189998,
4.44070635911
],
[
1.8635827614419997,
1.427762081164,
7.8484672423149995
],
[
1.664137957737,
4.6619903924459996,
1.6475151948979998
],
[
1.6392463390229999,
4.585359361257,
4.709108695752
],
[
1.3089835103149998,
4.535339870804,
7.807406466569999
],
[
1.6474868445349997,
8.285072282636,
1.5841804839559999
],
[
1.6217636151729997,
7.667865979884,
4.761056010888999
],
[
1.530834550911,
8.095011449084,
8.025827113243
],
[
4.849934398893999,
1.627452588015,
1.6021168136139998
],
[
4.567668734745,
1.465874419157,
4.756141947969
],
[
4.652540271445999,
1.7396349744059998,
7.736880213546999
],
[
4.5863421738409995,
4.643373654076,
1.7338231499909997
],
[
4.900464195881,
4.737241705969,
4.701189494354
],
[
4.413499460751,
4.928833459122999,
7.979162415745
],
[
4.853147440033999,
7.634025096582999,
1.493563273687
],
[
4.7947645924960005,
7.76686544748,
4.711206622613999
],
[
4.833113183514,
7.820372032581999,
8.032253195523
],
[
7.951265658552999,
1.324500608997,
1.2648325450029998
],
[
7.953713239891999,
1.3655330343789998,
4.521892348621
],
[
7.755270149012999,
1.540095669491,
7.613886888731999
],
[
7.797219236132,
4.918211523118999,
1.4468985761889999
],
[
8.011377878233999,
4.664636426325999,
4.9425172343309995
],
[
7.741737575740999,
4.323439807621,
8.040418100066999
],
[
7.539627837914,
7.779755412524,
1.3944220542759997
],
[
8.194596824182,
7.839527427848999,
4.594639380078999
],
[
7.491347169725,
7.637786244740999,
8.033472261132
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_10_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_8470223572626939718888605
|
8470223572626939718888605044533428411139529391890632896204158756399848540896182195075508042402763768260779368466127271643931646539988504809790519497370305
| 2025-04-16T21:51:46
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.897447
|
[
[
-0.18450419,
0.14141223,
0.05251333
],
[
0.14836757,
0.09166206,
0.24915557
],
[
-0.131808,
0.14541482,
-0.15596865
],
[
-0.08898273,
-0.00576809,
0.04692574
],
[
0.13714713,
-0.172857,
-0.01823601
],
[
0.10508168,
-0.1462932,
-0.05834071
],
[
0.02688839,
-0.07585248,
-0.13721438
],
[
-0.0757191,
0.03448941,
0.11110371
],
[
-0.09696168,
-0.10440497,
-0.13090226
],
[
0.10888811,
0.16764541,
0.01352365
],
[
-0.15451392,
0.19038425,
-0.08409809
],
[
-0.11023323,
0.11792876,
-0.08806717
],
[
0.13550331,
-0.03822127,
-0.16426733
],
[
-0.25983864,
0.13552473,
0.16078351
],
[
-0.14896385,
0.18506527,
0.12659237
],
[
-0.05303101,
-0.03460878,
-0.13796101
],
[
-0.00585827,
-0.0647543,
0.16329667
],
[
0.20120981,
-0.04267642,
0.19250221
],
[
-0.03299773,
0.04249138,
-0.14943073
],
[
0.02490536,
-0.07611289,
-0.09165338
],
[
0.04924634,
0.04089469,
0.13857636
],
[
-0.18352622,
0.05397508,
-0.02929117
],
[
0.21135257,
0.09799614,
0.06821215
],
[
-0.11240161,
-0.02553926,
-0.07624018
],
[
0.0026442,
-0.24931075,
-0.25572871
],
[
0.18100769,
-0.30313669,
-0.04327595
],
[
-0.03560861,
0.2315261,
0.09350687
],
[
0.2612511,
0.18421415,
-0.0420321
],
[
-0.22785376,
0.04032741,
-0.04308523
],
[
-0.06095716,
-0.06597889,
0.1069259
],
[
0.05203453,
-0.0707901,
0.06534903
],
[
-0.24610106,
-0.15113255,
-0.2489297
],
[
-0.06457124,
0.01532681,
0.15669785
],
[
-0.15082058,
0.02555005,
-0.12917195
],
[
-0.01436611,
-0.03287356,
-0.10305972
],
[
-0.04891481,
0.02903818,
0.17991667
],
[
-0.0860888,
-0.21677213,
-0.03432223
],
[
0.13159064,
-0.03684672,
-0.12222569
],
[
0.22553391,
0.03305593,
0.09310243
],
[
0.13828795,
0.2605615,
-0.14952321
],
[
0.02933507,
-0.28903151,
0.04801065
],
[
0.18118752,
-0.05710497,
0.07985924
],
[
-0.03166396,
-0.06245774,
0.05925703
],
[
0.08243913,
0.14329619,
-0.16892125
],
[
0.11558832,
-0.19201129,
0.12165589
],
[
-0.08753786,
0.0668628,
-0.13372018
],
[
0.05098814,
0.10894819,
0.05464427
],
[
0.1069207,
-0.15354509,
0.23676009
],
[
-0.20690957,
-0.02517553,
0.08584368
],
[
0.03676262,
0.16482307,
-0.06466287
],
[
-0.03711737,
0.11603071,
0.04356004
],
[
0.02531491,
0.08663313,
-0.03832573
],
[
0.06827434,
-0.22824317,
-0.03843454
],
[
0.10010007,
-0.02957908,
0.18881521
]
] |
[
[
-0.000036506586877291175,
0.00011984321672608444,
0.00019716303177752626
],
[
0,
0.007359513206547971,
-0.039123751517920045
],
[
0,
0,
0.007371727839907325
]
] | true
| null | null | null | null | null | 0.381278
| 0.212505
| null |
CO_2690802300663243209606257
|
2690802300663243209606257171030018688528436910178252648401548704180309329964061139256979878036585559004313461844254915453252401564314796355822118747015357
|
5892649259602317728210550914179279321297946742359279485121852565841387904452477582957943130626898835244888477725256055267188658189087970976648095922415382
|
[
[
9.519956,
0,
0
],
[
0.569148,
9.485807,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.581318048204,
9.473807454145,
9.490607302859999
],
[
10.080897468228,
9.476757540122,
3.1513024114559998
],
[
0.5828000761519999,
9.482799999181,
6.337546861193999
],
[
0.200933004916,
3.1600732865589998,
9.496489576914
],
[
9.704864975792,
3.1708301916969996,
3.171657550428
],
[
0.19065220687200002,
3.174207138989,
6.333717206196
],
[
0.380514421456,
6.32826642391,
0.007887378779999999
],
[
0.38705280645199996,
6.321730702886999,
3.168455084586
],
[
0.385397084828,
6.334119166829,
6.345196668323999
],
[
3.7344201934360006,
9.474718091617,
0.0023472079019999995
],
[
3.7531390034960004,
9.469842386819,
3.1791173002379995
],
[
3.752210042992,
9.475144952931998,
6.344693016425999
],
[
3.354378487088,
3.159883570419,
0.006680514797999999
],
[
3.377810749424,
3.149155122702,
3.1562343989099997
],
[
3.376730183184,
3.149392267877,
6.3241668258659995
],
[
3.558827360784,
6.32191093322,
0.004684912937999999
],
[
3.555647596728,
6.324130612058,
3.154514380164
],
[
3.540449190052,
6.322309337114,
6.319805010372
],
[
6.351215841252,
0.005966572603,
0.007944395976
],
[
6.345675033072,
0.012151318767,
3.1775208187499997
],
[
6.912394481204,
9.483027658549,
6.329041796124
],
[
6.555079330832001,
3.1631561738339995,
0.0013589098379999998
],
[
6.526928297452001,
3.16029146012,
3.1657087563119997
],
[
6.541999738464001,
3.16285262801,
6.339152845547999
],
[
6.728389087852001,
6.343282456391,
0.018787166081999998
],
[
6.719419642379999,
6.347380325014999,
3.1743943758359996
],
[
6.726530440556001,
6.304371676076999,
6.335275676219999
],
[
1.6601339169200002,
1.560737768938,
1.5869216048039998
],
[
1.6986776719280001,
1.5795765816399998,
4.750121604492
],
[
1.6813337652280003,
1.5816634591799998,
7.910109635472
],
[
1.8667632656280002,
4.7429224716139995,
1.580298107202
],
[
1.8944116229240002,
4.754703843908,
4.761667586682
],
[
1.87618242934,
4.7406079347059995,
7.9092353717999995
],
[
2.0730043083400003,
7.898167482409999,
1.5890217381899998
],
[
2.057518932672,
7.908857986898999,
4.752696881178
],
[
2.0625845590800003,
7.897133529446999,
7.907866959095999
],
[
4.8606227402840005,
1.590940578426,
1.5832820071259999
],
[
4.85024866356,
1.58384519479,
4.75694466228
],
[
4.836832241760001,
1.5791971493599999,
7.916847167465999
],
[
5.036182885688,
4.724956353155999,
1.5913594432259999
],
[
5.048427080272001,
4.763696388943999,
4.744571930747999
],
[
5.032755127595999,
4.747001368624,
7.917854471261999
],
[
5.240014463684001,
7.911760643840999,
1.581590496978
],
[
5.2267385917119995,
7.895492484836,
4.764290377698
],
[
5.226467000864,
7.9134965465219995,
7.914395428038
],
[
8.03472628488,
1.5742455581059998,
1.5853346261819998
],
[
8.026272613328,
1.5731357186869999,
4.744087284581999
],
[
8.020787084176,
1.589603079639,
7.900027094646
],
[
8.229345672600001,
4.74745668736,
1.5777893505779996
],
[
8.217503439848,
4.734138614332,
4.750739290782
],
[
8.219811317476001,
4.740076729514,
7.9172938021679995
],
[
8.407280778639999,
7.901221912264,
1.586132866926
],
[
8.400051492564,
7.917186525445,
4.7524688123939995
],
[
8.397202730548,
7.908421639776999,
7.906517552124
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_4_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_8490465281041719692654708
|
8490465281041719692654708822595430698858815661237331857881673374048757727733641721460280144827335169706038481943365394653749256317380417821615687626142695
| 2025-04-16T21:28:46
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -556.644579
|
[
[
-1.22854572,
2.6548142,
2.71075774
],
[
-1.74085358,
-3.3908165,
1.28619653
],
[
0.22758803,
-1.40362167,
-0.81732979
],
[
-0.03330787,
0.73214563,
-5.52162259
],
[
2.99887668,
-1.06230664,
-0.52143128
],
[
-2.54843291,
1.59338782,
-2.40216493
],
[
-2.89108704,
-0.1634762,
0.19148381
],
[
-0.00714517,
-2.77004808,
1.9893204
],
[
1.77746676,
1.93983014,
-1.95163577
],
[
-1.84173434,
1.71174757,
-1.12147884
],
[
-0.91458389,
1.69114334,
-0.05239116
],
[
3.02201502,
1.04749797,
-5.39371311
],
[
0.38880604,
-0.96117946,
-0.840808
],
[
-0.15249471,
1.04148513,
-1.19995331
],
[
-2.68857152,
2.30057954,
-1.36481005
],
[
4.65200473,
-2.24608688,
-0.04391473
],
[
-1.11471909,
-0.71852981,
2.08833013
],
[
0.10505398,
-2.50648937,
-2.50389993
],
[
4.00114604,
0.9683534,
-3.4045319
],
[
1.94510382,
-0.98684667,
2.47397849
],
[
1.36606879,
-4.49971105,
-0.74912016
],
[
2.05345429,
-1.89994265,
1.31921619
],
[
-0.74653493,
0.07062302,
-1.46097839
],
[
-0.95395892,
0.95055652,
-0.48319286
],
[
2.17717389,
5.56847796,
1.96814414
],
[
1.54858818,
-0.49113035,
-0.42248069
],
[
-2.62055583,
1.08825989,
-1.74833305
],
[
2.9299668,
-1.71880747,
3.07496739
],
[
2.13086042,
2.22437091,
1.68214065
],
[
-0.6693856,
-0.15115286,
1.04371901
],
[
3.24599525,
1.19076908,
-0.14316483
],
[
-1.75457498,
-1.91556225,
-0.02145618
],
[
-0.07742112,
-0.67992442,
-1.08636122
],
[
-2.51188618,
1.48666635,
1.91141471
],
[
-0.23066963,
1.40940101,
1.83746345
],
[
-2.71741943,
-2.06708116,
0.65761715
],
[
-1.74440836,
3.54645834,
0.88201661
],
[
0.51376595,
1.8478843,
-0.34062909
],
[
1.96578259,
-0.86434072,
2.61364238
],
[
-0.34792681,
-2.02704948,
3.18788703
],
[
-0.32293427,
-2.10394677,
0.08795935
],
[
-1.72298056,
-2.13739152,
-2.05516062
],
[
0.33638113,
-3.27378629,
-2.69400514
],
[
1.05582577,
-2.09089042,
4.59496267
],
[
1.05230586,
0.91823795,
0.06004599
],
[
-1.14343751,
-0.64442174,
1.40626311
],
[
-1.83728802,
-1.13294763,
-0.38529159
],
[
0.87738667,
2.14569007,
2.10262711
],
[
-3.22908651,
0.58639626,
3.12706039
],
[
-0.7482785,
0.57799997,
-0.26118786
],
[
-1.09781294,
-0.75293748,
-1.87293008
],
[
-0.7258687,
2.09894604,
-3.17935381
],
[
-1.42714431,
2.17271076,
2.42052605
],
[
1.41943225,
1.09599236,
-0.67440953
]
] |
[
[
0.13081316209404523,
0.0025520781834641533,
0.00011727795647534643
],
[
0,
0.1159463492278666,
-0.0037164379524068014
],
[
0,
0,
0.12468091058541055
]
] | true
| null | null | null | null | null | 6.294571
| 3.176528
| null |
CO_4872520808079377961924960
|
4872520808079377961924960044682538808889936752783866073523672091051565683736621505217398089515855036545646502322456395308831260934852438901510332305794316
|
9899979907290615745447326306923671218604586263605420141029349985019509184499215190575667096138556520899032705428045792500606518419074195616172951537191810
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.361091410058998,
8.989021246046999,
9.227608450934
],
[
9.410118637806999,
0.380613073396,
2.6730895764229996
],
[
9.357264111053999,
9.430899453886,
6.337761449133999
],
[
9.437873643184,
3.0659500066349996,
0.283456379395
],
[
9.186632726277999,
3.351901217974,
3.300728812759
],
[
0.34801015594599993,
2.992607617554,
6.593273820732
],
[
0.31229814868699995,
6.285889734965,
9.418481994892
],
[
0.17580060096300001,
6.5536589135,
2.889289444661
],
[
9.430842753159999,
6.132136266294999,
6.576509306078
],
[
3.3103773863,
9.322506566016,
0.056143168860999994
],
[
3.0632567221499998,
0.037961136056999994,
3.053560898004
],
[
2.917894960928,
0.011236193868999999,
6.646213398573999
],
[
3.0858614115819996,
3.2492729039139996,
0.128635047052
],
[
3.138498585552,
3.0823554166909997,
3.3314984067349998
],
[
3.3312432534679997,
3.0731698990789997,
6.324833683606
],
[
2.91016476195,
6.420998114902,
9.418652097069998
],
[
3.233888106926,
6.335427269246999,
2.9481258980069995
],
[
3.248308991572,
6.592461110325999,
6.448337314955
],
[
6.057140106038999,
9.192746954565,
0.22506408173599998
],
[
6.272498913508,
0.38198334094099995,
2.9985328434209997
],
[
6.088174303403,
0.409407592083,
6.243052336471999
],
[
6.032295737929999,
3.172566271757,
9.232031107562
],
[
6.311556263600999,
3.2831326874569995,
3.440524452712
],
[
6.50423478067,
3.160772520749,
6.415063438914
],
[
6.144459224078999,
5.827048559931,
9.327637981718999
],
[
6.175880876403999,
6.224492298828,
3.2567006990199996
],
[
6.587556497526999,
6.136388820744999,
6.501087890377
],
[
1.4740960244269998,
1.6322721497249997,
1.3052696127619998
],
[
1.315664745862,
1.2381359531779998,
4.45601555513
],
[
1.601360803934,
1.525996088959,
7.968946834943999
],
[
1.4052613430629999,
4.5353493209249995,
1.7523737375139998
],
[
1.908102281473,
5.012315828037,
4.7826022867689995
],
[
1.7134108886309998,
4.685719646277,
7.961689142016
],
[
1.790693978169,
7.907228094692999,
1.409476097029
],
[
1.6513519440239999,
7.776873125618999,
4.50572319159
],
[
1.6438579980709997,
7.947816364387999,
7.784215869635999
],
[
4.760300001208999,
1.496114806357,
1.4607146530909998
],
[
4.559607781532,
1.557701244914,
4.701255645201
],
[
4.5445631889,
1.6585529362259999,
7.7496000764129995
],
[
4.617565373624999,
4.846296102308999,
1.4075104718609999
],
[
4.797788631216,
5.049445353445999,
4.863759925917
],
[
4.662718051762999,
4.8306278016910005,
7.869389810209
],
[
4.761991572868,
8.048365651828,
1.8458259840829998
],
[
4.665836591692999,
8.199548687586,
4.361004038596
],
[
4.72061894313,
7.842872770682999,
7.872130345298999
],
[
7.741548573320999,
1.737811101053,
1.312763558715
],
[
8.052608756157,
1.710859355961,
4.816953476604
],
[
7.731720447481,
1.192643070684,
7.816346281035999
],
[
8.077292472208999,
4.781250919465999,
1.3273167450549999
],
[
8.060357855377,
4.739651486823999,
4.923881595719
],
[
8.165499901622999,
4.568991751685,
8.062625884416999
],
[
7.690801423550999,
7.535866689755999,
1.806324478303
],
[
8.134862609340999,
7.630689203869999,
4.428742505923999
],
[
7.645752696743999,
7.642596356329999,
8.02995681612
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_6_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_1917429165840329677613804
|
1917429165840329677613804516508890364211654706415307114239918598555351053545983119923930615119424767868164807751230604126390869336404170989536730580387196
| 2025-04-16T20:26:41
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.081129
|
[
[
0.13666918,
0.23899371,
-0.07074081
],
[
-0.19654157,
-0.1959071,
0.21406281
],
[
-0.024733,
0.3512444,
-0.11033229
],
[
0.06949377,
-0.19235259,
0.12746882
],
[
-0.20967149,
0.05639698,
0.00070587
],
[
-0.17785565,
-0.11548981,
-0.05647385
],
[
0.13845907,
-0.09240013,
0.19780297
],
[
0.18014357,
0.22232149,
-0.01670449
],
[
0.05076221,
-0.01074628,
-0.20783245
],
[
-0.15715,
0.01943649,
0.1105611
],
[
0.1541081,
0.36923212,
-0.04668428
],
[
0.22102697,
-0.11436367,
-0.09093612
],
[
0.01385718,
0.02039861,
0.13470433
],
[
0.13168229,
-0.32452212,
-0.10391527
],
[
0.06417447,
-0.01547865,
-0.06041898
],
[
-0.05503823,
-0.15448422,
0.06100483
],
[
0.28133922,
-0.27946655,
0.03531436
],
[
0.09860051,
0.19445909,
-0.14673147
],
[
-0.0642149,
0.06032386,
0.00268211
],
[
0.23027975,
-0.19949187,
0.11784819
],
[
-0.33379698,
-0.02684291,
0.0973714
],
[
0.01459514,
-0.14094206,
0.24148544
],
[
0.1557076,
-0.06270452,
-0.19823506
],
[
-0.2308937,
0.04867493,
-0.10997834
],
[
-0.09132932,
0.12488831,
-0.01492917
],
[
-0.24563787,
0.15195245,
0.01730514
],
[
-0.13521456,
0.17111474,
0.20037204
],
[
0.39303826,
-0.22764586,
-0.16119455
],
[
-0.11232809,
-0.01511917,
0.13318572
],
[
-0.02666402,
-0.00171904,
0.06688687
],
[
-0.02179403,
0.03582093,
-0.12072602
],
[
-0.02717459,
0.21972345,
0.08063216
],
[
-0.01270341,
-0.05825397,
0.19420427
],
[
-0.05162033,
0.09234409,
-0.08272502
],
[
-0.21258677,
-0.06009457,
-0.1977329
],
[
0.07575289,
0.03237048,
0.10823441
],
[
-0.1342634,
0.09065579,
-0.21910486
],
[
0.01456161,
-0.03021655,
0.11360172
],
[
0.03530479,
-0.02399255,
0.09731164
],
[
-0.14878026,
0.09377095,
0.04680138
],
[
-0.3237213,
0.34865797,
-0.01377388
],
[
0.02564672,
-0.10670643,
-0.00603801
],
[
0.07718226,
0.07325219,
0.07544592
],
[
-0.12824809,
-0.19948984,
0.17589219
],
[
0.21576955,
0.11862311,
-0.17181162
],
[
-0.23115429,
0.02276595,
0.03642553
],
[
0.23420268,
-0.11186432,
-0.05184316
],
[
0.10930704,
-0.31143845,
0.0640312
],
[
0.06803755,
-0.11921086,
-0.03982751
],
[
0.10469524,
-0.21367735,
-0.14280257
],
[
0.17955601,
0.32863395,
-0.09090186
],
[
0.03682277,
0.07037157,
-0.04371353
],
[
0.13890882,
0.10138521,
-0.14848521
],
[
-0.29656935,
-0.25319138,
-0.02674917
]
] |
[
[
-0.0014071357494121288,
0.00011073685491142077,
0.00014746189460811785
],
[
0,
0.013006999184393542,
-0.05228629535123972
],
[
0,
0,
0.01058222906257003
]
] | true
| null | null | null | null | null | 0.48196
| 0.245141
| null |
CO_6464155470512902705860261
|
6464155470512902705860261965735797827468746507331170680966852230454651382053310524221924881536980325608610483126389263988557655594915398566100190462377321
|
7285968641529499189461900563321515332824690427821754294502352556422370738942380131394411635939502071396160716315318802751416009015365470420998213609394902
|
[
[
9.533227,
0,
0
],
[
0.757808,
9.472602,
0
],
[
0,
0,
9.502866
]
] |
[
[
10.281703441134,
9.461538000864001,
0.007364721149999999
],
[
0.009149942537,
0.012011259336,
3.158838184194
],
[
0.761697162924,
9.454007282274,
6.3422887913279995
],
[
9.779334982415001,
3.173946861732,
9.49649907978
],
[
0.26192410646100006,
3.1588191163380004,
3.1725983341619997
],
[
0.273695413749,
3.163915376214,
6.339057816887999
],
[
10.029549088385,
6.321881958372001,
9.493505676989999
],
[
10.021250816341,
6.300615966882,
3.1767986009339997
],
[
10.033450376001,
6.315355335594,
6.3511739710379995
],
[
3.18401685368,
0.0047078831940000005,
9.49939745391
],
[
3.92009434068,
9.450682398971999,
3.1669251231599995
],
[
3.169194080057,
0.004963643448,
6.341043915882
],
[
3.426438402779,
3.158790698532,
9.495653324706
],
[
3.424306202915,
3.18075766257,
3.1722562309859996
],
[
3.4363412583789996,
3.1548311508960003,
6.336634586058
],
[
3.6871335867,
6.325604690958,
9.502561908288
],
[
3.666785148517,
6.329242170125999,
3.1719426364079997
],
[
3.6804428381200003,
6.298693028676,
6.345006611003999
],
[
6.358321880298001,
0.000748335558,
0.0005321604959999999
],
[
6.338812456825,
0.01463517009,
3.1577453546039993
],
[
6.378684731798,
0.006943417266,
6.326504530902
],
[
6.603033480042001,
3.166416143142,
9.49046475987
],
[
6.601304010294,
3.1614809175,
3.180362175684
],
[
6.629599628464,
3.155058493344,
6.343761735557999
],
[
6.866095935963,
6.309434959344,
9.502115273585998
],
[
6.872667360597999,
6.309472849752,
3.1656802477139996
],
[
6.8665400115690005,
6.309027637458,
6.32358715104
],
[
1.6910611700209999,
1.5971754232200002,
1.591406957556
],
[
1.721847355352,
1.578628068504,
4.745151605574
],
[
1.7170483076460001,
1.57941429447,
7.918852272192
],
[
1.9688973541510002,
4.743377033694,
1.5865319872979997
],
[
1.972057187266,
4.7274630623339995,
4.750368679008
],
[
1.9684423206719999,
4.7420982324239995,
7.9081995594059995
],
[
2.2165671343130002,
7.89001438386,
1.5925853129399998
],
[
2.237555389755,
7.896162102558,
4.771427030063999
],
[
2.218303212227,
7.890980589264,
7.919793055925999
],
[
4.89494440538,
1.576013630352,
1.59543617274
],
[
4.8874337380020005,
1.5819908422139999,
4.74454342215
],
[
4.894267879623,
1.579831088958,
7.912342808981999
],
[
5.153646175062001,
4.732805609862,
1.582255697598
],
[
5.170161407449001,
4.718909302728,
4.756212941598
],
[
5.144254551869,
4.744466382924,
7.9201161533699995
],
[
5.389394480462,
7.884624473322,
1.5768390639779999
],
[
5.413173030799,
7.906941923634,
4.739620937562
],
[
5.3893898729280005,
7.887665178564,
7.925551792722
],
[
8.084524480424,
1.585912499442,
1.5803361186659999
],
[
8.063042755283,
1.588015417086,
4.754768505965999
],
[
8.072915176955,
1.601788580394,
7.91660009295
],
[
8.321241097827,
4.744949485626001,
1.591387951824
],
[
8.327333708824,
4.750680409836001,
4.769174850821999
],
[
8.310611974523999,
4.723266699648001,
7.9278990006239995
],
[
8.568469591107,
7.892505678186,
1.592518792878
],
[
8.574934270867,
7.89323506854,
4.764195349037999
],
[
8.596369026523,
7.9180722309839995,
7.925741850042
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_4_strain_0.0800"
] | 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_1932461761740546465858170
|
1932461761740546465858170906013077806244059854060010780306547578990597025289095618195834745575002271785601172094037802003348586569709447856820736450958159
| 2025-04-16T20:03:41
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.349682
|
[
[
0.21107881,
0.0911718,
0.11215198
],
[
-0.0442017,
0.14747676,
0.12769248
],
[
0.16573749,
-0.16929973,
-0.04889597
],
[
-0.13837148,
0.12462136,
0.18944913
],
[
0.13704093,
-0.2681397,
-0.17213265
],
[
-0.17419737,
0.06354231,
0.13831558
],
[
0.06631344,
-0.28333622,
0.05304333
],
[
0.01415018,
0.11300615,
0.0362287
],
[
0.09870379,
-0.07078614,
-0.06077914
],
[
0.12186614,
0.08819716,
-0.02136275
],
[
-0.09448152,
0.10067931,
-0.08426167
],
[
0.20994358,
0.0671539,
0.09950386
],
[
-0.04052958,
0.07478222,
-0.02527343
],
[
-0.12443113,
-0.08092237,
-0.14795066
],
[
0.14293362,
-0.09089481,
0.13695722
],
[
0.00892662,
-0.10945273,
-0.01897756
],
[
0.06693187,
0.05007875,
0.11946008
],
[
-0.09369269,
-0.06305083,
-0.0225249
],
[
-0.32076754,
-0.05625249,
0.04183569
],
[
-0.01291362,
0.06382544,
-0.00090497
],
[
-0.23173379,
-0.08201267,
-0.04147609
],
[
0.03212484,
0.1324765,
-0.00456687
],
[
0.12039416,
0.11670066,
-0.10383597
],
[
-0.00575391,
0.20516847,
-0.23338021
],
[
-0.06341268,
-0.08746874,
-0.093071
],
[
-0.10029968,
-0.01536137,
0.17091709
],
[
0.02570037,
-0.15317254,
0.1011559
],
[
-0.05016104,
-0.04024332,
0.26330312
],
[
0.11225129,
0.0968927,
-0.20625171
],
[
-0.01241538,
-0.05558807,
-0.12945108
],
[
0.04496411,
0.15851258,
-0.15510836
],
[
-0.13814827,
-0.03470026,
0.17472303
],
[
0.17777134,
0.04045104,
-0.03196797
],
[
-0.0472061,
-0.05466273,
-0.14167348
],
[
0.04735639,
0.03724552,
0.01477397
],
[
0.19742019,
0.13990493,
-0.03804207
],
[
0.0344463,
-0.00394286,
0.22305396
],
[
-0.08228524,
0.03402665,
0.07524766
],
[
0.06399028,
0.00896421,
-0.25597957
],
[
0.10467655,
-0.12856345,
-0.12193266
],
[
0.08186059,
0.09387366,
-0.13954767
],
[
0.11658253,
-0.09848949,
0.00344297
],
[
0.11531376,
0.0264101,
0.07102165
],
[
-0.17608055,
-0.00544692,
0.15192416
],
[
-0.27001769,
0.03688623,
-0.02546891
],
[
-0.12128332,
-0.15848643,
0.11671398
],
[
0.03447764,
-0.21145161,
-0.07888025
],
[
-0.03358199,
0.32904184,
-0.09230413
],
[
-0.13742163,
-0.08101588,
-0.06190892
],
[
0.11235787,
-0.04671962,
-0.01876374
],
[
-0.2435975,
0.02746825,
0.22062736
],
[
0.00781376,
0.06636798,
-0.08172265
],
[
0.0610988,
-0.08070954,
-0.08103168
],
[
0.02275811,
-0.00475597,
0.09788579
]
] |
[
[
0.06604300588730698,
-0.000045750261892724284,
0.000018549765122125045
],
[
0,
0.023440611673167164,
-0.0001835690249013525
],
[
0,
0,
0.023497540477904345
]
] | true
| null | null | null | null | null | 0.346856
| 0.197757
| null |
CO_6085987204801744804853506
|
6085987204801744804853506788569179723529411227790103928851982103224862123153008267891789417970493798655569666441603808740386775426776282920704655552351750
|
5006530842334055689216435739573559414348208611601920122602408053970741482873692679227207757641179261434075006813831120061873237496546478780195930768118920
|
[
[
9.312809,
0,
0
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] |
[
[
9.302583535718,
9.499597014095999,
9.493752751506
],
[
0.0042373280949999995,
0.0008267493419999999,
3.1562248960439994
],
[
9.299314739759,
0.016886592881999996,
6.33332758869
],
[
0.011510631923999998,
3.16597483656,
9.48780395739
],
[
9.302862919988,
3.1904352136439993,
3.1785851397419993
],
[
0.009601506079,
3.1715245103039997,
6.324508929042
],
[
9.308050154601,
6.355906398306,
9.499834585746
],
[
9.310527361795,
6.333584166071999,
3.167314740666
],
[
9.304213277293,
6.346470052368,
6.333356097287999
],
[
3.095996788005,
9.494760055301999,
0.00041812610399999997
],
[
3.111642307125,
9.500414260571999,
3.172123190862
],
[
3.08924500148,
9.498950819208,
6.3317501129339995
],
[
3.1078054298169997,
3.1676378381099997,
0.0045138613499999996
],
[
3.10870877229,
3.1716955618919997,
3.180267147024
],
[
3.0948047484529995,
3.1760098630559996,
6.332728908132
],
[
3.1001503008189997,
6.343894775681999,
0.0010548181259999998
],
[
3.101295776326,
6.335874356778,
3.16046317428
],
[
3.10787061948,
6.346337012244,
6.335570265065999
],
[
6.22775476257,
0.006300400157999999,
0.00025657738199999996
],
[
6.213850738732999,
0.0036015862139999995,
3.1631049710279995
],
[
6.216281381882,
0.012182674211999998,
6.3383641076699995
],
[
6.2111686497409995,
3.1671817005419998,
0.0067280291279999994
],
[
6.1970224928699995,
3.1647394639799997,
3.180248141292
],
[
6.204593806587,
3.1577453546039993,
6.363556205435999
],
[
6.214279127946999,
6.342668905968,
0.0012733840439999998
],
[
6.212379314911,
6.337983993029999,
3.1534880706359996
],
[
6.20447274007,
6.349358923631999,
6.324736997825999
],
[
1.557986381655,
1.587700839816,
1.5732089691659998
],
[
1.544222049953,
1.579100746086,
4.76492706972
],
[
1.5529760904129999,
1.585667226492,
7.928345635325999
],
[
1.5486735726549998,
4.743317552435999,
1.5944383718099997
],
[
1.558284391543,
4.759529441831999,
4.743346061034
],
[
1.5413537047809998,
4.754492922852,
7.921380034548
],
[
1.552044809513,
7.923670225253999,
1.595379155544
],
[
1.5483010602949998,
7.918101545778,
4.751699080248
],
[
1.538820620733,
7.9126088892299995,
7.9216461147959985
],
[
4.657531349889,
1.5853536319139998,
1.5725912828759998
],
[
4.6579876775299995,
1.5788916830339998,
4.7532955617359995
],
[
4.648963565609,
1.5825407835779997,
7.939444982813999
],
[
4.650388425386,
4.762722404808,
1.5979639350959998
],
[
4.6502207948239995,
4.7466815669999995,
4.770704812248
],
[
4.647603895495,
4.763292576767999,
7.929229401863999
],
[
4.650854065836,
7.92230181255,
1.5751190452319999
],
[
4.668380772374,
7.921655617661999,
4.7371787009999995
],
[
4.672822982266999,
7.9232235905519985,
7.918909289387999
],
[
7.772908093423,
1.603627643232,
1.580687724708
],
[
7.7563033549760005,
1.6097569918019998,
4.759006784202
],
[
7.764098176109,
1.5639246690839999,
7.928364641057999
],
[
7.76744147454,
4.761344489238,
1.5844603625099998
],
[
7.746757725750999,
4.764176343306,
4.75480651743
],
[
7.771939561287,
4.747175716031999,
7.90343862354
],
[
7.760671062397,
7.921551086136,
1.5907132483379998
],
[
7.757355702392999,
7.936461082889999,
4.753704184974
],
[
7.758091414304,
7.917949499921999,
7.911943688609999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_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_1960048180244350831990439
|
1960048180244350831990439244181336148348597756316674684208248375982062087773862091352121384839181255204533190594671838976922301125746927876751953416025728
| 2025-04-16T18:49:16
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.450893
|
[
[
-0.10724451,
-0.19065016,
0.11921804
],
[
-0.09618077,
0.02374567,
-0.15037037
],
[
0.25883703,
0.2190345,
0.11138591
],
[
0.24095325,
0.14811418,
0.03137166
],
[
-0.16067124,
0.15621725,
0.13226994
],
[
0.0878279,
0.08039576,
-0.30224718
],
[
0.00328688,
0.07441521,
0.04216441
],
[
-0.04948394,
-0.12109657,
-0.10259823
],
[
-0.12155511,
-0.23995637,
-0.02146812
],
[
-0.0045362,
0.15921255,
0.03408618
],
[
-0.00377105,
-0.17246376,
0.00688065
],
[
-0.10319006,
-0.18277214,
-0.174141
],
[
-0.3120548,
-0.18973815,
0.05252686
],
[
0.06302293,
-0.03839269,
0.02982171
],
[
0.10863829,
0.0141567,
-0.00606094
],
[
0.293791,
-0.08630723,
0.00563319
],
[
0.04652242,
-0.0340725,
0.16219382
],
[
0.12278011,
0.26973466,
-0.09949506
],
[
-0.21176111,
-0.11382752,
-0.0502073
],
[
0.10305765,
0.18103234,
0.14137155
],
[
-0.12683109,
0.13055413,
-0.05783079
],
[
0.03526908,
0.02408041,
-0.0402212
],
[
0.11919271,
-0.1678907,
0.15475735
],
[
-0.02592532,
-0.19233686,
-0.00611392
],
[
0.05137831,
0.06910926,
0.25174334
],
[
-0.09482859,
-0.13205235,
-0.0726247
],
[
-0.08308237,
0.08941914,
-0.13474126
],
[
0.15140604,
-0.06406214,
-0.02382024
],
[
-0.03135469,
-0.26516171,
0.33081029
],
[
-0.08921146,
-0.08754156,
-0.17008519
],
[
-0.3998705,
0.07061331,
-0.08795801
],
[
-0.06297189,
0.09268653,
-0.19976413
],
[
-0.12504678,
0.04556766,
0.22721163
],
[
-0.01500608,
0.07547929,
0.2055526
],
[
0.00400692,
0.05134046,
-0.07381864
],
[
-0.12107209,
0.11070589,
-0.0033726
],
[
0.13019165,
-0.04421705,
0.04397341
],
[
0.11314721,
-0.0031624,
0.0024493
],
[
-0.0193755,
0.10858633,
-0.01502891
],
[
0.15153102,
0.10239516,
-0.16562265
],
[
-0.00309685,
0.1211569,
-0.11602284
],
[
-0.06651052,
0.17156316,
0.16140332
],
[
-0.03297563,
0.099117,
0.10230121
],
[
0.23326564,
-0.04485275,
-0.23590335
],
[
-0.18032868,
-0.1424047,
0.01667589
],
[
-0.12873821,
-0.00448912,
0.1397758
],
[
-0.01373891,
-0.04845775,
-0.09241988
],
[
-0.02232611,
0.12256016,
0.02869871
],
[
0.12675653,
0.09367874,
-0.08484663
],
[
-0.07325316,
-0.10943623,
0.05563527
],
[
0.09718518,
-0.12360124,
-0.05569454
],
[
0.15346948,
-0.13971586,
-0.02223912
],
[
-0.14703955,
0.07014537,
0.20083355
],
[
0.33751551,
-0.03615821,
-0.22602877
]
] |
[
[
0.004049453671818303,
0.00014258103447167716,
0.02689741532895548
],
[
0,
0.0040905165603574885,
-0.00014402906458888207
],
[
0,
0,
0.0027891619076108294
]
] | true
| null | null | null | null | null | 0.425123
| 0.216112
| null |
CO_1093237543440400624423163
|
10932375434404006244231636486059485915012478710419914116261740614470276288982734688167592529679830839335041286956222663214878250929085969516858658848824466
|
7742214969384170520417465222212205041708676019958657220213021354260312598848319978732727091567586149926673002497001710028012220546219953042940547419656570
|
[
[
9.502866,
0,
-0.380115
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.013522578317999998,
0.011222884745999999,
9.491197240268999
],
[
0.007155658097999999,
0.0011498467859999998,
3.171523369689
],
[
9.485399732291999,
9.491871184037999,
5.945254129134
],
[
9.48851667234,
3.161242409292,
9.122412698514
],
[
0.010624204188,
3.1635706114619997,
3.1593730050899995
],
[
9.490721337252,
3.163180993956,
5.976704814245999
],
[
9.495083152745998,
6.328043995193999,
-0.37824521579099996
],
[
0.008048927502,
6.344037318671999,
3.1740058983689994
],
[
0.008048927502,
6.353122058568,
6.340360849569
],
[
3.1753446624359998,
9.495425255922,
9.374654732094001
],
[
3.1637511659159996,
0.01810295973,
3.040450979598
],
[
3.171001852674,
0.013978715886,
6.222433203603
],
[
3.1916135690279996,
3.1814455024079993,
9.368663364521998
],
[
3.1650910700219996,
3.1775588302139997,
3.037917135357
],
[
3.158049446316,
3.1599310137839995,
6.206672890889999
],
[
3.145667211918,
6.33902930829,
9.372116707766999
],
[
3.164967532764,
6.345367719912,
3.0345675651539996
],
[
3.162145181562,
6.314939542979999,
6.216420550563
],
[
6.354556991333999,
0.010054032227999998,
-0.250542922707
],
[
6.323805716958,
9.495178181405999,
2.9029113188909994
],
[
6.340321698066,
9.495054644147999,
6.080655264309
],
[
6.334619978466,
3.1664594827259993,
-0.25160800317299997
],
[
6.327920457936,
3.182709383586,
2.9049228854099995
],
[
6.335684299457999,
3.178395082422,
6.077961392031
],
[
6.322456309986,
6.3296784881459995,
9.237271679109
],
[
6.337698907049999,
6.347591390555999,
2.920905185193
],
[
6.339932080559999,
6.331712101469999,
6.089403982878
],
[
1.5728193516599998,
1.5899815276559999,
1.515285140166
],
[
1.58408024787,
1.6031144884679998,
4.666298664068999
],
[
1.5903046251,
1.587995428662,
7.864144212384
],
[
1.607476303962,
4.746881127186,
1.523943390123
],
[
1.584859482882,
4.746120897906,
4.703366683502999
],
[
1.5899435161919997,
4.745227628502,
7.844839330175999
],
[
1.5819040915559999,
7.915412234699999,
1.503404276634
],
[
1.583966213478,
7.921199480094,
4.693604959467
],
[
1.587425256702,
7.913217072653999,
7.853312085596999
],
[
4.740457189769999,
1.5846979341599998,
1.3906511314289998
],
[
4.745408182955999,
1.585420151976,
4.5603336059999995
],
[
4.759729002018,
1.5754326398099998,
7.729593772851
],
[
4.742034665525999,
4.749446901005999,
1.407769214067
],
[
4.750634759256,
4.7464059838859995,
4.572839377457999
],
[
4.758341583582,
4.736066865678,
7.720469501085
],
[
4.748857723313999,
7.909387417655998,
1.3876353015569998
],
[
4.729082259167999,
7.922349326879999,
4.582767212441999
],
[
4.760004585131999,
7.925000626494,
7.730846630693999
],
[
7.924553991791999,
1.587510782496,
1.259704558242
],
[
7.916257989773999,
1.588290017508,
4.436350353404999
],
[
7.920144661967999,
1.5742732901579999,
7.597940947559999
],
[
7.911173956463999,
4.75086282804,
1.275928991928
],
[
7.927414354457999,
4.763644182809999,
4.433680427751
],
[
7.914195867851999,
4.758854738346,
7.61005748205
],
[
7.91004311541,
7.930293722856,
1.271137266819
],
[
7.924677529049999,
7.916913687527999,
4.4231466909509995
],
[
7.896026388059999,
7.919089843841999,
7.622026152407999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_6_strain_-0.0400"
] | 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_1958586987740241035758489
|
1958586987740241035758489395498578257286467270780659948006891585812281963538539580737721071921825714697204032232195654499933893032799735749748808548216848
| 2025-04-17T18:37:27
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.959117
|
[
[
0.94120547,
-0.25430823,
-0.30690837
],
[
0.02759616,
-0.22993557,
-0.23186428
],
[
0.1270231,
-0.26891274,
0.77913731
],
[
1.06478262,
-0.17386671,
0.12759264
],
[
0.1801998,
-0.36066529,
-0.08848996
],
[
1.05423093,
0.23802508,
-1.15873303
],
[
1.28292697,
-0.95086865,
0.80827832
],
[
-0.00232574,
-0.11387928,
1.81649378
],
[
1.25756856,
-1.49408721,
-1.73620659
],
[
0.2995688,
-0.55278346,
0.83597745
],
[
0.87470854,
-0.38423278,
-1.05482247
],
[
0.85227752,
0.12833402,
-0.00241886
],
[
0.13159236,
-0.35045252,
-1.23267307
],
[
0.88168398,
-1.00183564,
-1.33890771
],
[
0.58632417,
-0.16811052,
0.61264217
],
[
0.50435933,
0.09560409,
0.84650258
],
[
1.21239143,
-0.42852816,
-0.08977699
],
[
0.13377597,
0.16087216,
0.13285231
],
[
0.41819225,
-0.93691392,
-0.05919163
],
[
0.67264503,
0.49915602,
0.19839554
],
[
0.51806042,
0.20174781,
-1.34158705
],
[
0.03970876,
-0.17099737,
0.84412591
],
[
-0.28377449,
-0.61478387,
0.07010072
],
[
0.66850825,
-1.24609534,
-0.56392961
],
[
-0.24002394,
0.1724754,
-0.4752079
],
[
0.08098628,
-1.77245109,
-0.51419324
],
[
1.55099319,
0.0244669,
0.58278395
],
[
-0.75621859,
0.27630156,
-0.3582911
],
[
0.28030835,
1.06454371,
0.20641269
],
[
-0.70266541,
0.64743091,
-0.08758504
],
[
-0.27437407,
0.71922588,
-0.14844674
],
[
-1.50868989,
1.19171368,
0.23998752
],
[
-0.17591897,
-0.01877126,
1.72456062
],
[
-0.39466216,
0.60984364,
0.18233732
],
[
-0.9467283,
-0.14205852,
-0.26342365
],
[
-0.17037547,
-0.00964656,
0.17085568
],
[
-0.44313245,
-0.22020857,
-0.05015524
],
[
-0.11183777,
-0.48425535,
0.54675664
],
[
-0.6787741,
0.47995133,
-0.58563797
],
[
-0.12705192,
0.87697135,
0.63440685
],
[
-0.04890383,
0.15424838,
-0.11943302
],
[
-1.55661347,
-0.14955451,
0.43602785
],
[
-0.42576532,
0.5999692,
-0.45323982
],
[
-1.38382647,
1.2293012,
1.23702512
],
[
-1.01169849,
0.19530876,
-0.15805912
],
[
0.25290955,
0.32902849,
-0.88974258
],
[
-1.28629301,
-0.4636967,
0.41240439
],
[
-0.61115936,
-0.25525682,
0.95499326
],
[
0.051315,
0.48976256,
0.65078221
],
[
0.01213582,
-0.26744775,
-0.71292117
],
[
-0.29723153,
0.14472095,
-0.70262931
],
[
-1.4154213,
1.19038526,
-1.59248023
],
[
0.24049097,
0.31673627,
0.99764378
],
[
-1.34500355,
1.4484798,
0.26787915
]
] |
[
[
0.04212898822995983,
0.00031928439933455807,
-0.001131579363013509
],
[
0,
0.04140034197158596,
-0.0025766884539475112
],
[
0,
0,
0.04383683364754789
]
] | true
| null | null | null | null | null | 2.61308
| 1.148085
| null |
CO_1045164468843096503762377
|
10451644688430965037623775133465467749319021669988298363354636775721404403107708935351230307617899595279854634554291012361888247233074652173479663116505538
|
3917375251339507453554045464554217723572463505337685620129434485502510472678783240912610855421217162042610772049251818418732536951881926655469479137723955
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.383157442594,
0.02853936542,
0.036033311373
],
[
0.000311853993,
0.003921800215,
3.1668961991569997
],
[
9.418907250337,
0.030353788652,
6.243553192884999
],
[
9.374671233935999,
3.1454727748499995,
0.007437245227
],
[
9.432477624093,
3.1757793128969998,
3.179067955005
],
[
9.358813930898,
3.161613581518,
6.379918438914999
],
[
9.383450396345,
6.356491588956,
9.378385131488999
],
[
0.026923394729,
6.271327098503999,
3.0130482292769996
],
[
9.343315732457999,
6.417123565291999,
6.370628969971999
],
[
3.1315810969799998,
0.022406236890999996,
9.412311065878999
],
[
3.0992144325549997,
0.030391589136,
3.215639923275
],
[
3.108740154523,
9.426807551492999,
6.3046954757550004
],
[
3.1327056613789996,
3.152484764632,
0.090503808817
],
[
3.097078705209,
3.2089208872439996,
3.2480160378209995
],
[
3.0974850604119997,
3.13063608488,
6.289178377073
],
[
3.1068595804439996,
6.273708528996,
9.346226369726
],
[
3.0733778017409996,
6.320458277582999,
3.106906831049
],
[
3.119891297303,
6.2857290829079995,
6.254241279735999
],
[
6.270892392937999,
0.07393774670399998,
0.06473332885
],
[
6.245849572287999,
0.009450120999999999,
3.1739459894229998
],
[
6.261347770728,
0.00481956171,
6.401587566368
],
[
6.28603148678,
3.1661968902029995,
9.402019884109999
],
[
6.312756428968,
3.2304860633659995,
3.157436628036
],
[
6.237382263871999,
3.252240241908,
6.322820807833
],
[
6.311594064084999,
6.300178317916999,
0.048819325085999996
],
[
6.302068342117,
6.396654603206,
3.162870447611
],
[
6.187740778258999,
6.327205663977,
6.257236968092999
],
[
1.6291252594319998,
1.532800176079,
1.6189569292359998
],
[
1.556085274223,
1.484037551719,
4.737591360446
],
[
1.629049658464,
1.522263291164,
7.894649983641999
],
[
1.579625525634,
4.64974303563,
1.5229436998759998
],
[
1.644528956662,
4.635208749532,
4.696643986153
],
[
1.593337651205,
4.710658515595999,
7.735264242856
],
[
1.6375547673639999,
7.818727711527999,
1.5182564398599998
],
[
1.645190465132,
7.846038561218,
4.730276966791999
],
[
1.609610759567,
7.878225673343999,
7.849516205745999
],
[
4.758929733664,
1.5838402796,
1.612039440664
],
[
4.745529462086,
1.6070875772599997,
4.72420998911
],
[
4.781515522854,
1.5490071335939999,
7.924691918301
],
[
4.731855136999,
4.6626424507949995,
1.521951437171
],
[
4.732592246437,
4.727167876983,
4.704752189971
],
[
4.816273067891999,
4.737893764318,
7.837013695663
],
[
4.765365266064999,
7.8245300858219995,
1.5829425181049999
],
[
4.802655443530999,
7.808275877702,
4.638109936678999
],
[
4.8088169224229995,
7.860223192838999,
7.891314090929
],
[
7.865571961324999,
1.5386120004939998,
1.655821851257
],
[
7.948969279149999,
1.638528129827,
4.712992695483
],
[
7.914344035805999,
1.5719236770189997,
7.828612538093999
],
[
7.875664690553,
4.671223160663,
1.5364006721799999
],
[
7.888790908622,
4.788640914087999,
4.787988855738999
],
[
7.894791735456999,
4.719314826432,
7.928547567668999
],
[
7.996607339111,
7.7975783407299994,
1.6615391744619998
],
[
7.883413789772999,
7.887278889261999,
4.661073730708999
],
[
7.938129990363,
7.823036966704,
7.879964495608
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_29_of_40_of_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_8560508504244360137575718
|
8560508504244360137575718252725262091416195533701149168615618720372551434893679539483610781333458712299563007427061828823489579879909008601633579545672199
| 2025-04-16T21:40:11
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -562.904304
|
[
[
2.21191143,
-1.89645817,
-1.2518451
],
[
1.74061259,
2.28072106,
3.4534773
],
[
-2.82159511,
-2.011346,
-3.10514109
],
[
-1.31405645,
-3.46161512,
-0.3697592
],
[
1.48157054,
-1.51459315,
-2.99153398
],
[
1.13559207,
1.08629984,
-2.72406539
],
[
-1.05923187,
-0.93648332,
-0.56309552
],
[
-1.15774882,
-1.99533503,
1.2321974
],
[
-2.77929282,
-1.99613499,
1.11284884
],
[
-1.37113067,
-2.19796248,
1.66935969
],
[
-1.673832,
1.14175209,
-1.27923288
],
[
-0.00850788,
-2.74377528,
-1.28012905
],
[
0.03419317,
1.51556056,
-0.10967738
],
[
1.7341639,
-2.04263533,
-1.79370455
],
[
0.67741459,
1.63055936,
2.11333875
],
[
1.34957142,
0.04377276,
-0.90314932
],
[
3.84184355,
-1.71192697,
2.3856639
],
[
-0.81218934,
1.09852591,
2.20975915
],
[
3.41782693,
-3.11545128,
2.31471018
],
[
-0.84933893,
-5.06469828,
-3.63165514
],
[
-0.00370684,
-1.18483925,
1.52620484
],
[
0.3993973,
-0.38790832,
0.48675848
],
[
-0.27368942,
0.58686556,
-0.64355859
],
[
2.2147356,
-2.22337531,
-1.7726954
],
[
0.98437168,
0.92320311,
-1.71716794
],
[
1.33254077,
2.09690333,
-0.79967343
],
[
1.4262291,
3.13467191,
-0.53318716
],
[
-0.36683498,
1.20295923,
-0.74989364
],
[
-0.4568541,
-2.97905775,
-2.68306037
],
[
-0.09943398,
-0.43302155,
2.94403848
],
[
0.45108427,
1.10486443,
0.54967016
],
[
-0.01662509,
2.2268649,
1.61092651
],
[
0.79955016,
0.96610743,
-2.92706906
],
[
0.72572112,
1.26864469,
-2.01924388
],
[
0.20673537,
0.94446263,
0.06297096
],
[
3.40098808,
0.6188007,
1.12262517
],
[
-0.41508874,
2.33010119,
0.26516477
],
[
-0.92936073,
1.10602043,
-2.37730607
],
[
-2.12436128,
1.05673393,
2.83421293
],
[
-2.15544797,
-0.61870233,
1.94626192
],
[
0.49796753,
1.1679765,
0.42036678
],
[
-1.78902754,
-1.4461353,
-0.47401727
],
[
-0.9387139,
1.05568394,
-0.14081837
],
[
0.63625569,
0.05156353,
-1.11719707
],
[
-1.11825505,
0.61867025,
1.76444534
],
[
0.14309458,
0.79284628,
2.01938141
],
[
3.6095469,
3.49448028,
1.48541756
],
[
-2.17476119,
3.22724636,
-2.06694286
],
[
-3.31663143,
0.86036741,
0.84176586
],
[
-1.96055863,
2.92986975,
3.47502348
],
[
-0.1445631,
2.94649416,
2.57648425
],
[
-1.75646758,
-1.16816075,
-2.63237837
],
[
2.25701947,
-1.38684729,
0.42796177
],
[
-2.82263241,
-2.99313026,
-0.19383782
]
] |
[
[
0.09981166116389258,
0.0031127716727696246,
0.001264741960214228
],
[
0,
0.10610406979669741,
-0.0004654855090992475
],
[
0,
0,
0.11215368372450539
]
] | true
| null | null | null | null | null | 6.28979
| 2.966337
| null |
CO_4852525680118467533968064
|
4852525680118467533968064157174923869313309384105386650493645222877840227300893177557402804691365533063597876416450787388594821562492226892206498002996583
|
7057308257006296185191739989638731366576012029990119422580107148238021108265735470371387879101382857884811327739332487702291701361887744449828221428935798
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.00642608228,
0.201174175848,
0.24747976874799998
],
[
9.22397960447,
9.367857696695,
3.0739164586379997
],
[
0.33417517880199993,
0.17400507797299997,
6.593217120006
],
[
0.18857716455499998,
3.367862472343,
0.07207607286699999
],
[
9.340849250877,
2.9905474911759997,
3.309507975168
],
[
9.340556297126,
3.042135701715,
6.530808520921999
],
[
0.05396019091,
6.487829370614,
0.0015876203279999999
],
[
9.423972515193,
6.488812183197999,
3.042268003409
],
[
0.150408125836,
6.502014002234999,
6.090073777724
],
[
3.284313952582,
0.127831786767,
9.178467821734
],
[
3.3302226403999997,
9.341340657168999,
3.3289657743069996
],
[
3.168795673478,
0.13373811239199998,
6.404828957871
],
[
3.2487625973799994,
3.004826624007,
0.063485912878
],
[
2.9815131755,
3.221376146722,
3.215337519403
],
[
3.0690779966859996,
3.1742294930529997,
6.210090314423999
],
[
3.089424107199,
6.384520647842,
0.024787667382999996
],
[
2.7947787845399996,
6.408835809174999,
2.925672410511
],
[
3.1287460606799997,
6.129924937981,
6.0319838839369995
],
[
5.973790038819,
0.18770775342299997,
9.249012974999
],
[
6.249213815364,
0.502538534538,
3.399699929992
],
[
6.285587331093,
9.432335872278,
6.273425025366
],
[
6.382706224609999,
3.2044037294059997,
9.365296713904
],
[
6.266025580622999,
3.085209353233,
3.1339247269879995
],
[
6.123820159815,
3.346316196463,
6.396928656715
],
[
6.3511995211959995,
6.322357751903999,
0.136119542884
],
[
6.150790805149,
5.9862169479339995,
3.2005669802799996
],
[
6.211640134267999,
5.977844140728,
6.248448355562999
],
[
1.6587797391299999,
1.438355666805,
1.793670766284
],
[
1.5702510056019998,
1.7390679671459999,
4.940542159042
],
[
1.7293721429999998,
1.722785408663,
7.842116761002999
],
[
1.6317429429489998,
4.634414939368,
1.540596525904
],
[
1.453948366455,
4.589933219821,
4.567234029179
],
[
1.6045927453159998,
4.728708246706,
8.079371498829
],
[
1.5276026095289998,
7.919173047636999,
1.605358205117
],
[
1.530607748007,
7.916082858069999,
4.6815426927949995
],
[
1.487099390923,
7.775984814245,
7.763671306581999
],
[
4.665477487095,
1.3608079738789998,
1.549687542306
],
[
4.666800504035,
1.560621332303,
4.943670149092999
],
[
4.927841196417999,
1.6431019883909999,
7.667185571172
],
[
4.941789575014,
4.656632173838999,
1.3783662986969998
],
[
4.572100841494,
4.567744335713,
4.574151517751
],
[
4.793819580395999,
4.858997064933,
7.970855759386
],
[
4.8436689686709995,
7.693551408762,
1.6453794675519997
],
[
4.613719174378,
7.744638762888,
4.785361722100999
],
[
4.864251332208999,
7.7209000589359995,
7.629044882815999
],
[
7.783809514432999,
1.6185222236699999,
1.3989864627189998
],
[
7.734234179666999,
1.334498837015,
4.885759807605
],
[
8.104839574923998,
1.3852270865429999,
8.099783760189
],
[
8.20998162117,
4.731032976471999,
1.477602019318
],
[
7.999612477588999,
4.4397896973729996,
4.431870495975
],
[
7.959638465758999,
4.5770905053819995,
7.644259577625999
],
[
7.837958707763,
8.002107309532999,
1.789267009898
],
[
7.409064966178,
7.86741473492,
4.654779950122999
],
[
8.152260282102,
8.157108194175,
7.889972173746999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_1_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_8577678433454869289617994
|
8577678433454869289617994275146507356083496558288938015886135451323847287562690561602232538981172248018994975331171139962267952853125385222005195836669400
| 2025-04-17T18:16:17
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.009424
|
[
[
-0.36808833,
-0.67116697,
0.99445701
],
[
0.46873449,
0.98776405,
0.04332359
],
[
0.15061029,
-0.45228137,
-2.29644809
],
[
0.78844394,
0.72664099,
0.57161393
],
[
-0.11156523,
0.4907708,
-0.67692089
],
[
1.55511125,
0.44898919,
-1.3430082
],
[
0.45203927,
0.57333214,
-0.04755561
],
[
1.78358824,
-0.63188973,
-1.13501423
],
[
-0.20718547,
1.17403778,
-0.8422154
],
[
0.30789171,
-0.56062107,
0.30662582
],
[
0.50730208,
-1.77914833,
-1.33180442
],
[
-0.21771936,
-0.76963875,
-0.43259868
],
[
0.79248245,
-0.78663839,
0.198012
],
[
-0.50261015,
0.43968116,
-0.43340689
],
[
0.61115283,
0.76626952,
-0.68351792
],
[
0.69997926,
0.6495296,
0.46704992
],
[
-0.86762474,
1.27591328,
0.10686848
],
[
0.14367476,
1.15134904,
-0.72908513
],
[
0.70750368,
0.96786192,
-1.02038117
],
[
1.67483506,
0.26424482,
0.44039676
],
[
0.8883176,
-1.23526759,
-0.03126089
],
[
0.16646476,
-0.12504097,
-2.38853113
],
[
-0.17122349,
-0.16983605,
-0.04140546
],
[
-0.71080015,
-0.19373062,
-0.71214889
],
[
0.6682295,
-0.09383431,
-0.37533997
],
[
-0.97001983,
1.23545778,
-0.00709897
],
[
0.01780356,
-0.06434887,
-0.56396818
],
[
-0.19508744,
0.48095901,
-0.44542923
],
[
0.73100389,
0.94827962,
0.18937207
],
[
-0.76043888,
0.78894071,
0.75130511
],
[
-0.17609213,
-1.51865058,
-0.27840189
],
[
-0.49458526,
-0.10536756,
0.5281054
],
[
0.80100258,
0.22152565,
1.02723053
],
[
-0.13695026,
0.3739987,
0.35179912
],
[
0.17333406,
-0.85576081,
-0.09257611
],
[
-1.18925261,
-1.39122681,
-0.14317651
],
[
-0.7497024,
0.95508251,
0.34840153
],
[
1.11700086,
1.61956058,
0.51585193
],
[
-0.76743265,
-0.64244947,
0.3474267
],
[
-0.49318721,
-1.09766128,
0.66358675
],
[
0.87205868,
-0.29150417,
1.05610005
],
[
-0.45596041,
-0.864763,
0.31586051
],
[
-0.21887224,
-0.51769289,
-0.27087601
],
[
-1.25911845,
-0.59594169,
1.2548393
],
[
-0.0746832,
0.37348975,
0.7298133
],
[
0.1183752,
0.31536436,
-2.07729118
],
[
-0.14197661,
-1.22876182,
1.41022681
],
[
-1.3754656,
0.34994067,
2.40109333
],
[
-0.30168679,
0.37684176,
0.74571615
],
[
-1.60583993,
-0.40990646,
0.9495438
],
[
0.01799664,
-0.02779942,
0.83084163
],
[
-0.99585115,
0.23619478,
-0.75207085
],
[
-0.60855238,
-0.23550703,
1.1309254
],
[
-0.0873643,
-0.87558412,
0.47514494
]
] |
[
[
0.042270701694663,
-0.002264475684452579,
-0.0011797013983740688
],
[
0,
0.04465530770526145,
0.0011863361225748826
],
[
0,
0,
0.04480773784113378
]
] | true
| null | null | null | null | null | 2.789196
| 1.318801
| null |
CO_2606799445263294103516811
|
2606799445263294103516811154054577867772951436107547510729116619791524363771011471555648603221214192457384225216532900990880372265724196988492264131763304
|
3648768787288359436222719294185309505239021525862071403375465898462942128042647419692177974431539899508222006417922029729607485005864154820815539184389265
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.017756777358999998,
0.031809107286,
9.428905478354999
],
[
9.398277636193999,
9.370418679485999,
3.173482933494
],
[
9.447635618177,
9.444432027158,
6.434266084786
],
[
9.354901580804,
3.0594388732659996,
9.438090995967
],
[
0.044642371603999996,
3.112832056916,
3.200103924351
],
[
9.344232394194998,
3.1014068606269998,
6.372235490541999
],
[
9.407623805863,
6.266450836068,
0.009402870394999999
],
[
9.402454589676,
6.3425810108439995,
3.2457196584179995
],
[
0.031270450389,
6.233847918617999,
6.3749476752689995
],
[
3.1480999084879997,
0.05877975261999999,
0.008164904543999998
],
[
3.0490626404079997,
0.079040812044,
3.2533648063069998
],
[
3.1822337455399996,
0.028548815540999996,
6.346644562873999
],
[
3.0591459195149997,
3.2311759221989993,
0.003420943802
],
[
3.1737664371239998,
3.115969497088,
3.1656109827009997
],
[
3.0853889055319996,
3.089008301875,
6.338130003852999
],
[
3.0885735963089997,
6.2858991850859995,
9.392248458995999
],
[
3.2158005753319996,
6.243619343731999,
3.1338774763829997
],
[
3.1515019520479997,
6.213898713187,
6.321384389441
],
[
6.2580213281359995,
9.372100801023999,
0.07770834498299999
],
[
6.162310502647999,
9.405535329122,
3.127876649548
],
[
6.244573805952999,
0.11806981177399999,
6.271213697052
],
[
6.2773846260649995,
3.1352949945329995,
0.200748920403
],
[
6.294205841445,
3.15246586439,
3.186316197812
],
[
6.311594064084999,
3.221612399747,
6.343715025363999
],
[
6.260175955724,
6.3154213630900005,
0.012814364076
],
[
6.399328987449,
6.194422013805999,
3.1373173204269995
],
[
6.321223737384,
6.347655725820999,
6.302890502644
],
[
1.5798334282959998,
1.557228738864,
1.603893436362
],
[
1.466961183072,
1.512274513267,
4.750585276820999
],
[
1.6495753212759998,
1.553023435019,
7.857038502061999
],
[
1.5794081728509999,
4.825997242401,
1.576034479654
],
[
1.6362506506659997,
4.709883605673999,
4.683451617237
],
[
1.500556363227,
4.6870426632169995,
7.811120364123
],
[
1.6094879079939999,
7.855535932822999,
1.5420329442959997
],
[
1.601993962041,
7.912198858338999,
4.772991513711999
],
[
1.687300204308,
7.967765569818999,
7.889717020479999
],
[
4.7427983771169995,
1.537203932465,
1.548298374519
],
[
4.615410746037,
1.500981618672,
4.687751422292
],
[
4.820544522584,
1.6764798157629999,
7.864938803218
],
[
4.75785241987,
4.80274049462,
1.498968742899
],
[
4.703684326298,
4.714306262302,
4.630776642782999
],
[
4.756897957649,
4.796579015728,
7.825408947074999
],
[
4.722754670475999,
7.8981559785329996,
1.5553387146639999
],
[
4.830769553506,
7.868756652101999,
4.617272419873999
],
[
4.755452089136,
7.878433576006,
7.786275996014
],
[
7.8667154259659995,
1.509430026846,
1.7092339351489998
],
[
7.827875428655999,
1.6758844581399999,
4.629094521244999
],
[
7.935871411443999,
1.5532974885279998,
7.734602734386
],
[
7.9309006477979995,
4.669559939367,
1.5055649273569998
],
[
8.009289401493,
4.7597613443119995,
4.653844388144
],
[
7.848372741105,
4.738753725329,
7.813756947881999
],
[
7.958211497488,
7.831759428387,
1.598091062068
],
[
7.922414439139999,
7.919116346911,
4.678906109035999
],
[
7.880040096576,
7.944338719859999,
7.852483543739999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_15_of_40_of_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_8667042805906688967032900
|
866704280590668896703290053755587742957405579855004296620373127970621156746428146078817320481338302344823129444448228497382430795192288344079381442787293
| 2025-04-16T21:22:14
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -569.039977
|
[
[
-0.34030596,
0.21957338,
-0.08263492
],
[
0.99479311,
0.29973535,
-0.22020762
],
[
-0.77405576,
0.78790099,
-1.15931223
],
[
-1.4975398,
0.5828715,
-0.24686052
],
[
-0.47883162,
0.97072202,
-0.08081769
],
[
-0.2137427,
0.51725775,
-0.82048108
],
[
-0.35271552,
0.25481905,
0.3344346
],
[
-0.15707103,
0.70581705,
-0.47592124
],
[
-1.44283151,
0.66883653,
-0.0554434
],
[
-1.64155976,
1.21270494,
-1.16507764
],
[
-0.95177305,
0.83604557,
-0.95292737
],
[
-0.80996842,
0.50713062,
0.26896058
],
[
-0.47879201,
-0.2689267,
-0.41349496
],
[
-0.64891457,
-0.30380747,
0.13596458
],
[
-0.59113345,
0.72007237,
0.29567983
],
[
-0.83855746,
0.57231102,
-1.06526383
],
[
-0.48802069,
1.72294175,
0.18688281
],
[
-0.96327642,
-0.39267136,
-0.86337235
],
[
-0.80044562,
1.22916673,
-0.42667574
],
[
-0.73196699,
0.74461979,
0.6947622
],
[
0.10941442,
-0.4577209,
0.60236454
],
[
0.20411218,
0.01901098,
-0.5619872
],
[
0.56023048,
-0.19174902,
-0.88926795
],
[
-0.96419195,
1.91751338,
0.18728053
],
[
0.18618674,
-0.142573,
-0.96792379
],
[
-0.71259376,
1.45263594,
-0.63202477
],
[
1.11949439,
0.05407826,
0.45158892
],
[
2.36803602,
-1.27656852,
-0.2839848
],
[
0.47103991,
-0.02987499,
-0.44612023
],
[
1.97085205,
-1.19648047,
0.08547505
],
[
-0.29260407,
0.20064203,
0.82928625
],
[
0.20939114,
-1.37095334,
-0.43717785
],
[
0.23830699,
-0.78350447,
0.14845848
],
[
0.8090953,
-0.55680596,
0.3407158
],
[
0.67652393,
-0.00219906,
0.83580741
],
[
0.99369187,
0.89930905,
1.29720305
],
[
0.60534121,
-0.27617368,
0.54098832
],
[
0.27868078,
-0.09113573,
-0.52744188
],
[
0.30791132,
-0.12886067,
0.9045948
],
[
1.19391919,
-0.44474414,
1.14645607
],
[
-0.46277872,
-0.98224306,
0.53996259
],
[
0.66423732,
-1.3254929,
0.43195902
],
[
0.58916943,
-0.49887795,
0.74247883
],
[
0.99912058,
-1.14571308,
-0.1634012
],
[
-0.80671914,
-0.45058258,
0.44791612
],
[
-0.56790818,
1.48330662,
0.48648459
],
[
0.15570784,
0.05231034,
-0.49279467
],
[
0.25146223,
-0.42354888,
1.64696093
],
[
0.67883229,
-0.87671598,
-0.14793862
],
[
0.56603712,
-1.69782042,
-0.61778154
],
[
0.58205643,
-0.79783799,
0.27166843
],
[
-0.00767331,
-1.81838831,
0.26942893
],
[
0.2323272,
-0.69936238,
0.07257182
]
] |
[
[
0.030976135437065046,
-0.0010017497316860112,
0.001381252211067091
],
[
0,
0.030921428609576678,
-0.002783450926760646
],
[
0,
0,
0.03023132991156427
]
] | true
| null | null | null | null | null | 2.705156
| 1.262439
| null |
CO_2585225206982324483113234
|
2585225206982324483113234146402673260038355305033160316516801681517050554186302306711853199825273140871257386009497227432946668485591118658760441393812217
|
13343842026659217606351236183540691553212103875541390679601979762338061618784748888709217416736701233993587658395397664230801892455273701617536178833340423
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.051833913684999997,
9.44388392014,
3.138791539303
],
[
9.377052664428,
9.42356615999,
6.375231178898999
],
[
0.06839997579799999,
3.088894900423,
0.09100466522999999
],
[
0.087196266467,
3.1226507326349995,
3.1838780665939996
],
[
0.007115941112999999,
3.082761771894,
6.376223441603999
],
[
0.020478412207,
6.347712426547,
0.052325319977
],
[
0.004829011830999999,
6.315015007887,
3.1349453400559995
],
[
0.022954343909,
6.249062613427999,
6.330598257416
],
[
3.2453038530939997,
9.389876478624998,
0.013182918794999998
],
[
3.258297769469,
9.357472013715999,
3.253223054492
],
[
3.1892362852009994,
9.364739156765,
6.393318710493
],
[
3.2023908536329997,
3.0940452163679995,
9.411602306804
],
[
3.165951187057,
3.1202409517799996,
3.1226318323929996
],
[
3.16512902653,
3.121894722955,
6.290926649458
],
[
3.19773194398,
6.268359760509999,
9.416913274806
],
[
3.1806461252119997,
6.263096043113,
3.1717252109879994
],
[
3.1753446073309997,
6.165136088827,
6.2609697658879995
],
[
6.427821102264,
0.054895752889,
0.056587324548
],
[
6.381335957065,
9.375398893253,
3.157616180335
],
[
6.337638597561,
9.3830251409,
6.262226631980999
],
[
6.314126696512999,
3.1749193518859995,
9.410364340953
],
[
6.303835514744,
3.124465155867,
3.160734720265
],
[
6.272347711571999,
3.1220553750119997,
6.353013944428
],
[
6.3674442791949994,
6.227582488395,
9.446690606076999
],
[
6.291096751635999,
6.307171407457,
3.193932995338
],
[
6.360706342921999,
6.216525846824999,
6.333376592989999
],
[
1.5140794863779998,
1.543025207001,
1.550916058036
],
[
1.3983060540069998,
1.6521930047929998,
4.792713916239
],
[
1.5389238544869999,
1.551700418079,
7.946928053013999
],
[
1.440973350322,
4.848998836914999,
1.5753351706999998
],
[
1.565960650668,
4.707653377118,
4.667197409117
],
[
1.5728119883929998,
4.814269642239999,
7.914684240161999
],
[
1.5572854395899998,
7.983660673341,
1.5341893438659997
],
[
1.514013335531,
7.9031267421789995,
4.710176559424999
],
[
1.4907754879919999,
7.888233351483,
7.813813648608
],
[
4.669843442997,
1.5200425127289998,
1.4950091422
],
[
4.667669915167,
1.5803720851929999,
4.690047801694999
],
[
4.717179099086,
1.5903419628479998,
7.885077011069
],
[
4.677431890159999,
4.719371527158,
1.4674431392429998
],
[
4.646643395941999,
4.719815682845,
4.60665048387
],
[
4.755688342161,
4.779115192119999,
7.802029347721
],
[
4.703448073273,
7.929086224565999,
1.541995143812
],
[
4.700518535763,
7.866583124271999,
4.697806351035999
],
[
4.677753194274,
7.927678156537,
7.863644136641
],
[
7.948865327818999,
1.64602207578,
1.5715740225419998
],
[
7.864211143900999,
1.4983544850339998,
4.6987797134989995
],
[
7.862812525992999,
1.6155548856759998,
7.9364195184619994
],
[
7.827667525993999,
4.774163328715999,
1.4812592161449998
],
[
7.824917540782999,
4.7667355336099995,
4.726364616698
],
[
7.874256622523999,
4.849206739576999,
7.90795575401
],
[
7.861773012682999,
7.970222601279,
1.5510294594879999
],
[
7.875239435107999,
7.962577453389999,
4.708173133773
],
[
7.852530794345,
7.965998397192,
7.898940338576
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_6_of_12_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_8660947203897057118805317
|
8660947203897057118805317882226977854111390009940707503097368690632081221142486974481010672671231850881844385035112080269209346467588725096039306056788142
| 2025-04-16T17:38:30
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -583.087712
|
[
[
-0.05466887,
0.00104571,
0.00991037
],
[
-0.11652785,
0.02952889,
-0.07449551
],
[
-0.13527356,
0.03218633,
-0.01023976
],
[
-0.00367048,
-0.05703336,
0.16371755
],
[
0.05659087,
-0.0849965,
-0.21333032
],
[
0.02901624,
0.12094574,
0.03675894
],
[
-0.08980794,
0.09994725,
0.12334804
],
[
0.12864303,
-0.18081457,
-0.26042228
],
[
0.20608057,
0.08115745,
0.08388499
],
[
-0.02736029,
0.12482758,
-0.02437091
],
[
-0.06238308,
0.12966484,
-0.14521656
],
[
-0.01955616,
-0.15365974,
0.22028573
],
[
0.04610047,
-0.01229073,
0.08448962
],
[
-0.10915129,
-0.02636411,
-0.03798263
],
[
-0.20285418,
0.06040445,
-0.10526669
],
[
-0.35285949,
-0.26252902,
0.08228717
],
[
-0.23766996,
-0.00270646,
0.03094432
],
[
0.0714712,
-0.09781861,
-0.04196459
],
[
0.01246174,
0.02365766,
-0.13647018
],
[
0.20426476,
-0.17919151,
-0.01509865
],
[
0.26136951,
-0.16100047,
-0.06864571
],
[
0.13050452,
-0.10837981,
0.04615351
],
[
0.04217594,
0.02801979,
-0.11738374
],
[
0.29127905,
-0.02100073,
-0.00135499
],
[
0.15741616,
0.29662862,
-0.00376002
],
[
0.1576806,
0.08365856,
0.10217266
],
[
-0.08935924,
-0.04317701,
-0.21721279
],
[
-0.09768258,
0.15611078,
0.16188271
],
[
0.06257428,
0.18598297,
0.01493007
],
[
-0.04286328,
-0.00282073,
0.08476846
],
[
-0.08201111,
0.09583149,
-0.13589057
],
[
-0.10094356,
-0.02584625,
0.06898354
],
[
0.05921533,
0.01211079,
0.05860751
],
[
0.08351775,
-0.06954005,
-0.03107749
],
[
0.08715135,
0.05276131,
-0.07033862
],
[
-0.27249612,
0.13187963,
-0.01322638
],
[
0.1853291,
-0.07919215,
-0.13991759
],
[
-0.07203723,
-0.0502586,
0.09064105
],
[
-0.15591858,
-0.09622605,
0.18103341
],
[
-0.13105809,
-0.14895637,
-0.2250724
],
[
-0.13690583,
0.06541486,
0.25159006
],
[
-0.07097634,
0.04992798,
-0.02947265
],
[
0.31887359,
0.11202674,
-0.08579439
],
[
0.15698392,
0.14400211,
0.09331585
],
[
0.2194077,
-0.03661499,
-0.00264897
],
[
-0.01199971,
-0.25772098,
0.00380452
],
[
0.02582907,
-0.03666304,
0.1013645
],
[
0.05779255,
0.03544412,
-0.13801189
],
[
0.03370953,
0.00859007,
0.24023077
],
[
-0.0404271,
-0.1392464,
-0.06846371
],
[
0.11652236,
-0.08805952,
-0.02801961
],
[
-0.19678084,
0.05467775,
-0.15655588
],
[
-0.09481807,
0.13446349,
0.20230101
],
[
-0.19390034,
0.07121082,
0.06029914
]
] |
[
[
0.015693363436701076,
0.06592147122160778,
0.00011809559417083712
],
[
0,
0.009955637719913483,
-0.00012315121656280258
],
[
0,
0,
0.005371186851860971
]
] | true
| null | null | null | null | null | 0.44744
| 0.203848
| null |
CO_1436612292231669192694447
|
1436612292231669192694447087061693056945439853134249274143804953038184303206613912863405567733637402507647230452798644310301102402693555879146205665880004
|
12059785257287970829973608753769075970965862324491836773437281245514461103142876901402752943297406473478368756973903967692684144446119162927564895391677130
|
[
[
9.502866,
0,
0
],
[
0,
9.502866,
-0.950287
],
[
0,
0,
9.502866
]
] |
[
[
0.008951699771999999,
9.500699346551999,
-0.9465542741440001
],
[
0.00399120372,
9.499435465373999,
2.2245929724329994
],
[
0.0038106492659999995,
9.491120457624,
5.392007493542
],
[
0.0021286419839999997,
3.1708117953539996,
9.173478475526998
],
[
9.502618925483999,
3.1729024258739997,
2.865998682269
],
[
9.496147473737999,
3.1502095818659996,
6.019465847555
],
[
0.013351526729999999,
6.324499426176,
8.864609540042
],
[
9.493524682721999,
6.3415285620479995,
2.5513881145179997
],
[
9.492488870328,
6.322076195346,
5.703466910944999
],
[
3.1702511262599997,
9.497325829122,
-0.947946443871
],
[
3.164178794886,
9.486511567613999,
2.2304942527629996
],
[
3.167428775058,
0.012382234397999998,
6.3175024654189995
],
[
3.163998240432,
3.1714009730459995,
9.183007949527
],
[
3.17267435709,
3.163684645854,
2.8579117436909995
],
[
3.178575636876,
3.163922217504,
6.023140605259999
],
[
3.1908058254179994,
6.35128800543,
8.861949686721
],
[
3.1781385050399997,
6.3283765955039994,
2.533754596922
],
[
3.1668300944999994,
6.33917185128,
5.700341417598
],
[
6.335579767932,
9.496765160028,
-0.929445314032
],
[
6.320717285508,
0.010671718517999999,
3.1686042791329996
],
[
6.316098892632,
0.010196575218,
6.340413875436999
],
[
6.325687284425999,
3.17120141286,
9.185612685106
],
[
6.3359503797059995,
3.1694718912479996,
2.8572284873819997
],
[
6.316003863971999,
3.1721136879959997,
6.016391669481999
],
[
6.330543248951999,
6.3148730229179995,
-0.6216140903269999
],
[
6.32829106971,
6.332747913863999,
2.53073268535
],
[
6.339656497446,
6.345063628199999,
5.72267315245
],
[
1.5894208585619998,
1.5715744762139998,
1.414188893657
],
[
1.579537877922,
1.568001398598,
4.591933980195
],
[
1.5904566709559997,
1.58108684508,
7.749178533209999
],
[
1.5931934963639998,
4.740922830203999,
1.1186163676199998
],
[
1.5954741842039997,
4.748924243376,
4.27556158057
],
[
1.585049540202,
4.7454461944199995,
7.435811890797999
],
[
1.5786351056519998,
7.914338410841999,
0.7980246958069996
],
[
1.575803251584,
7.908370610993999,
3.9703835579969997
],
[
1.606202919918,
7.905690802781999,
7.129575248918999
],
[
4.738024456073999,
1.59016208211,
1.431145806965
],
[
4.7521932292799995,
1.587653325486,
4.581349687217
],
[
4.759757510616,
1.5944763832739999,
7.745406845130999
],
[
4.760622271422,
4.759006784202,
1.1204950834669998
],
[
4.76659007127,
4.750948353834,
4.263461581206999
],
[
4.7538467279639995,
4.751461508597999,
7.445615997396999
],
[
4.732123176288,
7.912855963745999,
0.799940473655
],
[
4.740134092326,
7.909748526564,
3.9557919071959993
],
[
4.745180114171999,
7.928250606665999,
7.129001274862999
],
[
7.922159269559999,
1.6063834743719998,
1.4236318901359999
],
[
7.910575275905999,
1.585619712162,
4.586988687987
],
[
7.913112541127999,
1.5771241499579998,
7.771241337368999
],
[
7.922548887065999,
4.754445408522,
1.0888410370129997
],
[
7.921351525949999,
4.762190244311999,
4.281770752656
],
[
7.908209062271999,
4.75252582959,
7.441841458976999
],
[
7.930027642608,
7.915972903794,
0.8007406148409997
],
[
7.914899079935999,
7.916638104413999,
3.9490971378089994
],
[
7.935482287691999,
7.915906383732,
7.1291333652199995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_5_strain_-0.1000"
] | 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_8704655982299546074769887
|
870465598229954607476988719721468942479440628814387079153293187239777142036935172668500100554694719093401773057611740272925799082261935001702297356486963
| 2025-04-16T18:04:10
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -523.631599
|
[
[
-0.08157504,
3.03487224,
3.81186879
],
[
-2.58538585,
-2.69923321,
-0.40004249
],
[
1.57848922,
2.15522167,
2.58605836
],
[
-2.60909357,
1.66221318,
-1.74159925
],
[
3.73452051,
0.58681012,
-0.77152796
],
[
3.04830672,
3.00028575,
3.88593664
],
[
1.2352567,
0.25764805,
0.96837332
],
[
-2.18685846,
-0.09490765,
-0.82964082
],
[
1.87787994,
-3.6547608,
4.16626315
],
[
-1.22123741,
-2.75251719,
-3.54674216
],
[
1.71759294,
-1.94013858,
1.16573728
],
[
2.29134403,
1.24721761,
0.44971054
],
[
-1.08020824,
-3.52789239,
0.71205023
],
[
-0.25462838,
-2.43482991,
-0.67269634
],
[
-3.88365846,
3.36604666,
-1.68518963
],
[
0.83709108,
-1.84007112,
0.40863111
],
[
-0.55880523,
-1.62605182,
0.38014656
],
[
0.62772974,
-0.12183744,
1.09691743
],
[
4.60832377,
-5.06948438,
-1.72762701
],
[
-1.34920714,
-3.13508337,
0.83373159
],
[
-3.89791952,
0.95090427,
5.33761169
],
[
3.84064232,
0.9803598,
-5.94947826
],
[
0.38689578,
2.27558307,
1.18124843
],
[
-2.77285845,
1.07657944,
-0.95424564
],
[
-1.17537921,
1.06018717,
-0.75486306
],
[
-4.32516724,
0.75947239,
-3.94403895
],
[
-0.104292,
1.75852508,
0.29137993
],
[
-2.55722583,
-5.58803751,
-2.61806333
],
[
0.66737217,
-0.81071929,
2.78117261
],
[
1.46125698,
-0.0000856,
-1.14371229
],
[
0.34637702,
0.66594039,
-0.03779599
],
[
-0.83900436,
-0.87728496,
0.25922917
],
[
2.88100375,
6.59570469,
-5.34294419
],
[
2.04989798,
4.00426923,
-1.47935632
],
[
0.50575325,
-2.38115298,
-2.08978925
],
[
-1.62675668,
-1.17678348,
-3.74623948
],
[
0.13309696,
3.24974072,
0.76427177
],
[
0.37272572,
1.22200211,
2.28998203
],
[
4.05150363,
2.1147379,
-4.26985574
],
[
0.03050498,
1.48570547,
-4.27782625
],
[
7.04606649,
-0.72781124,
0.38587922
],
[
0.09201211,
1.12062685,
-0.41676145
],
[
-2.4845269,
1.16521546,
0.46043435
],
[
1.63779893,
0.61569432,
-0.50743622
],
[
0.93860373,
-2.07953783,
3.19548978
],
[
-4.53852889,
3.55731816,
-0.02472088
],
[
1.26527134,
0.22997814,
-1.26350437
],
[
1.48440578,
0.54230054,
-2.34391886
],
[
-5.43979826,
-4.14656704,
4.71223173
],
[
-2.25210231,
3.44144873,
2.37727344
],
[
-0.94694139,
-2.41239939,
-0.43849244
],
[
-3.51015656,
-0.69285397,
5.0640414
],
[
-2.23484,
-3.0709854,
-0.78457405
],
[
3.76843183,
-1.32158264,
4.19701214
]
] |
[
[
0.23763034303290217,
-0.005859684805107349,
-0.0016379842059420472
],
[
0,
0.21035569089237832,
-0.0013465681448545576
],
[
0,
0,
0.23543142191879873
]
] | true
| null | null | null | null | null | 8.963847
| 3.926045
| null |
CO_5016123953615180498397818
|
5016123953615180498397818501738525989552611199507768145217661089005903205391449016398306720486828170634890095957113482238684345939403841102980182190295159
|
1130415484842397123963674956935246180425864883998001860922186525598192650020945866045518031405425439710665855033923069793603586232531796440690065910577503
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.46873545172099995,
3.090841625349,
4.207779776702
],
[
6.754521235355,
4.171122757343,
7.497527548858999
],
[
6.529409903014,
6.003576820211,
2.184215916851
],
[
5.461158775053,
8.98007198146,
2.430873525072
],
[
8.444287921244,
8.536625053535,
7.672024033124
],
[
9.394072332349,
5.438393433563999,
7.589269323527
],
[
3.8042312596389998,
7.569253967249,
1.339223897515
],
[
1.4376563578509998,
4.345307387615,
1.9183840131209997
],
[
6.5960521563059995,
8.282549100329,
4.232671395416
],
[
7.141068984738999,
6.542573921567,
8.092431566051
],
[
3.298101679121,
8.861907668476,
6.191190072423999
],
[
1.7136754920189998,
0.25345224522,
7.846841821503
],
[
4.1430558979729994,
6.487082811055,
6.801904142049
],
[
2.995508804701,
3.0641072330399997,
3.3737309974839995
],
[
2.7114098170779997,
5.0714546852549995,
9.325369952678999
],
[
4.1291925704659995,
7.332481185593999,
4.163080704372
],
[
4.247904990468,
9.408039611186998,
9.034381826847
],
[
1.7621924132329998,
3.7024534564689997,
7.145652293424
],
[
0.19070344177999998,
1.83644201393,
2.4769050644629997
],
[
1.746835966608,
6.785130177274,
2.2205894325799997
],
[
4.335743865163,
4.664305672090999,
1.7883408980399997
],
[
4.659807414495,
0.835126093012,
5.045013246697
],
[
7.979918425424999,
3.2597908885869997,
1.7465052123729998
],
[
2.104910501419,
5.485776340257999,
5.416979459378
],
[
8.994218812597,
8.06010270211,
2.6966959786809994
],
[
5.814319246944,
2.6723430168639997,
3.0342637509219994
],
[
6.339245118131,
1.319038439059,
0.29535408173399996
],
[
4.125403071945,
3.2383107635539994,
9.167647433189
],
[
6.789033077247,
2.921334804972,
4.946391783941
],
[
3.4291181566649995,
1.238740760922,
1.768533444424
],
[
8.801568645890999,
3.269921418299,
8.814704314080998
],
[
8.861917118596999,
0.541454132816,
4.836751480099
],
[
2.385371192457,
8.822888118866999,
3.267454936718
],
[
5.703440977251,
8.086033834134,
6.9768164316379995
],
[
8.612443374318,
4.154641746318999,
6.004673034247
],
[
9.378498532940998,
5.60467776268,
3.698938011457
],
[
4.93116763901,
1.3773173352659998,
7.262994445881
],
[
6.755456797333999,
8.374489327537999,
0.243728070711
],
[
4.183644167668,
4.643524856011999,
4.543230721839
],
[
5.037094045299,
6.150148196920999,
9.441634791342
],
[
6.094127879633,
4.033188791227,
0.39384324279599997
],
[
6.445398327323999,
5.632026412854,
5.132115011953999
],
[
7.470226149289999,
1.179724755277,
7.050470674711999
],
[
2.1854727829439997,
1.5047144164669999,
5.234440922141999
],
[
4.206220506737,
3.8884601881119996,
6.601882880962999
],
[
0.43655778971599996,
1.6348992833629998,
6.783741009487
],
[
1.6745992416839999,
2.331316500337,
0.28087649636199996
],
[
7.375403635176,
0.8360616549909999,
3.020239771358
],
[
1.354362991357,
8.245240022621,
4.9852506814929995
],
[
8.769513835459,
6.81901831118,
5.469323679596999
],
[
1.8030547364369998,
7.231638944403,
7.6665146125809995
],
[
1.7500773581109998,
8.567073343396999,
0.276907445542
],
[
9.056910915310999,
0.961663213202,
0.278334413813
],
[
8.514417269185,
6.530468316566,
0.513576275866
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_34_of_40_of_AIMD_NVT_simulation_at_6000_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_2127625005574883567618370
|
2127625005574883567618370893134340827676895691117122043704246894755803104037075202334685663859482320994877740544350071766983484253371253766416497781544534
| 2025-04-16T16:06:20
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -539.611863
|
[
[
3.99997654,
-7.70376495,
-3.01852323
],
[
2.88275895,
-2.44577167,
-1.21564095
],
[
-2.49123166,
-3.02706939,
2.06504347
],
[
-4.98143178,
2.68788387,
5.80385853
],
[
1.83969668,
-1.34027285,
-1.01847554
],
[
-1.6693104,
-1.49431649,
0.47644226
],
[
-1.80275096,
-2.91429895,
-0.68176032
],
[
2.61579211,
-0.16011574,
3.3148328
],
[
-1.41806382,
-1.26280533,
-2.07620846
],
[
-0.07895876,
0.4876731,
0.72899197
],
[
-0.98455094,
0.55306367,
0.71466822
],
[
-0.36934585,
1.25554268,
0.21421817
],
[
0.02211597,
0.90574135,
2.78235503
],
[
0.61998848,
3.06925204,
0.42766618
],
[
0.37941789,
-0.97325447,
1.80623416
],
[
-1.3258464,
-0.97786089,
-1.79592505
],
[
-2.39710164,
0.5790308,
-3.0420434
],
[
-0.24485661,
-0.67217245,
-0.74951267
],
[
-1.16970994,
-3.28096759,
-4.17870811
],
[
0.52481498,
-1.64836936,
2.75831776
],
[
-0.00989776,
-0.7266652,
3.04979487
],
[
-1.23841111,
-1.55828568,
0.50567133
],
[
3.45689535,
2.51932826,
4.25807324
],
[
-1.32524278,
3.72506167,
-0.85562716
],
[
0.47872342,
4.31067805,
-0.33516107
],
[
2.24670829,
-1.92004243,
-1.61167672
],
[
-0.05375605,
2.93860163,
-2.67365101
],
[
-1.23704961,
-0.377029,
-0.27494501
],
[
-1.51650323,
-0.09832146,
0.07861596
],
[
1.42440308,
6.01785549,
-0.72493843
],
[
-0.10086181,
-0.89315095,
-0.3995671
],
[
2.11760436,
2.96752308,
-1.36285629
],
[
-3.96097474,
-1.69010671,
0.85472917
],
[
-2.55133316,
4.11367645,
-0.12928683
],
[
-0.85305991,
0.0162253,
-0.06266804
],
[
1.72408547,
-0.06937782,
-2.09506598
],
[
-1.6327494,
-4.82818787,
-3.04677094
],
[
-0.46675225,
-2.60845287,
-2.19587437
],
[
-3.74902033,
0.45388625,
-1.84847894
],
[
-2.41315051,
-0.2441377,
-0.83430939
],
[
-1.27521268,
-1.07822996,
0.93003348
],
[
2.68437127,
0.28192395,
1.32610321
],
[
-3.19850362,
0.4128658,
2.50885591
],
[
-0.75764087,
0.54890637,
1.75499802
],
[
2.66631753,
0.28029904,
1.41055878
],
[
3.19281289,
2.17811952,
-0.88925335
],
[
-0.79233094,
1.63841907,
1.4792494
],
[
3.06851684,
0.81941351,
1.15823521
],
[
4.99892524,
-1.43345367,
2.08128681
],
[
2.36589596,
1.02975891,
-2.89672161
],
[
0.06174469,
2.79890351,
-2.76124694
],
[
0.02744848,
-0.08821179,
0.34352187
],
[
2.66659503,
-1.07494013,
-0.05745887
]
] |
[
[
0.11810872006452887,
0.005827890557620101,
-0.005159287617037234
],
[
0,
0.12215510291385723,
-0.004463359349501251
],
[
0,
0,
0.12137859052199698
]
] | true
| null | null | null | null | null | 9.190174
| 3.378003
| null |
CO_6959567099539263406097305
|
6959567099539263406097305864772452646155808600422210855394849414968969887417795023822676842515820476245243389902739811817756105874099301687893183908322806
|
1539195947818616645071617268053217271425372204684318506903847627636595802877693988433560129738804646403003304974252509192812271439273478958481106220454188
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
1.280255142475,
1.9976610781899997,
1.6103667692469998
],
[
9.341283956443,
0.260029529436,
6.603130296934999
],
[
9.408011260823999,
3.365443241367,
9.151251473254
],
[
9.367413541008,
2.7392687737859998,
3.0843777425849996
],
[
8.980516137147,
3.554672464271,
6.338252855426
],
[
0.18449471228299996,
6.486893808635,
9.304711988172999
],
[
0.3362636555429999,
6.243005085866999,
3.1693154301329995
],
[
1.6039595872089998,
7.854609820965,
4.706046856547999
],
[
1.725988999682,
1.628548802051,
8.272248468438999
],
[
3.065354649012,
0.016093556063,
3.2115102203979995
],
[
3.2375642039949994,
9.382675486423,
6.263303945774999
],
[
3.271423987538,
3.183008655462,
0.11791860983799998
],
[
3.1748059504339996,
3.2178134511049996,
3.1270922895049997
],
[
2.909465452996,
2.889667449501,
6.387998292369999
],
[
3.072697393029,
6.218548172719,
9.311100269969
],
[
3.378503308589,
6.28801601219,
3.559180171988
],
[
3.298980540374,
6.2857290829079995,
6.6239300132559995
],
[
6.122506592995999,
9.341085503901999,
0.39889905753099997
],
[
6.566718980721999,
0.370662095983,
3.4148768243179997
],
[
6.895942296119999,
8.915659956724,
5.663655967841
],
[
6.248703508829999,
3.075853733443,
9.204833659323999
],
[
6.395804092315999,
2.87680583482,
3.1037221402719997
],
[
5.9281648546309995,
2.902396762488,
6.253163965942
],
[
6.291937812404999,
5.93902304366,
0.219857065065
],
[
6.678731264934999,
6.550067867519999,
3.587143080027
],
[
6.134186942552,
6.5836819479169995,
6.617995337268
],
[
3.2013513403229994,
9.20895391208,
0.346148482109
],
[
1.5535809921579997,
1.53299862862,
4.815630459664
],
[
0.22052802365599997,
9.400488964508,
0.151372038178
],
[
1.315749796951,
4.287973503508,
1.7248455350409997
],
[
1.5233973056839998,
4.798714743073999,
4.903516584964
],
[
1.368547622978,
4.578933278977,
7.8393006249449995
],
[
1.8866694070449999,
7.832628839519,
1.663618201082
],
[
9.164254839749999,
8.633148589429,
3.6385044876619994
],
[
1.622954330419,
7.954346397998999,
7.838960420589
],
[
4.463433900115,
1.5747303629559999,
1.8553517060509999
],
[
4.579953892044999,
1.811314142191,
4.898763174100999
],
[
4.6143050818799995,
1.6422231271379997,
8.238039030419
],
[
5.350318305844,
4.810092688757999,
2.351294056131
],
[
4.811340104729999,
4.799782606747,
5.063535483857
],
[
4.741768313928,
4.74670127709,
7.905933428116
],
[
4.5656275086089995,
7.456476223235,
1.495311546072
],
[
4.893404955494,
8.039813292323,
4.453067117378
],
[
4.726203964641,
8.05282610894,
7.817990602089999
],
[
7.690886474639999,
1.464343499555,
1.2511865702789997
],
[
7.764257214083999,
1.622415673522,
5.055843085363
],
[
7.7394222960959995,
1.360118115046,
7.858399319486
],
[
7.752142158961999,
4.466051583632,
1.495595049702
],
[
7.268447165697999,
4.6391683502309995,
4.5822124709639995
],
[
7.60857592073,
4.810981000131999,
8.002003358202
],
[
8.029087404988,
7.395220538913,
1.699575911487
],
[
8.989730005121999,
6.7056452095429995,
5.994155049574
],
[
7.5327292495839995,
8.085306174817,
8.18219826543
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_12_of_12_of_Vacancy_AIMD_NVT_simulation_at_6000_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_8757941655956068795295257
|
8757941655956068795295257241452681549790972616489811345425135109818929020312588803962067637326484584462952072473967375393874389093119999405995786315003481
| 2025-04-16T18:08:39
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.811991
|
[
[
0.12283378,
-0.16965563,
0.14315567
],
[
-0.07940442,
-0.17066833,
0.10364653
],
[
-0.0445166,
-0.02316011,
-0.36247474
],
[
0.14562309,
-0.07800631,
0.02210008
],
[
0.02601739,
0.27634296,
-0.1093727
],
[
-0.04199545,
-0.05848617,
-0.05103014
],
[
0.04395273,
0.20129803,
0.1036712
],
[
0.08057511,
-0.23869783,
-0.06820956
],
[
0.08155754,
0.01066567,
-0.00044835
],
[
-0.09915438,
-0.11480411,
-0.00860462
],
[
0.25776065,
-0.10496703,
0.01238048
],
[
-0.04861027,
-0.07488417,
-0.1309596
],
[
0.11759893,
0.10154376,
0.02380831
],
[
-0.06044523,
0.09014506,
-0.01891199
],
[
0.0181979,
0.07704707,
-0.03237838
],
[
-0.25841386,
0.06006499,
0.06825804
],
[
-0.07289811,
0.17747474,
0.17772612
],
[
0.06306317,
-0.03366408,
-0.01793814
],
[
0.00679407,
0.09284607,
-0.09746
],
[
-0.18045141,
-0.22889886,
0.23421802
],
[
0.1520947,
-0.09126138,
-0.17921891
],
[
-0.07551411,
0.03187344,
0.2236645
],
[
0.08503989,
0.10900319,
-0.01253227
],
[
-0.21225088,
-0.21794326,
-0.10275418
],
[
0.09896572,
-0.1036995,
-0.20675546
],
[
-0.12244462,
0.06804083,
-0.00733273
],
[
-0.03841511,
0.41389549,
0.24585433
],
[
-0.21680761,
0.00967375,
0.01426232
],
[
-0.04312686,
-0.14672551,
0.08263102
],
[
-0.10498709,
0.15257233,
0.12558184
],
[
0.0086501,
0.04726388,
0.00017938
],
[
-0.08093848,
0.12724355,
-0.01084877
],
[
0.30361825,
-0.01263177,
-0.01647111
],
[
-0.0691875,
0.03160921,
-0.04593696
],
[
-0.09646369,
0.06795361,
0.08018955
],
[
0.07776029,
-0.1700651,
0.08084858
],
[
0.1028876,
0.00673068,
-0.28638239
],
[
-0.03540562,
0.11436808,
-0.00984914
],
[
-0.07298591,
0.03375431,
0.17988201
],
[
-0.00351384,
-0.32853909,
0.11252112
],
[
0.05645271,
-0.0770876,
-0.09859962
],
[
0.04568017,
-0.16749826,
-0.03369156
],
[
0.15401879,
0.11732698,
0.01324359
],
[
0.14484543,
0.03087121,
0.03984105
],
[
0.13152414,
0.04797556,
-0.22218396
],
[
0.06752404,
0.25682379,
-0.07838508
],
[
0.11487366,
0.07741702,
0.3224478
],
[
-0.0793867,
-0.0550117,
-0.09298176
],
[
-0.0637524,
-0.01625902,
-0.00420491
],
[
-0.0513126,
-0.24788163,
-0.14985555
],
[
-0.04168605,
0.083308,
0.1147493
],
[
0.06294816,
-0.15131842,
-0.08500095
],
[
0.00202529,
0.2144639,
-0.07488072
],
[
-0.27881453,
-0.04778227,
0.09079341
]
] |
[
[
0.0024321725516468105,
0.013696380108856474,
0.00018609059458820937
],
[
0,
0.002825587354869484,
-0.00019613942428088138
],
[
0,
0,
0.002370712411284238
]
] | true
| null | null | null | null | null | 0.482938
| 0.208744
| null |
CO_5234320905856757989017608
|
5234320905856757989017608521403753101319495309992635322667055149764652103607783354301581385176851818298394366092628506648005566064301406098723026231026695
|
9505293412252763465879456163605155784630305837693330595741703089684500723873678255240525753740453274493120280297024898699128900387244048765211063289722299
|
[
[
9.502866,
0,
0
],
[
0,
9.502866,
-0.190057
],
[
0,
0,
9.502866
]
] |
[
[
9.497743955226,
0.011821565304,
9.495835019902
],
[
0.00936032301,
0.009711929051999997,
3.1615518229359996
],
[
0.00337351743,
0.0007982407439999999,
6.355263244362
],
[
9.490065639497999,
3.1696999600319997,
-0.062272554276
],
[
9.500756363747998,
3.1493258153279995,
3.1111418853319996
],
[
0.00802992177,
3.1678944154919995,
6.2727256381959995
],
[
9.500708849417999,
6.324917552279999,
9.369136180913998
],
[
9.502324336637999,
6.351525577079999,
3.0429927598159994
],
[
9.498789270485998,
6.3350571103019995,
6.204764098075
],
[
3.1751165936519996,
0.005663708135999999,
0.003117700468
],
[
3.1524807668399997,
0.000019005731999999997,
3.1697470942479997
],
[
3.1723892711099997,
0.0012258697139999998,
6.343566166616999
],
[
3.158733652668,
3.161014340508,
9.435150964016
],
[
3.173368066308,
3.1590567501119997,
3.1060913024379997
],
[
3.174033266928,
3.162629827728,
6.274294371138
],
[
3.1793738776199993,
6.329963574125999,
9.366307938104997
],
[
3.1710778756019997,
6.317239236552,
3.0242166159039994
],
[
3.15737474283,
6.336102425562,
6.205769501333
],
[
6.3323012791619995,
9.493857283032,
-0.181276732234
],
[
6.343505158176,
0.008704625256,
3.1559557751719995
],
[
6.325829827416,
9.49996762587,
6.156936660186999
],
[
6.336435025872,
3.16630743687,
9.423736691727
],
[
6.328405104101999,
3.162677342058,
3.1034531169009996
],
[
6.356029935563999,
3.1783475680919997,
6.273381336302
],
[
6.333878754918,
6.343096534938,
-0.113899807877
],
[
6.344265387455999,
6.332462827884,
3.0424142246919996
],
[
6.334239863825999,
6.308439582636,
6.194814786534
],
[
1.5984105697979998,
1.582445754918,
1.5436602407409998
],
[
1.586997627732,
1.589772464604,
4.712890569381999
],
[
1.5964054650719999,
1.5769150869059998,
7.876328710458999
],
[
1.5818755829579998,
4.741616539421999,
1.4864257255489997
],
[
1.5902856193679997,
4.738680153828,
4.655072577872
],
[
1.5572821657499998,
4.750159615955999,
7.823412107993999
],
[
1.583481567312,
7.914794548409999,
1.420529538527
],
[
1.589582407284,
7.914214873583999,
4.5858697736759995
],
[
1.5812388909359998,
7.930065654071999,
7.7545780151459995
],
[
4.746805104258,
1.5867790618139999,
1.5703431482709997
],
[
4.755785312627999,
1.5738646669199998,
4.725125318763999
],
[
4.764556457945999,
1.5841372650659997,
7.879367727248999
],
[
4.755652272503999,
4.77034370334,
1.477327112436
],
[
4.7497129812539995,
4.749960055769999,
4.660596214143
],
[
4.743593135549999,
4.761401506433999,
7.823481859408999
],
[
4.737150192402,
7.915440743297999,
1.4292592513709996
],
[
4.740998853132,
7.912637397827999,
4.591365471088
],
[
4.746463001082,
7.913511661499999,
7.777202818076
],
[
7.914395428038,
1.566423922842,
1.5515164495809997
],
[
7.912456843374,
1.5759552974399997,
4.699416265157999
],
[
7.927319325798,
1.588337531838,
7.890297543748999
],
[
7.924259402945999,
4.748211528425999,
1.4903895612369997
],
[
7.927509383118,
4.761534546558,
4.661571588698999
],
[
7.9156403034839995,
4.747897933848,
7.816159140471999
],
[
7.91417686212,
7.9280415436139995,
1.4308793003909996
],
[
7.918567186211999,
7.90742982726,
4.600592373683999
],
[
7.935016647257999,
7.920059136173999,
7.756564683974998
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_5_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_8791848517585743272643268
|
879184851758574327264326859063922934373410123879613712406252461575747442617166259903695013723825364089731126179790868070366876193647289311479705727438765
| 2025-04-16T21:37:17
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -518.729326
|
[
[
-0.39002576,
-4.70508808,
3.01559289
],
[
3.05709756,
-0.20261061,
-2.7098935
],
[
-1.77720469,
0.68120997,
-1.72868517
],
[
-3.90937569,
-1.39256911,
-1.39259433
],
[
1.71642915,
3.23289799,
-0.49648041
],
[
0.51041059,
1.62925775,
0.10448715
],
[
0.55719655,
3.78673669,
-0.42805238
],
[
3.80289737,
0.5858589,
-2.80957316
],
[
-0.10677742,
0.78901433,
0.30808887
],
[
-0.34352455,
1.11735691,
-0.6098478
],
[
-0.26914995,
-2.14972671,
3.02431249
],
[
2.84155011,
0.02723605,
-3.24500079
],
[
-3.5150152,
0.89685811,
-2.32519075
],
[
5.12403185,
-0.86451091,
-3.32165457
],
[
0.83428658,
-2.47142424,
-3.15294834
],
[
-2.2782194,
2.96984337,
-3.01119706
],
[
-2.57207167,
-4.57147113,
-0.75663176
],
[
-0.17884709,
0.87254676,
1.54315252
],
[
-2.06178178,
-0.41723339,
2.78146548
],
[
-1.08141896,
1.1373673,
0.54621071
],
[
-0.04510532,
-0.12070627,
-0.00140568
],
[
-1.27098017,
-5.61552377,
3.67428051
],
[
1.60928599,
-1.94567245,
-0.75830795
],
[
0.80720746,
-0.97006645,
0.48026293
],
[
-3.68280436,
5.75152735,
0.52661431
],
[
-3.83967075,
-5.22562042,
-0.29969557
],
[
-3.03668796,
-0.09558759,
0.53566745
],
[
-1.65148545,
0.22136607,
-0.4192992
],
[
6.70703512,
4.43915169,
3.05699524
],
[
0.4037871,
-3.17935267,
0.20970419
],
[
0.22988195,
4.66783497,
3.39964933
],
[
5.27503606,
0.11352623,
1.64787586
],
[
0.84585653,
3.6127941,
-2.5481437
],
[
-0.58341285,
0.1561446,
4.87505552
],
[
2.40884807,
0.58156117,
-0.0508066
],
[
0.0523251,
0.15473896,
0.99068647
],
[
-0.15503569,
-0.16594557,
-1.33754394
],
[
5.81320605,
-1.27734321,
0.49509908
],
[
1.83442126,
-2.86523789,
-0.28230668
],
[
1.2412679,
3.50247693,
-1.16395177
],
[
-2.82046009,
-1.96608669,
0.37556647
],
[
-3.09589139,
6.76762503,
2.32351368
],
[
-1.87887415,
-9.16273729,
1.04947532
],
[
-1.87432336,
2.21707879,
-1.25171889
],
[
-1.18764502,
-0.60689057,
-2.54454532
],
[
3.53435487,
0.72378952,
-2.83214245
],
[
-2.15861678,
3.27203329,
3.25522771
],
[
-6.62001202,
1.2045646,
0.10561091
],
[
0.41071194,
-0.38277468,
-0.53141199
],
[
0.81319152,
-5.47899811,
-1.7249728
],
[
-3.6438222,
-1.40016222,
-0.8485934
],
[
3.13021405,
0.81239887,
1.39456477
],
[
0.11065183,
-0.1012835,
0.70607936
],
[
2.35705714,
1.40982718,
2.15735674
]
] |
[
[
0.23689673477477324,
-0.018448090938464404,
0.010271014934535238
],
[
0,
0.2700797554915863,
-0.01766886973164351
],
[
0,
0,
0.23858290967267623
]
] | true
| null | null | null | null | null | 9.412084
| 3.956187
| null |
CO_1214222794442997866187449
|
12142227944429978661874497848450084360025814214388754320845204671831904318435266893293258869976363331585157391091338686975378939875342233652947839272036091
|
12698169363776256628795662041012190082845919137364330157724989165316794346072490318548410058709043201460604608337183756718271787443487856595635826550591866
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.19174295508999997,
0.5145496383289999,
6.713195856221999
],
[
7.227915596729,
3.60068510342,
0.25033370529
],
[
4.9112278837000005,
7.39689321033,
2.490749491728
],
[
6.319853469839,
7.662696763697,
0.52769475664
],
[
0.444873896196,
7.750734090933,
8.110330095224999
],
[
6.299979865376,
4.320179515876,
7.5205291433729995
],
[
1.4114228219549998,
8.654194008895999,
1.0947965178499999
],
[
7.903466946535,
4.008656277110999,
3.1673498049649997
],
[
4.847392316344999,
0.20078672088699998,
6.923423247987999
],
[
7.608471969399,
9.366052723584,
5.476392370105
],
[
5.728266445117999,
7.883999697275,
4.961700979960999
],
[
0.789311906404,
1.667067495247,
0.5289232723699999
],
[
6.442138035579,
5.172504829107999,
5.068222743873
],
[
1.850116339017,
1.050437649876,
2.858812804436
],
[
1.4829413376829998,
6.4971849904039995,
1.1263882723529999
],
[
2.471064889685,
7.661893503412,
3.7658259678949997
],
[
3.04775852371,
8.16944060208,
6.297532284037
],
[
1.910994018499,
3.0228291045119997,
5.623086598387999
],
[
8.684557247668998,
1.8331911723059997,
2.2345472612969997
],
[
0.31203354529899996,
7.429118122939999,
5.2975960807849996
],
[
4.75180434243,
5.300620119504999,
9.190072570321998
],
[
6.092171704585999,
2.3321953615899997,
2.288847656563
],
[
0.001275766335,
4.54380717922,
0.585425545829
],
[
3.5905451235869994,
3.4526867584389995,
3.859826321482
],
[
7.459660914011999,
6.315222910548999,
2.7695280612279998
],
[
3.971375549766,
3.2892091152599994,
1.311157038145
],
[
5.2681778541119995,
2.01155275606,
8.904272560918999
],
[
2.6304600805919995,
3.5549843182639997,
8.646605561732999
],
[
8.429243328612,
4.590972733130999,
6.350424611274
],
[
3.9165175973609996,
0.853204174485,
1.342881094342
],
[
0.170092727879,
2.5721906345059997,
7.466219297986
],
[
2.296407753363,
0.673547924154,
5.342578656744999
],
[
6.720841004111,
9.041025261909999,
3.098052067672
],
[
3.3002657568299996,
7.84501794815,
8.566185032023
],
[
7.421567476260999,
6.992645384313,
6.658243402607
],
[
1.600075587478,
5.291963808668999,
4.9235508414839995
],
[
2.660927270696,
0.9391908254639999,
8.390403331302
],
[
8.261928936307,
8.476371082038998,
1.354230689663
],
[
3.9731332722719994,
6.146991856506999,
4.558672219552999
],
[
5.1031881915729995,
6.654586205779999,
7.343386625227999
],
[
8.301940748621,
6.309429986376,
8.946788655297999
],
[
5.994259000905,
4.588874806269,
1.838322588009
],
[
7.756451414138,
3.0088334753109995,
5.045476302626
],
[
4.612944264456,
0.403132711739,
4.11505518945
],
[
5.095921048523999,
2.5160569157659998,
5.838143001985
],
[
6.994157403672999,
2.007763257539,
7.3250061398829995
],
[
3.518554101809,
5.417678768332,
1.814763436356
],
[
0.33607465312299994,
1.2998546934289998,
4.368583035638
],
[
1.465080608993,
5.600661461255,
7.704220595370999
],
[
6.918074479502,
9.245299077445999,
8.122057695386
],
[
3.977962284103,
4.617281869995,
6.616199814278
],
[
0.126140215108,
5.98173759058,
3.038573006098
],
[
7.691444031779,
1.139760193568,
0.263516624085
],
[
1.233769997276,
3.5507223136929995,
2.403524874898
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_39_of_40_of_AIMD_NVT_simulation_at_6000_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_2221183962233022113942639
|
2221183962233022113942639691326372264819833788182459572097841498102132770584182126113880849702622952118113651380954568581771667163015809050345336776704094
| 2025-04-16T18:04:13
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.884895
|
[
[
0.21276979,
-0.0338132,
-0.08957501
],
[
0.08504846,
0.07955579,
-0.0500732
],
[
0.07096738,
-0.23429731,
-0.04408622
],
[
0.00191093,
0.10181441,
0.14651799
],
[
-0.26770692,
-0.04411072,
-0.26528067
],
[
0.10727542,
0.41821702,
0.09996902
],
[
-0.10895309,
-0.24996142,
0.14654045
],
[
0.15978696,
-0.07973087,
-0.00080324
],
[
0.1798245,
-0.00269514,
0.05038099
],
[
0.19472131,
0.1016868,
0.09177232
],
[
0.05260308,
0.31063775,
-0.1887664
],
[
-0.18452337,
-0.07045792,
0.19194672
],
[
0.11149294,
-0.19260876,
-0.03483371
],
[
0.17613991,
-0.32998969,
0.13756894
],
[
-0.2119394,
-0.0716452,
0.03739351
],
[
0.17312627,
0.15076409,
-0.10810116
],
[
0.02700778,
0.00289337,
0.14591231
],
[
0.00259853,
0.25667479,
-0.00833483
],
[
-0.35804956,
0.08717326,
0.04884688
],
[
-0.0798855,
0.20084803,
-0.17625615
],
[
-0.06009023,
0.02427144,
-0.01750794
],
[
-0.1229327,
-0.30223037,
-0.01335935
],
[
-0.01608889,
-0.25318693,
0.00638216
],
[
0.07667046,
0.18278842,
-0.09931139
],
[
0.00767765,
-0.01865783,
-0.10203661
],
[
-0.20129789,
0.01918007,
-0.00015379
],
[
-0.10116322,
-0.08883363,
0.22631817
],
[
-0.24638945,
0.03135042,
0.05302601
],
[
0.21333405,
-0.00335252,
-0.1055397
],
[
0.13736296,
0.12214936,
-0.08541034
],
[
-0.04990615,
-0.00597546,
-0.19788757
],
[
0.03399277,
-0.05548873,
0.23247811
],
[
-0.01641515,
-0.0818643,
-0.10189207
],
[
0.03756075,
-0.02938509,
-0.00486747
],
[
-0.07419442,
-0.03090921,
-0.03941035
],
[
0.01087674,
-0.07612958,
-0.07746495
],
[
-0.13175851,
0.14675946,
0.2442634
],
[
0.07543761,
0.05306874,
-0.18505171
],
[
0.04204996,
-0.07864147,
0.05492931
],
[
0.03693311,
0.09246086,
-0.08999306
],
[
0.07765314,
0.15854393,
0.03279276
],
[
0.04943199,
0.11871516,
-0.15562685
],
[
0.07318385,
-0.12749828,
0.16192567
],
[
0.10422403,
-0.24318609,
0.12557888
],
[
-0.12144994,
-0.0613071,
-0.03431555
],
[
0.42106229,
0.12422775,
0.01950045
],
[
-0.21623151,
0.11849566,
0.13043788
],
[
-0.15768127,
-0.12266402,
-0.03749167
],
[
-0.05166565,
0.18369215,
0.08811281
],
[
-0.14200791,
-0.19812158,
0.04583705
],
[
0.0535931,
0.0590828,
-0.16060945
],
[
-0.13211364,
-0.10077702,
0.05969078
],
[
-0.06218181,
0.13274868,
-0.26590911
],
[
0.10830842,
-0.09028078,
0.16182696
]
] |
[
[
0.00008588940708127952,
-0.00010244188928312192,
0.00014989608316721235
],
[
0,
0.007561070260750119,
0.03909464111935692
],
[
0,
0,
0.007336688007674616
]
] | true
| null | null | null | null | null | 0.443179
| 0.228337
| null |
CO_4107815079446556940394353
|
4107815079446556940394353662574131021355740185551803711374708469709342644568875511726876487672780025882833320336949007454210968150144923740129915005264354
|
6263950390962843825657986810203945829674153235797434409053559625882544758448227804044969766048270373227119953627452913777838092088350598406812346676852400
|
[
[
9.519956,
0,
0
],
[
-0.569148,
9.485807,
0
],
[
0,
0,
9.502866
]
] |
[
[
9.504786965504001,
0.00910637472,
0.010139558021999999
],
[
8.949818299936,
9.479612768029,
3.176399480562
],
[
0.0017994543240000003,
0.011420911628,
6.344369918981999
],
[
-0.18830311964,
3.156316906987,
9.499977128735999
],
[
-0.167993384292,
3.1583184122640002,
3.182813915112
],
[
9.331217184816001,
3.133114623065,
6.3288517388039995
],
[
-0.373679957384,
6.345416762966,
9.48837412935
],
[
9.134737525176,
6.330666333080999,
3.1638556974419996
],
[
9.13203568988,
6.320639835081999,
6.332234759099999
],
[
2.5933668051520002,
9.48002065773,
9.490930400303998
],
[
2.6054954143840003,
9.465896291107,
3.175297148106
],
[
3.1905970555120002,
0.0016979594529999997,
6.323159522069999
],
[
2.976037245256,
3.1726230092199996,
0.0019290817979999999
],
[
2.976285322112,
3.177849688877,
3.1556547240839996
],
[
2.9986088252000007,
3.1618376466609996,
6.332329787759999
],
[
2.7827986785400003,
6.315204467671,
0.005901279786
],
[
2.7962589443840007,
6.324898962424999,
3.1551035578559996
],
[
2.7978673492,
6.301582848819,
6.335532253602
],
[
5.800145406804001,
9.481282270061,
9.496660628502
],
[
5.7847055173160005,
9.466977673105,
3.177986459184
],
[
5.787570167168,
9.480637235185,
6.336235465685999
],
[
6.163383219072,
3.182175216869,
0.00408623238
],
[
6.160679520772001,
3.17233843501,
3.1675428094499996
],
[
6.158788053476,
3.1465844690049996,
6.3428399575559995
],
[
5.967322807004001,
6.327678303876,
0.0031549515119999997
],
[
5.984833022252,
6.320488062169999,
3.1635991200599998
],
[
5.970970672460001,
6.320668292502999,
6.318465106265999
],
[
1.5089692223400002,
1.575886602717,
1.586940610536
],
[
1.4849075736360002,
1.581359913356,
4.760593762824
],
[
1.4859393635720002,
1.5752700252619998,
7.929295921925999
],
[
1.3020201558000002,
4.744677345909,
1.596643036722
],
[
1.3020232558520002,
4.746688336993,
4.739763480552
],
[
1.2985227615000001,
4.74489551947,
7.92339464214
],
[
1.1074475098880003,
7.9077481474799995,
1.5848499800159999
],
[
1.1198057140640003,
7.904077140171,
4.758778715418
],
[
1.111334490244,
7.911191495421,
7.918956803717999
],
[
4.675659360948,
1.567785723539,
1.5662243626559997
],
[
4.663718418712,
1.577195644083,
4.757647874364
],
[
4.6658865179480005,
1.5861217884699998,
7.916419538495999
],
[
4.476782796076,
4.739915470794999,
1.591730055
],
[
4.476368797180001,
4.732535512948999,
4.747593842135999
],
[
4.473573440040001,
4.736443665433,
7.932184793189999
],
[
4.284051577028,
7.908630327530999,
1.5653215903859998
],
[
4.282913830528,
7.912519508400999,
4.739468891705999
],
[
4.293966882236001,
7.902834499453999,
7.914518965296
],
[
7.813958430132001,
1.5716274753739998,
1.5871401707219999
],
[
7.853057883308001,
1.5665335970149998,
4.740628241357999
],
[
7.847875351680001,
1.5918227584769997,
7.920515273741999
],
[
7.662083932608001,
4.731188528355,
1.579195774746
],
[
7.661535517100001,
4.7476274318859994,
4.7499220443059995
],
[
7.645829255200001,
4.7429983580699995,
7.927813474829999
],
[
7.470184660876,
7.906505506763,
1.5829399039499998
],
[
7.467393586676001,
7.891461016860999,
4.771607584518
],
[
7.450713179132001,
7.913857007188,
7.9084086224579995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_4_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_2237023770663021692999856
|
2237023770663021692999856832655471884430114096410559810362140793987045495808481224119609684532938214007147890196329014026905918135028659157480562710711546
| 2025-04-16T18:44:42
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -570.819251
|
[
[
-0.04832287,
-0.01660007,
0.51357452
],
[
0.18241168,
0.15643591,
-0.0314507
],
[
-0.05695603,
0.44115035,
-0.02068743
],
[
0.2358954,
0.68244379,
0.75707908
],
[
0.38459491,
0.27906412,
0.41095851
],
[
0.12049997,
-0.00524561,
0.1431098
],
[
0.39930419,
0.40283675,
0.31341986
],
[
0.12795297,
0.36034298,
0.31845764
],
[
0.50573622,
-0.02770114,
-0.04781679
],
[
0.67019912,
0.11767458,
0.77406392
],
[
0.27190682,
0.11249231,
0.44654092
],
[
0.65076603,
0.71260567,
0.11771589
],
[
-0.03033171,
0.16035145,
0.16602426
],
[
0.52267621,
0.61699327,
1.09111181
],
[
0.31369699,
0.4608367,
0.14396684
],
[
0.55537097,
1.04643405,
0.63907636
],
[
0.27419718,
0.49989023,
0.46868699
],
[
0.05564972,
0.20187315,
0.15092138
],
[
0.41474617,
0.18058183,
0.41933222
],
[
0.31156394,
-0.07267897,
0.35385199
],
[
0.46645973,
0.3059088,
0.17297715
],
[
0.84884345,
0.66731935,
0.67555018
],
[
0.33130562,
0.32414396,
0.47369145
],
[
0.28915385,
0.38393373,
-0.07244423
],
[
0.32816978,
0.42678193,
0.33649856
],
[
0.14122046,
0.33294729,
0.32933587
],
[
-1.12488693,
-0.94144062,
-0.84852314
],
[
-0.30407581,
-0.16574122,
-1.05584301
],
[
-0.51585033,
-0.48828916,
0.40110115
],
[
-0.29770908,
-0.99748864,
-0.1154973
],
[
0.15526145,
-0.51181699,
-0.57121462
],
[
0.20873737,
-0.97080992,
-0.33200798
],
[
-0.62294106,
0.47917074,
-0.43213777
],
[
0.13506395,
-0.22454556,
-1.01931319
],
[
-0.671334,
0.241823,
0.21366312
],
[
-0.86446623,
-0.24038016,
-0.29011229
],
[
-0.44853343,
0.10782822,
-0.52362497
],
[
-0.97130778,
0.08248624,
-0.26810954
],
[
-0.42519035,
-0.49671521,
0.10577405
],
[
-0.38718767,
-0.50118656,
-0.47590459
],
[
-0.08548004,
-0.1401615,
-0.86039359
],
[
-0.95882583,
-0.19945718,
0.04856572
],
[
-0.04067452,
-0.84806486,
-0.14986577
],
[
-1.05197634,
-0.16543,
-0.07763354
],
[
0.55926249,
-0.69268898,
-0.64419693
],
[
-0.18090521,
-0.00262399,
-1.04194164
],
[
0.24342564,
-0.86925362,
0.26272626
],
[
-0.15102015,
-1.01335746,
0.01297066
],
[
-0.75023882,
-0.10322893,
-0.15020936
],
[
-0.21269274,
-1.13222025,
0.06312096
],
[
0.29666667,
0.27924655,
-0.9193548
],
[
-0.14623491,
-0.01888112,
-1.19021398
],
[
0.34640288,
0.78241075,
0.81463006
]
] |
[
[
0.02676701772029752,
0.0011214993257752074,
0.0010341431640493452
],
[
0,
0.0267592720074723,
0.0009698556200527477
],
[
0,
0,
0.02663221984770582
]
] | true
| null | null | null | null | null | 1.694601
| 0.820932
| null |
CO_7370092513807771060720848
|
7370092513807771060720848823572480007478649853191918601626390621925641514542440697482377162627001478155482877473910241384040390876599225629154768920916779
|
12859664179864256835405451441316566367017432058422931462633751808665297567544151030766757510338612539676249050589137663360262439979836867620808447908685842
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.000018900241999999997,
9.447749019628999,
3.118303676975
],
[
9.436815229632,
9.438109896209,
6.361812007078999
],
[
9.447909671686,
3.1265725328499996,
9.446501603657
],
[
9.418368593439999,
3.1027960284139997,
3.0961053427459997
],
[
9.407160749933999,
3.138999441965,
6.277979983688
],
[
9.439735317021,
6.359109272472999,
9.439168309761
],
[
9.405506978759,
6.278802144215,
3.138441884826
],
[
9.433573838129,
6.280389764543,
6.283092499149
],
[
3.120250401901,
9.443014509008,
9.444441477279
],
[
3.104204096443,
9.418812749127,
3.0953965836709996
],
[
3.1394152472889996,
9.422507746437999,
6.278065034776999
],
[
3.1065477264509997,
3.0997814398149997,
9.41874659828
],
[
3.147599052075,
3.1322993061759994,
3.132365457023
],
[
3.102134519944,
3.099101031103,
6.236210448868
],
[
3.1391978945059997,
6.2755513025909995,
9.419341955903
],
[
3.099384534733,
6.237127110604999,
3.098921478804
],
[
3.1292941676979997,
6.260393308507,
6.263861502914
],
[
6.357209798152,
9.429255132832,
9.432458723851
],
[
6.277611428969,
9.419606559291,
3.1313259437129997
],
[
6.287590756744999,
9.443676017478,
6.282430990679
],
[
6.2744361883129995,
3.1389332911179997,
9.419152953483
],
[
6.249998175407,
3.097721313437,
3.096445547102
],
[
6.267395848167999,
3.130324230887,
6.262755838756999
],
[
6.2890177250159995,
6.281457628215999,
9.441048883839999
],
[
6.2661956828009995,
6.266337434616,
3.130465982702
],
[
6.275929307430999,
6.26769825204,
6.2663752351
],
[
1.6609060163549998,
1.6484224065139998,
1.6408056089879999
],
[
1.584662440127,
1.5772157447789998,
4.798535190775
],
[
1.608060939723,
1.606747372904,
7.876477400958999
],
[
1.5836323769379999,
4.794877993947999,
1.5764880854619998
],
[
1.546162647173,
4.746039768619999,
4.751624790130999
],
[
1.548818131174,
4.797902032668,
7.901113866405999
],
[
1.6165093478969998,
7.868785002465,
1.6028728232939997
],
[
1.552116223403,
7.892514256296,
4.802948397281999
],
[
1.6310152836319998,
7.891351891413,
7.894442080979999
],
[
4.789028369049,
1.5792664210359997,
1.5842938854079998
],
[
4.746880829389,
1.5541574495389998,
4.750074970286999
],
[
4.801493078648,
1.557994198665,
7.897825224297999
],
[
4.744300946356,
4.747655739311,
1.5549418095819998
],
[
4.738413520972999,
4.747391135922999,
4.745227058214
],
[
4.710346661603,
4.714778768352,
7.929700482431
],
[
4.800614217394999,
7.889906022899999,
1.5591471134269999
],
[
4.70587675437,
7.931250302274999,
4.714514164963999
],
[
4.810763647349,
7.878112271891999,
7.872158695662
],
[
7.863436233979,
1.622122719771,
1.6166132992279998
],
[
7.890095025319999,
1.5619632494849998,
4.804167462891
],
[
7.892070100609,
1.646796985702,
7.895698947072999
],
[
7.886220475709999,
4.804347015189999,
1.5605268310929998
],
[
7.917661028277,
4.709061445146999,
4.710167109304
],
[
7.878424125884999,
4.809251627988999,
7.863842589182
],
[
7.890312378102999,
7.894073526261,
1.650284080351
],
[
7.874341673612999,
7.870731727391,
4.813428581470999
],
[
7.883886295822999,
7.849837509859999,
7.849544556108999
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_7_of_12_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_2238526518698539326853085
|
2238526518698539326853085297967779241535930415621361228109537129975484719908252441989647138631269105548681815060747224668342682227498876688878822394378140
| 2025-04-16T17:47:40
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.808228
|
[
[
0.1407524,
-0.27680547,
0.03235484
],
[
-0.01097944,
-0.0921381,
-0.15216418
],
[
0.05272624,
-0.18300598,
0.2278591
],
[
0.18558636,
-0.28478103,
0.04845166
],
[
0.25322346,
0.03138138,
-0.10092379
],
[
0.14723516,
0.04933774,
0.05823908
],
[
-0.0363459,
0.28581531,
-0.00859627
],
[
0.06275008,
0.25305587,
-0.08193171
],
[
-0.05709661,
0.1474198,
0.04736143
],
[
-0.09921043,
0.09791189,
-0.01148701
],
[
0.15586231,
0.08668152,
-0.21971108
],
[
0.15047126,
-0.08969179,
0.18019632
],
[
-0.14297718,
0.08811521,
-0.03957757
],
[
0.04206825,
0.15928144,
-0.01408443
],
[
0.08762258,
-0.09171363,
-0.07903548
],
[
0.0633727,
-0.14155066,
-0.00087103
],
[
0.17716562,
-0.13823532,
-0.05011811
],
[
0.15858231,
0.01656898,
0.02771505
],
[
-0.06277363,
0.02676931,
-0.03656037
],
[
-0.13446993,
-0.1691131,
-0.17442764
],
[
-0.15812548,
0.04549176,
0.17655484
],
[
-0.06431929,
-0.01101723,
-0.0131456
],
[
-0.34301177,
0.11688379,
-0.1571774
],
[
-0.27578651,
-0.05701234,
0.39902208
],
[
-0.20521027,
-0.08079992,
-0.02260579
],
[
-0.04147133,
0.09257331,
-0.17202755
],
[
0.12814931,
0.0780606,
0.10707516
],
[
-0.05867363,
0.11565035,
-0.01971208
],
[
0.07113423,
0.18508452,
-0.02685667
],
[
0.22146514,
0.10402543,
0.03540539
],
[
0.02573067,
-0.04471588,
0.15254019
],
[
-0.07792431,
-0.18143467,
-0.07137794
],
[
0.11970583,
0.06810187,
-0.17530914
],
[
-0.0944817,
-0.00504923,
0.12940212
],
[
-0.0195035,
-0.25179049,
-0.0817863
],
[
0.04771032,
-0.00344149,
0.01391219
],
[
0.15321043,
0.01626044,
0.14979501
],
[
-0.16083927,
-0.09814164,
-0.04865847
],
[
-0.05999932,
-0.07769631,
-0.00509192
],
[
-0.20787538,
-0.08167312,
-0.05127551
],
[
-0.37241325,
0.01170422,
0.11743036
],
[
-0.03441557,
0.02989539,
0.01613461
],
[
-0.02620316,
-0.07058457,
0.10919303
],
[
-0.26342346,
0.02550589,
0.15344098
],
[
-0.06541158,
0.14213008,
-0.1501304
],
[
-0.02925641,
-0.13677216,
0.01082174
],
[
0.21727262,
-0.02160148,
-0.06191168
],
[
-0.16292905,
-0.02684656,
-0.15304321
],
[
0.21068211,
-0.02744954,
0.30879168
],
[
0.2555045,
0.08241153,
-0.1448026
],
[
-0.11576182,
0.18401604,
-0.05802934
],
[
0.12049526,
0.20824762,
-0.00923991
],
[
-0.01444207,
0.00052795,
-0.16021478
],
[
0.1468521,
-0.10584753,
0.05018815
]
] |
[
[
0.0021985403820467485,
-0.013658425491861977,
0.00013045378224008599
],
[
0,
0.0023058319239206817,
0.00015268603774648215
],
[
0,
0,
0.0022816086270031283
]
] | true
| null | null | null | null | null | 0.488392
| 0.21712
| null |
CO_6364318914855468598657964
|
6364318914855468598657964088879317764851287041354595114911341542185964401509950830051156996162313092886338318769373773358484028362224241520748042628105524
|
7983661521236156848938636649137327853553982767732383149448585005628646563027399915616151839790920837931259094461797816965671067169184793273471197610839264
|
[
[
9.502866,
0,
0
],
[
0,
9.502866,
0.190057
],
[
0,
0,
9.502866
]
] |
[
[
9.491595600923999,
0.020421659033999996,
9.503207912431
],
[
9.501250512779999,
0.0013018926419999998,
3.1757223062869997
],
[
9.494902598291999,
0.01059569559,
6.323304915562999
],
[
9.492336824472,
3.1886961891659995,
0.064553051419
],
[
9.488269597823999,
3.1651005728879995,
3.2367745027099994
],
[
9.495529787448,
3.163390057008,
6.396851860687999
],
[
0.005160056238,
6.3236821797,
0.126653985104
],
[
9.49469353524,
6.31522462896,
3.3002330153219996
],
[
9.502552405422,
6.324936558011999,
6.463940847841999
],
[
3.1728834201419995,
9.495909902088,
9.691415465572
],
[
3.1592278016999997,
9.496831680089999,
3.372341605679
],
[
3.1595794077419996,
0.010006517897999999,
6.327597930326999
],
[
3.1768841267279995,
3.1607102487959997,
0.06870675509
],
[
3.167846901162,
3.1570136339219994,
3.233286761103
],
[
3.163960228968,
3.1779674534519997,
6.406646274125999
],
[
3.1693293482579996,
6.344132347332,
0.12793725144
],
[
3.1551320664539997,
6.3455957886959995,
3.2964976277319997
],
[
3.155559695424,
6.3389817939599995,
6.462454219012
],
[
6.339200359877999,
9.50210577072,
0.19344382146800002
],
[
6.345063628199999,
0.01050066693,
3.1775312715489994
],
[
6.342706917431999,
9.497848486752,
6.51801965083
],
[
6.335741316653999,
3.1681129814099998,
9.560897045118999
],
[
6.356039438429999,
3.160140076836,
3.231600762512
],
[
6.3519342003179995,
3.1675713180479996,
6.372855223324001
],
[
6.351040930913999,
6.3416711050379995,
9.629404619705
],
[
6.336444528737999,
6.330752312003999,
3.3041261489419997
],
[
6.323073996275999,
6.327426308903999,
6.459305729837999
],
[
1.5862373984519997,
1.57552766847,
1.6183940936549999
],
[
1.5742447815599998,
1.581058336482,
4.784517554852999
],
[
1.570377115098,
1.57714315569,
7.948285445944999
],
[
1.584070745004,
4.750169118822,
1.673942419783
],
[
1.592955924714,
4.76525967003,
4.852819867175
],
[
1.5797564438399998,
4.742994454992,
8.028127849298
],
[
1.5849735172739998,
7.917312807899998,
1.7348904646819998
],
[
1.587510782496,
7.938428176152,
4.91634014764
],
[
1.574615393334,
7.918567186211999,
8.074819124167998
],
[
4.743336558167999,
1.5820561374119997,
1.6068266347679996
],
[
4.7586076638299994,
1.59011456778,
4.783672369645999
],
[
4.759006784202,
1.5870356391959997,
7.9441975027159994
],
[
4.765896362052,
4.759272864449999,
1.682334970613
],
[
4.775988405744,
4.7492378379539995,
4.834539014333
],
[
4.753979768088,
4.7481069969,
8.009899071449999
],
[
4.755148620606,
7.927262308601999,
1.7366289186529997
],
[
4.772937985757999,
7.917654911075999,
4.898325375206
],
[
4.752896441363999,
7.909739023697999,
8.080287263618999
],
[
7.921684126259999,
1.5915685062779998,
1.6202163626989998
],
[
7.906080420287999,
1.582930401084,
4.788869297245999
],
[
7.928735252831999,
1.5862564041839997,
7.9616671914819985
],
[
7.906508049257999,
4.750207130285999,
1.6576077533569997
],
[
7.910698813163999,
4.7440682788499995,
4.852120456951
],
[
7.9259699188259995,
4.739278834386,
8.011185949860998
],
[
7.915554777689999,
7.9024788340739995,
1.747603209259
],
[
7.928839784357999,
7.914243382181999,
4.922308898589
],
[
7.909748526564,
7.924107357089999,
8.074131686654999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_5_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_2244279302607489929871887
|
2244279302607489929871887635420314474248146755059498283631806476612249026625596581623361373292873529729555607989640982414477961266667593811935021276954398
| 2025-04-16T21:43:16
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -520.924852
|
[
[
5.77048295,
4.7844089,
-3.64875299
],
[
3.15925627,
-5.32878415,
-0.52541905
],
[
0.49906083,
-1.88321178,
-3.90376441
],
[
-0.19037791,
3.82745251,
-1.87460871
],
[
-1.39739156,
2.44144422,
0.32214633
],
[
2.07775961,
3.39051446,
0.67220774
],
[
-0.9189015,
-0.39056178,
0.89894185
],
[
2.54109019,
0.55112499,
-0.9284277
],
[
-0.22610056,
-0.23397673,
-1.06903053
],
[
1.99808026,
-2.89096924,
2.12970615
],
[
-2.62868192,
-0.64891151,
-1.89196181
],
[
-1.64528166,
2.04568922,
3.29959557
],
[
3.41415765,
-2.54042023,
-2.43254306
],
[
4.22503369,
2.04291269,
-3.96479545
],
[
0.1722376,
6.55874675,
2.52070731
],
[
-0.81942341,
-0.09043937,
-0.61220424
],
[
1.20944046,
4.08263789,
4.7018961
],
[
-0.05021843,
-3.58901806,
-0.17260298
],
[
-0.64154685,
-2.76423072,
1.27988614
],
[
-5.29892618,
2.90244257,
-1.00911066
],
[
4.01725146,
-2.25031184,
2.88040068
],
[
1.43168701,
3.46290021,
-2.50635742
],
[
3.08255271,
-2.01413439,
-1.3788587
],
[
-1.14098711,
-1.08068673,
-2.2313532
],
[
-0.16367215,
-0.21283116,
0.47695983
],
[
-0.21893718,
0.82244934,
1.37012888
],
[
-0.55699508,
-2.74711017,
2.33414073
],
[
-2.21858315,
3.51289626,
-3.49906439
],
[
1.7263539,
-3.84592751,
-6.6143388
],
[
-2.92739632,
0.14751156,
-1.47751603
],
[
1.40677283,
-1.09555551,
-2.47888179
],
[
3.03938214,
-1.99454713,
-2.58207651
],
[
-2.54666659,
1.73195305,
0.34459134
],
[
2.44358701,
-5.87113563,
2.74707988
],
[
-2.40598713,
2.70018694,
-0.28404474
],
[
-2.5504368,
-2.17674044,
-2.11342958
],
[
3.69965646,
4.60735814,
3.79130516
],
[
-4.82899873,
-4.77076667,
2.48237172
],
[
0.36414878,
-0.17879894,
-1.69940418
],
[
2.27546876,
1.17207492,
0.0028417
],
[
-2.29819707,
0.78826187,
-0.1918581
],
[
-3.55476734,
1.55588513,
0.89390596
],
[
-2.91046683,
2.97179716,
1.57475948
],
[
-2.6181969,
1.51847119,
2.75883155
],
[
1.92826586,
-0.89923194,
-1.55091475
],
[
-1.47902339,
-5.70316397,
3.53243044
],
[
4.68672909,
-3.50773934,
-3.37229937
],
[
-3.26203895,
-1.59939587,
0.39182369
],
[
-1.02485311,
0.61152716,
2.59449854
],
[
2.53501681,
-0.13786918,
-0.09030596
],
[
-1.70241122,
1.56996249,
2.74676448
],
[
-1.552645,
0.35869877,
-0.5003439
],
[
0.2123918,
0.29009211,
1.64725591
],
[
-4.1377541,
-0.00293052,
6.20909185
]
] |
[
[
0.24789966651846432,
0.015867401677167204,
-0.01645854124798873
],
[
0,
0.2331632887099984,
-0.004038830623286049
],
[
0,
0,
0.22843550782637911
]
] | true
| null | null | null | null | null | 8.336812
| 4.12051
| null |
CO_5196681946306517102402908
|
5196681946306517102402908676531143774269014067803830300107696040398125691677667626129690662622919486648680494789804143305008884292200478259635140706292618
|
9496682733372333742009347014559804318453288622569787209358967693704095579135538405480570767418880776586912033133059510161157652922654827176866802566793536
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.157127161867,
8.65423180938,
8.186375218912
],
[
9.179686887343,
3.017366934574,
0.5859453024839999
],
[
3.4649530154969996,
8.537381063215,
2.075766328255
],
[
3.583930038887,
6.500331880697,
9.321608804520999
],
[
7.758417039305999,
3.566967071692,
7.680415740571999
],
[
7.485573145794,
2.530950306462,
5.148350319832
],
[
1.005993730813,
0.181782527556,
1.1117311346819998
],
[
5.776150208224999,
3.9475801450879997,
3.380270481216
],
[
5.51367309745,
8.258971048433999,
7.725833022098
],
[
8.170801419503999,
8.540405101934999,
2.0141609894559998
],
[
5.383233077287,
1.68457856946,
4.827225758131
],
[
4.523177565077,
1.8322461602059998,
1.813185266149
],
[
5.739474288624,
4.373941254245,
6.013537247745
],
[
1.743159869539,
2.0901966630219997,
2.8148791919069995
],
[
1.066814709569,
6.526272462842,
1.021501379374
],
[
2.7893449649649997,
6.1556765177059996,
3.062425111502
],
[
2.794561431757,
7.529346106265999,
6.586724886879
],
[
0.779625532379,
3.68554719,
5.147811662934999
],
[
9.407037898360999,
1.1900253871670001,
3.570964472875
],
[
0.7918728891949999,
7.754967745141,
5.632820223017999
],
[
4.663956017614,
5.518766712669,
1.6407772586249998
],
[
7.6829483729999986,
0.653447516787,
9.408030161066
],
[
2.713469943456,
4.325499933999,
0.561204885706
],
[
3.629961578278,
2.6509857434039996,
6.686480364155
],
[
7.326811112993999,
6.083023987458,
2.4022774589259996
],
[
3.4845525664509993,
3.4701789324099996,
3.861593494109
],
[
4.800793769694,
3.7888653628929996,
8.619190760712
],
[
1.6965802231299998,
3.9756281042159998,
7.800611829571
],
[
8.234589736254,
5.260400404528999,
5.301754134025
],
[
5.243607539512,
0.60461874158,
0.08048668055699999
],
[
1.2516874266919997,
6.405641668277,
8.214829533243
],
[
1.513682581296,
0.893943646116,
6.280503165995
],
[
8.655101220512,
3.5947031768269997,
3.051292868964
],
[
2.1089835035699998,
2.137088163424,
8.856908554467
],
[
6.9628491528,
7.132648926928,
5.404703752199
],
[
2.094014511906,
5.525230595432999,
5.612011056576
],
[
4.3715787239949995,
8.798459556082,
5.413709717512
],
[
7.849780809134,
7.836333286951,
8.942923555809
],
[
6.026691816176999,
8.646633912096,
3.633174619418
],
[
2.612051244884,
8.925176228570999,
8.867105235026
],
[
8.69146528612,
5.256620356129,
0.279355026881
],
[
6.874509421691999,
3.176081716769,
0.700906024449
],
[
7.181118597537,
1.1987100483659998,
2.3859476498379997
],
[
2.8830901652849996,
0.20918787845599998,
3.8573409396589997
],
[
5.842962563695,
1.7109349569289998,
7.427521052491
],
[
8.190183617674998,
0.413433343629,
5.270965639807
],
[
4.3178264357469995,
6.640571676336999,
4.711480676122999
],
[
0.008032602849999999,
2.009927335248,
7.399718796508999
],
[
8.542285676014,
6.199487278662,
7.202249068092999
],
[
6.078185525506,
5.832416228659,
8.804724986304999
],
[
4.186951710018,
5.5074076672270005,
6.938146536505999
],
[
0.594989068281,
7.238556432974999,
3.3868855659159998
],
[
5.721944314169,
7.832373686252,
1.035440307849
],
[
1.2763522425019997,
4.416410098019,
2.116562500612
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20_of_40_of_AIMD_NVT_simulation_at_6000_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_2255996637176725248254768
|
2255996637176725248254768749642074210235754675018102970973860037706736272027730149161459583843501253358152758057280643602357325029972468344831962452763456
| 2025-04-16T21:28:46
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -514.37746
|
[
[
6.3509181,
5.9852138,
-3.40979095
],
[
-0.81532673,
1.98645294,
2.62726106
],
[
0.29896571,
-1.05358273,
-3.66425361
],
[
0.07052199,
-1.26711119,
-3.5065164
],
[
1.12369646,
-1.18669441,
-3.47639642
],
[
-1.02624753,
1.49376902,
-0.73425893
],
[
4.8230201,
-2.53180576,
-0.54338475
],
[
2.39330553,
3.62441174,
6.05210373
],
[
-0.41085126,
-2.76415702,
2.0642005
],
[
-0.1988109,
2.15899797,
0.1019943
],
[
-1.42529671,
0.78300526,
0.78525945
],
[
-0.7857553,
7.38608479,
1.96882362
],
[
-0.00476023,
-4.72643184,
-1.21379567
],
[
0.84719947,
1.57298393,
0.76975681
],
[
4.85281845,
-0.88715698,
-2.27280504
],
[
1.9199969,
-3.37959707,
0.47179627
],
[
2.315843,
4.1034955,
2.64397081
],
[
0.50460036,
-2.19532412,
0.37958563
],
[
6.47812904,
3.15487865,
-1.23434266
],
[
-1.15983002,
0.0472797,
0.44479705
],
[
2.47368676,
-1.55944831,
0.91772409
],
[
-4.39415447,
-0.47827262,
-2.64581797
],
[
-1.44458653,
0.24068502,
3.08445159
],
[
2.21919187,
-0.56551725,
-3.67208326
],
[
1.0691268,
-6.71139992,
-1.21584688
],
[
-1.16391315,
2.74077734,
0.18785569
],
[
-3.8156006,
-0.17871017,
0.24493097
],
[
0.56999187,
0.2503314,
-0.82111272
],
[
6.32681993,
6.10137187,
-0.71116818
],
[
-0.89837525,
0.07142033,
-0.86975809
],
[
2.57788871,
-2.80167959,
-4.89622796
],
[
2.54366661,
1.48733181,
1.43860806
],
[
-6.82870235,
1.87418373,
0.60313411
],
[
-1.46451937,
1.91251925,
-1.78112322
],
[
0.40126815,
-5.01750316,
-2.05050687
],
[
-0.86849359,
0.26447785,
0.28315601
],
[
0.59045913,
0.16557358,
1.89936533
],
[
-4.14017646,
1.10897273,
-0.73258964
],
[
-4.92552841,
3.5017698,
-1.37845352
],
[
0.43740137,
2.13585433,
4.02691424
],
[
0.07349116,
1.77598839,
0.58334602
],
[
-1.19188622,
-0.84226497,
-1.51013872
],
[
-4.23775739,
-5.2978217,
6.55674545
],
[
-0.13343459,
2.88789062,
0.19960937
],
[
-1.96633514,
2.65720437,
2.15709588
],
[
1.59946794,
0.7740656,
0.90356631
],
[
-0.22826643,
-2.88019556,
1.98053143
],
[
2.7136382,
0.10033168,
-1.84983701
],
[
-1.68276161,
2.1965009,
-0.01846237
],
[
-5.56602738,
-6.9426444,
2.47619744
],
[
1.59304211,
-8.22053808,
-0.89539785
],
[
-3.88634567,
0.54392424,
1.07839087
],
[
-2.88307204,
-1.49435747,
-7.40269984
],
[
0.37865961,
-2.10553383,
5.57559646
]
] |
[
[
0.2502716709221376,
0.0059773559766576265,
0.018732641339513426
],
[
0,
0.26034263300617005,
0.0016650349064936249
],
[
0,
0,
0.271030518335223
]
] | true
| null | null | null | null | null | 9.434851
| 4.408038
| null |
CO_5312909681650698135508383
|
5312909681650698135508383850857201338679399725374986108624916844674974747156819193905886541293642206190773035124860777868222506367638926816799541531089059
|
12455083063726314986031006292537751562951989510984885072497996460297738089745944990522729495109013358126989791678095381908201665035418288952098630551207502
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.927576626755,
1.350450641263,
6.929329573613
],
[
7.514774019683999,
3.9134085075519995,
6.952576871272999
],
[
4.197866599773,
8.304823035525999,
2.645485772982
],
[
6.328075075109,
0.621732910711,
2.27521113196
],
[
1.536655825447,
8.432409119147,
7.546479175639
],
[
8.756009612549999,
6.431591700543,
7.925854283183999
],
[
2.8656357917979998,
8.993349401464998,
0.36175063188
],
[
0.093716849957,
2.252029985147,
3.1065855269349996
],
[
6.577841773138999,
0.285922860976,
5.933929428440999
],
[
8.862588077187999,
7.902493584071999,
5.579105735253999
],
[
3.8914086258639995,
7.864910452854999,
5.372006333539
],
[
1.228723632662,
0.9590738800479999,
9.248493218343999
],
[
5.9486243665959995,
6.549604811590999,
5.562700325198
],
[
1.5674632199069998,
9.07542370235,
2.4370255538429997
],
[
1.503183496865,
6.145838941744999,
8.771517261110999
],
[
3.0767136944539994,
6.282638893341,
3.4994743075099994
],
[
3.873443945843,
7.592746968055,
7.8133411425579995
],
[
0.7170751814799999,
4.078464320938,
7.394058174029999
],
[
8.418054385348,
9.007637984417,
3.3075612502419998
],
[
0.8957297189849999,
6.533454554802,
3.0760143854999997
],
[
3.3410430289449997,
6.498120552382999,
0.8920536219159999
],
[
5.767106442428,
2.5797129308219997,
3.277566566188
],
[
7.305340438081999,
4.024447429302,
1.8232685452559998
],
[
2.5070887509369997,
2.471745298397,
3.5683751397209997
],
[
8.006463815314,
6.607845907314,
3.3337380854119996
],
[
4.321748235962,
3.7579823674649995,
1.59310139818
],
[
5.748546404783999,
2.4967975691679998,
8.806567759899998
],
[
2.9486740050249995,
3.132913564041,
8.719314792707
],
[
7.2327540586809995,
3.9087779482619998,
4.310691594392
],
[
4.029824548151,
1.422564514614,
1.377374035992
],
[
8.200200745935,
4.101248562668999,
9.396482113204
],
[
1.3980698009819998,
9.028768454973,
4.746578425517
],
[
6.506975315759999,
8.143594521145,
3.9662441340629995
],
[
6.006600858931,
8.926546496116,
0.0005859075019999999
],
[
8.608597175070999,
5.725025053614999,
5.650595900619
],
[
1.4639560445939999,
4.049320147774,
4.879758980769999
],
[
4.189484342446,
0.62625951867,
7.429373276206999
],
[
7.228057348544,
7.320555132891999,
1.106108312687
],
[
4.664872679350999,
4.278013075973999,
5.271390895251999
],
[
6.436978269512999,
7.054061720691999,
7.624849029091999
],
[
5.573842017857,
4.920441751675,
9.090439944619
],
[
5.5603377949479995,
5.744284400212999,
2.9911711991620002
],
[
5.965436131854999,
2.563685525606,
5.6729454367839995
],
[
4.498862403744,
0.44032838799499996,
4.2585080262299995
],
[
3.253922363446,
1.8407985197109997,
5.708137687388
],
[
7.833668352829,
1.707740816031,
8.540830357379999
],
[
1.7361289795149997,
4.462536138619999,
1.1597660997249999
],
[
8.426219289892,
1.9087543398219997,
5.549536306645
],
[
1.8358183059439999,
6.214201117059,
5.8646978419949995
],
[
8.730730538875,
0.026857243881999997,
7.3804878002739995
],
[
3.61741181759,
5.529038994196,
7.391109736278
],
[
0.36557793088499996,
8.312619385351,
0.410399854788
],
[
8.645783401206,
1.384367125532,
1.552928933809
],
[
9.141045342574,
6.090347831232999,
0.79484967731
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_4_of_40_of_AIMD_NVT_simulation_at_6000_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_8898259498711716583204175
|
8898259498711716583204175523751542761370012951566175583065734709958201405254107987665152778660458693309563509712395124680891337087291333893819519966382236
| 2025-04-16T21:14:40
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -562.334619
|
[
[
-2.50454698,
-3.12012933,
0.76683742
],
[
1.51659765,
2.81710094,
-2.40254779
],
[
-1.35548391,
1.32968231,
2.42335228
],
[
-0.08151624,
1.78454055,
3.22591957
],
[
-6.20943451,
-2.03274324,
-2.30745047
],
[
-0.90249056,
-1.90315538,
2.82609642
],
[
3.44225641,
0.95443803,
-0.1676671
],
[
-0.21410464,
3.08701501,
-3.34945814
],
[
-1.04316183,
-0.45275622,
4.6736914
],
[
0.77686219,
-2.73155365,
0.99699842
],
[
-1.95277811,
-0.90873578,
1.03520057
],
[
-0.93132742,
-0.22747059,
2.0317403
],
[
-0.13026611,
2.24046529,
2.04430947
],
[
2.44196109,
1.49431277,
-1.0105443
],
[
2.70339235,
1.49267543,
0.25487951
],
[
-2.6977036,
0.09576668,
-1.18084963
],
[
-0.70509929,
-0.81171425,
-0.15372324
],
[
0.22474497,
0.01276185,
0.08835583
],
[
2.60696612,
-3.61035011,
4.2202458
],
[
-3.47211473,
-0.16679731,
-1.59737321
],
[
-0.4583664,
2.8683169,
-0.91675125
],
[
0.02909892,
0.77418577,
1.57992875
],
[
2.0839869,
1.89629682,
1.49781708
],
[
1.43109138,
0.20716592,
0.37796714
],
[
-0.6563957,
-1.44662418,
-1.7629086
],
[
-0.63712662,
0.69207661,
1.99656719
],
[
2.61656958,
-2.22967656,
1.31554461
],
[
-0.41636851,
0.15727077,
-0.83626136
],
[
-0.41247866,
-3.4690121,
-0.27880161
],
[
0.16377159,
1.81057577,
-0.38710032
],
[
0.67290649,
-1.09069171,
-1.3820349
],
[
6.28226279,
3.53084186,
1.58163761
],
[
-0.75699637,
-0.91252609,
0.64630031
],
[
1.01182387,
-0.35209112,
-1.87974287
],
[
3.02442881,
-1.11259773,
-1.61523286
],
[
1.43091573,
0.38899294,
0.29052483
],
[
0.41593709,
-1.36485026,
-2.90906975
],
[
-1.64858446,
-2.23309987,
3.03222851
],
[
-1.86781597,
1.95657117,
-3.70522302
],
[
-2.50579612,
-0.45823747,
-2.25571672
],
[
-1.19697488,
2.09386288,
1.78423811
],
[
-0.25519422,
2.98618094,
-2.50444865
],
[
1.26680372,
1.50046649,
1.79589759
],
[
-4.04043036,
2.33370478,
-5.47844342
],
[
0.01618607,
-0.66737563,
-1.1727399
],
[
0.26251049,
-0.54632896,
-0.66994804
],
[
2.19919145,
0.3315353,
2.09754629
],
[
-1.23134261,
-3.36276276,
-2.94828651
],
[
2.5126482,
-1.26700276,
-0.07264221
],
[
-3.24724536,
-1.63886846,
0.73445895
],
[
1.2521089,
0.74364115,
0.66365307
],
[
1.46395716,
-1.08635122,
-0.33997259
],
[
-0.20420851,
-1.04304925,
-2.19599431
],
[
-0.11362727,
0.66610705,
1.49899576
]
] |
[
[
0.10459110926005594,
-0.004040927770352347,
0.006250459449969776
],
[
0,
0.1021711326172411,
-0.004189962525260186
],
[
0,
0,
0.10813352145501486
]
] | true
| null | null | null | null | null | 7.378025
| 3.099356
| null |
CO_1064746443111643560735341
|
1064746443111643560735341653450864854315005894885640379360273071478966143822851712587147299405225135389773930923331507017973632877844324811038617919420072
|
11881586999832592098364068519512708540437596726355231911593455006911378823716444421346096654839051468488775043128477575037636709598344103880520089405001611
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.16712538988499998,
0.32279723311799996,
9.424719074752
],
[
9.311100269969,
9.109897743758,
3.3553599622599997
],
[
0.10551060096499999,
9.403494102985999,
6.16355791862
],
[
0.19095859504699997,
3.1962482749829997,
9.057685825233
],
[
0.37790088866899996,
3.243064174417,
3.0208729294649994
],
[
9.357443663353,
3.265281408888,
6.004663584126
],
[
9.094664148705998,
6.194677167072999,
0.002060126378
],
[
9.408578268084,
6.1395357110379996,
3.2751284349699996
],
[
0.06416632158999999,
6.297201529802,
6.055042179177
],
[
3.0366924320189996,
0.099594825219,
9.413624632698
],
[
3.486546541982,
0.012880514923,
3.088365693647
],
[
3.3982446113579994,
0.016074655821,
6.01641953465
],
[
3.018170194859,
2.9133116522429994,
9.306120056202
],
[
3.064352936186,
3.0878459369919997,
3.154280287622
],
[
2.910278163402,
2.9886102163709998,
6.257870126199999
],
[
3.3113601988839996,
6.255441445102999,
0.15252495294
],
[
3.2262335089159997,
6.434351135875,
3.2960037522589998
],
[
3.1068217799599998,
6.229529213321,
6.341721049833
],
[
6.2044769425499995,
0.291545682971,
9.244939972848
],
[
6.627284806211,
9.403333450928999,
3.287763246747
],
[
6.489596543240999,
9.300950840014998,
6.514478711834
],
[
6.315780467688,
3.1307683865739997,
9.404618667385
],
[
6.263388996864,
3.0612627466189997,
2.9781867329079996
],
[
6.112291012195,
3.0784336164759996,
6.218472571751
],
[
6.255157941473,
6.506805213581999,
0.09924517074199998
],
[
6.389491411487999,
6.3574366010559995,
3.0510849663019997
],
[
6.105231771808,
6.173461645428,
6.479844018369
],
[
1.639303039749,
1.4781784766989998,
1.722709807695
],
[
1.5934983032619998,
1.6999255659639998,
4.682648356952
],
[
1.594443315362,
1.3477762570199998,
7.696121841673999
],
[
1.5911452231329999,
4.975800560493,
1.6241166953019999
],
[
1.334952442823,
4.589763117643,
4.645783434930999
],
[
1.633462864971,
4.851077863534999,
7.744043405265
],
[
1.432884046746,
7.909770177242,
1.826821790752
],
[
1.5135313793599998,
7.947107605312999,
4.848696433042999
],
[
1.393968448468,
7.754911044415,
7.957370436719
],
[
4.670391550015,
1.6755726041469998,
1.69582421345
],
[
4.892951349685999,
1.670715241953,
4.502141595731
],
[
4.738640323877,
1.4565755000929999,
7.996456137175
],
[
4.836392375501,
4.803770557809,
1.787178533157
],
[
4.78242273447,
4.525710197505,
4.59502683504
],
[
4.609976926461999,
4.395071724801,
8.160670889792
],
[
4.623103144531,
7.870060768799999,
1.516942873041
],
[
5.050881771838,
7.665002593220999,
5.273469921872
],
[
4.567942788254,
7.924209962129999,
8.081488325933
],
[
7.993611650754,
1.7511452217839998,
1.5798145280539997
],
[
7.7650226738849994,
1.636619205385,
4.573886914362999
],
[
8.036770353361,
1.8893721416509999,
7.963739818273
],
[
7.655391820164,
4.8433098640729995,
1.5216584834199998
],
[
7.921488327282,
4.826819402928,
4.614522434663
],
[
7.624849029091999,
4.674530703013,
7.747728952455
],
[
7.743816602360999,
8.111256207082999,
1.4554792860569998
],
[
7.856102940083,
7.862699124541,
5.004311575549999
],
[
7.932403217036999,
7.777610235057,
7.845121899481
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_23_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_8876514483920645704607103
|
8876514483920645704607103118822071050553617484008820940592936288906178896520949882879045006076032664945860216043745018887225108547303090143506333138251990
| 2025-04-16T21:51:46
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.083305
|
[
[
-0.12006598,
-0.06124229,
0.04251695
],
[
0.08070315,
-0.15491634,
-0.19503691
],
[
0.09489184,
-0.05075525,
0.04358072
],
[
-0.00413081,
0.09059842,
0.06097278
],
[
0.07010587,
-0.19036181,
0.16046383
],
[
-0.08281256,
0.32807693,
-0.1111122
],
[
0.01500529,
0.19444327,
-0.18547898
],
[
-0.01276203,
0.19878119,
0.0550635
],
[
-0.01620472,
-0.13039529,
0.05743921
],
[
-0.08087411,
-0.09226565,
-0.01519105
],
[
0.10937582,
-0.06223072,
0.08957161
],
[
0.01372754,
-0.12824659,
0.01962375
],
[
-0.1838456,
-0.07575331,
0.35052307
],
[
-0.11351543,
-0.25659107,
-0.00685195
],
[
-0.00105976,
0.18455261,
-0.19726747
],
[
0.16677348,
0.26993943,
-0.25399093
],
[
-0.02071943,
0.21697251,
0.42204431
],
[
0.03341043,
-0.06491821,
0.12253049
],
[
0.12646595,
0.05706794,
0.04168502
],
[
-0.00185329,
0.21645955,
-0.04948025
],
[
0.02428885,
-0.01834691,
-0.0369123
],
[
-0.02398318,
-0.13428631,
-0.00233219
],
[
0.26322277,
-0.14449397,
-0.11618984
],
[
-0.01364287,
0.08818107,
-0.00460766
],
[
-0.25665464,
0.12710745,
0.07007329
],
[
-0.08829056,
0.06651146,
-0.07972804
],
[
-0.183328,
-0.1129108,
-0.24813626
],
[
-0.00858222,
0.33994548,
-0.15752785
],
[
0.10899619,
0.10396805,
-0.17382255
],
[
0.0748992,
-0.06677628,
-0.07528164
],
[
0.01491542,
-0.36706297,
0.03859644
],
[
0.21749511,
0.09087837,
0.01896674
],
[
0.01873269,
-0.10436423,
-0.13487394
],
[
0.01510511,
0.02876744,
0.18648599
],
[
0.08332993,
-0.07503529,
-0.20806895
],
[
0.09799453,
-0.02361487,
-0.15683369
],
[
0.0691315,
0.0047794,
-0.06032489
],
[
-0.05643186,
-0.07056467,
-0.18342679
],
[
-0.0496431,
-0.16044155,
0.12840487
],
[
0.19452138,
0.01350269,
-0.29857152
],
[
-0.20666046,
0.06401474,
0.07568838
],
[
-0.00763923,
-0.09781416,
0.24588569
],
[
0.20569115,
-0.02662858,
-0.13846103
],
[
-0.2152971,
0.04707456,
-0.02837443
],
[
0.01597919,
0.2173741,
0.17705828
],
[
-0.13347569,
-0.1135741,
0.25100335
],
[
0.03822451,
-0.16171006,
-0.13568276
],
[
-0.23862511,
0.04861718,
0.20859029
],
[
-0.06201253,
-0.23888652,
-0.0929702
],
[
-0.15345075,
-0.10817954,
-0.05456792
],
[
0.17622889,
-0.00698769,
0.26150516
],
[
-0.12590033,
0.15585422,
0.14916326
],
[
0.15030877,
0.3322875,
-0.16250623
],
[
-0.01806322,
-0.18640052,
0.28617341
]
] |
[
[
0.006708679842446495,
0.00005124903143262743,
-0.05278567225489251
],
[
0,
0.010785196697834626,
-0.000009680580654244934
],
[
0,
0,
0.004496258344103781
]
] | true
| null | null | null | null | null | 0.475003
| 0.237197
| null |
CO_4570598089591021011522882
|
4570598089591021011522882422122201857609358471521334722567623856078191153451847001463793466155611247840514941534272274189833425559979881022843505110685717
|
12106031854282385648948302429632190677780822804651959013446172927471731325720430279953285628958727191444127752992166317054634643076067655992925964600436506
|
[
[
9.502866,
0,
0.760229
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.009274797215999999,
0.0028793683979999995,
0.001112595278
],
[
9.493961814558,
0.01012055229,
3.944620771245
],
[
9.498067052669999,
0.00010453152599999999,
7.094389039892999
],
[
0.00565420527,
3.1633235369459998,
9.499631224246999
],
[
9.496698639965999,
3.182139211626,
3.914021922759
],
[
0.013798161431999998,
3.1426738091279995,
6.343345129505999
],
[
0.0035730776159999993,
6.322665373037999,
0.009056991422
],
[
0.0033640145639999997,
6.328899253134,
3.166500535008
],
[
0.00812495043,
6.342184259802,
6.334804333827
],
[
3.1783190594939996,
0.002442236562,
0.254598031421
],
[
3.1596459278039997,
0.004105238111999999,
3.4194021154399996
],
[
3.168626136174,
0.00622437723,
6.589497394433
],
[
3.1854081975299993,
3.1732540319159996,
9.736716233816999
],
[
3.168749673432,
3.1825098233999993,
3.426136226134
],
[
3.173510609298,
3.158933212854,
6.602146849278999
],
[
3.1632950283479997,
6.318218031749999,
0.263127044156
],
[
3.1624967876039993,
6.324052791473999,
3.3959110306039997
],
[
3.1672862320679998,
6.340540263984,
6.575088388814
],
[
6.3269226570059995,
9.500015140199999,
10.006083240545
],
[
6.33883925097,
9.485171663507998,
3.6753814834369996
],
[
6.333365600153999,
0.00029458884599999996,
6.843636247769
],
[
6.342174756935999,
3.1791838203,
0.5081815372940001
],
[
6.320118604949999,
3.1749550449299995,
3.681837731149
],
[
6.346270492181999,
3.1671912034079996,
6.8427110483549995
],
[
6.356115461357999,
6.3285856585559985,
10.009026847457
],
[
6.345652805891999,
6.328747207277999,
3.6851348447839993
],
[
6.354167373827999,
6.3414620419859995,
6.861578798507999
],
[
1.5898104760679999,
1.566138836862,
1.7282656663859999
],
[
1.5802505928719999,
1.576696520988,
4.894635062224
],
[
1.5891927897779998,
1.5902286021719998,
8.061885943366999
],
[
1.58332001859,
4.76825307282,
1.704426396815
],
[
1.5731139405059997,
4.741816099607999,
4.877415109012999
],
[
1.5818565772259998,
4.760242156782,
8.052784478642998
],
[
1.5776658133199999,
7.920733839659999,
1.7016933727199999
],
[
1.58089678776,
7.922026229435999,
4.889564713022
],
[
1.5797374381079998,
7.924306917276,
8.058772804743999
],
[
4.748924243376,
1.5884325604979999,
1.9702279275099999
],
[
4.757144222466,
1.5863704385759998,
5.145441450152999
],
[
4.762446821694,
1.5949420237079996,
8.294374226787
],
[
4.743555124085999,
4.752079194887999,
1.9791682240009998
],
[
4.766818140054,
4.748696174591999,
5.131324372252999
],
[
4.751461508597999,
4.759748007749999,
8.280029840941
],
[
4.7364184717199995,
7.919308409759999,
1.969607580786
],
[
4.7658393448559995,
7.914499959563999,
5.13185425209
],
[
4.747109195969999,
7.903353097745999,
8.289982762803
],
[
7.922995521768,
1.5947899778519998,
2.1974599856639996
],
[
7.913834758943999,
1.5974032660019999,
5.3849101593099995
],
[
7.934085366389999,
1.5810773422139999,
8.539258048665
],
[
7.923033533232,
4.765440224483999,
2.221381740302
],
[
7.936394562827999,
4.756973170877999,
5.390088460385999
],
[
7.910261681328,
4.7517180859799995,
8.532562710097999
],
[
7.92548527266,
7.911915180012,
2.2032183422719998
],
[
7.911981700074,
7.899057802313999,
5.390406617058999
],
[
7.919422444152,
7.934570012555999,
8.532601861636
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_6_strain_0.0800"
] | 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_8867513680841799537345913
|
886751368084179953734591323536831641137646606810657301886844712613975921699196820668153818241356318257395983470337187624021647980005793463916045318008125
| 2025-04-16T18:12:11
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.148666
|
[
[
0.06271156,
-0.00540477,
-0.09651913
],
[
0.06906378,
0.15286299,
0.02012669
],
[
-0.06947439,
0.12358257,
0.10874975
],
[
0.06462139,
-0.04325424,
0.10852597
],
[
-0.13437038,
0.01445164,
0.1571424
],
[
0.05924029,
-0.06295958,
-0.21174362
],
[
0.03605735,
0.01398851,
-0.07585508
],
[
0.06605668,
-0.0065933,
0.25238724
],
[
0.06479815,
0.02237143,
-0.1167689
],
[
-0.06539652,
-0.07648638,
0.00223985
],
[
0.04135726,
-0.00847113,
0.10383925
],
[
-0.06960581,
0.17009739,
-0.05986442
],
[
-0.01117389,
-0.20691731,
-0.07948794
],
[
0.00033296,
-0.00587307,
0.04000341
],
[
0.00404778,
-0.044383,
0.10612792
],
[
0.08151698,
0.1766999,
-0.08947651
],
[
0.02043902,
-0.01566349,
-0.1845221
],
[
-0.09454872,
-0.01523914,
0.12498996
],
[
-0.14460926,
-0.12677576,
-0.13580081
],
[
-0.10449865,
0.05200682,
0.22091929
],
[
0.14369597,
0.01343496,
-0.0897354
],
[
0.04511252,
0.08078611,
0.11377396
],
[
-0.04019308,
-0.04934283,
0.20941539
],
[
0.05835893,
-0.04517357,
-0.11744763
],
[
0.0524002,
-0.04233884,
0.20636865
],
[
-0.18063992,
0.01032428,
-0.14214013
],
[
-0.02850201,
0.04400453,
-0.21726658
],
[
-0.03759459,
-0.01806335,
-0.06886711
],
[
-0.02800293,
-0.11108653,
-0.01923847
],
[
-0.12274807,
0.15810284,
-0.06471583
],
[
-0.08952345,
-0.05562139,
0.11433438
],
[
-0.02885658,
-0.05574638,
-0.01437741
],
[
0.06491705,
-0.09552288,
0.01778409
],
[
-0.20669352,
0.04655818,
0.07972209
],
[
-0.14015373,
-0.00665633,
-0.15568108
],
[
0.1377788,
-0.02680248,
0.0935701
],
[
-0.14850642,
0.05529448,
-0.20235509
],
[
-0.02410355,
-0.01236418,
0.1969728
],
[
-0.08906286,
-0.07187542,
-0.06464954
],
[
0.08112154,
-0.01446533,
-0.12877373
],
[
-0.02457201,
0.04673839,
-0.06235084
],
[
-0.11841115,
0.04073926,
0.05378668
],
[
0.16233652,
-0.0181712,
0.05381809
],
[
0.1565932,
-0.15773683,
0.19308752
],
[
0.0013847,
0.20214799,
-0.10196309
],
[
0.1598968,
0.02766441,
-0.17372979
],
[
0.17730878,
-0.08728449,
-0.06377366
],
[
0.155824,
0.01337666,
0.08838357
],
[
0.05898022,
0.04395488,
-0.02696751
],
[
-0.04548327,
-0.01032867,
0.31895983
],
[
0.01793906,
0.0025675,
-0.25705951
],
[
0.08173043,
0.0249424,
-0.0691739
],
[
0.158687,
-0.03128846,
0.06875259
],
[
-0.23758414,
-0.00880778,
0.03652334
]
] |
[
[
-0.05098054043455931,
0.00005364577093696661,
0.000031444722976199855
],
[
0,
-0.1413435803893613,
-0.00012521091457434405
],
[
0,
0,
-0.05064960937919586
]
] | true
| null | null | null | null | null | 0.322352
| 0.175825
| null |
CO_4865014440398662587987389
|
4865014440398662587987389330276438621376194336482284998013983431114582234607017218535206355261394622835031804839632024500869430809801645131654991481803126
|
2209757116880598088454393771594143332137582214467847640919528438452161282167913429011279925058771954086745019485574466683272231641415287676685285626510113
|
[
[
9.502866,
0,
0
],
[
0,
10.073038,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.004523364216,
10.071486752148001,
0.0019005731999999999
],
[
9.500300226179998,
10.054765509068,
3.165005544228
],
[
0.005891776919999999,
10.059872539334,
6.321629560643999
],
[
9.499007836404,
3.3545029686839998,
9.491377035006
],
[
0.017513782037999998,
3.35492603628,
3.151701531828
],
[
9.497021737409998,
3.362359938324,
6.34549125717
],
[
9.499321430982,
6.713397781936,
9.502058256389999
],
[
0.0018720646019999997,
6.714596473458001,
3.1403266012259996
],
[
9.500737358016,
6.712289747756,
6.335218659024
],
[
3.1806567645299997,
0.010284571798,
9.498418658712
],
[
3.1649580298979996,
0.00463359748,
3.1562629075079998
],
[
3.1762189261079996,
10.05198535058,
6.336929174903999
],
[
3.1706312408999997,
3.3828686436920004,
0.001434932766
],
[
3.1739097296699996,
3.3599827013560004,
3.1632285082859997
],
[
3.1670106489539998,
3.3593581730000004,
6.322627361574
],
[
3.1606532316,
6.6962031060700005,
0.004542369948
],
[
3.170859309684,
6.719300582204001,
3.1820061715019996
],
[
3.179221831764,
6.713357489783999,
6.326200439189999
],
[
6.352200280566,
0.01022413357,
0.007953898841999998
],
[
6.341195961737999,
10.068082065303999,
3.1513974401159994
],
[
6.324356883186,
10.072101207466,
6.338725216577999
],
[
6.332386804955999,
3.3449537286599997,
9.490008622301998
],
[
6.346232480718,
3.363971624404,
3.1460473265579996
],
[
6.331788124397999,
3.3620174550320003,
6.332690896668
],
[
6.329146327649999,
6.716812541818,
9.491776155377998
],
[
6.349653512478,
6.716188013462,
3.1765515264179998
],
[
6.343609689701999,
6.70894549914,
6.350128655777999
],
[
1.5892593098399999,
1.684524217778,
1.587539291094
],
[
1.5834150472499997,
1.694426014132,
4.754901546089999
],
[
1.596852099774,
1.6604798760719999,
7.924135865688
],
[
1.590580208214,
5.044768818122001,
1.568657096352
],
[
1.5881189659199997,
5.048838325474,
4.746168412236
],
[
1.5794998664579998,
5.047105762938,
7.909986098213999
],
[
1.5988952159639997,
8.389853496276,
1.5755371713359998
],
[
1.589857990398,
8.397045645408001,
4.759111315728
],
[
1.5788821801679997,
8.393852492362,
7.911040916339998
],
[
4.764917566853999,
1.679004192954,
1.595445675606
],
[
4.75067277072,
1.6851991113240001,
4.735506196584
],
[
4.75827506352,
1.686911527784,
7.924259402945999
],
[
4.746605544072,
5.042169974318001,
1.5970991742899998
],
[
4.760717300082,
5.0372744778500005,
4.759025789933999
],
[
4.761049900392,
5.029477946438,
7.915526269091999
],
[
4.742091682721999,
8.396904622876,
1.5734370379499998
],
[
4.740466692636,
8.416315367102,
4.733073462888
],
[
4.756450513248,
8.366987700016,
7.922681927189999
],
[
7.915630800617999,
1.674219499904,
1.594371851748
],
[
7.906783632371999,
1.68939956817,
4.756764107826
],
[
7.9119912029399995,
1.6772011191520002,
7.912779940817999
],
[
7.915402731834,
5.03107955948,
1.57643044074
],
[
7.9291438760699995,
5.038473169372001,
4.724102757383999
],
[
7.919061335244,
5.036579438227999,
7.934303932307999
],
[
7.915041622925999,
8.391032041722,
1.583776156158
],
[
7.903600172261999,
8.395534689708,
4.743916232994
],
[
7.93855171341,
8.399775438706001,
7.914851565606
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_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_2426177513927859574318191
|
2426177513927859574318191232228392214335823501217806307278935328608653863966373392142384668129518872181418838050705068200658473969474256170019812037649048
| 2025-04-17T18:06:06
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.305051
|
[
[
2.0784324,
-0.54892614,
0.93570049
],
[
0.39193062,
0.42603395,
1.14576123
],
[
0.92058014,
0.14517883,
0.80203099
],
[
0.90203395,
0.49287225,
0.49577632
],
[
1.06310897,
0.35708403,
-0.05206288
],
[
1.06902047,
0.40507515,
0.69626256
],
[
1.30303446,
-0.26543533,
1.19872741
],
[
0.3114323,
0.15253377,
-0.05367565
],
[
1.63145492,
0.17759712,
0.29745667
],
[
1.72154787,
-0.02049741,
-0.23610014
],
[
0.27891584,
0.49209965,
1.01208468
],
[
0.43101503,
0.08058619,
0.87277409
],
[
2.07139285,
0.12475983,
1.20555318
],
[
-0.44491198,
0.2278586,
0.78063985
],
[
0.62973547,
0.68571521,
0.93618605
],
[
0.8979269,
0.48422391,
0.52923838
],
[
1.8220643,
-0.6590293,
0.81575555
],
[
0.50574371,
0.39784086,
0.58476491
],
[
-0.41760955,
0.97606758,
0.7224956
],
[
0.59879251,
-0.46569394,
0.84630646
],
[
0.79936263,
1.54625704,
0.92297639
],
[
-0.06314249,
0.79279933,
0.26502886
],
[
0.53219993,
-0.17041108,
1.39576786
],
[
0.45360693,
-0.23875673,
1.10727493
],
[
0.21437727,
0.70542718,
0.16112896
],
[
0.00845527,
0.28724321,
0.08361822
],
[
-0.0295215,
0.5811246,
-0.5936031
],
[
-1.23115902,
0.06784359,
-0.48937733
],
[
-0.55127516,
0.45869678,
-0.1967237
],
[
-1.67654229,
-0.94203884,
-1.29887494
],
[
-1.35009108,
-0.98630895,
-0.85145066
],
[
-1.00627742,
0.23806846,
-1.03416021
],
[
-0.49253236,
-0.51782886,
-0.85842992
],
[
-1.47628506,
-0.7220802,
-0.71058746
],
[
-0.760785,
0.31780604,
-0.90421842
],
[
-0.39638407,
-0.39425383,
-0.91143373
],
[
0.86802695,
-0.96723839,
-2.12377778
],
[
-0.21758603,
-1.33789371,
-0.8282479
],
[
-1.44537251,
0.05841411,
0.26233396
],
[
0.1326787,
-0.90899843,
-0.41631428
],
[
-0.98977869,
0.64413556,
-0.06666258
],
[
-1.25565768,
-1.3738368,
-0.87594249
],
[
-0.12938107,
1.11610009,
-1.01633524
],
[
0.17641662,
0.11114237,
-0.22681207
],
[
-1.09631487,
-0.24411118,
-0.05202825
],
[
-1.87586083,
0.47373479,
-0.52739431
],
[
-0.61618891,
0.26857192,
0.28340243
],
[
-0.73385751,
0.20084554,
-0.94194929
],
[
-0.36689803,
0.02474293,
-0.20082898
],
[
-0.4630907,
-1.20348904,
-1.35345283
],
[
-1.11233667,
-0.56128996,
0.15453274
],
[
-0.19337534,
-0.2249644,
-0.15049723
],
[
-0.86399005,
-0.7944585,
-1.08680935
],
[
-0.5570812,
0.02906055,
-0.45582804
]
] |
[
[
0.04656019132444453,
0.0017896965682648914,
0.0036272030964340485
],
[
0,
0.045271051305057215,
0.001594143845841843
],
[
0,
0,
0.04508696423489842
]
] | true
| null | null | null | null | null | 2.48987
| 1.30678
| null |
CO_1093711921310693739457904
|
10937119213106937394579045673369423858018366402806126824530247857890700054366623406442714242132967305529093061027134234803783080658844086120696224949939648
|
1091991566762499459481976578542855826705273827193088191345484491796263751105724027405918925377415136329841584585710615707378523133816257875867226646340235
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.312470537513999,
0.041278128528,
9.364257200593999
],
[
9.438714703953,
9.407255251143999,
3.049913151298
],
[
9.387031992204,
9.443657117235999,
6.224501748948999
],
[
9.397427125303999,
3.1316850483109997,
9.418113440172998
],
[
9.403824857221,
3.1274608442239997,
3.1537227304829996
],
[
9.388940916646,
3.099696388726,
6.2448289592199995
],
[
9.356536451737,
6.3409366897899995,
9.39209725706
],
[
9.414645245766,
6.296502220848,
3.1716685102619997
],
[
9.363784694543998,
6.295604459353,
6.304761626602
],
[
3.0399905242479996,
0.020572913417,
0.012804913955
],
[
3.1369393155869996,
9.424142617370999,
3.1056121644719994
],
[
3.12695053769,
9.430341896746999,
6.246038574707999
],
[
3.0293024373969994,
3.188121170923,
9.365249463299
],
[
3.1700336393289996,
3.1788978528269998,
3.1059051182229998
],
[
3.127971150758,
3.0933553575349997,
6.232761154703
],
[
3.0754001276349996,
6.302644799498,
9.419805011831999
],
[
3.0192002580479995,
6.344660037463999,
3.130560483912
],
[
3.1219608738019997,
6.251425143678,
6.284094211974999
],
[
6.2790289471189995,
9.349581162681,
9.390197782739
],
[
6.240349601866,
0.033670781123,
3.0662429603859995
],
[
6.228442449405999,
9.320531490727,
6.190235610203
],
[
6.294697247737,
3.0606295885119996,
9.408398715785
],
[
6.278868295061999,
3.1770361789899995,
3.017092881065
],
[
6.296672323025999,
3.1361927560279996,
6.197786256882
],
[
6.2779327330829995,
6.228385748679999,
0.028671667113999995
],
[
6.291663758896,
6.284302114636999,
3.176261269068
],
[
6.294338143138999,
6.244403703774999,
6.364013885272
],
[
1.65225915564,
1.613353007483,
1.61209614139
],
[
1.620421697991,
1.520118113697,
4.729265803845
],
[
1.698526948056,
1.6494241193399999,
7.939254554762
],
[
1.622321172312,
4.824126118443,
1.658987641792
],
[
1.6464662314669998,
4.6846423324829995,
4.829777290801
],
[
1.59782645868,
4.7818651773309995,
7.941966739488999
],
[
1.6388872344249998,
7.950528549115,
1.6291441596739997
],
[
1.6105463215459999,
7.840321238012999,
4.82570428865
],
[
1.5871572720709999,
7.944915177241,
7.953543137713999
],
[
4.678915559157,
1.6527978125369998,
1.6873663551549998
],
[
4.756879057407,
1.652807262658,
4.7616797188749995
],
[
4.864912840679,
1.563437468361,
7.855517032581
],
[
4.711102671282999,
4.799603054447999,
1.6084578448049998
],
[
4.8189947027399995,
4.690529757866,
4.739084479564
],
[
4.830089144793999,
4.794263736082999,
7.954318047636
],
[
4.736117141569999,
7.804921084746999,
1.6480538517949999
],
[
4.706604413687,
7.83915887313,
4.739349082951999
],
[
4.7865429872259995,
7.883139736264,
7.895991900823999
],
[
7.999206122386,
1.545623990276,
1.5887637926409999
],
[
7.90294718988,
1.560583531819,
4.662661351036999
],
[
7.931458204936999,
1.5544220529269999,
7.891040037419999
],
[
7.915676502867,
4.716243537106999,
1.5978831594059997
],
[
7.926553592137999,
4.8097241340390005,
4.811878761626999
],
[
7.956444324861,
4.728424743076,
7.883668943039999
],
[
7.876638053015999,
7.877828768261999,
1.594150361611
],
[
7.9235673539019995,
7.927186750244999,
4.778037878326
],
[
7.88867750717,
7.865524710719999,
7.8953303923539995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_34_of_40_of_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_9036862207773803194917798
|
9036862207773803194917798053663072625862737407993026518396245997757343918336741931718829136592267697621498887471566290513730689118391423241020773556451259
| 2025-04-17T18:06:06
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -581.662831
|
[
[
1.76026463,
-0.88663358,
-1.73043359
],
[
1.01038731,
-0.68752359,
-0.29712269
],
[
0.0813451,
-0.16843554,
0.79526562
],
[
1.61429174,
-1.19588836,
0.50102881
],
[
-1.46673549,
-1.52978803,
-0.29857698
],
[
-0.91488171,
0.05102952,
-0.59637593
],
[
0.1245906,
-1.10503974,
1.04725367
],
[
0.95497925,
0.11785781,
0.20921261
],
[
0.69056013,
-0.37478125,
-0.69997777
],
[
0.92675039,
0.46876811,
1.2133369
],
[
0.66432255,
-0.97650207,
-0.26746676
],
[
0.05810374,
-0.36768849,
-0.0312971
],
[
0.39746436,
-0.94087385,
-0.5597533
],
[
0.62459926,
-0.61883234,
0.18684643
],
[
-0.07304502,
-0.22957521,
0.00513185
],
[
-0.13421006,
-1.03762395,
0.27479629
],
[
0.74728592,
-0.80354585,
-1.21575466
],
[
0.33985033,
-1.23857919,
-0.32314786
],
[
0.29308469,
-1.18017911,
-1.00978354
],
[
0.09590253,
-1.49369047,
0.09154257
],
[
0.91375257,
-0.66330243,
-0.52560506
],
[
-0.39378631,
0.32050847,
-0.08236298
],
[
2.06386916,
-0.95755816,
-1.70577201
],
[
0.79378252,
-1.45338851,
-1.25663372
],
[
0.73227248,
-0.2264427,
0.34659372
],
[
1.19428446,
-0.00745499,
-1.12502627
],
[
1.19168405,
-0.11984829,
0.24633451
],
[
-0.2360412,
0.44024575,
-0.17002456
],
[
0.08466603,
1.15426693,
0.01769152
],
[
-0.35002549,
-0.07396664,
-0.40831947
],
[
-0.36656822,
0.77873158,
-1.16138385
],
[
0.41717597,
0.94074978,
2.14620368
],
[
-0.41130827,
0.90110027,
-0.22428278
],
[
-0.80591328,
1.25494679,
-0.89562488
],
[
-0.10153242,
0.16856933,
1.39975103
],
[
-0.48449868,
0.3113547,
0.02397472
],
[
-0.85490101,
0.48189056,
0.26542722
],
[
-0.98601849,
0.0491103,
1.73073345
],
[
-1.2639023,
1.47224959,
0.72496912
],
[
0.83323647,
0.91583585,
-0.03616833
],
[
-0.81853581,
1.09440015,
-0.10551198
],
[
-1.7827998,
0.31366012,
0.84764954
],
[
0.20236821,
1.35212574,
-1.90341862
],
[
-0.49961291,
0.32306234,
0.75706246
],
[
-0.49615694,
0.60164455,
0.1916254
],
[
-1.38164406,
1.90570463,
-1.52536269
],
[
-1.47213294,
1.51114995,
1.73830085
],
[
0.35793821,
1.37390045,
-0.02881711
],
[
-1.4935269,
0.66966499,
0.64508022
],
[
0.58691292,
0.31833212,
0.82783401
],
[
-0.53357903,
0.22390257,
0.41825008
],
[
-1.46130248,
-0.78781832,
0.58426526
],
[
-0.69560809,
-0.18330485,
-0.3456674
],
[
-0.27745868,
-0.20649745,
1.29351033
]
] |
[
[
0.046963199327193686,
0.0019639033294774192,
-0.0020290147526786334
],
[
0,
0.046338780029712937,
-0.0032657885104997787
],
[
0,
0,
0.048131129239356335
]
] | true
| null | null | null | null | null | 2.843612
| 1.399128
| null |
CO_9399221149276827166987156
|
9399221149276827166987156185427160142455700041272018754380534026797741108772844204584132810927668647499205265859305677844284918660161194697684135034135286
|
102647244154773760908746323854637895380212938058854125037354197432550255566064870910885082292610343167928124518483764339753030890658287651844108891342149
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.331909436411,
0.090730611721,
0.125355855065
],
[
9.422536096801,
0.015394247109,
3.173964889665
],
[
0.006756836515,
0.010121079590999999,
6.257104666399
],
[
9.358917882229,
3.2568519009559997,
9.40145287685
],
[
0.08152619386699998,
3.2441509383319995,
3.1441970085149995
],
[
0.09077786232599999,
3.1328001625889996,
6.3261661506669995
],
[
9.437372786770998,
6.423767000354999,
9.342191168059
],
[
9.332240190645999,
6.300981578201999,
3.1061413712479995
],
[
9.37763857193,
6.3245218296129995,
6.294092439992999
],
[
3.070268711932,
9.415089401452999,
9.368594806132998
],
[
3.102389673211,
0.06353316348299999,
3.14065321314
],
[
3.150774292731,
0.039794459531,
6.279293550507
],
[
3.132195354845,
3.2043470286799995,
0.035182800483
],
[
3.1008304032459995,
3.1843222222809997,
3.1413903225779998
],
[
3.1848608791779998,
3.155036297302,
6.322660155775999
],
[
3.157455528278,
6.357842956259,
0.0019372748049999997
],
[
3.0604594863339996,
6.333291541901,
3.2572488060379996
],
[
3.092315844225,
6.394405474408,
6.326128350183
],
[
6.255876150669,
0.041656133367999996,
0.10765577843199998
],
[
6.2927032722059995,
0.09837575961,
3.1643257662449997
],
[
6.257218067850999,
0.051824463564,
6.308286521734999
],
[
6.343100767498999,
3.114504728333,
0.061954993276
],
[
6.162915310391999,
3.237942208835,
3.2732100604069996
],
[
6.307851816168999,
3.2312137226829996,
6.403893395892
],
[
6.259467196648999,
6.322745206865,
9.441842694003999
],
[
6.181598199608999,
6.2961809167339995,
3.23609943524
],
[
6.204335190735,
6.341475346686999,
6.274880344
],
[
1.6173220583029997,
1.533338832976,
1.579238070673
],
[
1.62060125029,
1.494933541232,
4.739386883436
],
[
1.6161029926939998,
1.5702510056019998,
7.917850030696999
],
[
1.600491392802,
4.682308152596,
1.597788658196
],
[
1.5374118351269999,
4.663861516404,
4.6207311641599995
],
[
1.6507565864009999,
4.681533242674,
7.868265245809999
],
[
1.6272824858369999,
7.764928172675,
1.605736209957
],
[
1.5543559020799997,
7.852190589988999,
4.634566141304
],
[
1.6012946530869998,
7.872007493726,
7.836966445058
],
[
4.782025829388,
1.524824273955,
1.5300785412309998
],
[
4.790710490587,
1.576601486914,
4.616884964913
],
[
4.817425982653999,
1.458522225019,
7.825182144170999
],
[
4.665912192661,
4.64690799933,
1.5736057985569998
],
[
4.710469513176,
4.658078042352,
4.776053352916
],
[
4.865489298059999,
4.688403480640999,
7.851472380793
],
[
4.712728092094999,
7.747039093622,
1.7401263806979999
],
[
4.734302718338,
7.877970520076999,
4.716309687953999
],
[
4.761944322262999,
7.827280071033,
7.887845896522
],
[
7.981373744058999,
1.5029755942029999,
1.7065217504219998
],
[
8.015479230748,
1.5051869225169998,
4.640415766203
],
[
7.869900116743,
1.4885736097989999,
7.883442140135999
],
[
7.953647089044999,
4.692523733397,
1.500159458145
],
[
7.823263769607999,
4.6948390130419995,
4.671242060905
],
[
7.94518923075,
4.724455692256,
7.810865210856
],
[
7.940265717708999,
7.897069214618,
1.5208646732559998
],
[
7.895027988482,
7.8702970218249995,
4.711187722371999
],
[
7.8813820137579995,
7.898042577080999,
7.7495150253239995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_16_of_40_of_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_2595042590169228275075977
|
2595042590169228275075977072212896063063399043521975807923505567469360775210375501048404437729095342438573106002760646424047187286308239734802137624330226
| 2025-04-16T20:14:53
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -558.935962
|
[
[
1.04713438,
1.84307954,
1.62339401
],
[
-2.50221214,
-3.86375204,
-1.3368008
],
[
1.81130859,
-0.31780063,
-4.32722766
],
[
1.10634557,
-3.14044197,
-1.04251907
],
[
0.68110945,
2.27729923,
2.35975772
],
[
1.48995923,
-3.14471873,
1.31728289
],
[
2.97602276,
-0.27285832,
1.7020155
],
[
-2.29977618,
-2.61439361,
-3.32674145
],
[
0.75096405,
4.77898965,
0.97175907
],
[
1.57580951,
-1.36334432,
0.9381043
],
[
-0.48129322,
-1.03631549,
2.56335853
],
[
-1.53444462,
0.19985334,
-1.60198307
],
[
1.86207679,
0.69246311,
1.03161288
],
[
-0.64924139,
-0.683018,
-2.09462402
],
[
0.51082939,
-2.69881191,
-3.9549538
],
[
-1.52230832,
-0.59689754,
0.85229526
],
[
1.14948761,
-2.04840746,
-0.32294778
],
[
-0.89294983,
-1.71458988,
0.81377895
],
[
-1.34679495,
0.08690696,
-1.01007748
],
[
1.97565029,
0.71462023,
4.54496487
],
[
0.02059229,
-0.09986913,
-1.21779393
],
[
-1.61180569,
0.8894642,
-0.89067952
],
[
-2.60053685,
-1.56970847,
-1.68831198
],
[
0.07899314,
-0.61410793,
0.09247633
],
[
-0.37486957,
-1.8357951,
0.55406677
],
[
1.60973857,
-1.50728382,
-4.04221539
],
[
-1.18685466,
-2.40516331,
1.21483114
],
[
2.02229958,
2.43235979,
-3.43587471
],
[
3.39746761,
2.59677193,
0.79497109
],
[
-1.01331589,
1.06920445,
0.97126671
],
[
1.60749095,
-1.71022897,
0.31387999
],
[
2.68594243,
-1.64253523,
-0.36992371
],
[
-1.95274493,
2.64497334,
3.54345296
],
[
0.67146274,
-0.64739808,
-2.78817198
],
[
2.61579792,
0.918844,
3.14029892
],
[
-1.78930095,
0.20364656,
1.50021636
],
[
0.24177715,
1.05583757,
-3.06705002
],
[
-2.04717085,
-0.51247472,
2.02883138
],
[
1.17333335,
-3.07838937,
2.87829628
],
[
-0.61370863,
2.32119378,
-0.48122536
],
[
-0.55507181,
0.59347715,
-1.27980281
],
[
1.07559829,
2.69695698,
0.75217853
],
[
-5.41675051,
-3.09673479,
-1.36118847
],
[
-2.47923226,
3.07745727,
2.16602146
],
[
4.27925388,
0.99356019,
-0.22298162
],
[
4.98221913,
0.73992828,
1.60833402
],
[
-0.57209531,
-0.46520842,
-0.8007326
],
[
-1.8403082,
2.58428531,
2.36121202
],
[
-2.23194502,
1.61303876,
-0.2806783
],
[
-3.71931415,
0.26988794,
-0.09839646
],
[
-1.28309213,
-0.9725708,
-0.7080806
],
[
1.98587176,
1.75912132,
-1.36477623
],
[
-1.89505829,
2.03443146,
1.29954342
],
[
-0.97234005,
2.56516569,
-0.82244254
]
] |
[
[
0.10882853846221846,
0.0037365793023560264,
0.003017245375597981
],
[
0,
0.1208848871501396,
-0.006138761402652969
],
[
0,
0,
0.1100292113312555
]
] | true
| null | null | null | null | null | 6.386218
| 3.211173
| null |
CO_2965537290372435190904103
|
2965537290372435190904103983683353336004728349298580018724085046893239298296954064626038440027211052457304338250205725976526368588758025916771017082943917
|
4174323265522659574817440249210811720599770406458262206209467866476188680918228495621041373335124979064234289625436470726110599645032212813819877474053000
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.231936606351999,
9.051505446098998,
9.449865846733
],
[
9.375105939502,
0.190155334762,
3.3335112825079998
],
[
9.356810505245999,
9.233854980914998,
6.6409969317819995
],
[
9.368528655286,
3.4029696718579996,
0.020497312448999997
],
[
9.243843758812,
2.752754096453,
2.7101246006219997
],
[
9.419625459533,
3.2522024414239996,
6.266649288608999
],
[
9.296046227216,
6.278046134535,
9.303020416514
],
[
0.18324729631099998,
6.512824940659,
3.334134990494
],
[
0.048063315406,
6.019339622039,
6.306613850318
],
[
2.9005067382879997,
0.146561926589,
9.356508101373999
],
[
3.2246742389509997,
0.161625419463,
3.036030923549
],
[
3.390523862501,
0.083321716857,
6.2716956532229995
],
[
2.719707023316,
3.075485178724,
0.039690508199999995
],
[
3.116262450839,
3.2715657393529995,
3.4489823110069997
],
[
3.1163569520489998,
3.3821227049319997,
6.425553073223999
],
[
3.2369782964929996,
6.32364296836,
9.447049710675
],
[
3.1583721900149997,
6.640911880693,
3.100187795018
],
[
3.283435091329,
6.546571322749999,
6.100034205258
],
[
6.207208027518999,
9.422120291476999,
9.269094482124
],
[
6.314504701353,
0.07942826700499998,
2.8133955229099996
],
[
6.327404116517999,
9.412008662007,
6.440758317912999
],
[
6.271714553464999,
3.1516153535,
0.012162305726999998
],
[
6.69701724907,
3.367805771617,
3.350880604906
],
[
6.388886603744,
3.2786816804659997,
6.342127405036
],
[
6.261612374115999,
6.3150622584919995,
9.414550744556
],
[
6.250895936901999,
6.205771609127,
3.5249329334839996
],
[
6.43146884897,
6.447363952491999,
6.264995517434
],
[
1.3780260943409999,
1.3125462059319999,
1.7377638504479997
],
[
1.273394354629,
1.364531321553,
4.822226644122
],
[
1.595492278793,
1.4408504987489998,
7.726976486739
],
[
1.5042702607799998,
5.037094045299,
1.5604890306089998
],
[
1.563815473201,
4.902231368508,
4.685162089137999
],
[
1.676196312133,
4.6158643518449995,
7.695989539979999
],
[
1.4997342027,
7.94859127431,
1.707835317241
],
[
1.508078659543,
7.994074706683,
4.603607544908
],
[
1.6716035533269997,
7.726560681414999,
7.740716962672999
],
[
4.543192921355,
1.6257704664769999,
1.749992307022
],
[
5.130480141021,
1.722360153218,
4.500005868385
],
[
4.638402890429999,
1.8548130491539998,
7.554927583812999
],
[
4.755433188894,
4.4578677788459995,
1.739606624043
],
[
4.792969069506,
4.7049128420279995,
4.8965801961499995
],
[
4.662358947165,
4.607699447300999,
7.938593046292
],
[
5.113384872131999,
8.047571841664,
1.5541479994179999
],
[
5.0011363348939994,
7.8682746959309995,
4.5405752378379995
],
[
4.418508024881,
7.837996508247,
7.916347461458
],
[
7.425649928533,
1.4622928232979997,
1.1770220206709998
],
[
7.905659374606999,
1.5596101693559998,
4.946004328979999
],
[
8.049688668767999,
1.3657976377669998,
7.765230576546999
],
[
8.082612890332,
4.7052152459,
1.63950149229
],
[
8.312874538618,
4.684292678006,
4.695491071390999
],
[
7.881457614726,
4.7151095225869994,
7.922839694585
],
[
7.701073705078,
7.490610060287,
1.825631075506
],
[
8.050425778206,
7.753720329169,
4.734661822936
],
[
7.821921852426,
7.616646324064,
7.92647799117
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_39_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_9938131609102711305038362
|
993813160910271130503836260319149617497644674952837488728701310642109488745495153181674839729987969139599138282408501984967225219867904401361827107977133
| 2025-04-16T17:08:59
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -557.67288
|
[
[
1.87199904,
-3.30942066,
-6.10864126
],
[
4.92672543,
0.51051376,
8.22504996
],
[
0.23280393,
-1.91389197,
1.54785398
],
[
1.74543085,
0.30230752,
0.87001831
],
[
3.85233504,
-2.43561815,
1.34238368
],
[
3.06357204,
-1.07995982,
2.98344581
],
[
-1.56201372,
2.04090693,
2.40120991
],
[
3.20397677,
-0.16281681,
-0.80492886
],
[
-1.01378763,
0.68715456,
0.33013821
],
[
1.21400492,
1.74300609,
-0.70110258
],
[
3.55264485,
-2.00053317,
1.89328682
],
[
1.30283005,
-5.36454976,
3.41834218
],
[
-0.88684916,
-0.8395131,
-2.63551706
],
[
1.4203582,
-1.20936918,
0.67832823
],
[
0.2945752,
1.70585735,
2.8774593
],
[
-0.04270959,
1.02067875,
3.18516173
],
[
-2.6094231,
1.34043002,
1.49985931
],
[
1.49794996,
4.0176736,
-0.13877382
],
[
1.07870302,
-2.52859753,
1.2012542
],
[
1.28018996,
-0.57090984,
0.39209898
],
[
-3.63513384,
-4.4809988,
0.76714842
],
[
2.32433466,
-0.54176777,
-2.61674152
],
[
0.70871096,
1.82792002,
2.28201972
],
[
-0.8090028,
2.73900485,
1.35027856
],
[
3.85745293,
-1.50120237,
1.02191784
],
[
0.39355154,
0.9233894,
0.91793518
],
[
1.53148665,
1.4847708,
1.2300419
],
[
-1.00979121,
1.83079092,
-0.64187221
],
[
-1.53391868,
3.44388188,
-5.65263173
],
[
-1.19342923,
0.68687819,
-0.99023176
],
[
-1.8125574,
1.51013077,
2.04132579
],
[
-2.97728593,
-0.19495851,
-4.06577552
],
[
-1.41127476,
-3.04464224,
0.66921066
],
[
1.99847553,
0.01285605,
-0.04709921
],
[
-2.41044071,
-1.69232966,
0.49898396
],
[
-1.69589384,
1.58385765,
-3.98778421
],
[
-1.02987159,
-1.49502524,
2.15096816
],
[
-0.23907322,
-2.18181187,
-2.14053295
],
[
1.18109065,
-0.38961601,
0.29966678
],
[
-1.33987105,
1.0056941,
-2.03936114
],
[
-0.91844099,
1.01953087,
-2.42478835
],
[
-2.19386117,
-0.68358931,
-0.57160475
],
[
-0.98300946,
-0.49467601,
1.04219708
],
[
2.3363908,
-0.64886872,
-0.84417911
],
[
-3.34643338,
0.03187122,
-2.17119605
],
[
-3.64426175,
3.77815681,
-2.70948376
],
[
2.25972353,
0.70244955,
1.18134833
],
[
0.39429795,
3.28743622,
0.09117106
],
[
-2.59269249,
2.15514585,
-1.34751894
],
[
-0.50088673,
1.92549705,
-0.76680078
],
[
-0.16063904,
0.55678056,
-1.40883658
],
[
-4.52051952,
-5.27001242,
-2.87560667
],
[
-2.84000566,
1.85719779,
-0.20301473
],
[
1.38946317,
-1.69709023,
-0.49608048
]
] |
[
[
0.1118362218458356,
0.0005522986595311578,
0.008039719112595855
],
[
0,
0.13794253213459448,
-0.006257187796807477
],
[
0,
0,
0.12703203714105776
]
] | true
| null | null | null | null | null | 9.601286
| 3.447672
| null |
CO_2410805229715762443105829
|
2410805229715762443105829177676137473047549798614838657382314603195975777217291542559777985350429753916445913202586645571433160869857677774147952036360615
|
3685987880383068600639215805502468082309362250702333129114392023683892892639122757650556892902116352692213324530197473352660341158830915030117742345037502
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.373130864213,
0.298019015856,
0.348378710665
],
[
9.165379404148998,
9.360978008606999,
2.882296355121
],
[
0.036146712824999996,
0.00047250605,
6.403959546738999
],
[
9.298106353594,
3.1264118807929995,
9.268121119660998
],
[
9.141045342574,
3.371255065782,
3.089546958772
],
[
9.086376392588999,
3.211963826206,
6.058075668018
],
[
0.13249069642,
6.098474935293,
9.231832655021
],
[
9.187076881964998,
6.2501399272219995,
3.170298242717
],
[
0.24114818767799998,
6.24029290114,
6.28896102429
],
[
2.979197895855,
9.245932235553,
0.179164844039
],
[
2.630356129261,
0.256778687812,
2.9307471254879998
],
[
3.1711109531229997,
0.353358924432,
6.158643855699999
],
[
3.2481105390309994,
3.2502840668609996,
0.12377768485799999
],
[
2.918962824601,
3.2891713147759996,
3.132696211258
],
[
3.112066597115,
3.076817645785,
6.1833842724779995
],
[
3.376991289229,
6.146963506144,
9.152338237169
],
[
3.413052950965,
6.151972070273999,
2.9545897807709998
],
[
3.2580142658389994,
5.982021094209999,
6.322045897911
],
[
6.125445580626999,
0.302006966918,
9.375266591558999
],
[
5.942718040971,
9.439612465447999,
3.1557167060139997
],
[
6.681103245306,
0.231263361112,
6.173357694097
],
[
6.196793994177,
3.2139861521,
0.222607050276
],
[
6.153002133463,
2.9516791435029996,
3.034641755762
],
[
6.347400572553999,
2.837124776741,
6.232014595144
],
[
6.146103545132999,
6.573286814816999,
9.374765735146
],
[
6.313918793851,
6.280238562607,
3.0614233986759998
],
[
6.294309792776,
6.280115711033999,
6.167007212784999
],
[
1.477932773553,
1.763364228237,
1.6574283718269998
],
[
1.4283007380609998,
1.409031941342,
5.177579544084999
],
[
1.7052837845709998,
1.504412012595,
8.149377995197
],
[
1.7238910728199999,
4.652710373624,
1.356517618945
],
[
1.7896166643749998,
4.724758096128,
4.93740471887
],
[
1.7857326646439997,
4.744631700591,
7.810269853233
],
[
1.3905475046659999,
7.591480651840999,
1.6349370838469999
],
[
1.9249518472159997,
7.963494115126999,
4.584669502424
],
[
1.8064945804809998,
7.726532331052,
8.209972171049
],
[
4.628281810839,
1.663863904228,
1.46543026347
],
[
4.629642628262999,
1.7231161628979998,
4.729606008200999
],
[
4.5774496099799995,
1.7032614586769999,
7.863984340997
],
[
4.908260545706,
4.673925895269,
1.7606236931469998
],
[
4.924155649227999,
4.600271652195,
4.924382452132
],
[
5.095013836908,
4.677630342701,
7.890340728465999
],
[
4.745397160392,
7.923746906201,
1.5297761373589998
],
[
4.419462487102,
7.931382603968999,
4.819892464235
],
[
5.077389361242999,
8.078974593746999,
7.872073644573
],
[
7.903835501253999,
1.511216099715,
1.7244108294749998
],
[
7.710183621721999,
1.46023269692,
4.464955369596
],
[
7.910308834138999,
1.4103455081610001,
7.962114397460999
],
[
8.01578163462,
4.622734589812,
1.52666704755
],
[
7.7894039860649995,
4.640198413419999,
4.737638611051
],
[
7.913606926368,
4.684321028368999,
7.930295840053999
],
[
7.9371377276579995,
8.103025151692,
1.6139389149849999
],
[
8.237283020739,
7.668867692709999,
4.858826962755
],
[
7.903561447744999,
7.9999526819449995,
8.009563455002
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_8_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_9946014928153445817846090
|
9946014928153445817846090987466959741689944114101665750003200206173275652354244048486430822311072075962324564328093743810420683064317245642294826791869134
| 2025-04-16T18:07:46
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -62.601813
|
[
[
0,
0,
0.00455246
],
[
0,
0,
0.01046803
],
[
0,
0,
-0.01738507
],
[
0,
0,
0.01738507
],
[
0,
0,
-0.01046803
],
[
0,
0,
-0.00455246
]
] |
[
[
-0.012653080650919456,
0,
0
],
[
0,
-0.014152865361796198,
-0.002121326672650447
],
[
0,
0,
-0.0007564771475661768
]
] | true
| null | null | null | null | null | 0.017385
| 0.010802
| null |
CO_5928552906577465238713738
|
5928552906577465238713738867253911558727294100819479750533103912090433666853868194559444678640494534369055952118924195567134844993792194040584151946129495
|
10412168484052134175426339820908370706220722645627097518412153002841200229390739610771372990809127649840200823715296458702784433946223048192574712643329160
|
[
[
2.744342,
0,
0
],
[
-0.914658,
2.587434,
0
],
[
0,
0,
26.888503
]
] |
[
[
0.914842,
1.293717,
24.66294160669
],
[
0,
0,
26.797512305848
],
[
0.914842,
1.293717,
20.164441277784
],
[
0,
0,
22.409012842714997
],
[
0.914842,
1.293717,
15.775941814651
],
[
0,
0,
17.910539402312
]
] |
[
true,
true,
true
] |
Mo6
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_surface_mp_Mo_mp-129__1_1_0_"
] | 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_2622906116798713555576323
|
2622906116798713555576323609210227890377340582354325016876521782561912576219057045408823719379460479883393058083131583116014459476065973814067215131576650
| 2025-04-16T21:52:07
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -523.246483
|
[
[
-0.06386107,
2.38440733,
-0.43899228
],
[
0.9501076,
-1.38108728,
-0.16297219
],
[
2.09528562,
1.1929903,
2.19950512
],
[
0.34110079,
-0.89284474,
1.99131556
],
[
2.27549822,
-1.53045017,
-0.10034636
],
[
-0.10614874,
1.43978105,
2.12128889
],
[
1.87718624,
2.4195472,
-2.45708103
],
[
-3.69205683,
-2.2322932,
0.49995853
],
[
-3.60190324,
-1.78242742,
0.72350955
],
[
-4.2711673,
1.02449667,
6.59628424
],
[
1.05359739,
-2.54578987,
1.08289199
],
[
3.33102162,
3.00240431,
0.83541329
],
[
1.66375283,
-0.66487446,
1.16154508
],
[
0.94710871,
1.39690401,
0.16988319
],
[
0.27516039,
-1.00463297,
0.40402324
],
[
-3.00258532,
0.62789332,
-1.86196471
],
[
-0.48352635,
-0.29946531,
-2.41459068
],
[
-2.38819951,
-0.51281405,
0.97614042
],
[
-7.24633516,
-3.05135787,
-0.72779197
],
[
-2.28867057,
-0.73526288,
2.83789491
],
[
1.15479076,
-0.95198366,
-2.53920042
],
[
-2.15443229,
-2.04670123,
-4.18849205
],
[
0.37686689,
-0.95109883,
4.64101736
],
[
-0.29096134,
-1.51776425,
4.86759419
],
[
-1.88402053,
-1.10659375,
-8.06942644
],
[
4.82811171,
2.73587595,
-3.04172839
],
[
-1.82738701,
1.05564025,
-0.9271836
],
[
-0.32124186,
-1.79205495,
-1.7752041
],
[
-2.60119599,
-2.53536669,
-1.71290972
],
[
-0.14810791,
0.93407569,
0.96089341
],
[
-2.28839522,
2.20871138,
-1.91468241
],
[
1.1757979,
2.60924572,
0.43526078
],
[
1.34835316,
-0.21630766,
-1.5435568
],
[
-0.64597203,
-2.38703651,
0.75223911
],
[
-0.29125339,
-1.20797086,
0.37690855
],
[
4.73374564,
-4.27911234,
-3.33900607
],
[
-0.53351276,
3.88051071,
0.20602474
],
[
-0.93744747,
1.63349006,
-0.45091795
],
[
0.45016119,
2.09223151,
1.26102845
],
[
-2.77291573,
1.4623619,
1.80254282
],
[
-1.1304029,
0.14644676,
-1.84427857
],
[
0.89252123,
-0.66450585,
0.21844394
],
[
3.41153352,
2.49478951,
4.03251557
],
[
1.18450116,
0.11341244,
3.29077501
],
[
0.53188081,
-2.58828439,
-1.77946356
],
[
1.87291641,
7.21202079,
1.86570854
],
[
7.29522843,
2.8114957,
-0.11508682
],
[
0.36765062,
4.78583671,
-2.16095892
],
[
6.11292,
-1.68636191,
-1.87500702
],
[
-2.34319554,
-4.97857801,
-1.88485216
],
[
-0.01769359,
-0.61714957,
0.98353299
],
[
-1.42494549,
-0.01381645,
0.45869659
],
[
-2.41372048,
-6.38532433,
0.2428151
],
[
0.62445678,
2.89474222,
-0.66995693
]
] |
[
[
0.2171349497200203,
0.0065667604079421606,
0.018263947694723472
],
[
0,
0.2233813646720765,
0.027599422826380067
],
[
0,
0,
0.24860703547222804
]
] | true
| null | null | null | null | null | 8.360008
| 3.77885
| null |
CO_1255489130170405885253822
|
12554891301704058852538221305882562527852734479764204755776159377274683768328299251472700967728614781971069807605843495515823627645772033652867543607403461
|
5460103025350025143040102058451249355677278911560128195382523327126682849325461967200862152622295773595971957506293908161233624073458311224586543309183944
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.8434894500969999,
1.7478282293129999,
5.119914905742999
],
[
5.182994463418,
4.3661638046619995,
7.40218527809
],
[
4.628792117373,
7.10252194118,
1.1734876754169998
],
[
6.715218182116,
0.115159174506,
1.4812403159029999
],
[
1.5301635923199999,
8.862890481059999,
7.401467068893999
],
[
8.704421402010999,
6.4885664800519995,
8.367524588361
],
[
2.1663079375559997,
7.964212324322999,
0.8427428905379999
],
[
0.513453424293,
3.11598839733,
3.0531072921959996
],
[
6.666843012717,
9.339951489381999,
5.392919451311999
],
[
8.180544494254999,
7.3484991406889995,
5.723021627963
],
[
4.25056992459,
8.454116047084,
5.958839947397
],
[
1.8900714506049998,
0.9197897270509999,
9.123269664973
],
[
5.826405951702999,
6.474807103876,
5.238570625019
],
[
2.742198311296,
1.3098434713259999,
2.8817765984659998
],
[
1.5066989418769998,
5.916163200960999,
9.261137480242
],
[
3.5299603978559997,
6.512116181584,
4.59861788102
],
[
4.172634776703,
7.868605450165999,
8.56833020949
],
[
1.7881518956199998,
4.1593668068189995,
7.403753998176
],
[
0.998490334739,
0.5953009222739999,
2.0170149259979997
],
[
1.7492551975839998,
7.048297146882,
2.809133518339
],
[
3.070268711932,
5.260183051745999,
1.813610521594
],
[
5.612625314441,
1.9364998950779997,
4.787705352109
],
[
7.012698541075,
2.9817588786459996,
1.9124493371329998
],
[
2.351974464843,
4.330092692805,
3.7403295414369997
],
[
7.950632500446,
7.766997749173999,
3.5841851921539996
],
[
4.400269291351,
2.565103043756,
2.405452699582
],
[
5.930395083186999,
2.15415508195,
9.283770520036999
],
[
3.531009361287,
3.5846009974779998,
0.042960250065999996
],
[
7.710108020753999,
4.0156777170139994,
4.6429200482679995
],
[
4.294172782883999,
0.40594884779699997,
0.709108729477
],
[
8.075582000308,
4.077453157991,
9.112269724129
],
[
0.811453539907,
8.354464521139,
4.633536078114999
],
[
4.742552673971,
8.771101455786999,
3.367134813026
],
[
6.794986653477,
9.24949493117,
8.401148118879
],
[
8.508142388841,
4.527477370132,
6.699767234280999
],
[
9.37055098118,
5.794294440545,
4.4627345911609995
],
[
4.456705413962999,
0.7110932548869999,
7.527711235332999
],
[
7.416190357412,
6.850676216529999,
0.979864146248
],
[
4.870318309891,
4.101333613757999,
4.275074088343
],
[
6.4364963133419995,
6.428000654562999,
7.693286805373999
],
[
5.733189958159,
4.747003680962,
0.741891199226
],
[
5.950599441885,
5.931207793593,
2.9233476807449996
],
[
6.619403405297,
2.170324238981,
6.727852993893
],
[
2.75773431022,
0.44117889888499995,
4.973721533873
],
[
3.4032153750039997,
3.094735075201,
6.239007684683999
],
[
0.31235484941299996,
1.9577248668439997,
7.519149425707
],
[
0.649563517056,
3.344369471537,
0.6384407246389999
],
[
8.293397839236999,
0.629538710657,
3.8540806479139995
],
[
0.759071519204,
6.636990080477999,
6.650872308227
],
[
8.682591622500999,
0.339864151644,
6.763120845464999
],
[
3.318183186246,
6.108407012463999,
7.016724292620999
],
[
9.2790738099,
8.641218992763,
0.03827299005
],
[
8.573943581363999,
1.800597704977,
0.30299922962299997
],
[
8.612207121292998,
5.0084696287899995,
2.145631072808
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_9_of_40_of_AIMD_NVT_simulation_at_6000_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_9167320758428234217593297
|
9167320758428234217593297646725281534020913821538445770890014709711341318968945246744656075166602695833691136472576281403904641347271755201656495506539007
| 2025-04-16T21:37:22
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -561.06699
|
[
[
-3.15364493,
1.66239032,
0.19918631
],
[
-1.37720201,
1.21078712,
-0.23596342
],
[
-0.16182678,
-1.58014048,
-2.45868824
],
[
-1.82296435,
2.24236249,
-0.06990273
],
[
-0.41301167,
0.01673385,
1.41342407
],
[
-0.53743956,
1.52286108,
-5.2180745
],
[
-1.85292629,
-3.36466869,
1.44645343
],
[
-0.89432207,
-2.40035107,
-1.04278111
],
[
2.19365907,
-1.54693115,
-1.6897436
],
[
-0.25282085,
-1.08957695,
0.10960969
],
[
-4.53102643,
4.82426707,
-1.28144262
],
[
-2.20328138,
0.57873944,
-2.29657051
],
[
1.2132343,
-0.21583796,
0.44615106
],
[
0.1236749,
0.44455519,
-0.86704489
],
[
-2.28434264,
0.82481974,
-0.02500666
],
[
-0.79395688,
-1.73654251,
-3.64946942
],
[
1.35142797,
-1.80341535,
1.44278009
],
[
-1.37719731,
-1.18793749,
0.17024118
],
[
-0.59523228,
0.54461849,
-0.28089687
],
[
-3.19871705,
3.41685348,
-2.5512424
],
[
3.52584054,
1.01918711,
-0.71877647
],
[
-1.49144653,
2.26013846,
2.48989241
],
[
-2.37091694,
-2.38119906,
-1.36423306
],
[
-1.7499895,
-2.95241652,
-3.79719914
],
[
-2.21486431,
1.5905176,
-2.04738655
],
[
-0.05652463,
-0.05397812,
1.7787775
],
[
-3.34669541,
1.23250247,
-0.92814975
],
[
2.35241645,
-0.63394625,
1.4141527
],
[
-1.26416108,
-1.7478769,
2.33302116
],
[
3.63262685,
-0.737889,
1.50493037
],
[
-0.68130924,
-1.61045002,
-0.08802796
],
[
-1.28566053,
-0.55162478,
2.32720287
],
[
0.54253796,
0.22782297,
-0.74022073
],
[
-3.61532353,
0.59754816,
-0.12641941
],
[
2.20085069,
3.85723377,
-1.01547057
],
[
4.24206734,
2.49309542,
0.03489271
],
[
2.24977675,
-0.05314445,
-0.58375092
],
[
3.10361961,
1.74942279,
-1.17857324
],
[
-2.62909064,
2.00284754,
1.29179557
],
[
0.25468518,
-1.56404631,
2.68753588
],
[
2.25070814,
-1.44187377,
0.96360272
],
[
-0.74056563,
1.16289087,
1.12371229
],
[
5.53671417,
1.9903375,
-1.13787246
],
[
-0.21469056,
-0.77909197,
3.34777395
],
[
2.24517421,
-0.92703689,
2.125415
],
[
0.63408235,
-2.0129988,
0.50731242
],
[
0.39187684,
-0.33939671,
-2.41157528
],
[
-1.06092689,
-0.75158349,
2.11994549
],
[
4.14014346,
-2.14560347,
-1.0421341
],
[
1.18901482,
-0.38109545,
-0.99065052
],
[
1.77074007,
0.44988808,
6.55937547
],
[
1.25375351,
1.08346674,
-0.77517981
],
[
5.21159187,
-1.59070642,
1.4463099
],
[
-3.43813916,
-1.42452772,
1.32895268
]
] |
[
[
0.11220457698991784,
-0.00032055766719623827,
0.00898066406237751
],
[
0,
0.12013384635702207,
-0.004626992994254533
],
[
0,
0,
0.11356276058325566
]
] | true
| null | null | null | null | null | 6.809062
| 3.225644
| null |
CO_1370117661595536140547399
|
1370117661595536140547399101445603905327034063381192186126709926593233451037026438109081103486113442641984918995303230188195372986944595043622289832712865
|
5309524964155855678521320463396497937780799437247586639034572941985472829033303521256066064173678324793138587370436359397368075048385827004634654665249713
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.35883999461199995,
9.387608449584999,
0.09667473782999998
],
[
0.253584546914,
9.421373731917999,
3.298725387107
],
[
0.138264720351,
0.187131296042,
6.397382262522999
],
[
0.074703206505,
3.047824674557,
0.06173764049299999
],
[
9.436267122614,
3.266009068205,
3.0563581338199994
],
[
0.189304823872,
3.1614056788559997,
6.596590813202999
],
[
0.067265961278,
6.605625128879,
0.042383792685
],
[
9.368736557947999,
6.547658086664999,
3.2075695199409995
],
[
9.198596579463999,
6.388508598903999,
6.353864455318
],
[
3.2315633771599996,
0.188775617096,
0.023370149232999998
],
[
3.465321570216,
9.062514837063999,
3.3190336971359997
],
[
3.12780104858,
9.291141614416999,
6.543934738990999
],
[
3.1115090399759997,
3.174938252128,
9.362593979298
],
[
3.1914665137569997,
3.170260442233,
3.0809095481779996
],
[
3.377133041044,
3.0646647901789996,
6.290170639778
],
[
3.1199668982709996,
6.378585971853999,
0.11160592900999998
],
[
2.9757864021739997,
6.300376770458,
3.0341030988649997
],
[
3.215573772428,
6.233148609663999,
6.2690401692219995
],
[
6.409365015951,
9.362650680023998,
0.105633452538
],
[
6.571897647029999,
9.424567872815999,
3.31406293349
],
[
6.0023577546019995,
9.246225189303999,
6.384832501835
],
[
6.502203004655,
2.893126193787,
9.202924734882
],
[
6.432574513127,
3.333766435775,
3.3847781889329998
],
[
6.3717440842499995,
3.2961266038319996,
6.435182746522999
],
[
6.560944956790999,
6.176315581969999,
9.441115034687
],
[
6.1831102189689995,
6.291002250426,
2.9313424831109995
],
[
6.385796414177,
6.246444929910999,
6.414959487582999
],
[
1.4464449703809998,
1.692752924125,
1.504657715741
],
[
1.6677384538379998,
1.803725695028,
4.44845545833
],
[
1.536854277988,
1.6371011615559998,
7.815609171598
],
[
1.492920665459,
4.9083833972790005,
1.515695457069
],
[
1.596550692345,
4.725844860043,
4.454579136737999
],
[
1.560867035449,
4.717008996908,
7.971573968582
],
[
1.7487637912919998,
7.9695232923249995,
1.6435650443199998
],
[
1.3338373285449998,
7.527106427589,
4.914110170605
],
[
1.340376812277,
7.58069806378,
7.792617027205
],
[
4.552198886668,
1.541843941876,
1.6763475140689998
],
[
4.423299236228,
1.279130578076,
4.915773391900999
],
[
4.978210341348,
1.362074290093,
7.8665453237879985
],
[
4.684065875101999,
4.761330064398,
1.176606215347
],
[
4.522279803582,
4.8235024104569995,
4.549997008475
],
[
4.760366152055999,
4.625711377927,
7.744100105990999
],
[
4.468187310978,
7.716694755091,
1.5258259867809998
],
[
4.7584761278559995,
7.653152141486999,
4.519284115225
],
[
4.49702908027,
7.804278476518999,
7.799515615534999
],
[
7.811243215695999,
1.764110787796,
1.6031468768029997
],
[
7.841115048176999,
1.6545838854059998,
4.990561649495
],
[
8.042865681406,
1.5635697700549998,
7.775030352023999
],
[
7.6105887965029995,
4.868012480367,
1.63458742937
],
[
7.772176415482,
4.866585512096,
4.691115665368
],
[
7.860553947074,
4.722027011159,
7.4911770675469995
],
[
7.795234710721999,
7.922452239624,
1.6519567517679998
],
[
7.449577634904999,
7.948884228061,
4.756312050146999
],
[
8.104584421656998,
8.190703374329999,
7.788440073722999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_31_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_9165985790544959750503431
|
916598579054495975050343199572241937217007922776521534829170548004249713238569654295051148535889440138819731922680271365508931987889912320777854464988940
| 2025-04-16T15:42:34
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.802602
|
[
[
-0.17047816,
-0.08923464,
-0.06765228
],
[
0.0090697,
0.00656685,
-0.10370579
],
[
-0.04743339,
-0.04860098,
0.01450541
],
[
0.10677203,
0.18246624,
0.01364033
],
[
0.01647157,
0.13690039,
0.1063446
],
[
-0.05202517,
0.03871694,
-0.00598155
],
[
-0.08972641,
0.20097601,
0.08037104
],
[
0.12841952,
-0.01452664,
0.11960594
],
[
-0.23639768,
-0.14293691,
-0.08155335
],
[
0.08711456,
-0.15951619,
0.01477915
],
[
0.00846383,
-0.13497476,
-0.22507908
],
[
-0.17347181,
-0.0421947,
0.17358109
],
[
-0.07354526,
-0.18514287,
-0.08076974
],
[
-0.0839078,
-0.03049789,
0.0418473
],
[
-0.17591213,
0.01852987,
0.12555024
],
[
0.23353571,
0.2292442,
0.20822675
],
[
-0.01378624,
0.13391998,
0.00818801
],
[
0.22714588,
0.01363379,
-0.01099037
],
[
0.16034443,
-0.08676715,
-0.12708825
],
[
-0.11543276,
0.0642972,
0.23622078
],
[
0.17677805,
0.0139564,
-0.08527606
],
[
0.04091859,
-0.03436298,
0.0716022
],
[
-0.01206136,
0.10839725,
-0.28577848
],
[
0.147748,
-0.15889622,
0.21392411
],
[
-0.03552372,
-0.04299994,
-0.08221676
],
[
-0.11604245,
-0.08581332,
-0.13104579
],
[
0.10671972,
-0.13204355,
0.25444857
],
[
0.22985611,
0.24399351,
0.08747147
],
[
0.03727573,
0.16212805,
-0.04274753
],
[
0.11296208,
0.06132883,
0.05950807
],
[
-0.08265214,
-0.0978624,
0.14802738
],
[
0.02763452,
0.02372977,
-0.07033522
],
[
-0.04505699,
-0.25752986,
-0.15699466
],
[
-0.25685216,
-0.18957013,
0.16117209
],
[
0.0249902,
-0.13384129,
-0.05387091
],
[
0.15586761,
0.06756903,
-0.20441926
],
[
0.01076335,
0.20829898,
0.19894233
],
[
0.1412216,
-0.04800961,
-0.22648144
],
[
0.04803616,
-0.19535174,
-0.04028584
],
[
0.05830749,
-0.09436016,
0.24129499
],
[
0.14446307,
-0.26112221,
-0.10188641
],
[
-0.02214106,
0.23996687,
-0.2698166
],
[
-0.10820986,
-0.03615451,
0.01404676
],
[
0.0765465,
0.34738838,
-0.2300701
],
[
-0.14020186,
0.18293367,
0.27159579
],
[
-0.21592796,
0.08339351,
0.07353721
],
[
-0.15790561,
-0.14007665,
-0.07706818
],
[
-0.16123231,
-0.11492469,
0.08310678
],
[
-0.00841933,
-0.02584651,
0.15978152
],
[
0.10244423,
-0.09770777,
-0.19357449
],
[
-0.0975543,
-0.11616283,
-0.1998207
],
[
0.17405861,
-0.01243952,
0.03814447
],
[
-0.00174312,
0.25826115,
0.00019348
],
[
-0.10028783,
0.18287175,
-0.065149
]
] |
[
[
0.002473691070352186,
0.0001971068581953933,
-0.013574857926175528
],
[
0,
0.002406320220847402,
0.0001517373283593479
],
[
0,
0,
0.0024757008362907202
]
] | true
| null | null | null | null | null | 0.423639
| 0.223966
| null |
CO_1145419683626604472554137
|
11454196836266044725541379474865774147314490088761285316121774878951198291153444529598312399230730741481188758034432682674847491621207290189102173990141295
|
2939052661853381187363810936668981983873980959738627597809742857096274691234446916709661600801987322906223173808460394461858942686710489875300667709972897
|
[
[
9.502866,
0,
0.190057
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.006623497602,
9.501421564367998,
0.0035154900249999995
],
[
9.500813380943999,
9.497373343451999,
3.365626690372
],
[
9.501991736328,
0.006671011932,
6.527263278505999
],
[
9.493401145463999,
3.149991015948,
9.687440606865998
],
[
9.499796574282,
3.157887897594,
3.3462965305609997
],
[
0.002309196438,
3.1748980277339993,
6.333136200891
],
[
0.0013684127039999998,
6.32016611928,
9.49882614156
],
[
9.49341064833,
6.335788830983999,
3.341730973835
],
[
0.010396135404,
6.350290204499999,
6.339541322360001
],
[
3.1627153535219996,
0.013465561122,
9.557330049518999
],
[
3.1696334399699997,
0.007098640902,
3.244286898245
],
[
3.1758958286639998,
0.0031074371819999995,
6.3888724937440005
],
[
3.1658417964359997,
3.1794499005479997,
0.06515078246
],
[
3.16958592564,
3.169167799536,
3.221184480714
],
[
3.17234175678,
3.171933133542,
6.388392789188
],
[
3.1516635203639995,
6.32710321146,
9.546313757452
],
[
3.1635040913999997,
6.329621470949999,
3.221157872894
],
[
3.14316795816,
6.335684299457999,
6.396504436588
],
[
6.324157323,
0.009930494969999999,
9.62858870422
],
[
6.340891870026,
9.494902598291999,
3.2814270327009996
],
[
6.323976768545999,
0.005160056238,
6.465850733883
],
[
6.3324343192859995,
3.1731209917919996,
9.623546673299
],
[
6.333964280711999,
3.160216099764,
3.3111844975839997
],
[
6.323843728422,
3.190520739438,
6.449370103441
],
[
6.333859749186,
6.342992003411999,
0.129090709661
],
[
6.3378129414419995,
6.337423323936,
3.2994969225609996
],
[
6.32377720836,
6.346584086759999,
6.44877959535
],
[
1.570035011922,
1.5677733298139997,
1.6099977415569997
],
[
1.582787858094,
1.573750632528,
4.782756103552999
],
[
1.5791292546839997,
1.5854391577079998,
7.942081784895999
],
[
1.5851255631299999,
4.753238544539999,
1.6074772008709999
],
[
1.5741307471679997,
4.74729925329,
4.783105619256
],
[
1.5870546449279999,
4.765620778938,
7.961246024433999
],
[
1.60546169637,
7.9311489807959985,
1.6081785116969998
],
[
1.5800035183559997,
7.926815673899998,
4.786292500199999
],
[
1.5762688920179997,
7.922102252364,
7.965344610902999
],
[
4.750767799379999,
1.570272583572,
1.671075024976
],
[
4.745246634233999,
1.5886416235499998,
4.860791632079
],
[
4.7484776086739995,
1.5973937631359998,
8.015665220469
],
[
4.748373077148,
4.754920551822,
1.6685563854519998
],
[
4.732864399835999,
4.770847355238,
4.851915385479999
],
[
4.75452143145,
4.7357532711,
8.030981179454999
],
[
4.759044795666,
7.919755044462,
1.6775219590489998
],
[
4.742367265835999,
7.898297573033999,
4.8585578884939995
],
[
4.7575053313739994,
7.90481653911,
7.995718704430999
],
[
7.929723550895999,
1.5744063302819997,
1.73932944303
],
[
7.926540090785999,
1.591986632382,
4.916891124210999
],
[
7.925789364371999,
1.5942768230879998,
8.069927048508
],
[
7.916999213321999,
4.746710075597999,
1.7393030254909998
],
[
7.909320897593999,
4.759614967626,
4.925479434967
],
[
7.9280415436139995,
4.7618386382699995,
8.093339639510999
],
[
7.912323803249999,
7.918510169016,
1.7401217925829997
],
[
7.917113247713999,
7.90419885282,
4.9116660686869995
],
[
7.925741850042,
7.912143248795999,
8.084769574914999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_6_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_2672630996343822870874685
|
2672630996343822870874685825361703527356370919453004426929954915138617311310420950458513379169111724646340263862733285132997897841648841966392517628003394
| 2025-04-16T21:12:08
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -558.466329
|
[
[
2.33282753,
-2.4040794,
0.02856797
],
[
-3.99461866,
1.95958722,
-1.04769321
],
[
-0.15911966,
-2.01977138,
0.7052633
],
[
-0.51167373,
-2.0594543,
0.52972867
],
[
2.46324307,
2.15344033,
-1.19291365
],
[
-3.63702093,
-1.00578265,
-0.85786358
],
[
-1.01043888,
-0.73350801,
-2.00997318
],
[
-0.58128337,
-1.87435302,
0.82158134
],
[
0.2551817,
0.11286162,
1.0487089
],
[
-2.43288242,
-0.48684215,
1.71346933
],
[
4.18336407,
2.38869374,
-1.77973316
],
[
1.03785466,
-2.52642474,
-2.943176
],
[
0.69528781,
-2.51936801,
-3.08543458
],
[
-0.11513462,
-1.25995115,
0.49577609
],
[
1.38304672,
-1.49944217,
1.30649617
],
[
2.08844944,
1.06376506,
-1.89129794
],
[
-0.8880499,
-0.05274732,
-2.08635226
],
[
-1.96396446,
0.79980167,
2.38661991
],
[
-3.18028583,
-1.50603782,
-1.19252365
],
[
-1.91887467,
3.34347197,
-2.72639547
],
[
-0.31750277,
0.29876784,
-1.70838424
],
[
-1.12829853,
2.16661784,
-3.94691357
],
[
-2.72477751,
-1.33709298,
3.64950151
],
[
1.88106088,
-2.27212755,
-3.93065018
],
[
-0.53511418,
-1.37755202,
1.12597029
],
[
-0.7950666,
-3.89940582,
0.44212737
],
[
1.16345015,
-0.35250347,
0.66809435
],
[
0.86878373,
-0.13513777,
-1.98256984
],
[
-0.32058758,
-0.47655257,
1.40968893
],
[
0.05411665,
1.42288109,
1.54382548
],
[
-1.98606873,
-0.2700423,
4.24530276
],
[
-3.01179413,
3.91188047,
-1.67560213
],
[
0.36377936,
1.43940599,
0.61060252
],
[
-0.3206344,
0.1795061,
1.207222
],
[
-2.19369118,
-1.25611466,
2.77019622
],
[
-1.54931304,
-1.15280299,
-0.67326249
],
[
0.00056303,
2.36554114,
3.20574455
],
[
3.06640995,
-0.3624415,
0.53453536
],
[
-3.04621201,
0.05596815,
0.57282132
],
[
1.93049086,
2.65146145,
-1.10529077
],
[
-0.5907248,
0.29811467,
0.93382023
],
[
-1.14110692,
0.31770318,
5.16239849
],
[
0.43527097,
-1.0578266,
-0.21926733
],
[
1.51940641,
3.35597293,
-2.44806644
],
[
2.38275361,
-0.30667652,
-0.77840249
],
[
-0.19525646,
-2.39928437,
0.50853116
],
[
0.722939,
2.31089516,
1.7024993
],
[
-0.9089868,
-0.44805995,
-2.39827516
],
[
1.47114431,
1.19431102,
-1.74421112
],
[
2.89754293,
0.71585534,
0.03037622
],
[
2.18481585,
4.05110787,
1.32275674
],
[
0.50370966,
0.27082058,
0.14724273
],
[
3.53339964,
-0.84592439,
0.39901651
],
[
1.73959082,
-0.93112483,
2.19576671
]
] |
[
[
0.1244701909958116,
-0.003480995745160233,
0.004469482269953742
],
[
0,
0.11004849135294535,
0.0023763547355340362
],
[
0,
0,
0.11794224029161418
]
] | true
| null | null | null | null | null | 5.296548
| 3.029005
| null |
CO_5135543156412436848202881
|
513554315641243684820288143445674139351050214929742745195246735067279834419986379627305769386917665633137220767863946867047899829198725688612353489326606
|
1432898434920541062002603772773710658786064589799146121334206471321014708137666600490851998167103854199696390526911847191449401182103949496371275064519972
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.0036571968269999994,
0.29104482655799996,
0.003921800215
],
[
0.29668654879499995,
8.934144393399999,
3.4749606936359996
],
[
9.436560076365,
0.30520110781599996,
6.214314518511
],
[
0.047921563591,
3.4973291300429996,
9.435322110513999
],
[
9.118072098423,
3.113663667564,
3.5299036971299995
],
[
0.30760143855,
3.2585907232199998,
6.374730322485999
],
[
0.032820270233,
6.503941826919,
9.448901934391
],
[
0.11005610916599999,
6.4087035074809995,
3.0647498412679997
],
[
9.339072628129,
6.236352200683,
5.983211809456
],
[
3.27125388536,
0.10640836245999999,
9.340622447972999
],
[
2.862810205619,
9.190015869596,
3.2179646530409998
],
[
3.0347740574559996,
0.317325613059,
6.5458814639169995
],
[
3.133641223358,
3.349255184094,
0.127302579991
],
[
3.2718870434669998,
3.023953668911,
2.8846210848869998
],
[
3.163966661647,
3.135691899615,
6.426233481935999
],
[
3.0634457245699998,
6.317386988258,
9.442163998118
],
[
3.2797400940179995,
6.21884112647,
3.1951331607049998
],
[
3.2189191152619996,
6.073441564764,
6.133865638438
],
[
6.750731736834,
0.140598900238,
0.19817848749099998
],
[
6.262708588151999,
9.196215148972,
3.440949708157
],
[
6.240359051986999,
0.039926761224999996,
6.545512909197999
],
[
6.425297919956999,
3.044347030029,
0.35385978084499997
],
[
6.37079907215,
3.051878776466,
2.7886078555269997
],
[
6.120219663714,
3.119919647666,
6.578654483545
],
[
6.382951927756,
6.539786135871999,
9.270549800758
],
[
6.290340741955999,
6.626954051975999,
2.90751872807
],
[
6.163066512327999,
6.3090141810519995,
6.277167273281999
],
[
1.4345000174369997,
1.683340603609,
1.780922553055
],
[
1.5190407999029998,
1.5653936434079998,
4.557169650314
],
[
1.595955334722,
1.6608776659919997,
7.932450467641999
],
[
1.669467825981,
4.872680840140999,
1.2989758321759999
],
[
2.03678457913,
4.21220243333,
4.683281515059
],
[
1.5326584242639998,
4.797599628796,
7.746339784668
],
[
1.606671771936,
7.939320705608999,
1.3202953051519999
],
[
1.823098443078,
7.717583066464999,
4.797467327101999
],
[
1.612370194899,
8.03780041655,
7.821458796496999
],
[
4.785645225730999,
1.1715504006119999,
1.390660906118
],
[
4.3361785707289995,
1.515459204044,
4.658389896345
],
[
5.034882716984999,
1.59338490181,
8.048261700497
],
[
4.631579903067999,
4.653551434393,
1.540946180381
],
[
4.838310750063999,
4.5303124064319995,
4.468574765939
],
[
4.7626058307329995,
4.787223395938,
7.577834677116999
],
[
4.626457937485999,
7.933083625749,
1.5032401975909997
],
[
4.556763295111,
7.647113514168,
5.0255176470739995
],
[
4.511346013584999,
7.9131155200759995,
7.927574205206
],
[
8.165225848114,
1.7508522680329999,
1.6860622384569999
],
[
7.644495830650999,
1.355128451158,
4.644781722105
],
[
8.061369018324,
1.7385009598859997,
8.07475038966
],
[
7.833895155732999,
4.819041953345,
1.7324434323249998
],
[
7.315612719608999,
4.558521017616999,
4.727819935332
],
[
7.702680225648,
4.490650248594999,
7.74229513288
],
[
7.985210493184999,
7.920165310342,
1.545349936767
],
[
7.51360220468,
7.793089533254999,
4.803487054179
],
[
7.842305763423,
7.970600606119,
7.6371814369969995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 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_9199320260041727207067316
|
9199320260041727207067316674595162732493596666824934594832086121545795279853361858199579889145139697893767440616555216052521012486335995167719260594288895
| 2025-04-16T18:47:34
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -545.635497
|
[
[
-0.74076512,
-2.27999558,
-2.18575537
],
[
-1.57138806,
-0.81923503,
-0.14789987
],
[
-2.27369809,
-3.13842926,
1.69609122
],
[
0.81403134,
1.16799657,
-4.68199196
],
[
0.30948429,
-0.21802954,
4.23310081
],
[
-2.58808989,
0.95064095,
-1.16246112
],
[
0.23519778,
-0.31082783,
0.58367472
],
[
-3.43626015,
-0.59815974,
-2.95940747
],
[
-3.20097635,
2.15781596,
-4.08072057
],
[
-4.528888,
-0.60861072,
-1.08934665
],
[
1.4159106,
5.52256997,
1.17997507
],
[
0.78387114,
2.47607434,
3.67814654
],
[
-2.71832404,
-1.73983654,
1.05114487
],
[
-1.10582345,
1.2048234,
1.27816763
],
[
-0.33772151,
1.78845493,
1.32753288
],
[
-1.9541028,
1.42366723,
-2.36292503
],
[
-3.32246474,
2.02161335,
1.41714083
],
[
-3.1944329,
2.80397704,
-2.40190395
],
[
4.26463649,
-0.04478745,
-0.69314388
],
[
-0.04455779,
0.45981445,
-1.34742789
],
[
-1.9301996,
2.52195618,
1.80097451
],
[
-0.81927231,
-0.59729881,
2.61511416
],
[
3.48861693,
1.49624611,
0.76691044
],
[
0.5771244,
1.79939439,
-1.15232224
],
[
0.74361444,
-0.03906113,
-0.77677072
],
[
-1.03788034,
0.11918649,
-0.89535031
],
[
0.34006025,
-0.77451997,
2.41930855
],
[
-0.28666861,
-2.30075706,
-0.32513249
],
[
-1.69194708,
-0.37435256,
-1.17371761
],
[
3.69891933,
-1.65354189,
2.64195341
],
[
0.94601502,
-0.89796308,
-1.23856186
],
[
3.63649807,
1.81938783,
-3.96464761
],
[
2.5275998,
-1.62469051,
2.68279966
],
[
-0.21884122,
1.08277133,
-0.65631949
],
[
0.57517354,
-0.88386207,
-0.32236773
],
[
1.00265515,
2.15850311,
-1.87977866
],
[
-0.88800524,
-2.52854219,
-3.12303618
],
[
-1.82182248,
-3.353047,
1.10481372
],
[
2.05296225,
1.10002087,
-0.21675652
],
[
4.76373344,
-1.22712479,
0.25945292
],
[
1.61893662,
-0.64842039,
-0.95706879
],
[
-1.28955467,
-1.47847574,
1.42790024
],
[
2.73062156,
-1.05743639,
1.40190383
],
[
2.4316736,
0.17766651,
1.24651242
],
[
1.4064502,
1.46968435,
1.33481377
],
[
-1.98341501,
-0.59395013,
1.07104463
],
[
1.5022733,
-1.39240058,
-0.67808591
],
[
-0.63781389,
0.10977931,
0.05248213
],
[
-3.53814367,
-0.75216935,
0.17208218
],
[
-2.54706969,
-0.66996188,
-1.7946796
],
[
3.28103575,
-3.93200246,
3.58274854
],
[
1.28570386,
0.88388815,
1.27335681
],
[
3.27532757,
-0.17844314,
-0.031567
]
] |
[
[
0.09738232849889804,
0.00017239672356602148,
0.007967448678427252
],
[
0,
0.0973478816100323,
0.002506895898901885
],
[
0,
0,
0.10925395348272954
]
] | true
| null | null | null | null | null | 6.249954
| 3.181248
| null |
CO_3641225612315243932890585
|
3641225612315243932890585158559026920673648939918627226399970776084797961337804673188261580159315944541608808476855676260887768894874771742940370257736369
|
12941031551376352800467424805583024987687927424111537935202730549642373789865422983854147323517547840046545970244818376586049303134297625900728474772936281
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
1.660528011515,
1.7710282763679999,
2.0116000066649997
],
[
0.156853108358,
0.15180674374399997,
6.484058772335
],
[
0.15227924979399998,
3.2080987267169996,
0.205653533202
],
[
9.410354890832,
2.982996844497,
3.452989162311
],
[
9.403021596936,
3.2366853427419997,
6.123451605095999
],
[
9.440992183113998,
6.408769658328,
0.22593349286799996
],
[
9.31224373461,
6.628239268432,
3.1331403669449998
],
[
1.694302743969,
7.753862080984,
4.99608997028
],
[
1.8371507730049998,
1.2808221497349999,
8.155766276992999
],
[
3.352449324992,
0.17959009948399998,
3.4798180558299996
],
[
3.060837491174,
8.838017762587999,
6.408108149857999
],
[
3.193989696064,
2.772542649827,
9.280831532406
],
[
3.2669446301839997,
3.2627298762179997,
3.150821543336
],
[
3.1399444540649997,
3.0925142967659998,
6.348279433807
],
[
2.994327539576,
6.0573574588220005,
9.400385013176999
],
[
3.142439286009,
6.27610885973,
3.217832351347
],
[
3.313316373931,
5.929440620965999,
6.354960669354
],
[
6.3588068686009995,
9.391435748589998,
9.227825803717
],
[
5.949474877485999,
0.07931486555299999,
3.6172889660169996
],
[
6.4695811869629996,
9.090241492078,
6.292117364704
],
[
6.551249132644999,
2.867903820838,
9.368131750203998
],
[
6.372963149858999,
3.203354765975,
2.841037126835
],
[
6.186039756479,
3.2892658159859995,
6.220012941473999
],
[
6.106734341046999,
5.932133905451,
0.252819087113
],
[
6.602147484351,
6.824669483537999,
3.783771747674
],
[
6.307067456126,
6.078941535186,
6.450255689517999
],
[
3.2613312583099994,
9.279187211352,
9.283647668463999
],
[
1.6834351048189997,
1.7566735425689999,
4.94175177453
],
[
0.09504931701799998,
0.135665937076,
0.222314096525
],
[
1.2572629980819998,
4.929126412874,
1.6282463981789999
],
[
1.4440635398889998,
4.902117967055999,
4.907202132154
],
[
1.2886563000440001,
4.496291970832,
8.176055686779998
],
[
1.4244261884509999,
8.123248410632,
1.497853628621
],
[
9.348333746708999,
9.1826825757,
3.5549370676589995
],
[
1.3075470919230001,
7.758795044146,
7.962501852422
],
[
4.6830830625179996,
1.227892022014,
1.752449338482
],
[
4.772802511291999,
1.842263288466,
5.057742559684
],
[
5.053414404266,
1.7163309760199998,
7.715182735730999
],
[
4.452169355883,
4.505855493284,
1.5232555538689998
],
[
4.450553385191999,
4.8184465957219995,
4.586984782069
],
[
4.577487410463999,
4.580246845795999,
8.071783051666
],
[
4.7187761695349995,
7.889650869632999,
1.4337534578779998
],
[
4.477958736092,
7.766033836831999,
4.716073434929
],
[
4.547161972175,
7.569206716644,
7.853277353904
],
[
7.746509886845999,
1.368207418622,
1.634511828402
],
[
7.959043108135999,
1.5683609814019999,
4.768663358294
],
[
7.985720799718999,
1.7213300900289998,
7.858673372994999
],
[
7.875900943577999,
4.805036874023,
1.7185517544549997
],
[
8.063826049784,
4.811170002552,
4.668095170612
],
[
8.071329445858,
4.755017383569999,
8.201202458761
],
[
7.2405504085059995,
8.264962425148,
1.468794506546
],
[
9.129459494228,
6.385333358247999,
6.1682546287569995
],
[
7.5264071186349994,
7.68115285001,
8.023596884686999
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_10_of_12_of_Vacancy_AIMD_NVT_simulation_at_6000_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_9221246907453789293935522
|
922124690745378929393552216503236396715471202110648020353307184680546138841187283173359953483454746281080685321922152397778629978633450827372568909945222
| 2025-04-16T20:40:01
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.091945
|
[
[
-0.38549354,
-0.04040993,
-0.19935116
],
[
0.03463582,
-0.19270114,
-0.05958111
],
[
0.18717275,
-0.22511561,
0.18002214
],
[
-0.0531585,
-0.25517898,
-0.01272763
],
[
-0.23782757,
0.09959546,
0.14962451
],
[
0.09427624,
-0.12638791,
-0.06664908
],
[
-0.04132423,
0.17037404,
-0.0593937
],
[
-0.18934571,
0.19948117,
0.17418441
],
[
-0.13372547,
-0.00792413,
-0.26860467
],
[
0.09181373,
0.0243061,
0.09853196
],
[
-0.25508789,
0.09762237,
0.18617647
],
[
0.07013577,
0.03246744,
-0.10743415
],
[
0.01390684,
0.08726315,
-0.02760282
],
[
0.13364635,
0.03939146,
-0.22840992
],
[
-0.17705574,
-0.12988732,
-0.07553277
],
[
-0.18441568,
-0.17914269,
0.04909584
],
[
-0.20450563,
-0.02231993,
0.07825531
],
[
0.05568439,
-0.07844728,
-0.19627047
],
[
0.21888889,
0.28217208,
-0.03055018
],
[
0.24344165,
0.17147496,
0.11358309
],
[
-0.15844318,
-0.08333389,
0.20335561
],
[
0.10099663,
0.09140203,
-0.28552279
],
[
0.07048853,
-0.03401057,
0.30186884
],
[
0.00198524,
0.13960623,
0.06187272
],
[
0.14947795,
-0.10008971,
0.00510574
],
[
0.2840697,
0.03295973,
-0.11216312
],
[
0.20341657,
-0.00993191,
0.00447951
],
[
0.20816,
0.1636505,
0.1233116
],
[
0.2442898,
-0.01017494,
-0.06250038
],
[
-0.07152285,
-0.03342494,
-0.05859221
],
[
0.33708447,
0.14831724,
0.18924536
],
[
0.2114847,
0.1511373,
0.31285352
],
[
0.17684424,
-0.11832611,
-0.11215041
],
[
0.15359994,
-0.1160308,
0.00743116
],
[
0.08374246,
-0.15745683,
-0.16029364
],
[
-0.01490912,
0.24231517,
0.05243735
],
[
-0.16567407,
-0.09717461,
0.16246899
],
[
-0.04926995,
-0.10657144,
0.05559316
],
[
0.21794398,
-0.04239142,
-0.17923861
],
[
-0.05180564,
-0.06549464,
-0.06466209
],
[
-0.17939588,
0.02437345,
-0.05241935
],
[
0.02785994,
-0.0862573,
0.22610324
],
[
-0.1676484,
0.03492599,
0.04632916
],
[
-0.027534,
0.08211309,
0.1158109
],
[
-0.02157482,
0.0763929,
-0.25574179
],
[
-0.04059625,
-0.22144744,
-0.16099483
],
[
-0.19763234,
-0.02640029,
-0.16526917
],
[
-0.15617973,
0.08005514,
0.08105729
],
[
-0.14365156,
0.07398082,
0.21932935
],
[
0.01272015,
0.08480246,
-0.24130569
],
[
-0.09651461,
-0.04586573,
-0.01460947
],
[
-0.12945863,
0.06488694,
0.09990925
],
[
-0.18651446,
-0.05124373,
-0.10066068
],
[
0.09249876,
-0.03192602,
0.06019539
]
] |
[
[
0.010820286462140343,
0.05279077780935749,
0.00009163159547709212
],
[
0,
0.006927538359945591,
-0.00012081689214972222
],
[
0,
0,
0.004518865090157731
]
] | true
| null | null | null | null | null | 0.435866
| 0.238725
| null |
CO_1157389695764165151425804
|
11573896957641651514258046889010950816430145768001281987529399710279659980234829308383241844547409837072267576946392021497363543881529987170500272492128166
|
12254128000082013716051273582608080541495452912490222925879583943372652237423152180489211407858054962117597365135787899081268837038206533167576470623689376
|
[
[
9.502866,
0,
0
],
[
0,
9.502866,
-0.760229
],
[
0,
0,
9.502866
]
] |
[
[
0.023586113411999995,
0.0013589098379999998,
0.013157288189
],
[
9.500908409604,
0.012315714335999999,
3.176202961656
],
[
9.493106556617999,
0.023348541761999998,
6.327734582564999
],
[
9.501431067234,
3.183678675918,
9.244551207787
],
[
0.011878582499999998,
3.159265813164,
2.9041774332959993
],
[
9.497430360647998,
3.185807317902,
6.087908945931
],
[
0.0018910703339999999,
6.328633172885999,
-0.49742429338099997
],
[
0.014026230216,
6.320774302703999,
2.6566069608439995
],
[
0.0023852193659999995,
6.340283686602,
5.850213851618999
],
[
3.1633045312139996,
9.501773170409999,
8.735065116339
],
[
3.184286859342,
9.498513687372,
2.39495666249
],
[
3.161736558324,
0.0016439958179999999,
6.340874384800999
],
[
3.162629827728,
3.1655472075899995,
-0.24368380013900004
],
[
3.1585721039459997,
3.1591802873699995,
2.9356102532189996
],
[
3.1761714117779998,
3.180343169952,
6.092755407429999
],
[
3.179164814568,
6.348684220146,
-0.5069347610830001
],
[
3.1779009333899997,
6.33594087684,
2.6562298875679993
],
[
3.158391549492,
6.339960589157999,
5.837135247190999
],
[
6.3274738232339995,
9.479374915247998,
-0.755888471618
],
[
6.32724575445,
9.491367532139998,
2.400412827822
],
[
6.345244182653999,
0.009379328741999999,
6.321088277673
],
[
6.325905850344,
3.1542007855859997,
-0.23553490282100004
],
[
6.3356082765299995,
3.1707167666939995,
2.8976071520809996
],
[
6.336615580326,
3.159351338958,
6.081909975902999
],
[
6.331503038417999,
6.334353898217999,
-0.503583670839
],
[
6.327084205727999,
6.328196041049999,
2.6751234855209995
],
[
6.321506023385999,
6.338326096205999,
5.832866179620999
],
[
1.5777893505779996,
1.5717075163379999,
1.4523568872929997
],
[
1.5729143803199999,
1.5918060779279997,
4.6321564939019995
],
[
1.5876248168879998,
1.5910363457819998,
7.796520404595
],
[
1.5672696779159998,
4.7419966540619995,
1.1876725136629998
],
[
1.570928281326,
4.748876729046,
4.348079431178999
],
[
1.576544475132,
4.764081314645999,
7.543684204374999
],
[
1.581409942524,
7.9262455019399995,
0.9558060981179999
],
[
1.5831489670019998,
7.933334639976,
4.130403075266
],
[
1.584241796592,
7.905909368699999,
7.288289831707999
],
[
4.7599095564719995,
1.5889267095299997,
1.4454866957969998
],
[
4.7549490604199995,
1.590409156626,
4.618337046009
],
[
4.737473289845999,
1.584878488614,
7.803436970402998
],
[
4.749171317891999,
4.75694466228,
1.207439995842
],
[
4.757182233929999,
4.749142809294,
4.374010471813
],
[
4.749066786366,
4.759662481956,
7.524376281105999
],
[
4.765430721617999,
7.916590590083999,
0.9508197539859998
],
[
4.754901546089999,
7.915735332143999,
4.115361558327999
],
[
4.748848220448,
7.915792349339999,
7.3029223450659995
],
[
7.924088351358,
1.5944763832739999,
1.4695601163409997
],
[
7.928013035016,
1.587995428662,
4.635853868893
],
[
7.925029135091999,
1.5810013192859997,
7.7967910459229985
],
[
7.922852978777999,
4.749142809294,
1.1936673018609998
],
[
7.917341316498,
4.743897227262,
4.390603996153
],
[
7.916799653135999,
4.757524337105999,
7.545843255336999
],
[
7.931186992259999,
7.91403431913,
0.9457406620909997
],
[
7.93608096825,
7.918766746397999,
4.121096347990999
],
[
7.912779940817999,
7.925798867237999,
7.281225021595
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_5_strain_-0.0800"
] | 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_9253438617670151030144269
|
9253438617670151030144269789352916534746427215218197441328588308606055989714546679653475659926346119338753826464513366370197275102985702626797688851998017
| 2025-04-16T18:46:05
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -521.543899
|
[
[
0.82257571,
2.29323446,
0.90543903
],
[
7.78411491,
-3.65760091,
2.70760737
],
[
1.64052265,
1.37019405,
0.25485781
],
[
2.44612175,
-2.80831172,
-0.06546082
],
[
-1.30884306,
-1.83901487,
0.89038193
],
[
-0.23874955,
1.57417899,
2.10282458
],
[
9.61469261,
3.70296847,
0.69872008
],
[
5.51136485,
-1.76333596,
3.72561503
],
[
-0.55222244,
3.94977815,
-0.18944402
],
[
0.11144047,
-1.17656174,
0.44629526
],
[
-0.69937381,
-2.09454745,
-1.16903985
],
[
5.70909121,
-4.31064117,
1.54917196
],
[
-3.90384914,
3.0119074,
-2.16593318
],
[
0.47160733,
-0.01446478,
2.15227725
],
[
-3.00382727,
-2.70805945,
-1.62025454
],
[
0.42293546,
-0.21088639,
1.14531987
],
[
-0.64390085,
2.32800724,
0.01149174
],
[
0.91733621,
0.46795184,
0.51271395
],
[
-2.2939871,
0.30375878,
-0.48722775
],
[
-1.62612651,
0.3097003,
-0.42986148
],
[
3.57488399,
0.72062854,
-0.19612323
],
[
-2.44912968,
0.27226772,
4.4065262
],
[
-2.24901847,
-1.15357294,
0.62314107
],
[
-0.30374572,
1.72588616,
2.20815539
],
[
1.7207251,
-1.77880742,
-3.60631487
],
[
0.54594079,
2.42148631,
-2.42642375
],
[
2.47018529,
2.02933887,
-2.3064497
],
[
-0.68225259,
2.37582643,
0.53321089
],
[
-2.06869784,
1.55194079,
0.67643815
],
[
-1.43860305,
-3.25685856,
2.86234013
],
[
-3.55469761,
4.19109725,
-4.40391827
],
[
0.08428869,
1.53033394,
-2.92687671
],
[
0.75099326,
1.5832482,
-0.23403846
],
[
-2.26088045,
-2.6688534,
1.99281159
],
[
-1.55020728,
1.52335189,
-0.6473609
],
[
1.12101837,
-2.41187583,
-2.37911352
],
[
-2.50656884,
1.60204255,
-1.63855408
],
[
-0.12202059,
-1.54633156,
0.38682403
],
[
4.15597834,
1.60588564,
-1.84166057
],
[
-0.38922069,
-1.11223123,
1.63313145
],
[
-1.54154001,
3.37242856,
-3.50265258
],
[
0.68128077,
1.83167308,
-0.3407509
],
[
1.43133761,
-1.93784952,
-2.2851077
],
[
-1.2503191,
-1.90381468,
1.51586395
],
[
-0.83106702,
-3.37758485,
-2.41283582
],
[
1.8883462,
0.53744424,
-1.40781104
],
[
-1.39817697,
0.1214401,
1.169537
],
[
0.97065502,
-1.83168952,
0.37914285
],
[
2.47123462,
-2.53395043,
-1.49822491
],
[
3.49787558,
-1.83201649,
-0.53584887
],
[
-7.83233916,
0.88345031,
2.21774838
],
[
-7.81730964,
-0.75507513,
0.74979417
],
[
-2.71525454,
-0.4293997,
1.14716198
],
[
-3.58461782,
-0.07811456,
1.11274446
]
] |
[
[
0.2633712129623406,
-0.03454042412151019,
-0.000343613801907251
],
[
0,
0.2024889302391698,
-0.017094906793936413
],
[
0,
0,
0.22446404805259784
]
] | true
| null | null | null | null | null | 10.326786
| 3.694728
| null |
CO_4630505946938703232995088
|
4630505946938703232995088791794030678538820298920101286334505088691865166314688893580084522811383698120356257177917287837701385663199486642271701332535164
|
12869856766752399020743442785320014223414962414212108900377604758186473908966351951083815552438705152170593156710818005650016760607646027169688609793047160
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.299909040056,
0.924911692633,
7.639440015916
],
[
7.127489160861999,
4.268345602190999,
6.976504577645
],
[
4.159603059844,
8.469472493709,
2.2551579751979998
],
[
6.15750984118,
1.0522898735919999,
1.665536575645
],
[
1.4314948789589999,
8.409539826326998,
7.117292480303
],
[
9.201923022056,
6.105156170839999,
7.807708870441999
],
[
2.5699320555869996,
8.543476391259999,
9.084278465727
],
[
8.982699115097999,
3.699741271742,
2.54945364338
],
[
6.588057353939999,
9.047611996247,
6.254940588689999
],
[
8.797202689989,
8.254907496404,
5.664487578488999
],
[
4.282161679093,
8.212372501783,
5.4528710189359995
],
[
1.0387667504409999,
2.13156929276,
0.610647918778
],
[
6.5396443840569995,
5.9197353466989995,
5.507577769405
],
[
1.8491902271589997,
9.345886165369999,
2.1596078017669997
],
[
2.370043096195,
5.908754306096999,
8.896315559037
],
[
3.1345200846109997,
6.526281912962999,
3.5112775086389996
],
[
4.111454693349,
6.471612962978,
7.2439430019449995
],
[
0.33928769426299993,
3.5740641125629997,
7.139481364411
],
[
9.265786939774,
0.029115822801,
3.6317760015099996
],
[
0.8525899166199999,
6.889119308758,
3.4295150617469994
],
[
4.058552915990999,
6.5152630718769995,
0.8922993250619999
],
[
5.467868360962999,
2.8516212623549997,
2.876361679133
],
[
7.0452164074359995,
4.0830665298649995,
1.6546216858899998
],
[
2.0923134901259997,
2.046574904486,
3.2112928676149997
],
[
7.711572789509,
6.733003309837999,
3.479581802805
],
[
4.248887803052,
4.078171367187,
1.24807748047
],
[
5.1008918121699995,
2.356888527763,
9.030970333166
],
[
2.7003437253869995,
2.9303785707689998,
8.519246281015999
],
[
7.413449822322,
3.2464000671299997,
4.350004097752
],
[
3.5915184860499996,
1.557729595277,
1.034448045144
],
[
9.132937138755999,
3.6786958522749997,
0.105340498787
],
[
2.0364443747739998,
9.231709803447998,
5.014924061432999
],
[
6.251425143678,
8.568916116992,
3.7560639929019994
],
[
5.526468561283999,
9.243409053246,
8.951419214587998
],
[
8.937385784902999,
5.502408553218,
5.428442456151
],
[
1.045429085746,
4.151428705179,
4.665326285159
],
[
3.998308394616,
0.381822688884,
7.3193360672829995
],
[
7.094649990387,
7.885908621716999,
1.2722036393829999
],
[
3.3805350846039994,
4.085636962777,
4.710110408578
],
[
6.641734041219999,
7.092930068365,
7.639969222691999
],
[
6.837398796524999,
5.355629273845999,
9.420882325626
],
[
5.318367446743,
5.366071657550999,
3.421350157203
],
[
5.509193740096,
2.175172151054,
6.279832207404
],
[
4.407583685005,
1.101591154849,
4.0464851114739995
],
[
2.6663232897869995,
2.60747738632,
6.296908576051
],
[
7.322785361448,
1.968715357567,
8.458255200082
],
[
2.0820506587199996,
4.44902246559,
1.8597271120739998
],
[
8.713087162968,
1.861116279861,
5.57424837306
],
[
1.763024023881,
6.390247421168,
6.049192554277999
],
[
7.901387919915,
9.035770994634,
8.693251358988999
],
[
5.004103672887999,
4.270755383046,
7.067622644326999
],
[
0.8191553885219999,
7.990795514695999,
0.566856058064
],
[
8.75695462465,
0.874816601212,
1.2823908698209998
],
[
0.201731732987,
5.8753386782409995,
1.103443378565
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_29_of_40_of_AIMD_NVT_simulation_at_6000_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_9310000505203033869535434
|
9310000505203033869535434529358286858049729132468324712724757862290399490441254827756435538715847830501714387108043708364335004407751674625496665118850313
| 2025-04-16T16:04:01
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.31345
|
[
[
0.07852171,
0.70576653,
0.82582561
],
[
0.48316269,
0.17266371,
0.27130397
],
[
-0.40097641,
0.90335497,
-0.9522963
],
[
1.3118616,
-0.26536994,
-0.05584613
],
[
-0.77440506,
1.29448446,
1.1281433
],
[
0.36049924,
-0.42456075,
0.56123758
],
[
0.26113414,
0.85817692,
-0.8929013
],
[
0.52500802,
0.80154687,
0.50431305
],
[
-0.14247729,
1.21950477,
0.27267831
],
[
-0.38466548,
-0.55454725,
0.75289113
],
[
1.33819771,
0.12683751,
0.24589897
],
[
0.61503644,
0.22206127,
-0.04094936
],
[
-0.61227392,
0.3785529,
-0.65972618
],
[
1.34108365,
1.05541079,
-0.54535129
],
[
0.51451326,
0.40615598,
0.81184961
],
[
0.26309103,
1.2135615,
-0.17583814
],
[
-0.38372835,
1.43935596,
-0.21401096
],
[
0.54531087,
-0.9145327,
0.65266519
],
[
1.35980989,
-0.64326148,
0.60150068
],
[
0.44277559,
1.45422121,
-0.403299
],
[
1.12993061,
-0.79129739,
-0.37489904
],
[
0.65193851,
1.00701829,
1.03595076
],
[
1.95787229,
1.02814171,
-0.52767701
],
[
0.36811581,
1.62381466,
-0.65887437
],
[
0.48800956,
0.50949165,
0.81738426
],
[
1.05872507,
0.29523576,
1.24106065
],
[
1.49116975,
0.39092385,
0.67258777
],
[
0.06577601,
-0.76282832,
-0.37065257
],
[
-0.49722447,
-1.86977428,
-0.32461186
],
[
0.32048589,
0.79485758,
0.97137908
],
[
0.27206476,
-0.20940488,
0.17625278
],
[
-0.93740304,
-0.26739924,
-0.08572021
],
[
-0.31172034,
-1.04852782,
-1.1413044
],
[
-0.15520001,
0.19485933,
-1.16601189
],
[
-1.19567621,
-0.33000381,
0.46496398
],
[
0.29380917,
-0.45737443,
-0.26776713
],
[
-1.51438947,
-0.02033351,
1.13941405
],
[
-1.32380641,
-0.20531241,
0.56989214
],
[
0.06684902,
-0.02053855,
-1.08269222
],
[
-1.39801737,
0.08899466,
-0.92533308
],
[
0.46011609,
-1.48594341,
-0.15447667
],
[
-0.77058283,
0.26896935,
0.59193172
],
[
-1.1397745,
-1.25481902,
-0.37585889
],
[
-0.6491126,
-1.21496433,
0.32851724
],
[
-0.8927232,
-1.27353094,
-0.24037773
],
[
0.88410723,
-2.05905834,
0.29902819
],
[
-0.21891248,
-1.06472428,
-0.65708625
],
[
-0.56931781,
0.33631831,
-0.73665534
],
[
-1.18416019,
-0.2698892,
0.10864165
],
[
-1.02882234,
0.24581372,
-0.26347084
],
[
-0.36259177,
-0.91300661,
-0.77643204
],
[
-0.85851238,
-0.14583262,
-0.69041464
],
[
-0.34122155,
0.07836389,
0.82908493
],
[
-0.90128014,
-0.6476226,
-1.11386176
]
] |
[
[
0.04341791603803685,
0.0005413510525243585,
0.0008245969781660667
],
[
0,
0.045351984953892546,
0.0036931134328033756
],
[
0,
0,
0.04382450666702427
]
] | true
| null | null | null | null | null | 2.273496
| 1.323334
| null |
CO_5025429230875002468123221
|
5025429230875002468123221881221268051528170492725872821611120716242865840373954620772150645420237835798799008281929969330576381038744437190807394392050369
|
5507841365931462576537207691054146329366726191209023429383787557915353586003193235149365653176763396696619351491247867508379569593215789855090271899290614
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.443231861791,
9.38699419172,
9.43585131729
],
[
9.386909140631,
9.428092767949,
3.146153183562
],
[
0.0024381312179999996,
9.350979780588998,
6.35681289307
],
[
9.351783040873999,
3.15775793215,
9.423424408175
],
[
0.006010276955999999,
3.053315194858,
3.066148459176
],
[
9.414512944072,
3.178529298108,
6.274662991217
],
[
0.0019372748049999997,
6.242645981268999,
0.09214812987099999
],
[
9.436853030116,
6.198504466078,
3.1465311884019997
],
[
0.009743074751,
6.219200231068,
6.295727310925999
],
[
3.1440552566999997,
0.027046246301999997,
9.400904769832
],
[
3.0472387670549996,
9.440453526216999,
3.1010761063919996
],
[
3.083205927581,
0.021508475395999996,
6.278216236712999
],
[
3.1667260969789996,
3.117424815722,
0.04338550551099999
],
[
3.0475978716529997,
3.047919175767,
3.1745224468039996
],
[
3.104156845838,
3.158929747154,
6.268274709421
],
[
3.167160802545,
6.216724299366,
0.029767881149999998
],
[
3.191768917629,
6.187684077533,
3.141721076813
],
[
3.1147220811159997,
6.413352967012999,
6.260761863226
],
[
6.240670905979999,
0.035475754234,
9.418141790536
],
[
6.290397442681999,
9.359390388279,
3.1706478971939998
],
[
6.239234487588,
0.042875198977,
6.327583668817
],
[
6.249034263064999,
3.106245322579,
9.357982320249999
],
[
6.161081986918,
3.074606317471,
3.2064166051789997
],
[
6.263663050372999,
3.047078114998,
6.341154042572999
],
[
6.274086533835999,
6.269266972126,
9.358804480777
],
[
6.25824813104,
6.254694885544,
3.0357474199189998
],
[
6.204987249083999,
6.299063203638999,
6.206631570138
],
[
1.5447545791439998,
1.5973728528719997,
1.5667355605899997
],
[
1.5841804839559999,
1.7006437751599999,
4.755877344580999
],
[
1.530418745587,
1.5454822384609999,
7.816166728737
],
[
1.601946711436,
4.6986757621679995,
1.5911263228909998
],
[
1.651625997533,
4.768219202607,
4.749848167383
],
[
1.631440539077,
4.80302399825,
7.976544732228
],
[
1.625666515146,
7.836938094694999,
1.6605752621199998
],
[
1.660773714661,
7.919740054897,
4.694498808685999
],
[
1.596002585327,
7.8912006894769995,
7.9255896797959995
],
[
4.795945857621,
1.580504386887,
1.498430086002
],
[
4.776714861385999,
1.5946417679029998,
4.696001377925
],
[
4.670098596263999,
1.597788658196,
7.906009029083999
],
[
4.831440512096999,
4.694120803845999,
1.617284257819
],
[
4.702625912746,
4.8450770367,
4.737099954154
],
[
4.776327406425,
4.726147263914999,
7.809098038228999
],
[
4.8193727075799995,
7.966688256025,
1.582337710361
],
[
4.773643572060999,
8.001606453119999,
4.6977685505519995
],
[
4.779256943935,
7.979994026392999,
7.878868281572
],
[
7.790490749979999,
1.720063773815,
1.561660845613
],
[
7.9071524937249995,
1.624050544455,
4.801710431430999
],
[
7.905451471944999,
1.5573137899529998,
7.924370614187
],
[
7.945680637042,
4.743800089942999,
1.57552417312
],
[
7.9407193235169995,
4.692221329524999,
4.749016556735
],
[
7.905923977994999,
4.806123637938,
7.912595763420999
],
[
7.956387624134999,
7.896757360624999,
1.62693283136
],
[
7.925183324592999,
7.845802308192999,
4.690633709197
],
[
7.947655712330999,
7.908551111632999,
7.966943409292
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_12_of_40_of_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_9353833417606647930080017
|
9353833417606647930080017629338733367302884334616568235336547343995281607966010479468455605929636069926698845531605805912276892757148431508793234643473374
| 2025-04-16T19:03:50
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -583.126936
|
[
[
0.05307321,
0.48614439,
-0.25214399
],
[
-0.05061015,
-0.50509116,
-0.22725346
],
[
0.40651788,
0.01427131,
-0.21946059
],
[
-0.21743464,
0.15871091,
-2.19669996
],
[
1.14898843,
-0.45037849,
0.03364166
],
[
0.05251173,
-0.74822319,
0.34750741
],
[
0.46272908,
-0.44125748,
-1.53397141
],
[
-0.74034661,
0.41355398,
-0.00839826
],
[
0.44829941,
-1.42832573,
-0.65665127
],
[
-0.04051186,
-0.1139842,
-1.71335273
],
[
-0.1055227,
0.68930697,
0.36969491
],
[
0.38807868,
0.59417279,
-0.40806247
],
[
-0.00739257,
1.02695664,
-0.83753467
],
[
0.91315775,
-0.62874394,
-0.5515674
],
[
0.47892972,
-0.80286096,
-0.48838593
],
[
0.2432684,
-0.2989931,
-1.3048478
],
[
0.77156013,
-0.43399045,
-0.75814185
],
[
0.47334538,
-0.94298344,
0.02151473
],
[
0.70719797,
-0.63295606,
-0.22791192
],
[
-0.32147341,
0.13490761,
-1.17015958
],
[
-0.02193255,
0.86166623,
-0.17348584
],
[
0.64498575,
-0.23494844,
0.3808978
],
[
-0.27502701,
0.13187617,
-0.13920422
],
[
0.47681516,
0.90809366,
0.37410573
],
[
0.08720039,
-1.01630555,
-0.69722664
],
[
0.46386874,
-0.90096163,
-0.11312753
],
[
-0.00922095,
-0.52702211,
-0.67813974
],
[
-0.20263435,
-0.3154342,
1.35904068
],
[
-1.2667667,
-1.25694962,
0.84475498
],
[
-0.18348946,
-0.19681698,
0.58333087
],
[
-0.21498985,
1.37805211,
1.11963574
],
[
-0.53121421,
-0.10215762,
-0.23681754
],
[
-0.80111025,
-0.09263754,
0.36008765
],
[
-0.16012888,
-0.11258007,
1.2774673
],
[
-1.01579867,
0.86714152,
-0.18562617
],
[
0.81433926,
1.51329694,
1.08931626
],
[
0.14997251,
-0.48713012,
1.15316483
],
[
-1.22126239,
-0.49547892,
-0.69706428
],
[
0.00202863,
0.08440618,
0.07964138
],
[
-0.63005272,
0.59255439,
0.19169503
],
[
-0.31629932,
0.30031967,
0.73675892
],
[
0.4223943,
0.84695902,
0.04833737
],
[
-1.05655794,
-0.31883131,
2.28074693
],
[
0.22585795,
0.47348964,
-0.42228625
],
[
-0.16056793,
-0.13682527,
0.3071527
],
[
-0.18596055,
-1.20178082,
2.58153589
],
[
0.68890599,
0.61889656,
-0.56839327
],
[
-0.04530035,
-0.6601732,
-0.82736759
],
[
-0.32327984,
-0.05482878,
0.06930486
],
[
0.0601006,
0.74035729,
0.14775247
],
[
-0.38359264,
0.28893845,
0.39970661
],
[
0.29648066,
0.88747423,
1.35133778
],
[
0.25554344,
0.45698871,
-0.12801474
],
[
-0.64767267,
1.07011501,
-0.08683339
]
] |
[
[
0.039841818418325535,
0.0008578642218070244,
-0.0009598005488509498
],
[
0,
0.04037609159950114,
-0.00017350771219042872
],
[
0,
0,
0.041565354989856064
]
] | true
| null | null | null | null | null | 2.853627
| 1.114267
| null |
CO_9698143866479792527864041
|
9698143866479792527864041677862810115524739730214259484838896353489619265353251413860985990682190451490887963989302814473441762168638276553436980711241055
|
2795790388759227341858773288493889942171199889732604366170847337479709912046191837503036026289942767289120311198480473696715893269386577992894568081539470
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.436673477817,
9.414125489111,
9.4387808548
],
[
0.018219833288,
0.060594175852,
3.1577201316659997
],
[
9.416478569239999,
0.021716378058,
6.312973781751
],
[
0.022406236890999996,
3.158929747154,
0.109942707714
],
[
9.347700588601999,
3.181241482835,
3.17363413543
],
[
9.442712105136,
3.2275470757349995,
6.293704985032
],
[
9.418368593439999,
6.292485919422999,
0.12408953885099999
],
[
0.047146653669,
6.282071886081,
3.1856830397049998
],
[
9.402813694274,
6.376015538942,
6.3531367960009995
],
[
3.1297099730219995,
9.445764494218999,
0.080637882493
],
[
3.1962671752249996,
9.425711337456999,
3.1359659531239994
],
[
3.106982432017,
9.42148713337,
6.337364544051999
],
[
3.1478069547369993,
3.0733683516199997,
0.048772074480999995
],
[
3.1067272787499998,
3.204923486061,
3.188697628304
],
[
3.1181146745549997,
3.215091816257,
6.338782062201999
],
[
3.131070790446,
6.295122503181999,
0.10503809491499999
],
[
3.1178217208039998,
6.336986539211999,
3.2112834174939997
],
[
3.119277039438,
6.349971005466,
6.333678996861999
],
[
6.255687148249,
0.08094028636499999,
9.437968144393999
],
[
6.347183219771,
0.000500856413,
3.2418073083239998
],
[
6.297777987182999,
9.356848305729999,
6.355782829880999
],
[
6.2506029831509995,
3.206728459172,
9.389592974994999
],
[
6.300754775298,
3.1422975341939994,
3.1411540695529996
],
[
6.258739537332,
3.07119482379,
6.281022922649999
],
[
6.285757433271,
6.361207199335,
0.047004901854
],
[
6.268463711841,
6.367330877743,
3.176043916285
],
[
6.280380314422,
6.280871720713999,
6.375250079141
],
[
1.5790679684949998,
1.566310305145,
1.4780934256099998
],
[
1.67938100291,
1.6634953495089997,
4.622309334366999
],
[
1.5731332925069998,
1.5679073755939998,
7.788345572512999
],
[
1.6092422048479997,
4.63367782993,
1.533461684549
],
[
1.6060669641919998,
4.757871320112,
4.733745161199
],
[
1.6232094836859998,
4.726402417181999,
7.867925041454
],
[
1.594462215604,
7.878490276731999,
1.506557190062
],
[
1.6320547969419998,
7.853901061889999,
4.706613863807999
],
[
1.5116980558859998,
7.772639471410999,
7.811753522229999
],
[
4.7315243827639994,
1.603836735636,
1.51277536968
],
[
4.817567734469,
1.5777733019179998,
4.757937470959
],
[
4.696464433854,
1.54169273994,
7.843666580847
],
[
4.780220856276999,
4.702002204759999,
1.568946888904
],
[
4.7578240695069995,
4.713758155284,
4.672385525546
],
[
4.6872127653949995,
4.666743803309,
7.867433635162
],
[
4.809544581739999,
7.921138672804999,
1.4337156573939998
],
[
4.7207795951869995,
7.842806619835999,
4.738026066012
],
[
4.713521902258999,
7.8667154259659995,
7.849761908891999
],
[
7.872990306309999,
1.6593845468739998,
1.395574969038
],
[
7.8669894794749995,
1.5013690736329999,
4.754062921349
],
[
7.8866079306709995,
1.6145059222449998,
7.886863083938
],
[
7.891257390202999,
4.745359359908,
1.5885558899789998
],
[
7.861451708569,
4.667499812989,
4.716810544366999
],
[
7.9007264114449995,
4.7014351974999995,
7.854335767455999
],
[
7.871449936586999,
7.856320292866,
1.504695516225
],
[
7.876467950838,
7.824265482433999,
4.721204850632
],
[
7.905886177510999,
7.799931420858999,
7.887004835752999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_31_of_40_of_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_2896813914508096622590798
|
2896813914508096622590798796094813492840210657451041595376310769835501345815291974395721620466574400436249869648700691085688166526578866283706926592732993
| 2025-04-17T18:26:41
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.139689
|
[
[
0.70129477,
0.47910284,
-0.03021049
],
[
0.09764872,
0.76183786,
0.56317135
],
[
0.76454246,
0.09382126,
0.38486425
],
[
-0.54216138,
0.44721659,
-0.23267274
],
[
1.83687583,
0.05842327,
-0.11529821
],
[
0.36038875,
1.64270195,
0.2713475
],
[
1.50766327,
1.10800776,
1.07607201
],
[
1.21503326,
-0.14550643,
0.31046579
],
[
0.42500315,
-0.1453502,
-0.37291348
],
[
-0.43813505,
2.33933145,
0.54900503
],
[
-0.50560763,
0.67655638,
-0.44903214
],
[
0.71760813,
0.31162095,
1.02155218
],
[
0.30301525,
1.04223519,
0.86408958
],
[
0.47750134,
-0.39968368,
-0.13233883
],
[
0.26054463,
0.32236876,
0.36884275
],
[
-0.17597547,
-0.32922719,
0.26069931
],
[
0.09207289,
-0.04567396,
0.22673378
],
[
1.0901252,
2.42149206,
0.4035169
],
[
0.94665668,
1.31770579,
-0.32221319
],
[
0.65296505,
-0.16427924,
0.0190604
],
[
-0.16943444,
0.5395833,
1.14703355
],
[
1.00962814,
-0.51548375,
-1.04928131
],
[
-1.78987459,
1.0385507,
0.57818875
],
[
1.03239172,
1.0892811,
1.29487121
],
[
0.16640758,
-0.17318734,
-0.67099214
],
[
0.12833827,
-0.26742082,
-0.12232894
],
[
-0.81798423,
-0.17255186,
0.49436023
],
[
-0.15962472,
-0.91516646,
-0.7310236
],
[
-1.53904758,
0.28548773,
-0.01881761
],
[
-0.31203962,
-1.58190427,
0.17859358
],
[
-1.03464773,
-0.23020874,
-0.2567648
],
[
0.01859613,
-0.87799972,
-1.31242017
],
[
-0.43220227,
0.37788962,
1.94001386
],
[
-0.07416194,
-0.86639543,
0.05309504
],
[
-0.33871609,
-0.83079143,
-1.39248555
],
[
-1.27165134,
-0.57426547,
0.77292568
],
[
-0.40999832,
-0.11920623,
-0.77873051
],
[
0.67005949,
-0.42394089,
-1.6951685
],
[
-0.91018732,
-1.62953549,
-0.12379785
],
[
0.45352786,
-1.22907653,
1.20422982
],
[
-0.21407989,
0.37516697,
-0.4308817
],
[
0.83038781,
-1.33634553,
-1.82894888
],
[
-0.28478416,
0.24938108,
0.79229187
],
[
-0.87584036,
0.19414123,
-0.18836357
],
[
0.20116534,
0.39331433,
-1.02011306
],
[
-1.28015393,
0.59735839,
-1.70456047
],
[
0.40257187,
-0.93197405,
-0.16220875
],
[
-0.57090017,
-1.52947803,
0.79516075
],
[
-0.28597583,
-0.94811005,
-0.19704963
],
[
-0.38713366,
-0.87385237,
0.24334423
],
[
-1.43787223,
-0.42257987,
-0.37486679
],
[
-0.26988154,
-0.01408345,
-0.52237339
],
[
0.05723257,
-0.16079354,
-0.35967261
],
[
0.10882534,
-0.30850452,
0.7819995
]
] |
[
[
0.043827321587640036,
0.001012403987763894,
0.0014936555489151225
],
[
0,
0.04493958347990894,
0.0026527849332102804
],
[
0,
0,
0.045013002351756704
]
] | true
| null | null | null | null | null | 2.686042
| 1.275033
| null |
CO_3580763931336714766804747
|
358076393133671476680474780979520862036443233610671101653926831677680713473859663477381965629324670616383794127713467872406713461422989365467893841618939
|
7658189800245710585886288374322085223935932281948235350301903006419340447650531234175763167247477443529726524150991036835683765811912590842808999960479817
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.402520740523,
9.410969148697,
9.416062763915999
],
[
0.029049671953999996,
9.399543952408,
3.12411550139
],
[
9.385491622480998,
0.008627960472999999,
6.26089416492
],
[
0.053194731109,
3.1024369238159997,
0.036694819843
],
[
9.361998621675,
3.164306866003,
3.1761762179789996
],
[
9.419190753967,
3.042542056918,
6.2567361116799995
],
[
9.359087984407,
6.222762926684999,
9.329433504709
],
[
9.36497540979,
6.3372511425999996,
3.1032401841009998
],
[
9.410969148697,
6.315846618535,
6.286579593798
],
[
3.1754296584199997,
9.277457839209,
9.387967554183
],
[
3.2005669802799996,
9.389318921485998,
3.171243254817
],
[
3.1281979536619997,
9.384688362195998,
6.253022214127
],
[
3.1279239001529997,
3.049620197547,
9.407718307072999
],
[
3.125400717846,
3.1942448493309996,
3.154214136775
],
[
3.129851724837,
3.088375143768,
6.270325385678
],
[
3.094461021692,
6.283555555077999,
9.403635854801
],
[
3.1039205928129996,
6.3140510955449995,
3.1302108294349997
],
[
3.0870143263439997,
6.100639013002,
6.253834924532999
],
[
6.238431227303,
9.380605909923998,
0.025600377788999998
],
[
6.255724948733,
0.000529206776,
3.1672553037549998
],
[
6.286154338353,
9.409060224254999,
6.248467255805
],
[
6.243921747603999,
3.211444069551,
0.105406649634
],
[
6.404989609928,
3.092759999912,
3.110346675093
],
[
6.230124570944,
3.104638802009,
6.223698488663999
],
[
6.288724771265,
6.318965158464999,
0.047269505242
],
[
6.262132130771,
6.316252973738,
3.158655693645
],
[
6.337307843326,
6.273963682263,
6.287260002509999
],
[
1.6341243734409998,
1.646834786186,
1.644784109929
],
[
1.6761774118909998,
1.554800057767,
4.7118303306
],
[
1.6215935129949999,
1.6412214143119999,
7.864759250918999
],
[
1.623143332839,
4.774928788516999,
1.576884990544
],
[
1.531618910954,
4.785201070044,
4.7534203131209996
],
[
1.5885086393739998,
4.670608902798,
7.732344155467
],
[
1.572528484763,
7.9454821845009995,
1.554138549297
],
[
1.595359977099,
7.926232288024,
4.804838421481999
],
[
1.6385375799479998,
7.909893028814999,
7.804505279422999
],
[
4.774399581741,
1.5897844057089998,
1.680458316704
],
[
4.690047801694999,
1.5767243384869998,
4.8584395077939995
],
[
4.829333135113999,
1.709479638295,
7.9445749728849995
],
[
4.682648356952,
4.833717991258,
1.5436016643819999
],
[
4.7525981525939995,
4.679643218474,
4.741532060903
],
[
4.684396629337,
4.819401057942999,
8.01606513825
],
[
4.737988265528,
7.866894978265,
1.5484117759709999
],
[
4.781695075153,
7.821628898675,
4.746767427937
],
[
4.736353394594999,
7.844186337501999,
7.911783053015
],
[
7.994811816121,
1.52468252214,
1.693849138161
],
[
7.842683768262999,
1.6335573661809997,
4.742599924575999
],
[
7.917490926098999,
1.7044238235599998,
7.864995503944
],
[
7.900121603700999,
4.802995647886999,
1.5887826928829998
],
[
7.893194665007999,
4.815129603250999,
4.708976394058
],
[
7.957578339380999,
4.750349023796,
7.8960486015499995
],
[
7.882960183964999,
7.896823511472,
1.594414964999
],
[
7.873850267320999,
7.925873183425999,
4.733924713497999
],
[
7.858078015372,
7.933603382404,
7.819530971812999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_37_of_40_of_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_9431535585127614588024105
|
9431535585127614588024105314927271399544834692400644346784726252481369553721237716082407182436521797250388615761992675553820192673812300491796689636561461
| 2025-04-16T18:36:58
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -581.68061
|
[
[
0.65748785,
-0.28864427,
-1.84893675
],
[
2.09722726,
-0.91296716,
-0.29415063
],
[
0.65563088,
-0.14080055,
-0.18287363
],
[
1.26930592,
0.01934864,
-0.37475849
],
[
0.13167307,
-0.51922075,
0.00858145
],
[
0.09849057,
0.32694928,
-1.87384252
],
[
0.84183545,
-1.07741626,
0.56028755
],
[
1.12196976,
2.03699782,
0.52075135
],
[
0.45314683,
-0.58908718,
-1.53356622
],
[
1.26218024,
-0.07754766,
-1.90818053
],
[
0.35654818,
-0.12618272,
-0.184839
],
[
0.31799464,
-0.83850645,
0.23754962
],
[
0.65487466,
-0.5699247,
-1.01376075
],
[
-0.0230253,
0.26458353,
-1.20195509
],
[
1.21681973,
0.59359657,
-0.17623466
],
[
0.11935181,
0.00620064,
-0.6674934
],
[
0.1303862,
-0.85521977,
-0.0896365
],
[
1.2772755,
-0.81193946,
-0.04174854
],
[
0.37568111,
0.73119649,
-2.27935764
],
[
-0.08718597,
-0.67883705,
0.27561103
],
[
0.83587697,
-0.74660824,
-0.65532741
],
[
-0.10816171,
-0.32938912,
-1.58450083
],
[
1.19255791,
-0.36410461,
-0.99206155
],
[
0.48539094,
-1.02923028,
-1.14432025
],
[
0.56474317,
-0.18854431,
-2.49661231
],
[
0.82305197,
-0.24587757,
1.44779196
],
[
0.97846454,
1.38636365,
-0.43454647
],
[
-0.69594514,
1.06434159,
0.31823786
],
[
0.22771166,
-0.4730107,
-0.21097413
],
[
-0.29229881,
-0.16167634,
1.33838967
],
[
-0.90048903,
0.9235932,
0.39266387
],
[
0.26514167,
1.05226863,
1.00030125
],
[
-0.92377615,
0.03921539,
-0.0840143
],
[
-0.57405831,
0.73009968,
1.28828048
],
[
-1.09154939,
0.18694825,
1.11196193
],
[
0.73275395,
0.30540229,
-0.21867905
],
[
0.04810667,
0.90274334,
0.19729354
],
[
-0.51906641,
0.155246,
1.06219562
],
[
0.09976292,
0.0993765,
1.22406109
],
[
-0.41331322,
0.10114042,
1.43537446
],
[
-0.37946355,
0.14588509,
0.55012242
],
[
-1.55432716,
-0.12345968,
0.02631137
],
[
-1.29013495,
0.12099855,
1.481186
],
[
-0.58697758,
-0.65249706,
-0.37260661
],
[
0.0343266,
1.0468038,
0.23848352
],
[
-1.00593155,
0.0387632,
1.38473542
],
[
-1.64740234,
1.78712208,
-0.42629715
],
[
-2.06375258,
-0.28957061,
1.59491331
],
[
-0.10774975,
-0.58516623,
0.20479846
],
[
-0.79124035,
0.39378527,
1.37974946
],
[
-0.57972698,
-0.70047878,
1.32862436
],
[
-1.23573625,
-0.63053845,
1.24688748
],
[
-0.03226226,
-0.98386079,
-0.75988474
],
[
-2.42219391,
0.53133685,
1.19601464
]
] |
[
[
0.04777978844915124,
0.000545926078713631,
-0.003775264175918251
],
[
0,
0.04701428607938904,
-0.0013461936543070047
],
[
0,
0,
0.04783508197849744
]
] | true
| null | null | null | null | null | 2.753142
| 1.460259
| null |
CO_1955297584043519221351847
|
1955297584043519221351847104321893357732982230195741162318137528733415177986253974541461777891171435527410974542753395619938708669728069199644590548292677
|
12564902137248819969707348365254231040966768005662627799998735633969477634178748681144204618154269649333368526897765168122268682387213849901931773899640966
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.428962179081,
0.044339967731999996,
0.1115114278
],
[
9.305004941923999,
0.035523004839,
3.1900584457279995
],
[
9.44246640199,
0.007078140629,
6.3153363120009995
],
[
9.383469296587,
3.1800791179519994,
0.026753292551
],
[
9.42630669508,
3.142014030564,
3.1520028084609995
],
[
0.009969877654999999,
3.1643352163659997,
6.414657083711
],
[
9.409702832483,
6.368597193956999,
9.387551748859
],
[
9.366959935199999,
6.153625841448999,
3.079558180875
],
[
9.416147815004999,
6.33942467043,
6.324739182396
],
[
3.053882202118,
9.436286022855999,
0.117502804514
],
[
3.1112255363459997,
9.442211248723,
3.180617774849
],
[
3.1139188208309996,
0.055188706639999995,
6.294867349915
],
[
3.116782207494,
3.1475329012279993,
0.081044237696
],
[
3.1453688235189996,
3.114032222283,
3.2484129429029998
],
[
3.0746157675919994,
3.1396515003139993,
6.333697897104
],
[
3.151558652774,
6.280370864300999,
0.014515385855999999
],
[
3.1386497874879997,
6.343601623911999,
3.1353516952589997
],
[
3.0297938436889997,
6.366565417942,
6.278074484897999
],
[
6.281485978579,
9.41354903173,
0.128436594511
],
[
6.290936099579,
0.063920618444,
3.1727836245399996
],
[
6.237845319801,
0.058562399837,
6.393592764001999
],
[
6.304506473335,
3.157653980819,
0.134220068563
],
[
6.216979452633,
3.181638387917,
3.259393983505
],
[
6.271260947657,
3.2231716697119994,
6.4152146408499995
],
[
6.2880254623109995,
6.318048496728,
0.12113165097799998
],
[
6.231362536794999,
6.349337847358999,
3.075626930539
],
[
6.209192552928999,
6.245084112487,
6.311990969167
],
[
1.614099567042,
1.4791801895249999,
1.589378050506
],
[
1.559799171776,
1.58629731106,
4.732025239176999
],
[
1.621905366988,
1.578160756879,
7.818831662858999
],
[
1.6406922075359998,
4.610232079728999,
1.5394814116259998
],
[
1.548175522946,
4.6512645051109995,
4.640661469348999
],
[
1.6718020058679999,
4.728519244286,
7.881797819081999
],
[
1.6235969386469997,
7.761100873669999,
1.4798889485999998
],
[
1.616131343057,
7.846274814242999,
4.587117083762999
],
[
1.55690743475,
7.874351123734,
7.857501557990999
],
[
4.728670446222,
1.5027487912989999,
1.576516435825
],
[
4.771403893384,
1.5800035304739999,
4.67828240105
],
[
4.728623195617,
1.568757886484,
7.816913288296
],
[
4.744858503494999,
4.696095879135,
1.5035426014629998
],
[
4.719995235144,
4.743044080262999,
4.684443879941999
],
[
4.846891459931999,
4.721081999059,
7.888885409832
],
[
4.8107352969859996,
7.867206832257999,
1.502106183071
],
[
4.764817159046999,
7.944357620101999,
4.737298406695
],
[
4.723189376042,
7.799260462268,
7.855847786816
],
[
7.928868871782999,
1.6100360150119999,
1.5003862610489997
],
[
7.967151311953999,
1.486551283905,
4.768020750066
],
[
8.021754111092,
1.610659722998,
7.796708929598
],
[
7.873292710182,
4.764930560499,
1.5243139674209998
],
[
7.907917953526,
4.683565018688999,
4.607586045849
],
[
7.938942700768999,
4.800274013039,
7.772752872862999
],
[
7.968115224296,
7.926279538628999,
1.5003862610489997
],
[
7.854194015640999,
7.912425661243,
4.75161534001
],
[
8.019816836287,
7.873982569014999,
7.786909154120999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_1_of_40_of_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_9460056982205926721238903
|
9460056982205926721238903725772132054199180423002774287615151328218888560339235930308617475303239395999070393344321558530056563322433346559809382268915635
| 2025-04-17T18:16:17
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -583.116193
|
[
[
-0.74526757,
0.40778095,
0.70525291
],
[
-0.32800661,
0.38142905,
0.6654746
],
[
0.55374834,
0.74219566,
-0.34900562
],
[
0.27280992,
0.32331161,
-0.3682042
],
[
0.7198253,
0.48407224,
1.42005549
],
[
-0.60048961,
0.97179364,
-0.77347685
],
[
-0.21623414,
-0.79285605,
-0.08344075
],
[
-0.64237175,
0.44850379,
0.38416001
],
[
1.41711517,
-0.03274101,
-0.40910282
],
[
0.52150157,
-0.73841126,
-0.50274002
],
[
-0.19891579,
1.71614072,
1.16820622
],
[
-1.23354851,
0.12701495,
0.06507314
],
[
-0.52637769,
-0.72854177,
-0.77599849
],
[
-1.072871,
0.61596809,
-0.28275164
],
[
-0.37675515,
0.43724531,
0.88301323
],
[
-0.02985725,
1.08537207,
-0.24689095
],
[
0.15530359,
-0.71287036,
0.01035555
],
[
-0.31487424,
0.75365739,
0.54823978
],
[
-0.32831312,
0.72960986,
1.60609642
],
[
0.29176809,
-0.58543646,
-0.64276455
],
[
0.27711329,
-0.08861391,
0.08826373
],
[
-1.30812852,
0.00799041,
0.37823811
],
[
0.34606172,
0.47132601,
-0.10673018
],
[
-0.79010105,
0.60508728,
1.51458522
],
[
0.42888708,
-0.13208892,
0.80785611
],
[
0.0226562,
-0.26257065,
1.02105299
],
[
-1.06995657,
0.21333676,
-0.40268982
],
[
0.13109836,
-0.53287766,
-0.31995018
],
[
-1.28734648,
-0.24947666,
0.49128607
],
[
-0.3167842,
-0.79734038,
-0.30689944
],
[
0.06562801,
-0.2403877,
0.64212565
],
[
-0.22454774,
-0.60768632,
-0.30631007
],
[
-0.16113818,
-0.42011237,
0.15995643
],
[
-0.84515868,
-1.39754562,
-1.28232711
],
[
-0.82735748,
0.55832005,
-0.50066372
],
[
0.65335225,
-1.19021933,
0.80347408
],
[
1.02308942,
-0.13862763,
-0.51171207
],
[
0.31543273,
-0.93936086,
0.54557795
],
[
0.52090053,
0.58008367,
0.13833163
],
[
0.14922848,
-0.44392201,
-0.2319121
],
[
1.00907073,
0.44124108,
0.45191707
],
[
0.70110087,
0.21566558,
-0.97451603
],
[
1.10743843,
0.62920467,
-0.20891073
],
[
0.67795509,
-1.77680263,
-1.22957346
],
[
0.12099315,
0.58287522,
-1.10026084
],
[
-0.03347307,
-0.33949019,
0.51870406
],
[
0.533017,
-1.06622122,
0.36390837
],
[
1.0561313,
-0.72843224,
-0.47808639
],
[
0.25445634,
0.57589077,
-1.15440569
],
[
0.40240105,
0.49773379,
-1.5939904
],
[
-0.72649702,
0.79423477,
-0.02044507
],
[
0.21661209,
-0.26367752,
-0.62985397
],
[
-0.07377954,
-0.0948328,
0.40273982
],
[
0.33345488,
-0.09594187,
0.00966854
]
] |
[
[
0.0407763283721984,
0.0004531273210299987,
-0.0008469415808367288
],
[
0,
0.03991594258070452,
-0.0007069632556705449
],
[
0,
0,
0.04096207568378469
]
] | true
| null | null | null | null | null | 2.26462
| 1.103258
| null |
CO_4493406308835156697608227
|
4493406308835156697608227861532230110933520946261679488466091445223118955613429341871209448117071054454109972654878483867842302979860322038715578080458707
|
13191903601385885047362244921424911337989980312833680070194551716097986209082438749993813189137603346951403566059216484865347771139139380941969795249463316
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.04185458590899999,
0.002570432912,
9.37726056709
],
[
0.023426849958999997,
9.428650325087998,
3.0990821308609995
],
[
9.410269839742998,
9.397427125303999,
6.274511789281
],
[
0.017813478084999997,
3.1388387899079997,
0.008996515192
],
[
9.410978598818,
3.113777069016,
3.0559612287379996
],
[
0.08988955095199999,
3.05248358421,
6.330437605358999
],
[
0.003487094649,
6.382706224609999,
0.027641603924999997
],
[
0.041807335304,
6.261253269517999,
3.1616608321229998
],
[
9.367205638346,
6.274549589765,
6.342297507214
],
[
3.111565740702,
0.073512491259,
0.019987005914999998
],
[
3.175958865196,
9.349732364617,
3.087930988081
],
[
3.2288606425539994,
9.445414839742,
6.301331232679
],
[
3.202513705206,
3.2174165460229998,
0.066462700993
],
[
3.2028822599249995,
3.1242194527209994,
3.153070672134
],
[
3.2063126538479993,
3.1117263927589995,
6.245292015149
],
[
3.1172169130599996,
6.2520772020269995,
0.019949205430999997
],
[
3.1390088920859998,
6.326667007079999,
3.1732372303479996
],
[
3.176261269068,
6.227327335128,
6.291285754055999
],
[
6.301699787398,
9.376892012371,
9.336190341224
],
[
6.272659565565,
0.036742070448,
3.157880783723
],
[
6.2913991555079996,
0.00047250605,
6.275513502106999
],
[
6.387591937166999,
3.1304848829439997,
9.403541353590999
],
[
6.27695937062,
3.1265536326079997,
3.1090331082739997
],
[
6.362019909740999,
3.0883940440099997,
6.181125693558999
],
[
6.272187059515,
6.271393249350999,
9.402019884109999
],
[
6.296880225688,
6.323557917271,
3.0931758052359997
],
[
6.3539589565279995,
6.2437327451839995,
6.326156700545999
],
[
1.5534297902219998,
1.6486492094179999,
1.5953316267359998
],
[
1.6800047108959997,
1.5752028690059998,
4.6827239579199995
],
[
1.6081365406909998,
1.6710837966719998,
7.907105243119999
],
[
1.550084447388,
4.786098831538999,
1.5487425302059998
],
[
1.564240728646,
4.755319787442,
4.749602464236999
],
[
1.585758654163,
4.7897276780030005,
7.868558199560999
],
[
1.5942921134259997,
7.986495709641,
1.6592900456639998
],
[
1.6257137657509997,
7.837108196872999,
4.792959619385
],
[
1.5156104059799997,
7.994877966968,
7.833621102224
],
[
4.662207745229,
1.5811375449939997,
1.578699413776
],
[
4.728538144528,
1.6405032051159998,
4.664523024874
],
[
4.691814974322,
1.5289728770739999,
7.858635572510999
],
[
4.718662768083,
4.767482093168999,
1.6132585062729998
],
[
4.672262673973,
4.7307305726,
4.703145669401
],
[
4.702106156090999,
4.668473175452,
7.946247644302
],
[
4.643269702744999,
7.833243097383999,
1.605651158868
],
[
4.708588939097,
7.995577275922,
4.853081289186999
],
[
4.677025534957,
7.793023382408,
7.982885763419
],
[
7.854005013220999,
1.574947715739,
1.5030228448079999
],
[
7.8697300145649995,
1.6230771819919998,
4.660298820786999
],
[
7.8083042280649995,
1.595983685085,
7.867547036613999
],
[
7.8459818604919995,
4.711688578785,
1.683368953972
],
[
7.853381305234999,
4.689348492741,
4.856936938555
],
[
7.944943527604,
4.661262733129,
7.930229689207
],
[
7.838743067805999,
7.906434284528999,
1.60226801555
],
[
7.870580525455,
7.88149541521,
4.691947276015999
],
[
7.827988830108,
7.871799591063999,
7.867499786008999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_32_of_40_of_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_2959329170666084690014881
|
2959329170666084690014881911592644413963718222283189052993107469173553633455281436082423525153101697161756095248469849543409718157965696790855153349722850
| 2025-04-16T18:44:19
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.157473
|
[
[
0.08251409,
0.13162481,
-0.20639566
],
[
-0.08345588,
-0.03504438,
0.27357801
],
[
-0.14771366,
0.08750177,
0.05077566
],
[
-0.14514569,
-0.04188894,
0.29335824
],
[
0.00705872,
0.0475618,
-0.11414247
],
[
-0.16081572,
-0.08539294,
-0.16918629
],
[
0.16739504,
-0.02228153,
-0.03368963
],
[
0.18791566,
0.0210469,
0.04281106
],
[
-0.10682555,
-0.10918477,
-0.049418
],
[
0.05158784,
0.14925725,
0.06743088
],
[
0.08934679,
0.09632764,
-0.14081414
],
[
-0.06065166,
-0.15471489,
-0.04996247
],
[
0.10629308,
0.05808837,
-0.11673568
],
[
-0.0901811,
-0.03865491,
0.04668752
],
[
0.15589365,
0.15535495,
-0.04640434
],
[
-0.29107719,
-0.00035972,
-0.11391001
],
[
-0.09877632,
0.07195091,
-0.08548041
],
[
-0.18645078,
-0.04715769,
0.13412376
],
[
0.0553444,
-0.16516396,
0.00667401
],
[
-0.00827999,
0.11338475,
-0.07773433
],
[
0.06914329,
0.07693881,
-0.0023724
],
[
-0.04366192,
-0.03572087,
0.03774932
],
[
0.0409894,
0.12226648,
0.02727843
],
[
0.00704768,
-0.092453,
-0.10370538
],
[
0.18885086,
-0.06511299,
0.00253538
],
[
-0.25982583,
-0.15592436,
0.04566421
],
[
0.29271524,
0.14395688,
-0.03198136
],
[
-0.10347173,
0.10572872,
-0.00316954
],
[
-0.10247738,
0.08481608,
-0.14932881
],
[
-0.04961357,
-0.12622259,
0.11864998
],
[
-0.06325275,
-0.0795154,
0.24865171
],
[
-0.20624959,
-0.06877329,
-0.03327814
],
[
0.07818059,
0.24397645,
-0.13680847
],
[
-0.03794505,
-0.13572359,
-0.02432266
],
[
0.09291775,
0.06401973,
-0.19803208
],
[
0.23155812,
-0.17355503,
0.10583012
],
[
-0.07968704,
-0.10304157,
-0.00821844
],
[
-0.03722524,
0.12342945,
0.09718143
],
[
0.01914019,
0.03397767,
0.10610152
],
[
0.08856935,
-0.11718677,
0.02864723
],
[
0.09864253,
-0.26787717,
0.00251341
],
[
-0.17285125,
0.01769087,
-0.04349917
],
[
0.1224619,
0.05102311,
-0.06520136
],
[
-0.34751289,
0.08807439,
0.23384854
],
[
-0.08936211,
0.03950924,
-0.01935482
],
[
0.13133562,
-0.15893328,
-0.00915466
],
[
0.10568375,
0.11922686,
-0.05068444
],
[
0.01504089,
0.13935819,
0.07667403
],
[
0.13193564,
0.05484463,
0.01733038
],
[
0.2095236,
-0.09346488,
0.10967516
],
[
0.07022223,
-0.01885013,
-0.09931359
],
[
-0.13129668,
0.10607137,
0.02895117
],
[
0.37471708,
-0.13896127,
0.07275194
],
[
-0.1682184,
-0.01584815,
-0.09317434
]
] |
[
[
-0.03502593863339439,
-0.000031326134302808076,
0.00016334029382436487
],
[
0,
-0.10076382834708258,
0.00002607078361881437
],
[
0,
0,
-0.035083397966407276
]
] | true
| null | null | null | null | null | 0.428027
| 0.199715
| null |
CO_2126039655289614808701153
|
2126039655289614808701153043972514788021315308201488817210640828371970876738402895177272380993659841550161654633211275596445516139807913453218948438758601
|
1329570254018313307976742093634120061560896531605952638579579620157472755655528027588425965229159145219616669290259380401539889997987520915127639589936719
|
[
[
9.502866,
0,
0
],
[
0,
9.882981,
0
],
[
0,
0,
9.502866
]
] |
[
[
9.493011527958,
9.870409848167998,
0.011327416271999999
],
[
0.006157857167999999,
0.002362032459,
3.148166465676
],
[
0.012401240129999998,
9.873414274392,
6.328566652824
],
[
0.010633707053999998,
3.292001205138,
9.484012313855999
],
[
0.00280334547,
3.2889671299709997,
3.1780149677819995
],
[
0.010861775837999998,
3.3019434840239996,
6.34530119985
],
[
9.489514473269999,
6.585633102140999,
0.00408623238
],
[
9.494256403404,
6.58275715467,
3.1669346260259994
],
[
0.004874970257999999,
6.596968881347999,
6.342763934628
],
[
3.159484379082,
9.862730771931,
9.502333839503999
],
[
3.1640267490299996,
9.86568578325,
3.1843628822699994
],
[
3.1799345467139997,
0.008499363659999998,
6.3422127684
],
[
3.1643878579379994,
3.279242276667,
0.012695828975999999
],
[
3.1768081037999996,
3.2956381421459997,
3.16991852595
],
[
3.1620976672319996,
3.2789655531989994,
6.341747127965999
],
[
3.1818256170479997,
6.583083293042999,
0.009559883196
],
[
3.1763329604999995,
6.580988101070999,
3.176912635326
],
[
3.18089433618,
6.592086688734,
6.333023496978
],
[
6.327492828965999,
0.021703026275999997,
0.0027273225419999995
],
[
6.338002998762,
9.871793465507999,
3.17082129822
],
[
6.336843649109999,
9.867543783678,
6.337974490164
],
[
6.339428428661999,
3.301923718062,
9.500670837953999
],
[
6.332348793492,
3.2816734899929996,
3.167903918358
],
[
6.3347150071259986,
3.295687557051,
6.341433533387999
],
[
6.321030880085999,
6.59916290313,
0.0015774757559999999
],
[
6.35708475369,
6.5983129667639995,
3.1606722373319998
],
[
6.317096693562,
6.571678332968999,
6.339751526105999
],
[
1.593041450508,
1.637224515441,
1.5873967481039999
],
[
1.59272785593,
1.6333108549649997,
4.763207050974
],
[
1.587463268166,
1.652908806288,
7.9150226171939995
],
[
1.5833485271879997,
4.94959454442,
1.5676497925559998
],
[
1.5960158475659998,
4.9432299046559995,
4.755072597678
],
[
1.5822747033299998,
4.922139623202,
7.927984526417999
],
[
1.5868265761439997,
8.244076377789,
1.5914449690199999
],
[
1.57471992486,
8.222304170646,
4.769355405276
],
[
1.571165852976,
8.250006166389,
7.9179114884579995
],
[
4.756593056237999,
1.6555277962529997,
1.580782753368
],
[
4.755595255308,
1.6329847165919997,
4.739126788529999
],
[
4.750368679008,
1.640317888494,
7.907211261342
],
[
4.7428804206,
4.953686098553999,
1.584640916964
],
[
4.7436501527459995,
4.963974281775,
4.750710782183999
],
[
4.761306477773999,
4.9330207852829995,
7.923613208058
],
[
4.744239330437999,
8.234648013914999,
1.5850780487999998
],
[
4.772614888314,
8.22590157573,
4.731933118968
],
[
4.7572962683219995,
8.230289619294,
7.9170182190539995
],
[
7.913901279005999,
1.662742372383,
1.5830919498059997
],
[
7.914756536945999,
1.6382424624839997,
4.75589934702
],
[
7.921380034548,
1.631205780012,
7.912323803249999
],
[
7.906802638104,
4.931538338133,
1.581058336482
],
[
7.903305583415999,
4.95255943872,
4.745892829122
],
[
7.915412234699999,
4.942656691757999,
7.9239172997699985
],
[
7.9285261897799995,
8.227423554804,
1.5800035183559997
],
[
7.892453310443999,
8.249274825794998,
4.746472503948
],
[
7.928621218439999,
8.233689364758,
7.927309822931999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_2_strain_0.0400"
] | 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_2980792241527560155277216
|
2980792241527560155277216886449099726214087157876931022091916547461185305462125391736304600523181320412509771163664408738048447589794260019680567912532551
| 2025-04-16T18:26:37
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -546.429317
|
[
[
-0.81498684,
3.33924857,
1.33650271
],
[
3.88262017,
5.3424216,
1.70882456
],
[
0.78343213,
1.63893649,
0.89176157
],
[
0.1228503,
-3.50072141,
-0.14277951
],
[
-4.27402555,
0.49420508,
-4.29121154
],
[
0.23944778,
0.84934664,
-1.33221862
],
[
1.96130917,
3.25277936,
0.75448445
],
[
4.26174734,
-0.70906752,
-0.27059615
],
[
1.90197937,
-3.84366876,
2.70070106
],
[
-0.00136333,
1.0266054,
2.6457621
],
[
-2.76439134,
-3.46234696,
-1.04197191
],
[
-0.37552851,
-0.59374373,
-1.38750916
],
[
0.37003132,
-0.72089715,
-0.36776019
],
[
-0.18033914,
0.66898317,
-1.41347029
],
[
-0.18828401,
-1.65908531,
-1.52058482
],
[
1.08683156,
0.86407799,
2.50543452
],
[
0.98924072,
-0.08130304,
-0.52026127
],
[
-1.47823216,
0.98918034,
-1.03687635
],
[
1.70667625,
5.32936189,
3.98612049
],
[
-3.3594781,
0.69984824,
-1.44085766
],
[
1.82388644,
-1.73677189,
-1.72183005
],
[
1.59587576,
-0.85695824,
-1.9857923
],
[
0.40305728,
1.43185847,
-4.12005916
],
[
2.62326409,
0.09371146,
2.19867223
],
[
-0.23707797,
-2.36499851,
0.77310467
],
[
0.9905305,
1.2519843,
0.15427526
],
[
-0.03631913,
1.01079332,
-1.89257585
],
[
1.09674667,
0.45004524,
-0.56274112
],
[
4.68509282,
2.13749036,
-0.17435687
],
[
-3.50600735,
-1.77261159,
-1.14288365
],
[
0.32358182,
1.07038552,
0.73900988
],
[
0.75853573,
-1.40445727,
2.29790709
],
[
-0.28861642,
-0.09377844,
-0.54561816
],
[
1.5646582,
-0.07876244,
0.01182791
],
[
-0.04194504,
1.87924051,
0.32860936
],
[
-0.33581869,
-1.87115322,
0.56198431
],
[
1.43367926,
2.69447259,
0.65730704
],
[
2.14633045,
0.86505339,
1.95183359
],
[
0.43969016,
1.82328938,
0.35575461
],
[
-2.69727785,
1.61806498,
0.72221219
],
[
-3.92946952,
-1.0726582,
0.45826543
],
[
-1.31567065,
-4.03922902,
-3.57196747
],
[
0.48678845,
-0.07978156,
-1.03715576
],
[
-0.37174741,
-0.75790958,
-1.07226732
],
[
-1.50577303,
0.18209765,
-0.46434942
],
[
-0.17781493,
0.52040467,
-0.35752014
],
[
-0.01320285,
-0.65462093,
0.42136117
],
[
-1.63598551,
-1.4263811,
-2.07739708
],
[
-1.63097146,
-0.53694647,
2.92524182
],
[
0.44208118,
0.84042642,
1.57125197
],
[
-2.02455166,
-1.878571,
-0.68925059
],
[
-1.31988258,
-3.5691987,
1.07686404
],
[
-3.61520389,
-3.59869096,
2.44678836
]
] |
[
[
0.09556033212090671,
0.0005932804084517073,
-0.004331788337127632
],
[
0,
0.09866423460920845,
0.006662193082476916
],
[
0,
0,
0.09313179212757117
]
] | true
| null | null | null | null | null | 6.870517
| 2.924813
| null |
CO_6476755901096153694236253
|
6476755901096153694236253243183829675725926302104601766204660818975910293246641428440425520792573733835643784581351482225288966000312566121865800524090150
|
6737971406772901501448628482348712074143304525906622956778129991318390646873485111967805144201006625778920308846491823247084528854177310605790454013611736
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
1.4463504691709999,
0.9700927211339999,
1.314275578075
],
[
9.288032524607999,
9.101383184737,
6.315033908128999
],
[
9.289572894330998,
2.97877264041,
0.02324729766
],
[
0.19542850228,
3.332547370166,
3.1341987804969995
],
[
0.375245404668,
3.3481684201789994,
6.626368144473999
],
[
9.357490913958,
6.088212103887,
0.19086409383699998
],
[
9.367819896211,
6.037512204721999,
3.0755513295709997
],
[
1.362783049168,
7.932677270546,
4.626353986155
],
[
1.409731250296,
1.8054739674129998,
7.864740350677
],
[
2.9137369076879995,
9.327571830872,
3.0558383771649997
],
[
3.154837844761,
0.22746441247,
6.553120256603
],
[
3.147693553285,
3.2278683798489998,
0.250399856137
],
[
3.093128554631,
3.0496957985149997,
3.3844096342139998
],
[
3.2417600577189996,
3.1959742214739997,
6.573513617721
],
[
3.2667556277639997,
6.548659799490999,
0.27500797122099996
],
[
3.1503962878909997,
6.221288707809,
3.205206989691
],
[
3.0934687589869996,
6.372377242357,
6.332308729317
],
[
6.291096751635999,
9.43377229067,
0.175025691041
],
[
6.204637594607,
9.211203040877999,
2.956139600615
],
[
6.909106314673,
8.956767983074,
5.945789330295999
],
[
6.170173003319999,
3.318835244595,
0.418725411389
],
[
6.177629148788999,
2.9574815177969995,
3.526435502723
],
[
6.206404767233999,
2.888816938611,
6.811713367646999
],
[
6.118603693022999,
6.383074779328999,
9.341661961283
],
[
6.733362414436,
6.953852637607999,
3.7114499716609997
],
[
6.252200053599999,
6.0764467032419995,
6.285558980729999
],
[
3.2104801572089996,
9.311733428076,
0.154774081738
],
[
1.362575146506,
1.4662335237549997,
4.8590726659009995
],
[
8.871650743226999,
9.260201918262998,
0.015734451465
],
[
1.9236382803969998,
4.874088908169999,
1.6504352822869999
],
[
1.6603390090949999,
4.661621837726999,
4.752588702473
],
[
1.5581076001169998,
5.153736888801999,
7.774179841133999
],
[
1.38264720351,
7.812679634088,
1.658637987315
],
[
8.79116406267,
9.170945525418,
3.5293461399909996
],
[
1.5988943223529999,
7.693589209245999,
7.940549221338999
],
[
4.640500817292,
1.731299967684,
1.6588836904609998
],
[
4.485055776963,
1.1185541220439998,
4.713266748991999
],
[
4.522969662415,
1.5259488383539999,
7.998072107866
],
[
4.765799971630999,
4.6745685034969995,
1.842452290886
],
[
4.953290372271,
4.490895951741,
4.817775637131
],
[
4.939616047183999,
4.823880415297,
7.969135837364
],
[
4.683168113607,
7.984114279148999,
1.914339361333
],
[
4.5163829280779995,
7.88536996482,
5.018997063584
],
[
4.83402039513,
8.014657070220998,
7.975949374604999
],
[
8.043924094958,
1.670488439049,
1.821803776501
],
[
7.962964908350999,
1.6897383355259998,
4.958421787973999
],
[
7.777251130459,
1.552229624855,
7.973520693508
],
[
7.812830836024,
4.791239697362999,
1.8191010418949998
],
[
7.983433870437,
4.512309925926999,
4.596595555126
],
[
7.882969634085999,
4.597795720493,
7.787731314648
],
[
7.897125915343999,
7.788468424085999,
1.581553350318
],
[
8.90276999168,
6.850250961084999,
5.507662820494
],
[
8.147431270271,
7.725927523308,
7.814323955142
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_8_of_12_of_Vacancy_AIMD_NVT_simulation_at_6000_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_9532892113410650591138006
|
9532892113410650591138006011150848032869314219741173427340851077988451628623384702293865525772212687712986498007639196821788461083161287564621531622222217
| 2025-04-16T16:09:56
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -581.794184
|
[
[
-0.03259151,
-0.24755972,
0.45245518
],
[
-1.16567206,
0.69846752,
1.42868539
],
[
-2.07128571,
-0.58311311,
-0.17245247
],
[
-0.29796806,
-0.7114194,
0.37244842
],
[
-1.2359231,
-0.20669776,
0.18813914
],
[
-0.01379392,
0.19636972,
0.79261341
],
[
-1.36625383,
1.01537604,
-0.09993611
],
[
-0.28792582,
-0.21071651,
0.99779764
],
[
-1.67866637,
0.42383623,
1.00830735
],
[
-1.7323478,
1.20779514,
1.35079947
],
[
-0.45671456,
-0.47639543,
-0.35369376
],
[
-0.10023266,
0.36857154,
0.89712241
],
[
-0.34004512,
0.60911325,
1.98706
],
[
0.4147365,
-0.96073731,
0.65432374
],
[
0.36846425,
0.39919511,
0.36001296
],
[
-0.79350328,
0.33448958,
0.02193537
],
[
-0.77540836,
0.50658994,
-0.2497565
],
[
-0.56764094,
-1.43976051,
0.89516154
],
[
0.27538762,
-0.95205053,
-0.70795129
],
[
-1.54982092,
0.22734565,
1.2098317
],
[
-0.55490808,
0.53817142,
1.3939971
],
[
-0.62655927,
1.69568756,
-0.04704234
],
[
-2.24981781,
-0.12708517,
1.4509769
],
[
-2.27928903,
0.53298828,
-0.09875097
],
[
-1.27179393,
0.0666966,
-0.15201819
],
[
-1.77908896,
0.97308216,
-0.24675616
],
[
-1.05471088,
-0.27082371,
0.71104546
],
[
1.0830653,
0.41415141,
-1.15173056
],
[
1.08643077,
-0.50385332,
-0.83969508
],
[
0.88828365,
1.23083658,
0.78670755
],
[
1.29553354,
-0.69476495,
-1.03990458
],
[
0.43692326,
-0.22925299,
-0.76476592
],
[
1.25671478,
-0.27073813,
-1.39887866
],
[
1.74984871,
1.06847709,
0.03137417
],
[
0.83153345,
-0.21804225,
-1.07038826
],
[
0.34738308,
-0.57700973,
-1.61980951
],
[
0.04108995,
0.17420608,
0.46867557
],
[
-0.01511582,
0.37472472,
-1.25352089
],
[
0.04851059,
0.02524956,
-1.28800253
],
[
1.19757903,
-0.54733622,
-0.8035927
],
[
0.48271768,
-1.25413566,
0.49410266
],
[
0.05976436,
-0.54623508,
-0.06600182
],
[
0.29243,
-0.15104202,
-0.24776979
],
[
1.5255867,
1.23723624,
-0.10266539
],
[
0.78822083,
-1.73236,
-0.05430635
],
[
1.40012073,
-1.05609881,
-1.40063557
],
[
2.23412922,
0.60268611,
-1.13120764
],
[
0.78470903,
-0.25263846,
0.04526397
],
[
0.30680996,
-0.5019589,
-0.35404869
],
[
1.35508651,
-0.48784082,
0.14320783
],
[
1.09870121,
-0.49082361,
0.01997191
],
[
0.47001232,
0.24132703,
-1.05239035
],
[
1.19058289,
0.66021948,
-0.60624989
],
[
0.9867219,
-0.12239993,
0.21190516
]
] |
[
[
0.0477378205417888,
0.00008235047140690372,
-0.004265622098884143
],
[
0,
0.048125212288705,
-0.0014299609482854839
],
[
0,
0,
0.04716298379280408
]
] | true
| null | null | null | null | null | 2.680143
| 1.455704
| null |
CO_4016642528914396933841404
|
4016642528914396933841404950099562979760214771111398653099854070759462382807850654417641086183894879058156505183192679461292964911660848288930233313825561
|
1539358324218882552965245638788072405888095034908967893382889963799567940883446476463866944234413359405821059524255479296505932208319439044377716448200747
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.422498296316999,
0.016093556063,
9.42564518661
],
[
0.08380367302799999,
9.385340420544999,
3.068199135433
],
[
0.11079321860399999,
0.016386509814,
6.309420536255
],
[
0.004432106749,
3.183396110423,
9.427232806938
],
[
0.07862500671999999,
3.155234749843,
3.163541406202
],
[
9.436125370799,
3.1450947700099996,
6.258078028861999
],
[
0.08692221295799998,
6.237212161693999,
0.001559269965
],
[
0.028473214573,
6.300046016223,
3.119352640406
],
[
0.123957237157,
6.285889734965,
6.269569375998
],
[
3.252712747958,
9.358520977147,
9.382042328315999
],
[
3.1974106398659994,
0.051871714168999994,
3.15473389343
],
[
3.1760155659219995,
0.010914889754999999,
6.226675276779
],
[
3.1597424575599997,
3.0762978891299997,
9.275926919606999
],
[
3.140322458905,
3.221867553014,
3.080578793943
],
[
3.1395286487409995,
3.1501600348659995,
6.245707820472999
],
[
3.2421947632849997,
6.255592647038999,
9.449024785964
],
[
3.1957852190539997,
6.28546447952,
3.1556883556509994
],
[
3.2094878945039995,
6.417369268437999,
6.268624363898
],
[
6.293326980191999,
0.051210205699,
0.043801310834999996
],
[
6.404044597828,
9.407718307072999,
3.0677833301089996
],
[
6.32373746957,
9.387910853456999,
6.18916774653
],
[
6.330371454512,
3.060591788028,
9.439782567625999
],
[
6.427698250690999,
3.166905649278,
3.0637197780789998
],
[
6.416821161419999,
3.117330314512,
6.299904264408
],
[
6.400841006808999,
6.305101830957999,
0.007408894863999999
],
[
6.412974962173,
6.226609125932,
3.1551213483909994
],
[
6.376790448864,
6.309581188312,
6.259382145559999
],
[
1.492391458683,
1.5410123312279997,
1.6352111373559999
],
[
1.4777626713749998,
1.630826281212,
4.770411630679
],
[
1.510167136284,
1.491805551181,
7.829812703460999
],
[
1.4921741059,
4.746918629873,
1.670790842921
],
[
1.5494040386759997,
4.759279388141,
4.814411394055
],
[
1.4972015702719998,
4.725051049879,
7.978425306306999
],
[
1.4752772895519999,
7.79200276934,
1.593630604956
],
[
1.5162246638449999,
7.913994381328999,
4.803364202606
],
[
1.5533258388909998,
7.897390518731999,
8.021782461455
],
[
4.684906935871,
1.5840670825039997,
1.5639950255
],
[
4.692089027831,
1.5780095549429998,
4.795293799272
],
[
4.7205055416779995,
1.5966357434339997,
7.931070749976
],
[
4.633148623154,
4.743214182440999,
1.6029295240199999
],
[
4.687335616967999,
4.793337624225,
4.695302068970999
],
[
4.720533892041,
4.795671804112,
7.857567708838
],
[
4.704704939366,
7.877412962938,
1.5968814465799999
],
[
4.620126356416,
7.811139264364999,
4.689575295645
],
[
4.696143129739999,
8.007777382133,
7.851491281034999
],
[
7.811101463880999,
1.6430263874229998,
1.6752796503959997
],
[
7.734564933902,
1.506585540425,
4.794008582816
],
[
7.822630611500999,
1.584936493636,
7.894413730617
],
[
7.862198268128,
4.747410036164999,
1.573397895895
],
[
7.8199373270159995,
4.733612859505,
4.721819108497
],
[
7.806092899750999,
4.764694307474,
7.872470549655
],
[
7.848495592677999,
7.859145879044999,
1.635645842922
],
[
7.817121190957999,
7.817565346645,
4.764562005779999
],
[
7.806962310883,
7.899998752128,
7.8872599890199995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_18_of_40_of_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_3039596737679599043757320
|
3039596737679599043757320635401913352900669033387576727576081916264879856863822991597385446679899871677971774623664801167295896221843321997506728165090536
| 2025-04-16T18:43:09
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -519.005068
|
[
[
0.24991359,
-0.74974682,
0.63313723
],
[
-0.03604728,
0.47883393,
0.23879115
],
[
2.66909252,
0.25324118,
-2.87379894
],
[
1.71609061,
-0.20805438,
-1.1083766
],
[
2.35419805,
-2.08487799,
2.37437985
],
[
-1.57271892,
2.49286264,
-6.20923792
],
[
3.09776208,
0.06875298,
-0.65886747
],
[
0.9573555,
7.40834521,
-2.703825
],
[
1.73452095,
5.27605941,
3.31141278
],
[
-2.0632104,
9.31154944,
-2.37733214
],
[
1.40628936,
-2.8424492,
-0.94514438
],
[
-1.21010595,
0.62123043,
-0.75487844
],
[
0.71672425,
2.6139678,
-0.3922021
],
[
0.5879604,
0.25900657,
3.36475676
],
[
-0.55967747,
5.31307559,
-0.23050219
],
[
-3.02588306,
-2.72166055,
-2.42167875
],
[
-2.05392606,
0.42826893,
-2.32663296
],
[
1.84459219,
-3.20080157,
1.37140892
],
[
4.3661687,
-8.07371454,
-6.72097029
],
[
-0.60582508,
-0.5753345,
2.38172136
],
[
0.99922335,
0.60206959,
0.91749168
],
[
-1.79594668,
-1.97587284,
-3.35186744
],
[
-1.80833105,
-1.74918466,
2.83226883
],
[
-2.05428332,
-2.04862993,
3.13176142
],
[
-2.99366452,
-3.70672694,
2.29424458
],
[
-1.25746404,
3.35291339,
-4.89178161
],
[
0.28457627,
-2.31499381,
1.20067177
],
[
3.0617223,
-2.31395964,
0.94700277
],
[
-4.67428466,
7.29193463,
8.18120902
],
[
-1.81966596,
0.22794452,
0.33157069
],
[
-2.65442879,
-3.58018996,
-1.3743163
],
[
-1.98547397,
5.91104478,
1.3002241
],
[
-3.99016802,
1.95192456,
3.73750955
],
[
2.76066684,
0.03105428,
2.55649265
],
[
1.89036063,
-7.75116618,
-2.67905605
],
[
-0.34362581,
3.7955441,
-5.67497531
],
[
0.80659495,
0.52103434,
-3.092497
],
[
0.61565726,
0.08846199,
-2.57103252
],
[
-0.04149957,
-1.30405144,
3.15164688
],
[
-0.05231415,
-0.43560604,
0.40271599
],
[
-2.13636469,
2.15048687,
1.35376592
],
[
0.65381232,
-0.40193106,
-0.02843075
],
[
2.16997034,
-4.48834121,
4.90218372
],
[
1.20240947,
2.50496995,
-0.98093567
],
[
-2.65160634,
-3.49179961,
-3.42033448
],
[
-1.31805761,
-1.92868356,
-0.70374406
],
[
-0.48217788,
-0.08592386,
1.31982619
],
[
0.77263438,
-3.32717047,
1.32048543
],
[
0.25830959,
3.13303664,
1.36088546
],
[
-0.2899829,
1.78055368,
3.56634178
],
[
3.21661785,
-4.2158521,
-1.27265614
],
[
4.37977192,
-0.34663146,
2.34505709
],
[
0.11724227,
-0.92046246,
-0.97010525
],
[
-1.41350377,
-1.02435068,
-0.0937838
]
] |
[
[
0.23071194224231686,
-0.006099608415906303,
-0.005737326260203534
],
[
0,
0.26641726914406366,
-0.024128088937346703
],
[
0,
0,
0.25414678676105174
]
] | true
| null | null | null | null | null | 11.914421
| 4.206635
| null |
CO_8414193192717018493058531
|
8414193192717018493058531212311039351166902539316703232309335586845781073829057842196241488433832557595258160555699225405099009432715768458101642160075854
|
9023482194276653798197759691096534012821161898234178830950975934378629340427961670512171384569680776415187322936250963096375653665682373494903542941344670
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.011342431849,
0.738706508449,
8.531351886017
],
[
6.559754241545,
3.7954520972299997,
8.835078774957
],
[
4.27476223435,
7.845008498028999,
2.2058188934569998
],
[
6.236881407458999,
0.457754411119,
0.483572141691
],
[
0.41106136325799997,
8.261758834129,
7.130106844379
],
[
8.862814880092,
5.856636888782,
8.547511592927
],
[
1.468388151343,
8.294040447465,
1.041082030086
],
[
7.697199155468,
3.8661673526729996,
3.606978884006
],
[
5.040392137527999,
8.693147407658,
6.413078913503999
],
[
7.799742418438999,
8.670741170766998,
6.131607059519
],
[
5.513039939343,
7.611335356061999,
4.451110942331
],
[
1.523028750965,
1.6716886044159998,
0.6753056466599999
],
[
5.812542624195999,
3.9740877344929997,
5.588744858674
],
[
1.712910032218,
0.749989952923,
2.77389401713
],
[
1.8171070663639999,
5.223526032386999,
8.801341842987
],
[
2.658621441172,
7.569528020757999,
3.9498009235229996
],
[
3.2927340103929996,
7.205509359838,
6.666294905699
],
[
1.8378311817169999,
3.6175063187999994,
6.125086476028999
],
[
9.345196306537,
2.406369361319,
4.364784086996
],
[
0.22204004301599997,
8.751199500960999,
3.959279394886
],
[
4.669248085373999,
5.454468089384999,
9.040212551504
],
[
5.904936457212999,
2.662297538241,
3.0532962946159996
],
[
8.535226435627,
4.301345424722999,
0.9601606439629999
],
[
3.336043914936,
2.975531248907,
3.4229283274099997
],
[
7.967397015099999,
7.356418342086999,
2.759038426918
],
[
4.497104681238,
3.0373633906099995,
1.332854515961
],
[
5.128316063312,
1.7510979711789998,
8.204708453652
],
[
2.989318975446,
3.2390667732339997,
8.635444968832
],
[
8.682837325647,
3.734149162303,
5.8260090466209995
],
[
4.041334795529,
0.657388217244,
1.318547032767
],
[
0.367931011014,
3.4418191192889998,
8.501716306560999
],
[
2.426913924373,
9.080829171562,
5.610801441088
],
[
6.9613087830769995,
0.055708463294999996,
2.774564975721
],
[
3.2277833287599997,
7.739866451782999,
8.930052491006998
],
[
7.923775256563999,
6.764538363614999,
5.218337915957999
],
[
1.1231468808499998,
4.679265213633999,
4.18621460058
],
[
2.5113507555079995,
0.434667765516,
8.349210253863
],
[
8.762369543982999,
9.136972340423,
1.3439962086200001
],
[
3.895982484428,
5.413832569085,
3.7668087804789994
],
[
6.193618753521,
6.085981875331,
6.924415510692999
],
[
6.942937747853,
6.340634285918,
0.425605099477
],
[
5.849643799242,
5.4475411506919995,
2.3864957568559997
],
[
6.49894271291,
1.717635092718,
4.9072871832430005
],
[
4.229826908995,
0.40330281391699996,
4.106493379823999
],
[
4.120196055274,
2.505860235207,
6.331514919152999
],
[
7.491441670934999,
2.1416620219879996,
7.3282286311439995
],
[
3.0268737562999997,
5.786904445923,
1.5126997687119998
],
[
0.6756742013789999,
1.510856995117,
6.40444150291
],
[
0.8053676619829999,
5.836290778269,
6.1618285464769995
],
[
6.978026047126,
8.033992017787,
8.147440720392
],
[
3.571985085943,
5.097555919457,
6.818224501016
],
[
0.061378535894999996,
6.383027528724,
1.3286019615109999
],
[
8.377324363838,
2.104192292223,
1.7348721134219998
],
[
1.5553009141799998,
3.855989572356,
1.843501254317
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_13_of_40_of_AIMD_NVT_simulation_at_6000_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_9661829350991421658375280
|
9661829350991421658375280370251340136501460237174189232588220929221901497356377851989877095864485125094016997050905883371480426511822167008123497431266969
| 2025-04-16T16:04:42
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.471199
|
[
[
-0.0269093,
0.03834812,
0.11892991
],
[
0.02632292,
-0.20062982,
0.02797346
],
[
-0.03170453,
0.19285886,
-0.17943352
],
[
0.05607397,
-0.13762497,
-0.06430809
],
[
0.09951172,
0.02715249,
0.08472123
],
[
-0.0167904,
-0.11134874,
-0.15939608
],
[
0.1132267,
-0.06564082,
-0.09566803
],
[
0.19369073,
0.2306335,
-0.10542906
],
[
0.19653252,
0.08423131,
0.29110703
],
[
-0.0185895,
0.1005751,
0.19541548
],
[
0.03090928,
-0.16061416,
-0.11947053
],
[
-0.16194697,
-0.06587951,
-0.08457516
],
[
-0.16832484,
-0.02875291,
-0.32519364
],
[
0.00781183,
-0.1194718,
0.21936574
],
[
-0.02511762,
0.05537675,
-0.02056666
],
[
0.10645609,
0.10715732,
-0.18199848
],
[
-0.16353076,
0.11170348,
-0.00036777
],
[
-0.07482322,
0.09956085,
0.00104835
],
[
-0.16652481,
-0.10198513,
0.0208545
],
[
-0.12924195,
-0.09196664,
0.2325955
],
[
-0.10088731,
0.06788595,
-0.29137136
],
[
0.01084172,
-0.08759305,
-0.00587346
],
[
-0.02339101,
-0.07970159,
-0.06006616
],
[
-0.04199881,
0.11947089,
-0.02256763
],
[
-0.0530681,
0.15490536,
0.17832944
],
[
0.05149908,
0.16825705,
-0.0222162
],
[
-0.15992945,
-0.29814463,
0.08474459
],
[
-0.13850159,
-0.30145339,
-0.13047349
],
[
0.15375528,
-0.01911736,
0.12424566
],
[
0.1582809,
0.23594814,
0.09648039
],
[
-0.34174951,
0.05182507,
0.07104053
],
[
0.02794925,
0.09107045,
-0.04471946
],
[
0.06975021,
0.06373422,
-0.08554203
],
[
-0.07763867,
0.11371805,
0.26688436
],
[
0.01881827,
-0.09014531,
0.16425353
],
[
0.02544453,
-0.17380916,
-0.28885233
],
[
0.14417647,
0.10314745,
0.08781923
],
[
-0.05426209,
-0.11403875,
0.0128825
],
[
0.04710402,
-0.07082595,
0.13252298
],
[
0.04862899,
-0.04102766,
-0.06378804
],
[
-0.06254486,
0.09217819,
0.42258316
],
[
0.00506988,
-0.07252114,
-0.26480254
],
[
0.05272984,
-0.06558323,
-0.13908072
],
[
0.06144644,
-0.10151073,
0.23982132
],
[
0.15415704,
0.03828999,
-0.26000477
],
[
0.13610263,
0.18863896,
-0.10427253
],
[
0.00978638,
-0.08285886,
0.06804783
],
[
0.07116785,
-0.07635325,
0.01549987
],
[
0.12803827,
-0.04984973,
0.10783755
],
[
-0.03414226,
-0.0446172,
-0.11040218
],
[
-0.14143674,
-0.18096593,
0.10403796
],
[
0.1348615,
0.06431023,
0.13298629
],
[
-0.05141565,
0.22572911,
-0.11558334
],
[
-0.07567432,
0.2073245,
-0.15600508
]
] |
[
[
-0.05371074504696705,
0.0000688937777314994,
-0.00003633182462176645
],
[
0,
-0.017279380837661017,
0.00005008811073521315
],
[
0,
0,
-0.017364733474957473
]
] | true
| null | null | null | null | null | 0.437019
| 0.216736
| null |
CO_4685554183446594220248984
|
4685554183446594220248984178084031327093027019202919576502131321970550273812103247797691190438707198449373938600421419515254551316304217773816344581128830
|
10086455925264796589120981227039271138248723820292000805071587487161631721461998056843308616048939104079721840730057233366535891287996776573246339072767998
|
[
[
9.692923,
0,
0
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.0052535642659999994,
0.0029268827279999997,
9.500927415336
],
[
9.690906872016,
0.01202112549,
3.165385658868
],
[
0.00707583379,
9.482976501462,
6.349491963756
],
[
9.690858407401,
3.182139211626,
0.009417340205999998
],
[
9.68216385547,
3.167238717738,
3.1656422362499996
],
[
0.0034409876650000003,
3.170545715106,
6.350613301944
],
[
9.685323748368,
6.342203265533999,
0.008305504884
],
[
9.679653388413001,
6.316878127644,
3.1715435160359995
],
[
9.68720417543,
6.32710321146,
6.315661760796
],
[
3.2331520100340003,
9.497458869246,
9.492697933379999
],
[
3.227026082698,
0.02171404881,
3.1764184862939993
],
[
3.24674148808,
0.004684912937999999,
6.340530761118
],
[
3.2469256536170006,
3.1673622549959997,
0.02294942139
],
[
3.231833772506,
3.181493016738,
3.1588571899259996
],
[
3.2345962555609997,
3.16459692099,
6.339865560498
],
[
3.221413880281,
6.328148526719999,
0.019518886763999998
],
[
3.2442116351770003,
6.336663094655999,
3.1726078370279995
],
[
3.2385412752220004,
6.330771317736,
6.33883925097
],
[
6.475308745535,
0.008486059338,
9.502628428349999
],
[
6.472662577556001,
0.008809156782,
3.1545428887619997
],
[
6.4756189190710005,
9.500338237644,
6.35822509761
],
[
6.462155449023999,
3.1771787155739997,
0.002404225098
],
[
6.463308906861001,
3.1736721580199996,
3.1733775691739994
],
[
6.468252297591,
3.1671626948099996,
6.340397720994
],
[
6.460614274267001,
6.329583459485999,
9.487917991781998
],
[
6.4578130195200005,
6.329022790392,
3.1630099423679994
],
[
6.4723524040200004,
6.360667334172,
6.323881739886
],
[
1.619842520068,
1.6098615233279998,
1.5902190993059997
],
[
1.59923536577,
1.5892022926439997,
4.74516110844
],
[
1.5993032162310001,
1.5675642667619998,
7.9134356385719995
],
[
1.639102358069,
4.752639863981999,
1.5847834599539998
],
[
1.6133579545810002,
4.744809502398,
4.755956364216
],
[
1.611574456749,
4.746196920834,
7.928136572273999
],
[
1.614831278877,
7.916343515567999,
1.567725815484
],
[
1.613270718274,
7.926026936022,
4.73613338574
],
[
1.6124855915110001,
7.92334712781,
7.933458177233999
],
[
4.834645826863,
1.5809633078219998,
1.571650499142
],
[
4.852034930725,
1.5974792889299998,
4.747612847867999
],
[
4.840054477897,
1.594371851748,
7.905757322843999
],
[
4.846703823075001,
4.757771411622,
1.5859333067399999
],
[
4.852684356566001,
4.750368679008,
4.724321323302
],
[
4.8464033424620006,
4.762646381879999,
7.931377049579999
],
[
4.838619925293,
7.928678235635999,
1.5954931899359999
],
[
4.842894504336001,
7.935662842145999,
4.740305143914
],
[
4.832959258261001,
7.920382233618,
7.939739571659999
],
[
8.063697730468,
1.5720971338439997,
1.58693110767
],
[
8.076172522369001,
1.5882425031779999,
4.7502641474819995
],
[
8.069203310732,
1.592281221228,
7.920344222153999
],
[
8.064201762464,
4.75067277072,
1.5739977070439999
],
[
8.076317916214,
4.751965160495999,
4.756250953062
],
[
8.087561706894,
4.768101026964,
7.907125735547999
],
[
8.062709052322,
7.9109553905459995,
1.577209675752
],
[
8.079836447263,
7.906631586515999,
4.758474623705999
],
[
8.083636073079,
7.906726615175999,
7.932735959417999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_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_3162052590172136205378470
|
3162052590172136205378470867628469506588324790063799086966477621935285416546122222164206313546245228088240431746705940011964955549679952978644505834025564
| 2025-04-16T21:57:13
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -567.970916
|
[
[
-0.53060268,
0.52873731,
0.07201049
],
[
-1.21672783,
0.47903271,
-0.21691379
],
[
0.01948401,
0.56475493,
0.43092035
],
[
-0.38670331,
1.18185976,
-0.07145072
],
[
-1.26325382,
0.36561714,
-0.0907519
],
[
-0.7569346,
0.39816142,
0.8987816
],
[
-0.91850965,
0.51738341,
-0.21552185
],
[
-1.60268231,
1.0009234,
-0.16011508
],
[
-0.15956541,
1.03524162,
0.26155966
],
[
-0.60904591,
-0.21244178,
0.35124647
],
[
-0.86369391,
0.37031739,
1.40429945
],
[
-0.88189347,
-0.08439088,
-0.24715443
],
[
-1.4025419,
0.62954242,
-1.35814523
],
[
-0.85305752,
0.92916632,
0.24077862
],
[
-0.92412609,
1.33628708,
0.03635973
],
[
-0.67386977,
0.99639922,
0.23201238
],
[
-0.8822403,
0.07364842,
-0.08005046
],
[
-0.16934172,
1.33702077,
1.35657758
],
[
-0.80275665,
-0.51600565,
-0.33116878
],
[
-0.72848937,
-0.28085406,
-0.4604272
],
[
-1.52616193,
1.4012983,
-0.29041455
],
[
0.04089774,
1.49728683,
-0.36733406
],
[
-1.72339955,
0.66608718,
0.3293044
],
[
-1.11202474,
0.7106558,
-0.55802431
],
[
-1.87438336,
2.0008987,
-0.645385
],
[
-0.85266761,
1.15969053,
0.97738083
],
[
-0.40703634,
-1.44927513,
-0.73502823
],
[
-0.13750966,
0.00254166,
0.94417294
],
[
0.6330097,
-2.29636123,
0.86979232
],
[
-0.13929747,
-0.51286865,
0.57528482
],
[
1.43384394,
-0.91950636,
-0.62760805
],
[
1.27757683,
-0.18092911,
0.24111283
],
[
0.6695746,
0.82888458,
-1.94044136
],
[
0.86532548,
-0.21607938,
0.58579917
],
[
0.59754321,
0.56446098,
0.51927409
],
[
0.25164562,
-0.53834947,
-0.08335801
],
[
0.81950089,
-0.63340239,
0.2853747
],
[
1.21486862,
-0.35172416,
-0.2115951
],
[
1.18235859,
-0.88208881,
0.11970031
],
[
0.06493504,
-0.47223004,
0.05215313
],
[
1.36044639,
-0.37723246,
-1.37215774
],
[
1.11187838,
-0.63660272,
-0.10778423
],
[
1.50483365,
-1.62161429,
-0.14693946
],
[
1.23392706,
-0.96472891,
-0.80761634
],
[
1.38052821,
-0.57397957,
0.17558008
],
[
0.93928398,
-0.68332195,
0.06360951
],
[
1.70363101,
-2.02074094,
0.39752494
],
[
0.46061486,
-1.73490459,
-0.28417922
],
[
1.01869317,
-1.09361172,
0.7219533
],
[
0.39578216,
-0.2132093,
-0.44571988
],
[
1.18293087,
-0.03657044,
-0.55163354
],
[
0.57765688,
-0.35712042,
0.55378978
],
[
1.45774598,
-0.71575347,
-0.28943496
]
] |
[
[
0.03725510610072185,
-0.001194025661817971,
-0.0006250808974480824
],
[
0,
0.04018541973721453,
-0.004767508089205542
],
[
0,
0,
0.04012332296292112
]
] | true
| null | null | null | null | null | 2.816635
| 1.418034
| null |
CO_7993845021206678098498611
|
7993845021206678098498611081902880437663068944147143289765156782362805253741083145900518936836322178990809396451985130560892606494513442781611689991505204
|
304507037540653131113335284385768619847633769291368481180172265021472181249926728265535588441417906468861664322715985811416587388762299368513072333462127
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.023228397418,
9.395196896747999,
3.0961242429879996
],
[
0.08208375100599999,
9.427374558752998,
6.312094920498
],
[
0.0044510069909999995,
3.1041001451119996,
9.414078238505999
],
[
0.059101056734,
3.0573881970089998,
3.1228964357809996
],
[
0.11631208926799999,
3.1383946342209996,
6.252719810255
],
[
0.038972299004,
6.297995339966,
9.400885869589999
],
[
0.09173232454699999,
6.237968171373999,
3.1668205981889996
],
[
0.11846671685599999,
6.248287703506,
6.307067456126
],
[
3.0352654637479994,
9.362962534016999,
9.413227727615999
],
[
3.171073152639,
0.018843541273999998,
3.079114025188
],
[
3.176932227659,
9.444129623285999,
6.178309557500999
],
[
3.2116425220919997,
3.142581037824,
0.05252377251799999
],
[
3.275156785333,
3.130380931613,
3.2583261198319997
],
[
3.2498115608109996,
3.1192581391959995,
6.311783066504999
],
[
3.188338523706,
6.2028137212539995,
0.023105545845
],
[
3.227679377429,
6.235331587615,
3.1680963645239997
],
[
3.239303026259,
6.307417110603,
6.326780408532
],
[
6.249185465000999,
9.339138778976,
9.369303565208
],
[
6.333934150128999,
9.447493866361999,
3.161774233575
],
[
6.341191843057,
0.027745555255999997,
6.328084525229999
],
[
6.3842182439699995,
3.040841035138,
0.044292717126999996
],
[
6.3426660619329995,
3.026193347588,
3.15057584019
],
[
6.439359700005,
3.139698750919,
6.278613141794999
],
[
6.3643257392649994,
6.2336400159559995,
0.068475576766
],
[
6.438821043107999,
6.165703096086999,
3.1987336568059996
],
[
6.387223382448,
6.250035975891,
6.264116656181
],
[
1.597306702025,
1.680713469971,
1.587629778121
],
[
1.6005197431649998,
1.5765258859459998,
4.632345362869
],
[
1.4932041690889999,
1.7379717531099999,
7.7979374453279995
],
[
1.598091062068,
4.739500284887999,
1.543053557364
],
[
1.540124019854,
4.771262141569,
4.763730395132
],
[
1.4990537939879998,
4.749148858429,
7.8579079131939995
],
[
1.4678116939619998,
7.802038797841999,
1.689568233348
],
[
1.508863019586,
7.8956044458629995,
4.686012600028
],
[
1.4642773487079999,
7.861801363046,
7.849998161916999
],
[
4.699838127051,
1.599763733485,
1.5706951612889999
],
[
4.711442875638999,
1.620941454646,
4.724030436811
],
[
4.595385939638,
1.593422702294,
7.893790022630999
],
[
4.69018955351,
4.7693910176109995,
1.61615969342
],
[
4.764807708926,
4.767765596799,
4.769457168458
],
[
4.653957789596,
4.748288897417999,
8.00500849668
],
[
4.60173642095,
7.913654176972999,
1.5971744003309998
],
[
4.626316185671,
8.010754170248,
4.730995175987999
],
[
4.568396394062,
7.941702136101,
7.931703908083
],
[
7.7950079078179995,
1.56087648557,
1.515506454649
],
[
7.856669947342999,
1.6092705552109998,
4.702862165771
],
[
7.749014168911,
1.717909146227,
7.827072168370999
],
[
7.89236305436,
4.810858148558999,
1.597193300573
],
[
7.880484252262999,
4.769769022451,
4.689735947701999
],
[
7.848807446671,
4.768398754905999,
7.912510712332
],
[
7.758067384828999,
7.892419755085999,
1.6024475678489998
],
[
7.830587613382999,
7.925703081247999,
4.700027129471
],
[
7.744931716639,
7.952050018595999,
7.885738519538999
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_12_of_12_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_9708268066904210111181664
|
9708268066904210111181664781911236266407481054261808995762956545771881353216828313108537346575156878032959558003326397121075847465473758672901737806778406
| 2025-04-16T21:37:17
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -563.375916
|
[
[
-2.01247806,
-0.75462805,
-1.27565813
],
[
1.06912608,
-0.48214871,
2.74568122
],
[
-2.26430415,
-1.15209761,
0.35800324
],
[
-2.03370341,
2.47764517,
-1.17014751
],
[
1.39951497,
3.66901259,
3.79681108
],
[
-4.57349898,
1.72801993,
-2.65105347
],
[
-0.23562192,
-0.63463651,
-0.09122494
],
[
0.63194982,
-0.51607491,
-3.64178507
],
[
-0.94312016,
0.96151756,
2.27764023
],
[
1.10972847,
1.74816157,
0.99403904
],
[
-1.82991189,
0.08055216,
-0.86341182
],
[
1.51469345,
-0.46275429,
-1.04605544
],
[
-1.12747702,
-1.14562727,
0.43076842
],
[
2.60452479,
-1.06791972,
0.19751971
],
[
1.45983883,
3.05835432,
1.22110463
],
[
-2.39274625,
2.01913727,
1.53394944
],
[
-1.75822544,
-2.12477733,
1.43986719
],
[
2.09327209,
0.81550963,
-3.26803298
],
[
-0.61319377,
3.59717481,
-4.69897307
],
[
0.78369197,
3.01305352,
0.88754219
],
[
1.39215649,
1.0820206,
0.21914418
],
[
1.7210402,
0.32503974,
-2.22581745
],
[
-0.32838649,
0.10054729,
-0.32363104
],
[
-1.62761382,
0.18890441,
-2.34183631
],
[
-0.02484387,
-0.7372547,
-1.12260665
],
[
-0.53337895,
-1.2050211,
-0.96550651
],
[
1.34737971,
2.50709041,
-0.63788894
],
[
1.61502073,
-4.66187533,
2.09696067
],
[
0.97788836,
0.63642409,
-2.27103972
],
[
1.72778768,
-3.0748342,
1.08366843
],
[
-0.63321999,
2.50889587,
-0.81680315
],
[
-2.22620449,
0.31449034,
1.87968237
],
[
-1.15228614,
0.33248978,
-0.60449027
],
[
2.24499961,
-1.44221842,
-1.79515176
],
[
-1.84296135,
0.31365388,
-1.75342378
],
[
1.00680936,
0.8388042,
1.18460931
],
[
0.61863597,
-0.43764819,
1.86503011
],
[
2.32559147,
-2.46185772,
-0.26336241
],
[
-2.44269095,
-0.62306637,
-1.83557664
],
[
-3.74960759,
-0.44770708,
1.82350627
],
[
0.18642075,
2.04250973,
1.52285261
],
[
0.03170564,
-1.3947608,
0.1509991
],
[
-0.32495289,
0.19811918,
0.26275879
],
[
0.79355369,
-0.13733307,
0.52883392
],
[
-0.38521203,
-0.88794047,
1.58983782
],
[
-0.64928632,
-2.19767382,
-2.80126542
],
[
0.51184014,
-1.57878022,
1.25275904
],
[
-0.78700091,
-1.48134194,
-0.22303432
],
[
3.83586727,
2.07947499,
0.95961918
],
[
-0.93380675,
-0.26100327,
-1.18509454
],
[
1.36662312,
-2.19801774,
0.79327363
],
[
2.95004225,
-1.63369656,
3.41098674
],
[
-0.15237951,
-1.35830829,
0.72982137
],
[
0.25841018,
-0.07559934,
2.63560143
]
] |
[
[
0.09907646132093653,
-0.0029124379543561496,
0.0020660456263224985
],
[
0,
0.09802911736508595,
-0.008610511363667004
],
[
0,
0,
0.09924874569733828
]
] | true
| null | null | null | null | null | 5.949456
| 2.752484
| null |
CO_8547201301617241898556389
|
8547201301617241898556389087287581170809359212796938591562555181298849740923642658932897775822322707398179708515269090842035855934035819496787469501191204
|
11412853681941511817957392700468473229855799698628968651885569558764953991214031991070382764575614492813648322114574395164465084777699204708435424610434838
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.16793810029099998,
0.076375877922,
0.07293603387799999
],
[
9.234507039263999,
0.096750338798,
2.9708534390119996
],
[
0.13097867706,
0.135902190101,
6.255375294255999
],
[
0.042355442321999996,
3.1497253293,
0.039794459531
],
[
9.29050845631,
2.9645029576999997,
2.92594646402
],
[
0.41350894459699994,
3.140813865197,
6.5492740573559995
],
[
0.032999822532,
6.355678878549999,
0.11494182172299999
],
[
9.331975587257999,
6.433387223532999,
3.5287980329729995
],
[
0.175157992735,
6.144875029403,
6.096339207947
],
[
2.909824557594,
9.07910924954,
9.332561494759998
],
[
3.1567089687189998,
0.044491169668,
3.216471533923
],
[
3.0397070206179997,
0.038707695615999994,
6.499462469564999
],
[
3.339001802809,
3.27493943255,
9.406376389891
],
[
2.944931757109,
3.2056983959829997,
3.028225123603
],
[
3.149800930268,
2.9394979375339996,
6.235303237251999
],
[
3.4822656371689997,
6.1545803036699995,
9.321382001617
],
[
3.304291508376,
6.424664761849999,
2.9500253723279997
],
[
3.0286787294110002,
6.135160305015,
6.561115058969
],
[
6.2220730678519995,
9.265853090620999,
0.261163543956
],
[
6.084337554276999,
9.209492568977,
3.0984773231169997
],
[
6.082948386489999,
9.423774062651999,
6.165703096086999
],
[
6.246303178095999,
2.9867957931389997,
0.186743841081
],
[
6.224823053063,
3.0800401370459998,
3.258458421526
],
[
6.6219076873619995,
3.064173383887,
6.641932493761
],
[
6.3908994795169995,
6.442572741145,
9.330718721165
],
[
6.442950745985,
6.402230174595999,
3.340759525315
],
[
6.104126107651,
5.990488402625999,
6.198372164384
],
[
1.5082204113579998,
1.9166357407359997,
1.372847428033
],
[
1.454893378555,
1.548279474277,
4.800264562918
],
[
1.6333305632769999,
1.7487070905659998,
7.943223605581999
],
[
1.5904270139369998,
4.738215068431999,
1.633916470779
],
[
1.8249034161889999,
4.745444410996999,
4.509087434666
],
[
1.6923938195269999,
4.737213355605999,
8.07380537756
],
[
1.300421700689,
8.006463815314,
1.869848191665
],
[
1.8117204973939998,
7.9109230920039995,
4.912947805721999
],
[
1.3905569547869998,
7.719851095505,
7.819644373265
],
[
4.511544466126,
1.569485545801,
1.4768365595169999
],
[
4.478232789601,
1.6902486420599998,
4.712217785560999
],
[
4.9930281310760005,
1.5489031822629997,
8.048554654247999
],
[
5.114452735805,
4.875440275472999,
1.470401027116
],
[
4.6587017503379995,
4.511260962496,
4.521457643055
],
[
4.838802156356,
4.686995412612,
7.830908917496999
],
[
4.65409009129,
7.82224315654,
1.488252305685
],
[
4.608153053109,
7.794960657212999,
4.671771267681
],
[
4.770657333825,
7.922102585147,
7.689317754554
],
[
7.727713596177,
1.6373657649439999,
1.747724277982
],
[
7.749581176171,
1.720753632648,
4.720089736354
],
[
8.064430857528,
1.614316919825,
8.028312495066
],
[
7.623544912394,
4.582420373625999,
1.477422467019
],
[
8.037630314371999,
4.631636603794,
4.841514341082999
],
[
7.884888008649,
5.048434190499,
7.830634863988
],
[
7.733912875553,
7.941664335617,
1.310382128223
],
[
7.861924214618999,
8.137007786808,
4.671960270101
],
[
7.8644190465629995,
7.960933132336,
7.367333231841999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_28_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_3988254268129806505257400
|
3988254268129806505257400392704122217006436728165028874540212343973083587988409253671289425247762733287583690898700631566927739725687940609886530903384155
| 2025-04-16T16:57:01
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -82.793985
|
[
[
0,
0,
0.0033704
],
[
0,
0,
-0.00976675
],
[
0,
0,
0.0151128
],
[
0,
0,
0.01242197
],
[
0,
0,
-0.01242197
],
[
0,
0,
-0.0151128
],
[
0,
0,
0.00976675
],
[
0,
0,
-0.0033704
]
] |
[
[
-0.011640639214100808,
0,
0
],
[
0,
-0.011640639214100808,
0
],
[
0,
0,
-0.0012839033932306898
]
] | true
| null | null | null | null | null | 0.015113
| 0.010168
| null |
CO_6608463731321794863475091
|
6608463731321794863475091689044102290775604633194762459838332789029786763824067683286345032967569141007730044167576594028010163529332357535540497660217399
|
13385552453563668158901444362712923526528906501957312480696745352329577149887434702199298942761703395225107073400951631912744029784517268514165488556876579
|
[
[
3.168442,
0,
0
],
[
0,
3.168442,
0
],
[
0,
0,
25.347539
]
] |
[
[
0,
0,
0.156875918871
],
[
1.584221,
1.584221,
1.5342865356700002
],
[
0,
0,
3.208212663691
],
[
1.584221,
1.584221,
4.720877748594
],
[
0,
0,
6.368670563906
],
[
1.584221,
1.584221,
7.881335648809
],
[
0,
0,
9.555261776830001
],
[
1.584221,
1.584221,
10.932672393629
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_surface_mp_Mo_mp-129__1_0_0_"
] | 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_3982687929915573930989597
|
3982687929915573930989597708309208814477688269673061517675402613707981610715254297755238144978740475732104160296152811303262277267728386077653648052351747
| 2025-04-16T21:52:07
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -561.025359
|
[
[
0.50965475,
3.86024544,
-0.24661506
],
[
2.80977176,
3.49850174,
1.12402834
],
[
1.58362156,
-0.06285561,
-0.70490786
],
[
-0.04571659,
0.73421452,
-4.64149775
],
[
-0.62109611,
2.0455536,
2.72187985
],
[
-0.84645984,
1.59122932,
1.73432599
],
[
-1.42232046,
-1.30608362,
0.47692613
],
[
-0.50989141,
-2.69408635,
0.14783387
],
[
-1.3910669,
2.30424706,
1.80469018
],
[
-0.07372119,
-1.73828934,
-0.79355908
],
[
0.84152021,
3.82620656,
-1.53443035
],
[
-0.60142726,
-2.34695447,
3.75410979
],
[
-0.19353007,
-1.55878154,
-1.56408051
],
[
-1.17410027,
0.71247274,
0.98905536
],
[
-0.93342717,
-3.21436296,
3.65393622
],
[
-2.44743202,
0.17005569,
-1.05818061
],
[
-0.38520088,
-2.12591775,
-0.19085904
],
[
-1.08180167,
0.59834167,
0.00867917
],
[
-1.19623307,
0.76227977,
-3.33199632
],
[
-0.32481951,
0.14311985,
2.05467983
],
[
-0.36355885,
-2.11195104,
-0.40384959
],
[
1.23935315,
-0.42824053,
0.08627932
],
[
-0.42813194,
1.19444019,
-3.11701718
],
[
-0.70564986,
0.79591298,
5.99820444
],
[
1.34061834,
1.16779007,
-0.84540926
],
[
-0.82090236,
1.7265461,
-0.74061452
],
[
-1.23794897,
-2.43264179,
2.1643597
],
[
3.2014877,
-2.15321631,
-1.30751623
],
[
-1.67512836,
-2.61670254,
-1.39660275
],
[
0.33012222,
2.84849312,
2.26628085
],
[
-1.59407133,
0.42291868,
0.15678444
],
[
2.83414847,
0.94684313,
-2.94700553
],
[
1.14590838,
-1.9270994,
-0.90819396
],
[
0.77501132,
-2.0302935,
1.13815145
],
[
0.14505928,
0.83379942,
-1.22025111
],
[
-0.34843715,
2.73368733,
1.43299188
],
[
0.74149161,
-2.86672823,
-1.96177024
],
[
2.98476893,
1.51077619,
-0.17880114
],
[
-2.13324051,
2.53586307,
0.0723588
],
[
-0.75496201,
0.38701491,
0.35414285
],
[
1.14577785,
2.39267577,
-4.23439917
],
[
0.83452432,
0.42772723,
2.64832302
],
[
3.17021467,
2.87768178,
-0.27490344
],
[
-0.58303506,
-1.85248497,
2.61227366
],
[
1.36712044,
-0.98151311,
-0.36731424
],
[
-0.00125512,
0.82927892,
0.68582608
],
[
2.70390307,
0.40247251,
-3.30852085
],
[
-0.77700267,
0.39444691,
1.58066661
],
[
2.88457597,
-1.61957326,
-0.22695355
],
[
-0.72384527,
0.8701944,
-0.82767434
],
[
-3.06038128,
-2.0747556,
2.1392885
],
[
-1.35906927,
-3.2563661,
-4.17559567
],
[
-0.89525519,
-0.18815464,
1.11061737
],
[
-1.87853437,
-3.95797798,
-0.40817441
]
] |
[
[
0.09766470061326213,
0.001984281856773428,
-0.005639059940525629
],
[
0,
0.1138231501024784,
0.000741016929461364
],
[
0,
0,
0.1151034646279617
]
] | true
| null | null | null | null | null | 6.091788
| 3.013332
| null |
CO_5321960835618822746130728
|
5321960835618822746130728977804022430775487651916752471740364086911933355578959526236849533318776166591777653689571530461504890199971047572927827102454645
|
1961009617396163884972761341887380281422033012718368137724472635859824105145867373729072911179217530472988219747001917175378104880392901213532004611879963
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.421307581071,
9.272704428346,
0.019609001075
],
[
9.287777371340999,
9.294014451200999,
3.1450947700099996
],
[
9.403163348750999,
9.343183430764,
6.355565477098
],
[
9.328554643456,
3.295219392216,
0.540811524588
],
[
9.327411178815,
2.9304258213739995,
3.058295408625
],
[
0.04353670744699999,
2.952350102094,
6.219663286996999
],
[
0.174090129062,
6.404186349643,
9.37877258645
],
[
0.10965920408399998,
6.4398700065389995,
3.0724989404879994
],
[
0.16349654342099998,
6.1770432412869996,
6.142909404235
],
[
3.137496872726,
0.31325261090799994,
0.192357212955
],
[
2.885339294083,
9.092282718214,
3.192553277672
],
[
3.1941503481209996,
0.132377294968,
6.002140401818999
],
[
3.1076722908499996,
3.3380095401039998,
0.06318350900599999
],
[
3.129095715157,
3.2019372478249997,
3.0930718539049997
],
[
3.171640159899,
3.342649549515,
6.147530513404
],
[
3.3704990561019996,
6.224671851127,
9.438261098144999
],
[
3.147239947477,
6.306075193421,
3.3001618054989996
],
[
3.4278990910559997,
6.321752944159999,
6.293553783096
],
[
6.304109568253,
9.294808261364999,
0.322135724648
],
[
6.192012232951,
0.03795168593599999,
2.984650615672
],
[
6.275315049566,
0.17218120462,
6.469477235632
],
[
6.277120022676999,
3.2193916213119995,
9.318915520035999
],
[
6.375165028052,
3.0121693680240003,
3.3592061615069997
],
[
6.335814724208,
3.037939847991,
5.7485086042999995
],
[
6.235123684952999,
6.27743187667,
9.395310298199998
],
[
6.342911765078999,
6.062545575250999,
3.353857393021
],
[
6.481034733614999,
6.745090014596999,
6.139677462852999
],
[
1.303729243039,
1.657891427756,
1.69695822797
],
[
1.622595225821,
1.726338654159,
4.749328410727999
],
[
1.601408054539,
1.2268619588249998,
7.667497425164999
],
[
1.7440387307919998,
4.799414052027999,
1.6218014156569998
],
[
1.3694642847149998,
4.571231430361999,
4.840654380071999
],
[
1.531146404904,
4.778085128931,
7.975165014561999
],
[
1.52222549068,
7.9893307459409995,
1.3875801666719998
],
[
1.5808823917269998,
7.757490927447999,
4.840871732855
],
[
1.7708865245529999,
7.5891181215909995,
7.693645909971999
],
[
4.605894474189999,
1.8713980115089999,
1.7040363685989999
],
[
4.415143781805,
1.448089291435,
4.529206742275
],
[
4.923711493540999,
1.462198322088,
8.016528194179
],
[
4.825798789859999,
4.680323627186,
1.5979965608579998
],
[
4.6297276793519995,
4.614730337325,
4.883453978081
],
[
4.814316892845,
4.665146732859999,
7.648531032318
],
[
4.429696968145,
7.562478230491999,
1.6417033704829997
],
[
4.843158662136999,
8.043035783584,
4.485414881561
],
[
4.597682319041,
8.064723811279,
7.992042930667999
],
[
7.731314092278,
1.5045443142889998,
1.51419288783
],
[
7.735387094428999,
1.3087000066849999,
4.931262140219999
],
[
8.001786005419,
1.666113033026,
7.833715603433999
],
[
7.603576806721,
4.994199946079999,
1.5808918418479998
],
[
8.020308242578999,
4.655044553511,
4.718832870260999
],
[
8.161445799714,
4.997989444601,
7.626332698089
],
[
7.881032359280999,
7.964231224564999,
1.860653223932
],
[
7.988877140133,
7.895783998161999,
4.679284113875999
],
[
7.974465705608,
8.142299854568,
7.962851506899
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_33_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_3800327320644911842843475
|
3800327320644911842843475071176617953058107863507113905914780323977892893098429815013151620472210157386211102704588278073046246325546278893808323204113006
| 2025-04-16T15:43:53
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -520.918665
|
[
[
-1.52004559,
1.26238997,
-0.46173678
],
[
0.52940094,
0.57204778,
1.45853188
],
[
-2.42159604,
0.92279584,
0.57692495
],
[
-6.01148271,
-0.32877191,
-1.92038108
],
[
-1.19554555,
0.54980531,
1.71758639
],
[
-0.40750413,
2.15036374,
2.22017691
],
[
1.12421345,
2.09694302,
-1.56678628
],
[
-4.78631429,
-0.57513954,
2.32144069
],
[
-2.24463061,
-0.44760733,
-3.20792689
],
[
2.89420877,
4.69169771,
-1.33701292
],
[
-1.4305201,
-1.47508294,
6.77576273
],
[
-1.10106716,
-2.22922852,
1.77905633
],
[
-6.34332034,
-1.64820972,
1.04621915
],
[
2.7279723,
-3.75611053,
-2.6512625
],
[
1.3243485,
-0.47798966,
-0.36290331
],
[
-1.84847388,
-1.39620132,
-2.1339334
],
[
-1.81738724,
-2.12071267,
0.39481188
],
[
0.16045803,
-1.63844511,
1.50662276
],
[
4.17548459,
-0.71915644,
-2.87301038
],
[
1.57251716,
-0.68088111,
1.64573191
],
[
-2.89160093,
1.58089567,
-1.95270294
],
[
-0.25877615,
2.61145205,
-0.53188691
],
[
-1.01257296,
0.75937775,
-0.73872804
],
[
-4.30623686,
1.34851172,
-7.08793961
],
[
-0.51605749,
1.06567771,
-2.52010949
],
[
-2.18037484,
-4.11619278,
2.46731273
],
[
-0.30449292,
-1.50789431,
-1.57863056
],
[
0.00164509,
-1.33015065,
3.78040757
],
[
1.45667162,
-2.27652116,
-2.03873706
],
[
-0.43392879,
1.43264165,
1.65509526
],
[
-0.26925131,
-2.20316955,
0.57900682
],
[
0.53353051,
-2.66340328,
0.89577933
],
[
3.54193612,
1.36632033,
-3.42119196
],
[
1.85501823,
6.1321173,
-1.23499443
],
[
1.63095136,
-0.82242697,
-0.16757891
],
[
0.52574609,
0.3069266,
0.99216774
],
[
1.35223686,
-1.63451801,
0.86057909
],
[
5.95581246,
-2.47447214,
4.70033615
],
[
3.85061574,
3.98529774,
-1.99578477
],
[
-0.5447652,
-1.59008159,
-1.40971593
],
[
-1.76492626,
-3.95548365,
-2.40186823
],
[
5.81692672,
2.37957446,
5.48164895
],
[
-4.4639986,
3.12312692,
6.80544296
],
[
2.04719897,
-2.08824897,
-0.58056536
],
[
0.92390578,
0.75972346,
7.39445175
],
[
2.15533068,
4.73567923,
-1.4261703
],
[
0.93259936,
-0.41048529,
-3.54364785
],
[
2.78748452,
-0.3174167,
-5.88205475
],
[
2.17624351,
1.39983296,
-0.63470139
],
[
-0.73793691,
-5.14026287,
0.31237121
],
[
-0.53684894,
5.9393244,
-3.22805577
],
[
-0.14109473,
-0.69149764,
0.1427448
],
[
0.53936884,
0.97827224,
2.57639736
],
[
-1.1010757,
-1.43503322,
-1.19658952
]
] |
[
[
0.23052426006290155,
0.009389395528995101,
0.011058643454148698
],
[
0,
0.2263392720204147,
0.023649352704373204
],
[
0,
0,
0.2557476589537313
]
] | true
| null | null | null | null | null | 8.717526
| 4.03425
| null |
CO_1187457762787346416918284
|
11874577627873464169182843952890942128995291454282303296813052148697884615170124671676894092855295152733434812931338043345226077973625897218118820003485952
|
13214386890236828593769912685265198453483083802797212765189370121959660100163566214904110542626250923884489537638304702315316320520540335292928224475846587
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
1.0953162745049998,
1.9199527332069997,
5.713061200428999
],
[
5.8244308764140005,
4.3032637992859994,
7.063559092297
],
[
4.372467035369,
7.818368606929999,
1.559251064758
],
[
7.063672493749,
0.22700135654099998,
2.084271437155
],
[
2.099523932449,
8.568528662031,
7.191957886324
],
[
8.713569119138999,
6.608346763726999,
8.220887060804
],
[
2.138581282542,
8.428515669294999,
0.726676504416
],
[
0.36107022316799997,
2.450567577236,
3.0398487724329994
],
[
6.142824353146,
9.327156025548,
6.458779698659999
],
[
8.392539058648,
7.161755299607999,
5.815396560738
],
[
4.388192036713,
7.439286453136,
5.468388117618
],
[
2.256102987298,
1.8509857501489997,
9.314880318369
],
[
6.701421005455999,
6.295113053061,
4.735115428743999
],
[
2.216762133575,
1.244004478319,
2.7264260593469998
],
[
1.394062949678,
6.169246891462,
9.143114919073
],
[
2.9210702015839995,
6.268416461236,
4.178342649787
],
[
4.235761584983,
8.003940633007,
8.341073699682
],
[
1.183674905855,
4.118041427685999,
7.203373632492
],
[
8.773549037126,
9.344260744558,
3.403016922463
],
[
1.009395774373,
7.425782230227,
2.5454184417129997
],
[
3.0359836729439995,
5.576081696534,
1.510667992697
],
[
5.4595522544829995,
1.489206767906,
3.987157251836
],
[
7.339134070778,
2.907395876497,
2.283158683721
],
[
3.011328307255,
3.289747772157,
3.9403413524019997
],
[
7.929275226985999,
7.116612071591,
3.0721776363739997
],
[
4.804762820514,
3.3730883892559995,
1.4786698829909999
],
[
6.283536654835999,
2.8157675032809997,
9.174111315952999
],
[
3.515709615388,
3.68876023114,
8.591879911022
],
[
7.363666584893999,
4.007456111743999,
4.401497807080999
],
[
4.516647531465999,
0.757946954805,
0.8174354664999999
],
[
8.353538409280999,
4.410059616707,
9.114802356556998
],
[
1.055115459771,
8.92771831112,
4.9102356209949996
],
[
5.137926836368999,
8.507461980129,
3.7777898210809995
],
[
6.420828012724,
9.146885517351999,
8.782451051108
],
[
8.238936791914,
4.6489681257079996,
6.550871127804999
],
[
0.487446691301,
4.811170002552,
4.205388896089
],
[
3.9322047982209996,
1.027332104031,
7.669330748639
],
[
6.5234185262999995,
7.4003141541319994,
0.6734534229439999
],
[
4.833670740652999,
4.158487945566,
4.8997837871689995
],
[
6.336145478443,
6.903984349090999,
7.413629374620999
],
[
5.486125994735,
5.578585978599,
0.019958655552
],
[
5.0185434577759995,
5.405327460184999,
2.4742968310669995
],
[
7.03107902642,
2.216610931639,
6.478284748404
],
[
3.1944527519929995,
0.40758371873,
4.930931385985001
],
[
3.5127139270309997,
2.533378987559,
5.895089431131
],
[
0.064468725462,
1.847262402475,
8.043158635156999
],
[
1.5014257743589998,
3.7994872988969997,
1.619873590973
],
[
8.057966974764,
1.1786663417249998,
5.088918508862999
],
[
1.1908758980569998,
6.30219119369,
6.212103190196999
],
[
8.791702719566999,
9.432534324818999,
7.149800896543
],
[
3.605117210169,
5.264690759463,
7.119210854865999
],
[
9.210116276963,
8.594582645628,
0.33033842967599997
],
[
8.29852925494,
1.439546382051,
0.447661681891
],
[
9.052403207594,
5.390982176506999,
1.881008784566
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_28_of_40_of_AIMD_NVT_simulation_at_6000_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_3813169467868901707856351
|
3813169467868901707856351007492820694561032618339135708926810678279646726190993968263045353941500439630360680681836420453572158343825287107973379205166072
| 2025-04-16T16:10:41
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -583.538164
|
[
[
0.04493623,
-0.02917016,
-0.09749347
],
[
-0.23410666,
0.19809713,
0.00715677
],
[
0.03728548,
-0.04124424,
0.06147554
],
[
0.15821792,
-0.09665191,
0.16408019
],
[
0.23855656,
-0.02592271,
-0.20052794
],
[
-0.17804232,
-0.04513691,
0.01423758
],
[
0.21517188,
0.01237016,
-0.00337899
],
[
0.15949977,
-0.07701559,
-0.01343533
],
[
-0.0755258,
-0.21541594,
-0.01914025
],
[
0.11550917,
-0.0588667,
0.01205841
],
[
-0.14967815,
-0.08263177,
0.02245398
],
[
-0.19928949,
0.19222558,
-0.07187592
],
[
-0.14450231,
0.25287322,
0.11195963
],
[
-0.09047527,
0.25922535,
0.01862548
],
[
0.1797963,
-0.13744314,
0.17770756
],
[
0.212306,
-0.21995124,
-0.2296773
],
[
-0.2538291,
-0.25653775,
0.03280551
],
[
0.24301787,
0.00372677,
0.12706554
],
[
-0.16109833,
0.15243667,
-0.25324349
],
[
0.20672735,
-0.07393153,
-0.1066487
],
[
-0.15861602,
0.11341647,
0.27151927
],
[
0.07599386,
0.37548497,
0.16760124
],
[
-0.02720195,
-0.06213096,
-0.11417382
],
[
-0.05824579,
0.01463099,
0.09131085
],
[
-0.292678,
-0.52696776,
-0.1062867
],
[
0.03897184,
-0.25969678,
-0.09306718
],
[
-0.29417262,
-0.31532464,
0.22420254
],
[
0.00826357,
0.12882184,
-0.1920431
],
[
0.15227278,
-0.11259027,
-0.03184473
],
[
0.16111917,
-0.09548464,
0.21574534
],
[
-0.00847049,
-0.26468086,
0.06385599
],
[
-0.00441035,
0.04690577,
-0.4451845
],
[
0.10247121,
-0.10257166,
0.15573709
],
[
-0.11423813,
0.17433567,
0.29096623
],
[
-0.04372676,
0.11518028,
-0.00655508
],
[
-0.03813513,
0.10725067,
-0.02380722
],
[
0.15606551,
-0.02291645,
0.09593762
],
[
0.03425376,
0.29211646,
0.17527564
],
[
0.19999678,
-0.12614501,
-0.41689472
],
[
0.10837909,
0.24076462,
-0.05996785
],
[
0.12041642,
-0.09988368,
0.21638009
],
[
-0.06553466,
0.22365822,
-0.09002798
],
[
-0.0350062,
-0.05271931,
-0.3194142
],
[
0.10244815,
-0.06790213,
0.14652534
],
[
0.14890591,
0.04922208,
0.26443017
],
[
-0.08374878,
-0.14241796,
0.1694066
],
[
0.09469022,
0.06848344,
-0.15681694
],
[
-0.3206551,
-0.38919517,
-0.11618555
],
[
-0.09154718,
0.17457463,
0.05899972
],
[
-0.09823487,
-0.08059236,
0.07486867
],
[
-0.14690009,
0.24280884,
-0.01723874
],
[
0.05038577,
-0.02493607,
0.06451182
],
[
0.12343133,
0.31707672,
-0.3419755
],
[
-0.12102035,
0.35038871,
0.0300048
]
] |
[
[
0.04724808052822637,
0.00015428386408270826,
-0.00007308807186409295
],
[
0,
0.1401574627196058,
-0.00019492857151046002
],
[
0,
0,
0.04738979399292955
]
] | true
| null | null | null | null | null | 0.612088
| 0.271986
| null |
CO_8230094040100736938011143
|
8230094040100736938011143164226758152908035146987957275158938000838928171390759714004675768916465605409312807191636649689259181862022671579888636756322947
|
11375623178447772148407049812710555036519418619941574131237117851488076617517905747525339022063025011347318155254844416650548699208925605830764887340972794
|
[
[
9.502866,
0,
0
],
[
0,
9.122751,
0
],
[
0,
0,
9.502866
]
] |
[
[
9.502656936948,
0.0048076897769999995,
0.005625696671999999
],
[
0.014615407908,
9.109504765548,
3.1702036119299994
],
[
0.0034305346259999995,
0.006285575439,
6.333641183268
],
[
9.496660628502,
3.051122317452,
9.493847780166
],
[
9.483945793794,
3.043468329363,
3.1828424237099995
],
[
0.009255791483999999,
3.050994598938,
6.33194967312
],
[
9.48694869945,
6.082247564712,
0.00030409171199999996
],
[
9.493800265835999,
6.084765443987999,
3.168379061658
],
[
0.008210476223999999,
6.0971450170949995,
6.3389152738979995
],
[
3.1570136339219994,
0.0016056041759999998,
9.500148180323999
],
[
3.1732920433799996,
0.005163477065999999,
3.164520898062
],
[
3.182452806204,
9.114020527292999,
6.339247874208
],
[
3.16664003718,
3.030459286437,
9.489172370093998
],
[
3.1637796745139997,
3.030386304429,
3.16051068861
],
[
3.158458069554,
3.04636024143,
6.316916139108
],
[
3.1590947615759997,
6.090430672358999,
0.011859576767999999
],
[
3.1819776629039995,
6.093696617216999,
3.1621356786959995
],
[
3.15832502943,
6.079720562684999,
6.326761108283999
],
[
6.347429841834,
9.116529283818,
0.015603705971999999
],
[
6.327027188531999,
0.013127638688999998,
3.176028868788
],
[
6.34919737491,
9.122221880442,
6.327264760181999
],
[
6.327673383419999,
3.0225224930669996,
9.490113153828
],
[
6.3311324266439994,
3.0496353090389996,
3.1702511262599997
],
[
6.334382406815999,
3.0429392098049997,
6.325915353209999
],
[
6.349805558333999,
6.106468468617,
0.006699520529999999
],
[
6.33309001704,
6.100401839201999,
3.17058372657
],
[
6.352808463989999,
6.095858709203999,
6.321211434539999
],
[
1.5743778216839996,
1.5170861230469999,
1.59638645934
],
[
1.5690372109919999,
1.5238825725419998,
4.7526113553839995
],
[
1.5712323730379998,
1.5281337745079997,
7.902450325476
],
[
1.5781694652179998,
4.573207708047,
1.5841277621999998
],
[
1.58170453137,
4.562315143353,
4.774638998772
],
[
1.5778178591759997,
4.571675085879,
7.913635198758
],
[
1.5889552181279998,
7.594243192701,
1.563421017186
],
[
1.586959616268,
7.597618610571,
4.7464820068139995
],
[
1.584564894036,
7.601450165990999,
7.918823763593999
],
[
4.736922123617999,
1.5186096224639998,
1.5781504594859999
],
[
4.7431750094459995,
1.5062574176099999,
4.7442013189739995
],
[
4.737891415949999,
1.5195127748129997,
7.941678156323999
],
[
4.743621644148,
4.5474633047249995,
1.5819421030199998
],
[
4.742357762969999,
4.565945998250999,
4.73342506893
],
[
4.7572962683219995,
4.552207135245,
7.920676822463999
],
[
4.75452143145,
7.606549783799999,
1.6013184467939998
],
[
4.742747380476,
7.605199616651999,
4.741968145464
],
[
4.7454461944199995,
7.596496512198,
7.901918164979999
],
[
7.921418046012,
1.5281520200099998,
1.5801460613459999
],
[
7.908532159716,
1.5129261485909997,
4.763368599696
],
[
7.938105078707999,
1.5351218017739998,
7.925257203875999
],
[
7.9145379710279995,
4.552845727814999,
1.5786160999199998
],
[
7.921294508753999,
4.563856888272,
4.745598240275999
],
[
7.924126362821999,
4.549014172394999,
7.915317206039999
],
[
7.917331813631999,
7.607781355184999,
1.5909888314519998
],
[
7.912580380631999,
7.587209551679999,
4.774600987308
],
[
7.929314927657999,
7.587209551679999,
7.922415846941999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_2_strain_-0.0400"
] | 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_3909428819378429743365911
|
3909428819378429743365911627358812648602736862782264807743166003537010783339690951640525076025055336446437569447584506459237676273137710038548653353524754
| 2025-04-16T20:04:36
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -583.089294
|
[
[
-0.06705362,
0.01456168,
0.14111513
],
[
-0.047751,
-0.06388848,
-0.20961242
],
[
0.04411754,
0.20707596,
-0.06742222
],
[
-0.08608908,
-0.10670734,
0.19960373
],
[
0.00204086,
-0.09049205,
-0.09985125
],
[
0.05694098,
-0.04276485,
0.00861259
],
[
0.18189164,
-0.01101719,
0.13579694
],
[
0.08177661,
-0.25244971,
0.08350188
],
[
0.21196056,
-0.10880469,
-0.03865301
],
[
-0.05682292,
0.08421212,
-0.02868795
],
[
-0.24801532,
0.00318321,
-0.18868247
],
[
-0.09824117,
-0.06165982,
0.07090794
],
[
-0.10197218,
0.12484092,
-0.1492598
],
[
-0.02321183,
0.16673879,
-0.07515928
],
[
-0.0727075,
0.11569675,
0.05962656
],
[
-0.09404015,
0.07269289,
0.31993145
],
[
0.00709809,
-0.23080504,
-0.18105549
],
[
-0.29604847,
-0.00572721,
-0.07579256
],
[
0.09450206,
-0.21025992,
0.29775575
],
[
0.06458047,
-0.04381618,
-0.14200084
],
[
0.03046803,
0.05076292,
-0.13448592
],
[
-0.08755525,
-0.02039642,
-0.06789035
],
[
0.22409751,
0.03739236,
0.03279207
],
[
-0.01912522,
0.00761407,
0.00494811
],
[
-0.02114449,
0.32864362,
-0.00009231
],
[
-0.04924643,
-0.26911216,
-0.00851852
],
[
0.17951663,
0.05305213,
-0.01244569
],
[
0.01543077,
-0.11519636,
-0.14657124
],
[
-0.01339642,
-0.0623915,
0.32649314
],
[
0.02413885,
-0.16797779,
-0.09436914
],
[
0.06123657,
0.22863875,
-0.01260607
],
[
0.12782776,
0.06808948,
-0.10614257
],
[
-0.05434803,
-0.26213417,
-0.0323388
],
[
0.03144065,
0.0530829,
-0.17924985
],
[
0.03707112,
0.19845379,
0.16748099
],
[
0.13210263,
0.16705948,
0.02585568
],
[
0.09928644,
0.08014999,
-0.01784188
],
[
0.07843875,
-0.07752598,
0.05222265
],
[
0.02430376,
0.00106246,
0.13120261
],
[
-0.0622221,
0.06633833,
-0.04613466
],
[
-0.15122312,
0.190952,
0.00428323
],
[
-0.00836647,
-0.36731036,
0.04613988
],
[
0.02297415,
-0.22492054,
-0.06012063
],
[
0.04926071,
-0.14294592,
0.06937938
],
[
-0.02621234,
0.16690374,
0.07038946
],
[
0.05310029,
0.19597546,
-0.07634811
],
[
-0.03562427,
-0.10247521,
0.04278833
],
[
0.20009161,
0.19613287,
0.11704963
],
[
-0.1478221,
-0.03976359,
0.05445631
],
[
-0.19138641,
0.06495496,
-0.1768226
],
[
0.16791189,
-0.07753761,
0.06319579
],
[
-0.1175376,
0.19079377,
-0.18235776
],
[
-0.13445829,
0.15577135,
0.04413888
],
[
0.0080149,
-0.13274665,
0.04084531
]
] |
[
[
0.010016049286742908,
0.00011506222073565788,
0.06590888209770088
],
[
0,
0.015725700695482275,
-0.00010117486293056761
],
[
0,
0,
0.005428933294293643
]
] | true
| null | null | null | null | null | 0.376561
| 0.209951
| null |
CO_7414282331047676978952027
|
7414282331047676978952027551193345277659626322718298913911979398731102968927831789000398896528526609344168746090279233008072447048513704284610591458144185
|
12837805924966025558792237614592272726525230827113096894500188326499321699502897594474393770983709545777312427687167832416684628563547776422609165548456629
|
[
[
9.502866,
0,
-0.950287
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.005112541907999999,
0.0016439958179999999,
9.497422758139999
],
[
0.004931987454,
0.006870572118,
3.182197178901
],
[
9.501849193338,
9.49170013245,
5.390354944693
],
[
0.007963401707999999,
3.17581030287,
9.48373863098
],
[
9.498076555536,
3.178984260114,
2.2219920380659994
],
[
9.501896707668,
3.17419481565,
5.386130920754
],
[
9.492156270017999,
6.33921936561,
8.544365673367
],
[
9.501545101625998,
6.352599400938,
2.211182527845
],
[
9.48656858481,
6.3418041451619995,
5.389051152121
],
[
3.1660033451579994,
9.494788563899998,
-0.314633374519
],
[
3.1814074909439998,
0.003506557554,
2.8615655949219994
],
[
3.169452885516,
0.004675410072,
6.012771077648
],
[
3.1781290021739994,
3.16193611851,
-0.305535331121
],
[
3.1637891773799995,
3.160596214404,
2.8575876959559996
],
[
3.1719141278099996,
3.1675428094499996,
6.015736922023
],
[
3.179772997992,
6.331446021222,
9.16791644768
],
[
3.1679799412859992,
6.347819459339999,
2.8607607027369997
],
[
3.186320472666,
6.336520551665999,
6.016710014895
],
[
6.33028667157,
0.010073037959999998,
8.849776516259
],
[
6.334515446939999,
0.010282101012,
2.544572659318
],
[
6.329630973815999,
9.501383552903999,
5.706721642231999
],
[
6.346232480718,
3.1674857922539994,
-0.629796059273
],
[
6.320460708125999,
3.1698425030219997,
2.5340140254969996
],
[
6.336435025872,
3.1664404769939996,
5.70076714611
],
[
6.3406352926439995,
6.316374475745999,
-0.62909379724
],
[
6.341062921613999,
6.3586147151159995,
2.5344910685029998
],
[
6.321268451736,
6.334154338032,
5.699756041805999
],
[
1.5755751828,
1.5896584302119998,
1.4350087226079997
],
[
1.5884325604979999,
1.589648927346,
4.574515225956999
],
[
1.5792908034059998,
1.597213208682,
7.766349261861
],
[
1.5824267491859998,
4.739753977686,
1.4285838346169997
],
[
1.5762023719559999,
4.7503401704099995,
4.605653267494
],
[
1.58693110767,
4.773080528747999,
7.765309647998999
],
[
1.5811818737399999,
7.915744835009999,
1.4370423356959998
],
[
1.58560070643,
7.906802638104,
4.5868290398389995
],
[
1.574871970716,
7.909777035162,
7.7601296362499985
],
[
4.740153098057999,
1.578273996744,
1.109798658291
],
[
4.749351872346,
1.590371145162,
4.275034171489
],
[
4.744971051119999,
1.5893448356339999,
7.434414969515999
],
[
4.758683686757999,
4.752449806661999,
1.1130771462809999
],
[
4.761952672661999,
4.740837304409999,
4.271531414550999
],
[
4.753000972889999,
4.771854659033999,
7.441765436028999
],
[
4.75086282804,
7.939540011474,
1.109792005834
],
[
4.750653764987999,
7.9316906441579995,
4.2726423000619995
],
[
4.753970265222,
7.9119246828779985,
7.437962389014999
],
[
7.911658602629999,
1.5678303470099997,
0.797665487585
],
[
7.924544488925999,
1.592005638114,
3.960821773547
],
[
7.904151338489999,
1.572239676834,
7.120359369537
],
[
7.933610223089999,
4.749636958326,
0.7866706706989999
],
[
7.927699440437999,
4.750919845236,
3.967585913433
],
[
7.901633079,
4.757590857167999,
7.122530774523999
],
[
7.922767452983999,
7.909976595347999,
0.8013630522779998
],
[
7.925665827114,
7.91436691944,
3.9598923932049996
],
[
7.911459042443999,
7.928260109531999,
7.126698731137999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_6_strain_-0.1000"
] | 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_3954770022263604584609904
|
3954770022263604584609904965885442074082072744651423372732086961233771700975719591463236881746236017324283440274414058034470825723242613702722381245761070
| 2025-04-16T20:35:19
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -556.613378
|
[
[
-0.90574591,
0.41158203,
-2.82031304
],
[
-1.4805363,
0.20161921,
-1.48664218
],
[
-1.3069815,
0.77851412,
0.31238137
],
[
-2.16742254,
2.76218926,
-0.25012323
],
[
-4.31207042,
-0.76151332,
-5.36855714
],
[
2.80563634,
-2.55909768,
0.28158656
],
[
3.14323412,
1.16171684,
1.12599766
],
[
-3.53202154,
3.2007876,
0.04346097
],
[
-1.31251371,
-0.02021435,
-1.21433772
],
[
1.52719037,
2.32588517,
-2.22824695
],
[
-3.84530503,
-3.05353485,
-1.4238896
],
[
-2.01010195,
-0.43304936,
0.33860791
],
[
5.11846788,
0.52494342,
-1.18335414
],
[
-0.92251476,
-0.71063386,
-0.32177162
],
[
2.5281776,
2.42921146,
1.1267948
],
[
1.90589124,
-1.84244995,
-1.00831159
],
[
2.8823194,
-1.31335906,
-1.86591176
],
[
4.18076669,
0.92665481,
1.21971848
],
[
0.60086406,
0.07968424,
0.07354526
],
[
1.71891787,
1.22728272,
4.14068582
],
[
3.53166791,
-4.21526279,
-1.0608455
],
[
-0.84290582,
0.70703921,
0.41776011
],
[
1.54092479,
0.06525547,
1.53767962
],
[
-1.29610422,
0.70160226,
-0.82528876
],
[
-1.00076163,
1.1982042,
-0.88802809
],
[
-0.06770782,
2.01055261,
-0.94584807
],
[
0.19821478,
0.93679636,
2.01259762
],
[
-2.00073497,
-4.48519683,
3.42816536
],
[
0.80848398,
-6.32652475,
1.90552956
],
[
0.36657721,
-1.00961851,
-0.73735986
],
[
1.94273642,
2.63436397,
-1.83954637
],
[
0.30453265,
4.61475886,
-0.07367072
],
[
-2.07129153,
1.81411389,
0.34472596
],
[
-2.40725303,
-0.32957757,
6.00402303
],
[
-2.35306026,
0.95916675,
1.46437087
],
[
-1.05480687,
-1.14806779,
-3.61909576
],
[
-3.01812127,
1.19163134,
-3.9840534
],
[
2.31722053,
2.78686376,
2.37273559
],
[
-1.81554636,
1.32202882,
3.09070732
],
[
-0.59631893,
-1.65433848,
-2.53310819
],
[
0.63338098,
-0.11726828,
2.63531871
],
[
1.79561271,
0.97894635,
-1.14837211
],
[
-4.5406872,
-2.65894793,
-1.6887769
],
[
5.77080208,
-0.95073536,
-0.04205705
],
[
-0.82704239,
-0.93017914,
1.45363549
],
[
-1.47465378,
0.11292037,
5.35487378
],
[
-2.29366423,
-0.40210024,
2.19957742
],
[
-1.37838178,
-1.61272545,
-1.66930594
],
[
0.43716515,
-0.86952237,
-0.7923318
],
[
-0.40091527,
0.21338914,
0.55098977
],
[
-1.4623904,
0.57867964,
0.92146328
],
[
2.33458761,
-0.91809147,
0.31691685
],
[
1.60684897,
0.23304551,
-0.52336593
],
[
2.69734006,
-0.76742001,
-3.13133576
]
] |
[
[
0.11899733620179911,
0.00402763959742334,
-0.0013913696973601479
],
[
0,
0.13485792839250998,
0.003175217971574086
],
[
0,
0,
0.12194843406368097
]
] | true
| null | null | null | null | null | 6.927861
| 3.368677
| null |
CO_1328191141959244107888577
|
13281911419592441078885779835595044391484537631855314220610085018855523338979239572735954098055229372608446385120492436454832661281727045325372801688476580
|
11963235004743759563583357606335942793934375960253967801581806042935913597924181459881173056739358222583994240813261922879265758315637322052928954675045351
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.14100525544099998,
9.339100978491999,
0.178285982786
],
[
0.352517863663,
9.427695862867,
3.149696978937
],
[
0.146580826831,
9.387835252489,
6.26807625688
],
[
0.15495363403699997,
2.969917877033,
9.375162640227998
],
[
0.240515029571,
3.166905649278,
3.434996131927
],
[
9.130130452819,
3.336195116872,
6.319976321412
],
[
9.079874709341,
6.153701442417,
9.360259799410999
],
[
0.220802077165,
5.997859497005999,
3.260943803349
],
[
9.403078297661999,
6.471679113825,
6.598187883652
],
[
3.3249022222769997,
9.309106294438,
0.20321540198399998
],
[
3.495750959836,
0.29949323473199996,
3.048098728066
],
[
3.2324516885340002,
0.102666114544,
6.319040759432999
],
[
3.017650438204,
3.192969082996,
0.037677632427
],
[
3.3165577654339997,
3.2787761816759997,
3.077980010668
],
[
3.001537981899,
2.9504789781359997,
6.284547817782999
],
[
3.075721431749,
6.314929956797999,
0.008533459263
],
[
2.8008079617379997,
6.275437901138999,
3.203638269605
],
[
2.486307934858,
6.174151504260999,
6.286900897911999
],
[
6.209646158737,
0.100190182842,
9.387447797527999
],
[
6.532811946573999,
9.44955399274,
2.9457161171519997
],
[
6.1167987199119995,
0.4149453629889999,
6.257614972932999
],
[
6.411973249347,
3.119777895851,
9.363813044907
],
[
6.369589456661999,
3.187828217172,
3.083016925161
],
[
6.346757964326,
3.126874936722,
6.236229349109999
],
[
6.207189127276999,
6.1390065042619995,
0.11934557810899998
],
[
6.38015469194,
6.229018906787,
3.3329537253689994
],
[
6.028355037472999,
6.098777339164999,
6.134432645697999
],
[
1.8654444352789998,
1.82755890019,
1.397181489608
],
[
1.708288923049,
1.8126938598569997,
4.527184416381
],
[
1.6015687065959998,
1.5173964788489998,
7.911546799989999
],
[
1.387740818729,
4.560685095326,
1.6574756224319998
],
[
1.5345295482219998,
4.404890400519999,
4.915253635246
],
[
1.57807570579,
4.480566969488,
7.909127569013999
],
[
1.8132136165119996,
7.808672782784,
1.2462158066329998
],
[
1.515619856101,
7.914372386169,
4.617669324956
],
[
1.7078542174829998,
8.037082207353999,
8.103072402297
],
[
5.150504947419999,
1.647165540421,
1.7274537684369997
],
[
4.669134683922,
1.550405751502,
4.56091189823
],
[
4.808665720487,
1.6325178528709998,
7.721920672003999
],
[
4.748175495965999,
4.980289367968,
1.8049353105159998
],
[
4.56128990307,
4.707927430627,
4.598504479568
],
[
4.477750833429999,
4.6255979764749995,
8.013948311145999
],
[
5.165776342956,
8.013012749166998,
1.803895797206
],
[
3.9483456048889995,
7.894385380253999,
4.688157777494999
],
[
4.762322327103,
7.916621514967,
7.5476698908849995
],
[
8.123673666077,
1.527763261586,
1.1437764949929998
],
[
8.204131996271,
1.494281482883,
4.404947101246
],
[
8.048800357393999,
1.6211021067029998,
7.847994736264999
],
[
7.838393413328999,
4.729870611589,
1.628511001567
],
[
7.862935377565999,
4.7431574817149995,
4.717292500538
],
[
7.787835265979,
4.7055649003769995,
7.82706271825
],
[
7.909137019135,
7.871582238280999,
1.62664932773
],
[
7.543691389943999,
7.898496182889,
5.015009112522
],
[
7.430790794357,
7.9397932116589995,
8.189049603154999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 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_3200482121118577077837880
|
3200482121118577077837880772956534176448178401493872381364875430381888477932470640613442431929029418032746721068477825833150434662145757410528227205617038
| 2025-04-17T18:37:27
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -570.153753
|
[
[
0.15181622,
0.37756286,
0.10244363
],
[
0.20826927,
-0.08531618,
0.02780271
],
[
0.26953882,
-0.09866631,
0.13921088
],
[
-0.03358314,
-0.21177135,
-0.07300684
],
[
0.01738637,
-0.08389483,
-0.23703473
],
[
-0.04262499,
0.57278908,
0.21410825
],
[
0.16264568,
-0.02708381,
0.04783642
],
[
-0.12236234,
0.11025578,
0.23803746
],
[
0.37153399,
-0.32729968,
-0.12113069
],
[
-0.0263617,
0.30128713,
-0.1882006
],
[
-0.08535766,
-0.40108975,
-0.01489446
],
[
0.08046727,
0.13666368,
0.24318008
],
[
0.04117029,
-0.43829443,
-0.09251296
],
[
0.37435146,
0.41123138,
0.09798008
],
[
0.19026078,
0.37810499,
0.18117801
],
[
-0.07751729,
0.17832102,
-0.15705562
],
[
0.0606501,
0.09662173,
-0.15115409
],
[
-0.27649194,
-0.21732107,
0.60275536
],
[
-0.15509299,
0.15681857,
0.26431198
],
[
-0.0424012,
-0.39295571,
-0.18169832
],
[
-0.28394038,
-0.13837835,
0.18891571
],
[
0.01976862,
-0.42537022,
-0.14688484
],
[
-0.38841378,
0.46244556,
0.28399221
],
[
-0.10832707,
0.0713768,
0.11523937
],
[
0.16117416,
0.29365434,
-0.14465099
],
[
0.02230605,
-0.00015441,
-0.02663123
],
[
0.16887797,
0.25415534,
0.07841953
],
[
-0.1245895,
-0.19332323,
-0.10884701
],
[
-0.02064766,
-0.28754345,
-0.12318303
],
[
0.04326143,
-0.22970107,
0.15331201
],
[
-0.24272469,
-0.12915446,
0.06963482
],
[
-0.30090133,
0.22793336,
0.16654969
],
[
-0.07761973,
0.19409092,
-0.44100589
],
[
0.09194174,
0.24766879,
0.16729895
],
[
-0.36580424,
-0.07272688,
-0.09193988
],
[
0.08383046,
-0.07311977,
-0.26536458
],
[
-0.06865342,
-0.25908791,
-0.03907618
],
[
-0.03999984,
0.06079654,
-0.09154752
],
[
-0.01699027,
-0.27418753,
-0.0821888
],
[
-0.21353074,
0.13242477,
0.2724832
],
[
0.0855957,
-0.52889328,
-0.12397193
],
[
-0.02939478,
-0.23905361,
-0.33279936
],
[
0.03551801,
0.13854222,
0.07058511
],
[
0.27519475,
0.39430444,
0.00556794
],
[
0.18468285,
0.19166927,
-0.18036461
],
[
0.10881939,
-0.25975983,
-0.13014162
],
[
0.11045562,
0.27612326,
-0.08572257
],
[
0.00901582,
0.11690739,
-0.02596279
],
[
0.40749577,
0.13097597,
0.28422079
],
[
0.01442141,
-0.04626242,
-0.02916965
],
[
-0.10085122,
-0.04152505,
-0.1867293
],
[
-0.14763923,
0.20685614,
0.3644567
],
[
0.03731255,
-0.36900844,
-0.1743159
],
[
-0.39594144,
-0.2686383,
-0.33233488
]
] |
[
[
0.15111422602029273,
0.000252350455468586,
-0.00024439877284221075
],
[
0,
0.3894113307485856,
-0.0001138576094743624
],
[
0,
0,
0.1509653410616039
]
] | true
| null | null | null | null | null | 0.697847
| 0.3481
| null |
CO_5046116818485745372196886
|
5046116818485745372196886736677351242294301315634130131971915435425172207467724294872640666807214542578368172515883410590693397518512012600845680068818933
|
7651331566396245830428102150023403188440236194757312306636329557195445553626470337989868327761492762096693726340839001550215557021225259644054813488786376
|
[
[
9.502866,
0,
0
],
[
0,
8.552579,
0
],
[
0,
0,
9.502866
]
] |
[
[
9.495805370561998,
8.545138256269999,
9.500708849417999
],
[
9.486026921448,
0.002180907645,
3.1635230971319994
],
[
9.486796653593998,
8.55223689684,
6.328566652824
],
[
0.0017770359419999999,
2.856279150893,
0.012705331842
],
[
9.496907703018,
2.8590416339099995,
3.186558044316
],
[
9.502599919751999,
2.833195740172,
6.326048393334
],
[
9.491776155377998,
5.696145902685,
0.00023757164999999998
],
[
0.005027016113999999,
5.698463651594,
3.1517870576219997
],
[
9.482406329502,
5.711608965517001,
6.34596640047
],
[
3.1653571502699993,
8.546968508176,
0.016192883664
],
[
3.1709733440759997,
0.014855829723,
3.1673907635939997
],
[
3.159113767308,
8.54308563731,
6.328196041049999
],
[
3.164178794886,
2.86306134604,
0.008780648184
],
[
3.149354323926,
2.83192995848,
3.164615926722
],
[
3.157602811614,
2.833999682598,
6.3283005725759995
],
[
3.1702416233939994,
5.697437342114,
0.015632214569999997
],
[
3.163969731834,
5.696086034632001,
3.168949233618
],
[
3.1744894044959997,
5.702218233775,
6.304666944833999
],
[
6.338905771032,
8.549106652926,
9.485038623384
],
[
6.332453325017999,
0.009365074005,
3.175259136642
],
[
6.342136745472,
8.549508624139,
6.332690896668
],
[
6.3340878179699995,
2.8640619977829997,
0.003164454378
],
[
6.359422458726,
2.833597711385,
3.1586386240079998
],
[
6.339979594889999,
2.8497193228,
6.330552751818
],
[
6.316783098984,
5.697035370901,
0.008229481956
],
[
6.3347150071259986,
5.703894539258999,
3.1699755431459997
],
[
6.320299159403999,
5.693597234143,
6.342203265533999
],
[
1.580155564212,
1.4302648913279998,
1.5912644145659998
],
[
1.5750525251699998,
1.43067541512,
4.7595674532959995
],
[
1.576820058246,
1.433018821766,
7.9159158865979995
],
[
1.5979259236319998,
4.281215785504,
1.58807145159
],
[
1.5987526729739998,
4.27192768471,
4.748068985435999
],
[
1.5902666136359997,
4.27466450999,
7.942409877005999
],
[
1.574976502242,
7.119902281393999,
1.5803741301299998
],
[
1.5973652545379997,
7.131371289833,
4.7526778754459995
],
[
1.580108049882,
7.128805516133,
7.937515901015999
],
[
4.759976076534,
1.433275399136,
1.582759349496
],
[
4.755718792565999,
1.425663603826,
4.764252366234
],
[
4.748838717581999,
1.442888497932,
7.927841983427999
],
[
4.763511142686,
4.266274429991,
1.585325123316
],
[
4.7493708780779995,
4.285988124586,
4.7528584299
],
[
4.745911834854,
4.289691391293,
7.936660643075999
],
[
4.74962745546,
7.123896335787,
1.5875963082899998
],
[
4.736637037637999,
7.116224672424,
4.747109195969999
],
[
4.733206503012,
7.12789039018,
7.930065654071999
],
[
7.916657110145999,
1.430649757383,
1.5897819674699998
],
[
7.910708316029999,
1.41758996925,
4.76079332301
],
[
7.917284299301999,
1.4294181860069999,
7.926359536331999
],
[
7.892728893558,
4.2712947938640005,
1.5718500593279998
],
[
7.919365426955999,
4.284123662364,
4.754901546089999
],
[
7.926397547795999,
4.280138160549999,
7.927908503489999
],
[
7.919698027265999,
7.1170799303239995,
1.565103024468
],
[
7.91132600232,
7.1372982270800005,
4.759529441831999
],
[
7.934959630062,
7.137110070342,
7.941858710777999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_2_strain_-0.1000"
] | 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_3253227758485456568037905
|
3253227758485456568037905012775628645855785448931288104927886120823137566321475944336704973416656433842262390624535557270750271329347171894522992958701578
| 2025-04-16T18:13:40
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -563.004438
|
[
[
-0.26556498,
0.35165649,
0.71657598
],
[
-0.52154744,
1.89455337,
-0.56832993
],
[
3.79603712,
3.27470984,
1.49889797
],
[
2.19133208,
0.88340016,
-0.02100763
],
[
-0.06425593,
-0.48322014,
2.0009393
],
[
0.20725731,
-0.86407288,
2.21079944
],
[
-3.61626885,
2.02817826,
-1.03839941
],
[
-0.57037292,
3.72885492,
1.0000235
],
[
0.86236478,
1.02381105,
-1.34968255
],
[
-2.13871903,
2.41559185,
-5.5462152
],
[
3.03561994,
0.83164273,
4.86763649
],
[
0.59506563,
-1.72648646,
0.76383284
],
[
-2.63317701,
-1.21327731,
-1.33582933
],
[
-1.59831477,
0.28473522,
-1.22730851
],
[
-1.83021883,
0.85488756,
-0.0538876
],
[
-1.36395323,
1.69420859,
1.37498388
],
[
-3.2261788,
1.82893941,
1.41006952
],
[
-3.82178722,
-1.4070605,
-3.23499535
],
[
-1.42951453,
0.26418167,
-1.46745056
],
[
1.15260024,
2.81661085,
2.34117548
],
[
-2.49464082,
-2.06084157,
0.46375764
],
[
0.03429079,
0.23713186,
-0.69825866
],
[
-0.00530149,
2.96766926,
0.59586166
],
[
-3.7756186,
4.37622249,
0.73459508
],
[
2.81780472,
-0.12218186,
4.5498252
],
[
-0.74814545,
-0.79776048,
0.08961973
],
[
0.68776548,
-3.57528229,
0.09504197
],
[
0.23708716,
-1.46062211,
-0.94414653
],
[
-0.48056523,
1.86326693,
-1.34776566
],
[
-1.33665893,
0.9921446,
-0.35655134
],
[
4.29673749,
-3.20596309,
0.02767462
],
[
0.02614016,
-1.35465226,
0.3088498
],
[
-0.8701265,
-3.86685529,
0.21153546
],
[
0.32457533,
-2.31533151,
-0.70824587
],
[
1.64415337,
0.7541979,
1.63777476
],
[
-1.32600836,
1.78878228,
-0.74350228
],
[
1.90517611,
0.41439072,
-0.4438469
],
[
0.25324791,
-1.96978569,
1.45552567
],
[
2.52881361,
0.69616261,
-1.38754786
],
[
3.68984328,
-2.57102414,
-1.01232908
],
[
-1.06750422,
-1.90784886,
-1.47459573
],
[
0.33992382,
-1.75027946,
1.01255387
],
[
3.18770918,
-3.19795101,
1.37618916
],
[
-1.88015282,
3.13474088,
-0.6109015
],
[
0.94894381,
3.45457517,
-1.37403109
],
[
2.20731099,
0.05413693,
-3.09321758
],
[
1.90815118,
-1.87927903,
-1.57191236
],
[
1.08991424,
-3.51912864,
2.1714526
],
[
-0.04393206,
1.1230966,
0.29350173
],
[
0.96624686,
-1.2204917,
-1.15561209
],
[
-1.39875399,
-1.74507405,
-1.11199383
],
[
-1.50315154,
-1.84355941,
-1.48506162
],
[
-3.31677911,
-0.15311703,
-0.52955116
],
[
2.39310004,
0.17866659,
2.68348383
]
] |
[
[
0.09777987518116206,
0.0015502036215956248,
0.004418170823429856
],
[
0,
0.1030806890176287,
-0.006921640133821631
],
[
0,
0,
0.10686661993264308
]
] | true
| null | null | null | null | null | 6.416362
| 3.080306
| null |
CO_8844605255422159050125488
|
8844605255422159050125488788371121192380126172654045574410637603066352418929789124760717447606912203740668894570031324509289943334589262114343264793363177
|
8158134676586763644881720797906940021331406295078186095879688512145078467012907649524397113834332528645567796818312240844627165688975436224234079194231293
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.024541964237,
9.447673418661,
9.234507039263999
],
[
9.36119536139,
9.372459905622,
3.1955962166339997
],
[
9.185111256796999,
9.11284618151,
6.153909345079
],
[
9.258217392853,
3.103873342208,
9.436323823339999
],
[
9.371467642916999,
3.1405681620509998,
3.050933764366
],
[
0.15793987227299996,
3.3022786326029996,
6.084450955728999
],
[
0.302148718733,
6.21080852362,
9.445074635386
],
[
9.426656349557,
5.9449577196479995,
3.0846423459729997
],
[
0.043782410593,
6.231466488126,
6.416528207668999
],
[
3.103835541724,
9.326579568166999,
0.297735512226
],
[
2.7071761628699997,
9.402265587256,
2.9217695105379997
],
[
3.1131628111509997,
0.07062075423299999,
6.188458987454999
],
[
3.27597894586,
3.2954461951199994,
0.205502331266
],
[
3.191523214483,
3.1735774347039998,
3.3896355511269998
],
[
3.436215197536,
3.086352817874,
6.38469075002
],
[
3.2819797726949997,
6.179301820205999,
9.394724390697998
],
[
3.3526855780169997,
6.209287054138999,
3.1534108764899997
],
[
3.523203561341,
6.4937073458759995,
6.480203122967
],
[
6.396267148245,
9.44463992982,
0.12731203011199999
],
[
6.077760270060999,
9.155522927945999,
2.9653440184689996
],
[
6.455500506672999,
0.23012934659199996,
6.219427033972
],
[
6.228404648921999,
3.069295349469,
0.055906915836
],
[
6.187419474145,
2.938883679669,
3.1428739915749997
],
[
6.575743846277,
2.9468312314299996,
6.260440559111999
],
[
6.152756430317,
6.296010814556,
9.063223596139
],
[
6.448516867254,
6.324635231065,
2.9727718135749996
],
[
6.389538662092999,
6.715558386472,
6.239196687104
],
[
1.3868336071129999,
1.7934061628959999,
1.646135477232
],
[
1.502087282829,
1.3683775208,
4.900530346728
],
[
1.6951910553429999,
1.5092599246679999,
7.936069863985
],
[
1.336237659279,
4.81880570032,
1.5693437939859998
],
[
1.7404476848119999,
4.840654380071999,
4.770156477412
],
[
1.823363046466,
4.938954538714,
7.791662564984
],
[
1.4026531096669999,
7.940653172669999,
1.5690697404769998
],
[
1.494508285787,
7.653662448021,
4.521202489788
],
[
1.7105475019679999,
7.81666758515,
7.896284854574999
],
[
4.448937414501,
1.576516435825,
1.6978181889809998
],
[
4.649591833694,
1.630571127945,
4.6530978285849995
],
[
4.454890990731,
1.4663469252069998,
8.180620095222999
],
[
4.5410382937669995,
4.863930028095,
1.691448807427
],
[
5.016549482245,
4.903885139683,
4.928200301015999
],
[
4.880146435731,
4.71570488021,
7.739157692708
],
[
4.454191681777,
7.966461453120999,
1.532752925474
],
[
4.879541627987,
7.752539064043999,
4.674814206642999
],
[
4.66779276674,
7.897305467642999,
8.045908620368
],
[
7.603227152243999,
1.486078777855,
1.8404488652339999
],
[
7.828130581922999,
1.70499083082,
4.72543850484
],
[
7.926922146857,
1.851344854747,
7.777969339654999
],
[
7.711620040114,
4.567498632567,
1.503599302189
],
[
7.775975364123999,
4.84517153791,
4.854602758668
],
[
8.062739285868998,
4.924902208787,
7.968360927441999
],
[
8.025779862637998,
7.979030114051,
1.5572854395899998
],
[
8.111171155993999,
7.760146411449,
4.571959089679
],
[
7.719491990907,
7.980097977723999,
7.769794984989999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_24_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_3249489826215413791965932
|
3249489826215413791965932842126997506522283113126045895862042332268357415342499403060069176519261664607111903378764104276279458041642232038863214564355064
| 2025-04-16T17:58:24
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -517.539667
|
[
[
-0.85602119,
0.73660345,
0.62926656
],
[
2.62090996,
0.71364117,
-2.9138613
],
[
2.356607,
-3.88587728,
-6.96080863
],
[
-5.77129686,
5.39730118,
-4.81426867
],
[
0.36944984,
-0.64356357,
3.86118243
],
[
-7.60636073,
0.91046729,
0.61106954
],
[
-0.09117979,
4.95982545,
-1.94107622
],
[
5.05768175,
-0.13292413,
-2.03055009
],
[
0.06785766,
-1.45817607,
-1.8245541
],
[
-2.89002863,
1.38016493,
0.94573248
],
[
3.53396937,
-0.00531923,
-3.71165282
],
[
1.26662416,
-3.23883095,
0.54608645
],
[
1.16949748,
-2.56357751,
-3.01289345
],
[
2.92941977,
-1.71825869,
0.41031544
],
[
7.93261908,
-4.87954723,
0.50298698
],
[
-1.46595663,
0.43177731,
2.15717948
],
[
2.26523312,
-2.32984004,
-0.28239007
],
[
-0.60848985,
5.44149145,
0.04170523
],
[
-0.2881359,
-2.7571276,
-3.94065741
],
[
3.86252339,
0.42990063,
-0.26776217
],
[
6.17096768,
1.96299805,
6.38271222
],
[
1.8719042,
-1.63830354,
-2.2039681
],
[
-6.42312814,
-0.84521415,
-2.26227473
],
[
2.18066145,
4.38535029,
3.56532372
],
[
-0.5833305,
-4.56938349,
-1.81449982
],
[
-2.79166697,
-4.15539127,
-1.37016836
],
[
2.63486033,
3.39349333,
-1.93383736
],
[
-0.2138661,
1.18525977,
0.89229613
],
[
-3.69923362,
1.0137776,
-0.32402334
],
[
-2.84133004,
-1.22839458,
4.38679083
],
[
-0.31436354,
-1.60540807,
0.60511798
],
[
-2.96977145,
-3.20488951,
4.45714092
],
[
0.77531644,
4.17614992,
2.90725645
],
[
-4.18466359,
-4.21991181,
0.32674395
],
[
0.94737462,
0.39828997,
0.5975853
],
[
0.19988077,
2.368464,
2.00058473
],
[
-0.7172556,
-5.680875,
2.22792554
],
[
-6.22482829,
1.00596191,
-4.85115201
],
[
1.44576246,
0.34105531,
2.01912223
],
[
1.30024136,
0.24673417,
-0.8311265
],
[
-0.9023516,
-1.08998731,
-0.7270235
],
[
2.64860773,
-3.59232559,
1.05369095
],
[
-3.62497005,
-2.37891745,
2.91594945
],
[
0.95784787,
4.29962026,
1.48110154
],
[
3.34768338,
3.92906161,
-2.3910407
],
[
0.20047356,
2.37718827,
0.80538908
],
[
-3.49392499,
2.22599874,
-1.31175486
],
[
-0.69728238,
-1.70836011,
3.43416606
],
[
-0.06413346,
1.50543115,
2.49113255
],
[
4.78998356,
3.69075118,
0.8204039
],
[
-1.1781895,
0.77157607,
0.77579971
],
[
-0.12153572,
-0.48596447,
0.38154809
],
[
0.02643587,
0.46081049,
-0.68101977
],
[
-2.30709876,
-0.12277629,
-1.83094192
]
] |
[
[
0.282724416346695,
-0.00068947454709982,
-0.021085153510186586
],
[
0,
0.25692634922762697,
-0.00099753671302604
],
[
0,
0,
0.23260957322789566
]
] | true
| null | null | null | null | null | 9.326812
| 4.379703
| null |
CO_9845444052470095745434181
|
9845444052470095745434181067807831514529125443835310773816562236084242739974256732491742468718829730155780894650601575080510793754585422310774714242403806
|
6349896021222767950220604541212949435596048763075503138088377166086100911162792656209958328602567776266062740546742731235306545662529294534304346558503922
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.48676628258899995,
8.844973051643999,
7.596224612582999
],
[
0.228154271303,
2.703273262897,
0.891288162115
],
[
3.3918657796829996,
8.000992195255,
1.788700002638
],
[
3.753758163378,
6.012318182135999,
9.142283308424998
],
[
8.174675969113999,
3.9457468216139997,
7.4986143127739995
],
[
8.079494350402,
2.6438131015649997,
5.181246191033
],
[
1.2159376189489999,
0.28524245226399997,
1.3768070287319998
],
[
5.635116602420999,
3.6959895737049995,
3.386346909019
],
[
5.66449702861,
8.046107072908999,
7.718745431347999
],
[
8.548806259504,
8.729076767699999,
2.597356306729
],
[
4.838461951999999,
1.7910152822829999,
4.501593488713
],
[
4.02074298187,
2.489086270432,
1.6800614116219998
],
[
6.170399806223999,
4.737818163349999,
6.380872901136
],
[
1.8328793183129997,
2.344244265865,
3.0736329550079997
],
[
0.827651047301,
7.551837394245999,
1.07882581336
],
[
2.7195652715009997,
6.6089893719549995,
3.4603130060859995
],
[
2.818574189218,
7.886929234785,
6.530458866445
],
[
0.87366368645,
2.379814521309,
5.644906927777
],
[
9.264605674649,
1.1594636958529998,
3.8360025664409996
],
[
9.363983147085,
7.694184566869,
5.288769667771
],
[
4.5582942147129994,
5.207508077291999,
1.536343971454
],
[
7.803286213813999,
1.238948663584,
0.27871241865299995
],
[
2.5801098359039996,
4.338522200737,
1.20885947832
],
[
3.044895137047,
2.1972003831049998,
5.869696956004
],
[
6.912952513919999,
6.810588803248,
2.471338943194
],
[
3.707348619147,
4.466420138351,
4.408935052308
],
[
4.688167227616,
3.010250993461,
8.510297016429
],
[
1.409022491221,
4.018560003918999,
7.882024621985999
],
[
9.114112497724,
4.837195635786,
5.230367919991
],
[
5.3744633649989995,
0.7391506641359998,
9.041667870138
],
[
1.221692742638,
6.575280790347999,
8.017199152769999
],
[
1.83965505507,
0.213393182301,
5.1258401316099995
],
[
8.159064369222,
3.3797318243189998,
2.5173421322219998
],
[
2.694220046979,
2.1600614075749998,
8.788877133387999
],
[
6.913585672027,
7.342545564458999,
5.107516346991
],
[
1.8488972734079998,
5.366789866747,
5.625798783115
],
[
4.545479850636999,
0.42827003359899996,
6.278858844941
],
[
8.31563397395,
7.700119242856999,
0.291715785149
],
[
5.455904507776999,
8.890248581355,
3.241353702516
],
[
2.815521800135,
8.898394585657,
8.879957399585999
],
[
9.132814287182999,
5.295006747631,
0.5720441744929999
],
[
6.573182863486,
3.9162057433679998,
0.626344569759
],
[
6.806865455573999,
1.485625172047,
2.307502195417
],
[
2.922431019008,
9.363718543696999,
3.294293280358
],
[
6.487262363354,
1.4380438128119999,
7.254508237222999
],
[
7.588702316267,
0.030854645065,
5.551312929392999
],
[
5.421449366610999,
5.974735050919,
4.392368990195
],
[
9.253775835983,
1.7369322397999998,
7.589798530303
],
[
8.206343324585,
6.417813424125,
7.140426376511
],
[
5.933069467429999,
5.539254574997,
8.606622099782
],
[
3.878433609731,
4.884814795504999,
6.892625303649
],
[
9.244561968008,
6.3871477814799995,
3.152711567536
],
[
5.742970833394,
8.076224608536,
0.823048838374
],
[
1.2246884309949997,
4.511724018424999,
3.258845876487
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_36_of_40_of_AIMD_NVT_simulation_at_6000_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_3257000826848659568744160
|
3257000826848659568744160881444056649409921991293160815234851867166571904658192059592427405226722042249598667588130011250231777699436017847433148961275297
| 2025-04-16T18:47:29
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -559.048025
|
[
[
-4.45212598,
3.21839834,
4.66178132
],
[
-1.02983935,
-1.14332463,
-3.39495883
],
[
2.31333937,
2.37000195,
2.42459444
],
[
-1.7442101,
0.04101862,
3.29108078
],
[
-2.99344015,
-2.74572191,
0.23783368
],
[
-2.67276994,
-4.80698278,
-1.01169414
],
[
1.31530283,
-1.33384643,
-1.71092294
],
[
-0.09723643,
1.9516881,
-1.47064157
],
[
0.54485851,
4.02915915,
0.09519693
],
[
-3.29491734,
3.65564744,
2.95908101
],
[
-1.59853725,
1.49129204,
0.69955935
],
[
-1.48341997,
2.04873439,
1.14294948
],
[
2.41667236,
-2.80170073,
1.86461738
],
[
0.08873016,
-0.02095044,
0.24230188
],
[
1.92455259,
-2.9183918,
-1.79025949
],
[
-0.50520589,
2.19233801,
-1.93745046
],
[
0.96453398,
0.75950531,
-1.09593533
],
[
3.04060705,
-2.45213182,
1.91080427
],
[
-4.39327818,
3.72931627,
-0.5605793
],
[
0.64750676,
5.12349106,
-0.44531371
],
[
0.97835609,
-0.4703959,
-0.0143868
],
[
-0.28411211,
-1.70995208,
-1.73485955
],
[
-0.14592727,
-1.94337937,
1.8623467
],
[
-1.62107197,
-1.01471133,
-2.13334903
],
[
-1.5047069,
-1.57452475,
-0.89093623
],
[
-1.07340373,
-2.99419214,
2.98291236
],
[
-2.62601576,
0.51171374,
-0.67882239
],
[
1.11107608,
0.10444012,
3.31468459
],
[
0.70758699,
1.88364335,
0.67805901
],
[
1.29017305,
1.52345697,
-4.32141818
],
[
0.20959674,
-1.86769733,
1.30783398
],
[
1.80198111,
-1.74428236,
1.37060878
],
[
2.19958718,
3.6462791,
0.30634125
],
[
-0.49093359,
2.05232708,
0.2461079
],
[
-1.42822437,
1.52503726,
-2.58195115
],
[
2.37008178,
-5.64208068,
-3.76253357
],
[
-2.11170621,
-1.28730503,
0.34978154
],
[
-0.65637811,
1.99933755,
1.3641238
],
[
0.87887798,
3.71409619,
-1.16972214
],
[
-0.95028988,
-0.74686475,
-0.00708097
],
[
-0.29124926,
0.6695918,
-1.41197228
],
[
-1.2621508,
2.11074628,
2.99252418
],
[
-0.95806817,
-0.98696463,
1.29674683
],
[
-0.6366206,
-4.0171337,
0.92204184
],
[
2.93814376,
-4.87903867,
-3.50953123
],
[
1.07677937,
1.14864133,
-0.39427586
],
[
-0.41702629,
-0.20681248,
0.60274271
],
[
2.77452997,
-1.21720334,
1.31331221
],
[
4.46208295,
-1.88566278,
-0.53246771
],
[
1.05473838,
-1.30847117,
-3.6749981
],
[
0.16869152,
-0.2995832,
-1.54111765
],
[
1.61767814,
2.5562251,
4.77136997
],
[
-1.74856061,
-1.64567824,
0.24583012
],
[
3.57536152,
1.60885791,
-3.67998969
]
] |
[
[
0.11029876962738415,
0.002758796965713407,
-0.004831364969072454
],
[
0,
0.13053180110415952,
-0.0062036606145439025
],
[
0,
0,
0.11681700230187257
]
] | true
| null | null | null | null | null | 7.204979
| 3.43692
| null |
CO_3228311331067483144287379
|
3228311331067483144287379093703729787947651794015932551025715377003823563751286287493555439949517834592072204975165899111057313076131370309295514554878306
|
8621759113706518728676123324513667080502889740811680324308557902651938217260152857786517708580883945899573915022962263479075115423155512373170411641052452
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.11870296988099999,
9.120453528914998,
9.143861478632
],
[
0.18766050281799998,
0.07464650577899999,
3.402922421253
],
[
9.133844350372,
9.244165062926,
6.215618635208999
],
[
9.403172798872,
3.056821189749,
9.207744296591999
],
[
0.309897817953,
3.380582335209,
3.0463882561649998
],
[
0.185572026077,
3.4644332588419995,
6.212292192616999
],
[
9.398022482926999,
6.266327984495,
0.071140510888
],
[
9.411384954020999,
6.24010389872,
3.2976386231919994
],
[
9.304248932243999,
6.087352142875999,
6.472746977498
],
[
3.3386521483319997,
9.238523340689,
0.018616738369999997
],
[
3.34713835699,
9.353729765799999,
2.96270743471
],
[
3.278511578288,
0.003184690777,
6.129131127816999
],
[
2.984839618092,
3.3954379254209996,
9.300686236627
],
[
3.2223495091849994,
3.0997814398149997,
3.0647120407839994
],
[
2.8738195965839997,
3.3961844849799996,
6.406690631708
],
[
3.2405598923519996,
6.096424259036,
0.16566062113
],
[
3.1570869735589997,
6.274067633594,
3.2990372411
],
[
2.839657409169,
6.500294080213,
6.325306189656
],
[
6.769168922904999,
9.280803182043,
0.09469021241999999
],
[
6.458467844666999,
9.103518912083,
3.0953682333079997
],
[
6.2185954233239995,
0.116633393382,
6.266809940666
],
[
6.321960846821999,
3.2920725019229997,
0.15374401854899997
],
[
6.371262128079,
3.37539421878,
3.1435260499239996
],
[
6.445993684947,
3.169353230617,
6.369116950612
],
[
6.1744917086169995,
6.303202356636999,
0.039199101907999995
],
[
6.296606172179,
6.546448471177,
3.0085405215599996
],
[
6.2562919559929995,
6.313380136953999,
6.3331403399649995
],
[
1.4625763269279999,
1.5190407999029998,
1.196073464607
],
[
1.674684292773,
1.458021368606,
4.645471580938
],
[
1.507265949137,
1.384830181461,
8.127160760726
],
[
1.5484117759709999,
4.825175081874,
1.4862488800329998
],
[
1.4962471080509998,
4.904726200452,
4.602284527968
],
[
1.336823566781,
4.63263831662,
7.956841229943
],
[
1.643498893473,
7.677760256571,
1.6477608980439997
],
[
1.629843468628,
7.851623582728999,
4.919874744415
],
[
1.568379881644,
8.088112860754,
7.984293831447999
],
[
5.02812588047,
1.745768102935,
1.5049506694919998
],
[
4.926234675848,
1.5225089943099999,
4.430008822137999
],
[
4.64615198965,
1.318272979258,
8.073550224293
],
[
4.723472879671999,
4.791693303171,
1.6727281177259998
],
[
4.666592601373,
4.725750358832999,
4.842601104997999
],
[
4.765025061709,
4.438646232731999,
7.6006661694529996
],
[
4.825354634172999,
7.9252116749559995,
1.4678683946879998
],
[
4.778293031593,
8.133690794337,
4.67091130667
],
[
4.526022051498,
8.100936674950999,
7.986316157341999
],
[
7.943828413325999,
1.43443386659,
1.6975535855929997
],
[
8.024570247149999,
1.754651216675,
4.61903014238
],
[
7.635026809408999,
1.642109725686,
7.742654237477999
],
[
7.597972884967999,
4.8694394486379995,
1.720252776235
],
[
7.721646618495,
4.903818988836,
5.017399993135
],
[
7.748201458504999,
4.723104324953,
8.108610173203
],
[
7.9397932116589995,
7.6195664114529995,
1.300166547422
],
[
7.9850970917329995,
7.9168861183549994,
4.726062212826
],
[
7.4811882896499995,
7.6267107029289996,
7.9837268241879995
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_35_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_3231321934643072109447234
|
3231321934643072109447234854543336262136981836915359391487365175071358286495435658025791514887398606160586743261817695453745693568868177597720451866774793
| 2025-04-16T20:41:30
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -569.561778
|
[
[
0.62737967,
0.61553514,
0.50337361
],
[
0.67928488,
0.58991092,
0.76121351
],
[
0.65054693,
0.57570951,
0.56401081
],
[
0.54840876,
0.21804662,
0.16336519
],
[
0.60882331,
0.42792014,
1.33655269
],
[
0.68577033,
0.79876552,
0.6083062
],
[
0.56319211,
1.39094233,
0.44260005
],
[
0.62786247,
1.08193786,
1.06348494
],
[
0.63330399,
0.5519824,
0.53684184
],
[
0.2733854,
0.4937166,
0.13868276
],
[
0.56581201,
0.47259556,
1.41602091
],
[
0.28082261,
0.17723692,
0.43231438
],
[
0.48516324,
0.39708736,
0.40391853
],
[
0.65788949,
0.57806954,
0.79926787
],
[
0.54491509,
1.43284949,
0.43669104
],
[
0.64512838,
0.78845115,
0.53246155
],
[
0.79959939,
0.7544561,
0.7849406
],
[
0.9189909,
0.5574105,
0.54849595
],
[
1.54791437,
0.49695549,
0.49511264
],
[
1.2594362,
0.47463207,
1.07042377
],
[
1.51706925,
0.54978822,
0.46579914
],
[
0.996303,
0.57368947,
0.5602711
],
[
0.79287825,
0.77721537,
0.71437105
],
[
1.29420447,
1.03874422,
0.4080029
],
[
0.81032324,
0.74675871,
0.77812862
],
[
0.68690745,
0.57425375,
0.55208858
],
[
-0.46385828,
-0.23955706,
-0.26284399
],
[
-0.08825149,
0.05163797,
-1.02513394
],
[
-0.63212754,
-0.48421881,
-0.64068774
],
[
-0.07519115,
-1.0643057,
0.08095725
],
[
-0.38607641,
-0.85528962,
-0.79899107
],
[
-0.41468542,
-0.97322875,
-0.99945378
],
[
-0.60050288,
-0.67092079,
-0.57556577
],
[
-0.42371027,
-1.03588513,
-0.87268367
],
[
-1.09033812,
-0.41580036,
-0.40681784
],
[
-1.13762686,
-0.07946836,
-0.00363535
],
[
-0.91158717,
-0.23797794,
-0.77144767
],
[
-1.08850732,
-0.39771661,
-0.90914881
],
[
-0.93048827,
-0.808817,
-0.21711746
],
[
-0.75381571,
-0.67826067,
-0.69363202
],
[
-0.77651579,
-0.71962978,
-1.26373602
],
[
-1.1248718,
-1.00902492,
-0.37492021
],
[
-0.79248545,
-1.27966042,
-0.67055598
],
[
-1.08211478,
-0.6475435,
-0.68814149
],
[
-0.72202237,
-0.55407334,
-0.54724405
],
[
-1.00912139,
-0.38172465,
-0.9397594
],
[
-0.49566326,
-1.0912737,
-0.29452768
],
[
-1.06380566,
-0.97797063,
-0.40877734
],
[
-1.37308616,
-0.69242711,
-0.68479302
],
[
-0.8411484,
-0.95421413,
-0.60593603
],
[
-0.50316771,
-0.35433851,
-1.08674857
],
[
-0.84826479,
-0.6255947,
-0.91563121
],
[
-0.07228074,
0.0426233,
0.06023262
]
] |
[
[
0.03181350254290267,
0.003054051554913315,
0.0036162554894272492
],
[
0,
0.031946702589158146,
0.0035706487822444203
],
[
0,
0,
0.03196175086766065
]
] | true
| null | null | null | null | null | 1.719669
| 1.251704
| null |
CO_1179574236217211845132598
|
11795742362172118451325989621457547049715715045410272916387894889408052483201585517593580127865426607740597403789045751736800247643288565199002679141775841
|
4020535672535399648726256999582430374054866191831103031634556186596120557342083224493739225412469761980849991625160294103285090498806089463738759157045347
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.404514716053999,
9.404741518958,
3.104704952856
],
[
9.398665091155,
9.406055085777,
6.298515096620999
],
[
9.402530190643999,
3.0958218391159997,
9.408994073408
],
[
9.406253538318,
3.116328601686,
3.123038187596
],
[
9.404977771982999,
3.1143157259129994,
6.226514624721999
],
[
9.398598940307998,
6.2960958656449995,
9.405554229363998
],
[
9.409617781394,
6.221534410955,
3.113597516717
],
[
9.408833421351,
6.2421545749769995,
6.242466428969999
],
[
3.0965494984329998,
9.408625518688998,
9.410647844583
],
[
3.1163002513229996,
9.413095425922,
3.1246447081659996
],
[
3.1042607971689997,
9.413605732456,
6.222394371966
],
[
3.113191161514,
3.121346615937,
9.414796447701999
],
[
3.0949240776209996,
3.1049979066069997,
3.103665439546
],
[
3.0925237468869997,
3.0997625395729997,
6.26013815524
],
[
3.104421449226,
6.222167569061999,
9.416591970692
],
[
3.095802938874,
6.261602923995,
3.1019644177659997
],
[
3.098373371786,
6.258522184548999,
6.256206904903999
],
[
6.291068401273,
9.408738920141,
9.406584292553
],
[
6.216705399124,
9.413964837054,
3.1100631714629996
],
[
6.229396911626999,
9.41789608739,
6.239782594606
],
[
6.2172346059,
3.107539989156,
9.413256077979
],
[
6.245792871561999,
3.101595863047,
3.1020022182499996
],
[
6.252993863764,
3.1027298775669996,
6.25824813104
],
[
6.2284991501319995,
6.2428916844149995,
9.423906364346
],
[
6.254742136149,
6.256613260106999,
3.1035236877309997
],
[
6.258144179708999,
6.26590272905,
6.268501512325
],
[
1.6176528125379999,
1.5979493102529998,
1.601219052119
],
[
1.5799184793849999,
1.574635861746,
4.790426986956999
],
[
1.61956173698,
1.60670957242,
7.934047538090999
],
[
1.580768990275,
4.791683853049999,
1.571318869275
],
[
1.605121952092,
4.769428818094999,
4.765507017879999
],
[
1.5993573782819999,
4.7886314639670005,
7.931307003001
],
[
1.6187962771789999,
7.935238253336999,
1.6153658832559998
],
[
1.60122850224,
7.934368842205,
4.783329946086
],
[
1.645748022271,
7.922886945189999,
7.922546740834
],
[
4.797845331942,
1.582781866048,
1.5745035600519999
],
[
4.769192565069999,
1.5972500012989999,
4.762983835573
],
[
4.795917507257999,
1.5993101276769999,
7.923869757773999
],
[
4.772207153669,
4.768086900913,
1.596002585327
],
[
4.769381567489999,
4.765885022719999,
4.767066287845
],
[
4.763229538719,
4.761169412340999,
7.949574086894
],
[
4.8001133609819995,
7.934056988211999,
1.597779208075
],
[
4.76541251667,
7.948581824189,
4.757483865150999
],
[
4.799621954689999,
7.9118303036199995,
7.914429086894999
],
[
7.942514846506999,
1.609894263197,
1.610442370215
],
[
7.930333640538,
1.5976658066229998,
4.785843678271999
],
[
7.931127450701999,
1.643215389843,
7.913446274310999
],
[
7.93564460854,
4.787544700051999,
1.5999905363889997
],
[
7.954573200903,
4.758220974588999,
4.758636779913
],
[
7.9211859234099995,
4.791646052566,
7.909354371917999
],
[
7.933905786275999,
7.920023558526999,
1.642034124718
],
[
7.923075947609999,
7.908371559333999,
4.7886503642089995
],
[
7.91031828426,
7.903013340726999,
7.901236717979
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_1_of_12_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_3611091519863632580937504
|
3611091519863632580937504789375040341154383952196056866869445613522594336738465890274153246009998032267507691917805079406156217051586833507366294240325403
| 2025-04-16T18:30:32
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -515.682463
|
[
[
-1.308034,
-3.04174922,
-0.31793902
],
[
1.39034452,
-1.05133446,
2.85411128
],
[
1.14009636,
2.23112093,
-1.075558
],
[
0.58813146,
-0.93822288,
-3.21142176
],
[
1.53815362,
1.26310916,
1.53040423
],
[
-0.45665384,
-1.0709693,
-2.37010543
],
[
0.29276121,
4.0628187,
3.17254336
],
[
2.26171224,
-0.5731841,
0.84139908
],
[
1.8391374,
-3.08250687,
2.11419506
],
[
2.28850757,
0.20560067,
-1.2815435
],
[
0.84747755,
2.33789925,
-0.3948886
],
[
-1.37564192,
4.85583878,
-3.06968711
],
[
-0.6325195,
-1.10018044,
-0.68249884
],
[
1.63262642,
1.52803415,
-1.28442584
],
[
-3.86938594,
-4.9231804,
-0.05013468
],
[
2.62579716,
6.66922734,
-3.61874268
],
[
-2.88428183,
4.96758537,
1.32355687
],
[
-3.41575961,
-0.27505127,
-1.31796425
],
[
1.9844673,
-0.86813079,
3.33201879
],
[
-2.06516466,
-1.23630403,
0.75217967
],
[
-0.20996941,
-0.48782597,
4.29964642
],
[
0.03115777,
7.1211899,
-0.18174047
],
[
0.32096527,
-2.16876903,
-2.15323706
],
[
-2.84657512,
-0.36005216,
-1.19455633
],
[
-1.01522351,
0.66173112,
0.69714794
],
[
-7.58890495,
1.38692215,
-1.76441211
],
[
-5.78210248,
0.6798178,
-0.34319808
],
[
1.85867649,
-4.46656279,
-0.83174089
],
[
0.00298867,
-3.72182535,
-1.92496441
],
[
0.29123697,
0.31945462,
-1.72831655
],
[
-0.94898574,
0.35643278,
-1.81854425
],
[
5.42247266,
3.75992006,
0.48507741
],
[
-3.35108597,
0.0322771,
0.29503915
],
[
-2.31169261,
-7.43756984,
5.18268586
],
[
1.44833753,
0.43853545,
5.23668919
],
[
2.02293668,
2.42695437,
-1.09681931
],
[
-1.73110572,
-1.64954171,
4.77981344
],
[
-0.33965651,
2.05623218,
-4.90163173
],
[
-2.56115185,
-6.57147078,
2.97797959
],
[
-1.45370542,
-5.73612328,
-0.43135504
],
[
0.77486994,
-4.37911386,
3.99883042
],
[
2.94018955,
3.02185053,
-2.58349185
],
[
1.16602163,
1.60244421,
-1.02595821
],
[
-0.68666254,
-0.4378506,
-0.85172909
],
[
-1.0715992,
2.53077992,
-1.98263655
],
[
2.79988628,
-0.07010081,
-0.55756731
],
[
0.17071559,
-7.20371307,
1.6592308
],
[
5.13788848,
-6.0520876,
0.70926321
],
[
0.17847961,
2.75811652,
1.37265216
],
[
0.76048703,
0.2883281,
-1.3055917
],
[
-1.47963675,
8.89452079,
1.16408009
],
[
0.17540436,
-0.12543361,
0.84002653
],
[
2.41671444,
-0.98771154,
-2.58149692
],
[
3.03685733,
3.5598238,
-1.68467296
]
] |
[
[
0.2657310526647276,
-0.015149247395633949,
-0.01112537766972264
],
[
0,
0.26373141669550443,
0.003954894808561171
],
[
0,
0,
0.24048727524660185
]
] | true
| null | null | null | null | null | 9.355298
| 4.305383
| null |
CO_1499542696795262516888774
|
1499542696795262516888774971263457510559569866426574318737942178225151779304134840616313719288658070853816840516970866602062373924475653385541415179671163
|
2418211653980416728835187070556837272118616842697934422926717064336994383033518411182925794836550542216438267045844293354492849374812448242961751692268757
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.106117695357998,
2.8741125503349996,
4.31690977401
],
[
6.324200525498999,
2.9715243976029995,
7.069266965380999
],
[
5.218432417168,
4.905501110374,
2.439822789659
],
[
4.975545407226,
9.315863130953,
2.48982337987
],
[
0.386802902651,
8.222758184761998,
0.34905911937699996
],
[
9.258765499871,
6.256329756476999,
8.825978308434
],
[
5.045863757586999,
6.511350721783,
0.486255976055
],
[
0.5131226700579999,
4.0404181337919995,
1.770914874916
],
[
6.872921801364,
8.122482950831,
3.301843927037
],
[
6.879130530860999,
6.722579826374999,
7.76374690755
],
[
3.8030972451189995,
7.651744073458,
6.091736999019999
],
[
2.34240149227,
9.281710393658999,
8.491198321888
],
[
1.7264237052479998,
3.8559234215089995,
4.251193632575999
],
[
3.1484873634489996,
2.261102101307,
2.7227310620359995
],
[
2.170654993216,
5.242558576080999,
8.925648734621
],
[
4.160878826178999,
7.039149429754,
3.679621964133
],
[
5.534595665343999,
8.483534273757,
8.422165187983
],
[
2.185302680766,
3.8151933999989995,
6.969426437016
],
[
0.9733624629999998,
1.3015557152089998,
2.4822160324649998
],
[
1.755681279864,
7.549238610970999,
2.717136590404
],
[
2.770321871392,
5.689889503737,
1.581770703101
],
[
4.997961094237999,
1.248965791844,
4.391206625311999
],
[
7.612800124816999,
4.397273602994,
2.4618226713469995
],
[
1.94171636187,
6.208512144217,
5.634436193709
],
[
0.11329750066899999,
8.678339068050999,
3.9434031916059995
],
[
5.997623243981,
2.6291465137729997,
2.4790313416879997
],
[
7.352477641629999,
1.9389002258119998,
9.230348986024
],
[
4.408594847951999,
4.084956554065,
0.228579526748
],
[
6.618675745979999,
3.844384823768,
4.764401353723
],
[
4.696190380345,
1.3949323608099997,
0.38286220219399997
],
[
9.300346032271,
3.6873238127479997,
8.892866264872
],
[
7.609275229684,
0.651784295491,
4.9745247941579995
],
[
2.97433108354,
9.357405862869,
4.212845041558
],
[
5.897489761865,
8.931120354679999,
5.396794000921999
],
[
8.439969215946999,
4.5373716468189995,
6.2177732627969995
],
[
8.891855101925,
5.571347185913,
4.280952063605
],
[
4.061302901202,
0.848828768462,
6.62444031979
],
[
7.237318467123999,
8.031912991167,
1.1171271537729999
],
[
3.7511026793769995,
5.061012301549999,
4.269337864895999
],
[
4.664825428746,
5.786356338905,
7.662706213817999
],
[
6.952076014859999,
4.931725196149,
9.082237239590999
],
[
5.664449778004999,
5.664865583329,
5.643385458296
],
[
7.971347165677999,
9.00020073919,
7.963711467909999
],
[
1.6748071443459998,
1.5050924213069998,
5.900107445381999
],
[
4.228759045322,
3.1076628407289997,
6.184178082642
],
[
8.605100630301,
1.9073651720349998,
6.995943476541999
],
[
2.189252831344,
3.0019443371019996,
9.362603429419
],
[
7.605778684914,
1.3575287818919999,
2.347353355674
],
[
0.866973000782,
8.202119120497999,
6.4537333340459995
],
[
8.108714124534,
7.391468840875999,
5.813790040168
],
[
2.769310708445,
7.023443328651999,
8.136686482694
],
[
3.003900512149,
9.088531020177,
1.194722097304
],
[
9.332731596937998,
1.261345450354,
0.499174291462
],
[
8.635964725487,
6.330862860803999,
1.986783988919
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_27_of_40_of_AIMD_NVT_simulation_at_6000_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_3700742204680838082198609
|
3700742204680838082198609930828402700377181234169524476369487307813170299264738848352754005706605956148851187843891251102972418114648510988253774270455021
| 2025-04-16T16:03:23
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -559.659017
|
[
[
-1.60220975,
2.69885542,
0.07791589
],
[
1.87960174,
2.71990252,
1.46711539
],
[
1.36208257,
2.1834402,
-1.48294356
],
[
-0.24219395,
0.16365957,
0.46550978
],
[
-0.52744581,
-0.48501159,
-0.27429137
],
[
-1.19384637,
-2.00280577,
0.54859054
],
[
-3.01588395,
-0.86717332,
0.8597967
],
[
0.86420228,
1.93071239,
0.77941941
],
[
0.44377786,
-2.61116892,
-1.47009655
],
[
1.48960764,
-0.22067293,
0.5707068
],
[
-3.05619593,
-0.29708389,
0.76547975
],
[
-1.56285315,
0.54601217,
1.57416594
],
[
-2.50981737,
2.34444221,
4.40288108
],
[
3.74822623,
-2.23462593,
0.44365241
],
[
-0.76425778,
-0.49584589,
-0.83529153
],
[
1.30469107,
1.39606331,
-0.22482432
],
[
0.85859222,
-5.09798523,
1.01774035
],
[
0.02457082,
0.18308482,
-1.51362287
],
[
-0.07961331,
-1.37783258,
-1.95668757
],
[
-0.53732796,
-1.43670516,
0.55997195
],
[
-1.88996664,
0.87834317,
-1.75625158
],
[
0.91312147,
1.31543742,
2.09947842
],
[
0.46931652,
0.1163729,
-2.19099926
],
[
0.73756151,
-0.27389457,
-1.39395161
],
[
-0.93770255,
1.29887305,
0.5975821
],
[
-2.22978683,
0.47709828,
-1.18722545
],
[
2.30926029,
0.95431382,
0.00476686
],
[
-2.11302268,
-0.89720691,
1.16654811
],
[
-2.03276577,
0.34438191,
-2.30621
],
[
-1.88397035,
-2.7486965,
0.49695018
],
[
-1.97772041,
-1.47162867,
-2.06337213
],
[
-0.5609264,
0.53310489,
-0.06108787
],
[
-0.38607775,
2.24520789,
-1.62386775
],
[
0.24145528,
1.0711465,
-1.95720357
],
[
-3.19184903,
0.11322992,
2.46090392
],
[
2.90479148,
-0.43024958,
-1.68371331
],
[
0.23418964,
0.67209048,
0.1505363
],
[
-1.45376141,
-0.65710374,
3.45463739
],
[
2.90832558,
0.90748665,
-1.16958245
],
[
0.45882519,
-0.36930843,
0.27282849
],
[
1.61765651,
-0.15668406,
-1.41179237
],
[
2.91066039,
1.61139885,
0.36513411
],
[
2.90779016,
0.36220189,
0.68713922
],
[
2.50600729,
-0.68026939,
0.53593913
],
[
-0.3957082,
-2.59835952,
-0.66570465
],
[
0.65796078,
1.99712695,
-2.00840899
],
[
1.07496639,
-0.08158166,
2.41101957
],
[
2.4568261,
1.56282513,
-2.06932833
],
[
0.55001993,
-2.2869008,
1.58482336
],
[
-0.74180615,
-1.18545883,
0.1383438
],
[
2.55430863,
-0.96894482,
-2.38358752
],
[
-1.56755726,
1.80522997,
-0.89977649
],
[
-1.80643326,
1.22390959,
2.64052944
],
[
-2.12769555,
-1.72275318,
1.98971472
]
] |
[
[
0.10184666152382295,
-0.0008096485638095762,
-0.004450121108645253
],
[
0,
0.09890590584256266,
-0.002838719490070342
],
[
0,
0,
0.11795643972487557
]
] | true
| null | null | null | null | null | 5.583991
| 2.65063
| null |
CO_6574629047674741358868041
|
6574629047674741358868041469073161691221870138771492473368816270824808680196742524232292040105643920462606409838307482639686849860565411667553467354154622
|
2870192247708118851845341651618011076504299440641940435305174248138778537433089355336323231242121259427413965615964458448353715456630782788600971699731119
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.062947255981,
9.223355896484,
0.12360758268
],
[
9.371751146547,
9.184251295786,
2.9998275099979996
],
[
9.366988285562998,
9.347955741868999,
6.3283774789809994
],
[
9.368197901051,
3.004429718925,
0.042364892443
],
[
0.013060067221999998,
3.136419558932,
3.2444722424459997
],
[
0.02211328314,
3.3662465016519993,
6.299753062472
],
[
0.29127162946199997,
6.2453770662379995,
9.379386844315
],
[
9.367706494759,
5.827596666949,
2.8689716845109996
],
[
0.0038083987629999997,
6.493206489463,
6.609915483812999
],
[
2.9365589499029996,
0.00878861253,
9.397937431837999
],
[
3.6536908321089996,
0.19471974320499996,
2.872506029765
],
[
3.4332573096629995,
9.435057507126,
5.978997055489999
],
[
3.2860716750879995,
2.8128096154080002,
9.048188453627999
],
[
2.731973280374,
3.495722609473,
3.3484991744139996
],
[
3.15293837044,
3.164259615398,
6.210232066239
],
[
3.036257726453,
6.148551126471999,
9.367177287982999
],
[
3.197505141076,
6.711617686015,
3.0638709800149995
],
[
3.0357096194349995,
6.473777040686999,
6.602884593789
],
[
6.279624304742,
0.058042643181999996,
0.437228748307
],
[
6.5147149648589995,
0.070913707984,
3.1776882373389994
],
[
6.574392478974,
9.333733309764,
6.26174467581
],
[
6.106819392136,
3.016525873805,
9.232106708529999
],
[
6.382488871826999,
3.3694689929129997,
3.3900135559669997
],
[
6.199411677693999,
3.10956231505,
6.405717269245
],
[
6.174661810794999,
6.2453770662379995,
9.375871399303
],
[
6.4403330624679995,
6.255668248006999,
3.2881318014659997
],
[
5.870122211448999,
6.260837464194,
6.368578293715
],
[
1.8527434726549998,
1.7156694675499997,
1.485625172047
],
[
1.745116044586,
1.432118586945,
4.882953121667999
],
[
1.5348130518519998,
1.6684755632759998,
7.6869741245459995
],
[
1.828050306482,
4.814609846596,
1.6768389203609997
],
[
1.507851856639,
4.990249795502,
4.947922703543
],
[
1.4906998870239998,
4.423800092641,
8.084455663926999
],
[
1.5360888181869998,
7.814881512280999,
1.681686832434
],
[
1.915719078999,
8.065082915877,
4.487210404551
],
[
1.4245301397819998,
8.043659491569999,
7.973208839514999
],
[
4.830325397819,
1.8764538262439998,
1.5876675786049999
],
[
4.929457167109,
1.775139079003,
4.432739907107
],
[
4.57310255432,
1.334016880844,
7.755081146592999
],
[
4.668095170612,
4.730702222236999,
1.6303065245569999
],
[
4.476012011166,
4.869420548396,
4.855840724519
],
[
4.422959031872,
4.588024295378999,
7.816884937933
],
[
4.478232789601,
7.765967685984999,
1.3043813013880001
],
[
4.788877167113,
7.972925335885,
4.581919517213
],
[
4.826006692521999,
8.209528015361998,
7.968398727925999
],
[
7.920798468449,
1.5053570246949999,
1.7697903105169999
],
[
7.910044230750999,
1.632404451419,
4.666876105002999
],
[
7.585697177788999,
1.292956105099,
8.204472200627
],
[
7.674840169182,
4.723501230035,
1.295687190068
],
[
7.878357975038,
4.859960977275,
4.982056540594999
],
[
7.529100403119999,
4.793280923498999,
8.015167376754999
],
[
7.965488090658,
7.54393709309,
1.5578146463659999
],
[
8.342746371099,
7.495004366552,
4.451044791484
],
[
7.918076833600999,
7.946928053013999,
7.82139264565
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_25_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_3708986726467222999735804
|
3708986726467222999735804993347865753276259791273417888122985746547704650088358251861349194549455384892138402108885698010740947174040452472486701943086632
| 2025-04-16T21:52:07
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.464582
|
[
[
-0.14928319,
0.07555633,
-0.02706413
],
[
0.08004685,
0.14333623,
0.07273788
],
[
-0.1300423,
-0.14976741,
0.13220126
],
[
-0.17443234,
-0.05978188,
0.05399445
],
[
0.27890351,
-0.16068661,
0.02438855
],
[
0.11639299,
-0.03641427,
-0.20230102
],
[
0.03344434,
-0.0811289,
-0.12471434
],
[
0.16821497,
0.03943357,
-0.05474887
],
[
-0.07380124,
0.18165804,
0.12148612
],
[
-0.05543201,
-0.09572722,
-0.25981967
],
[
-0.16533177,
0.00351895,
-0.06886838
],
[
0.11887269,
-0.07938293,
0.26722856
],
[
-0.03054029,
0.12495434,
0.15685808
],
[
0.1390631,
0.08742216,
-0.0319316
],
[
0.12451181,
-0.04697821,
-0.1529251
],
[
0.12189158,
0.00813394,
0.18839679
],
[
0.23103315,
0.05347956,
-0.28459876
],
[
0.21638417,
0.17924761,
0.04290873
],
[
-0.05562281,
0.10971853,
0.00998121
],
[
0.03398124,
-0.04022407,
-0.07357107
],
[
0.04372207,
-0.24416394,
-0.16220271
],
[
0.05855103,
-0.26502865,
-0.1102107
],
[
-0.23832742,
0.03248445,
-0.05723618
],
[
-0.19301799,
0.28339783,
0.1747741
],
[
-0.04335445,
0.03364378,
0.16037626
],
[
-0.10556448,
0.2260359,
-0.16771349
],
[
0.08464223,
0.01049888,
-0.05696123
],
[
-0.06385565,
0.01930279,
0.18514363
],
[
-0.017478,
0.02245021,
-0.13728802
],
[
0.00103943,
0.01640823,
-0.02838756
],
[
-0.04346354,
-0.06444647,
-0.09714081
],
[
-0.07104095,
-0.08626408,
0.05865815
],
[
0.0366845,
0.16658732,
-0.15043164
],
[
-0.08911178,
-0.01224543,
-0.10468232
],
[
0.13698051,
-0.05981912,
0.09686473
],
[
0.0837974,
0.04224043,
0.02546036
],
[
0.24567091,
0.13107366,
0.1130545
],
[
-0.082502,
0.07865285,
0.06923509
],
[
0.06649373,
-0.08127245,
-0.00174878
],
[
-0.00008643,
-0.15722688,
0.25960553
],
[
-0.18537635,
-0.14119667,
0.00411151
],
[
-0.12686463,
-0.19402207,
0.03362994
],
[
0.06423417,
0.04517092,
-0.00213521
],
[
-0.11101044,
-0.13241089,
0.13953354
],
[
0.04490608,
0.27784336,
-0.18681228
],
[
0.01386715,
-0.20556067,
-0.16599413
],
[
0.0460634,
-0.06105409,
0.10252651
],
[
0.00794917,
-0.10829794,
0.08278734
],
[
-0.00711981,
-0.07363198,
0.11061423
],
[
-0.03270014,
-0.05857374,
0.06108157
],
[
0.01257677,
0.08434131,
-0.06519918
],
[
-0.03867073,
0.01193288,
0.04677777
],
[
-0.21131951,
0.05178121,
0.13539407
],
[
-0.11456871,
0.1550013,
-0.15512326
]
] |
[
[
0.00395166794834309,
0.00019306860179094682,
-0.026999264274871638
],
[
0,
0.0040490604567433724,
0.00017396958386574406
],
[
0,
0,
0.002759876746792185
]
] | true
| null | null | null | null | null | 0.384859
| 0.199311
| null |
CO_3539223569283870702065547
|
3539223569283870702065547679898109926236381673089751001057636049753665853597745884171307957669493882821475903171492660401626897465085814480392510398295324
|
9134867757318492117838310064282113054015522211272668430507788871204866838172439412597495408567525769585098545844642465858685851133545464027304011491347716
|
[
[
9.502866,
0,
0.380115
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] |
[
[
0.015005025414,
9.497572903637998,
0.0022061859389999995
],
[
9.497943515411999,
9.496033439345998,
3.5381481011999996
],
[
0.0048939759900000004,
0.010025523629999998,
6.325360386021
],
[
0.012610303182,
3.169794988692,
0.0026045459909999997
],
[
9.482396826635998,
3.178784699928,
3.545138028726
],
[
9.493629214248,
3.1681129814099998,
6.7313376253619985
],
[
9.501136478387998,
6.339418925795999,
0.39170583565199996
],
[
9.486863173656,
6.331930667387999,
3.551312991222
],
[
9.502514393958,
6.321040382951999,
6.710074012737
],
[
3.17609538885,
9.502020244926,
0.144709763769
],
[
3.178509116814,
9.49934993958,
3.3012877864049996
],
[
3.1590092357819994,
9.501355044305999,
6.4463365510649995
],
[
3.1719426364079997,
3.159959522382,
9.618749009657998
],
[
3.1556072097539998,
3.160586711538,
3.294565458129
],
[
3.1615845124679995,
3.1657847792399996,
6.470795407787999
],
[
3.154105756926,
6.332187244769999,
9.618092550999
],
[
3.148565586048,
6.328965773195999,
3.3144013602359994
],
[
3.14791939116,
6.319149312617999,
6.457800047957999
],
[
6.34306802634,
9.493942808825999,
0.25828433703
],
[
6.335446727807999,
0.00030409171199999996,
3.42609246621
],
[
6.333299080091999,
0.010291603877999999,
6.605817569676
],
[
6.329288870639999,
3.186415501326,
0.259624240614
],
[
6.343343609453999,
3.1667730773039997,
3.4198133527709995
],
[
6.346165960655999,
3.1477673453039996,
6.577262978292
],
[
6.335133133229999,
6.334867052981999,
9.746550133406998
],
[
6.337584872657999,
6.321125908746,
3.4313760597869996
],
[
6.3295454480219995,
6.33551324787,
6.593028612471
],
[
1.5849260029439998,
1.585277608986,
1.637442321534
],
[
1.583053938342,
1.588527589158,
4.821340703643
],
[
1.5857242436879997,
1.5764874579359998,
7.985084647481999
],
[
1.586085352596,
4.756859136486,
1.6582714635059999
],
[
1.5866080102259998,
4.753057990086,
4.817130554024999
],
[
1.5816665199059998,
4.735135584809999,
7.996240251783
],
[
1.5923572441559999,
7.920135159102,
1.6592825686859998
],
[
1.5739026783839998,
7.925656324247999,
4.809362150646
],
[
1.5796994266439999,
7.912295294651999,
7.9782581684339995
],
[
4.734337344066,
1.5761548576259998,
1.762620653745
],
[
4.75870269249,
1.584108756468,
4.9325920165529995
],
[
4.747660362197999,
1.588233000312,
8.105261811849
],
[
4.746025869246,
4.762380301632,
1.7531957116889998
],
[
4.766485539744,
4.759519938966,
4.938795107658
],
[
4.759795522079999,
4.762522844622,
8.096605461611999
],
[
4.749380380943999,
7.909758029429999,
1.778255909802
],
[
4.76160106662,
7.929409956318,
4.9377824820719995
],
[
4.746434492483999,
7.903182046157999,
8.118383749289999
],
[
7.915526269091999,
1.6048820215439998,
1.9079522852579998
],
[
7.918624203407999,
1.5870736506599998,
5.060385918
],
[
7.9188807807899995,
1.5889742238599998,
8.235892889397
],
[
7.9184626546859995,
4.76535469869,
1.890584467353
],
[
7.923337624943999,
4.754131813943999,
5.065839042803999
],
[
7.920401239349999,
4.7449615482539995,
8.238338927163
],
[
7.922377835477999,
7.924649020452,
1.8992081283389997
],
[
7.93289750814,
7.9188902836559985,
5.064377882489999
],
[
7.931890204343999,
7.909520457779999,
8.244262634147999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_6_strain_0.0400"
] | 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_3728994100180297246461943
|
372899410018029724646194350830357093409342413197132523080419916023188996959692088285928468670540222820208744179756131490772133744724630571101057195702590
| 2025-04-16T20:15:40
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -561.808151
|
[
[
-1.08266024,
0.7368737,
-0.99381755
],
[
-1.7245896,
-0.7509462,
1.85009493
],
[
0.29801044,
2.28123678,
-0.24176938
],
[
1.56552754,
-0.74398225,
1.63184712
],
[
2.27599111,
-0.91460571,
-1.86605902
],
[
-0.7661706,
-2.85737009,
1.0695345
],
[
-1.45495094,
-0.31695467,
-0.88488311
],
[
1.07242045,
1.55167102,
-2.50563394
],
[
-0.81472466,
-1.46264017,
-0.8311425
],
[
-1.26069497,
1.86104294,
1.63370069
],
[
-3.26829298,
-1.07346478,
-0.01394704
],
[
-2.18684758,
1.34815803,
-2.55843
],
[
-2.17200422,
0.43438795,
-1.06795003
],
[
-1.40519099,
2.29351852,
1.1040039
],
[
3.22912077,
-2.49136223,
1.77875517
],
[
0.26722571,
-2.29985541,
-0.82198544
],
[
0.0776857,
-0.4235975,
0.98982232
],
[
-1.69318875,
-2.42352778,
0.21760507
],
[
4.33723455,
0.67916276,
1.33103863
],
[
2.67092986,
0.2502148,
0.09565493
],
[
1.08183175,
1.37093779,
-0.68079947
],
[
-0.12105128,
0.18536076,
-0.82292347
],
[
-0.75475681,
-1.78916292,
0.96522044
],
[
-0.17202849,
-0.12681617,
-2.62429196
],
[
2.89021164,
-1.00275378,
1.85582109
],
[
0.66087979,
-2.11526789,
-0.24735934
],
[
-0.70836303,
1.91773984,
0.46517158
],
[
-0.33326101,
0.76913399,
1.92646799
],
[
2.80968534,
0.1245563,
1.29113005
],
[
-0.5787057,
-0.29307906,
-4.06352414
],
[
3.0468543,
-0.53994694,
1.31765737
],
[
-0.37873188,
1.7941304,
-3.74088021
],
[
1.1611672,
1.52792108,
1.50197403
],
[
0.28198809,
1.49121342,
0.50413223
],
[
1.61379957,
0.79129618,
0.39342428
],
[
0.84569831,
-2.15720011,
-1.08503533
],
[
-1.61649545,
-1.10248094,
0.99012327
],
[
-1.16140193,
-0.6333035,
-0.26094923
],
[
-0.43386804,
0.56508614,
-0.91325449
],
[
1.72689195,
0.12399974,
2.15862294
],
[
-2.58289789,
1.3882244,
1.74939443
],
[
0.51883405,
-2.049645,
-1.50575491
],
[
-3.42864207,
-1.57488362,
-1.12340525
],
[
-0.74118406,
-3.09974674,
0.95367199
],
[
-1.08833248,
2.00098228,
-2.95619506
],
[
1.6171926,
-2.10061598,
-1.62860377
],
[
-2.79187527,
-2.69167323,
1.67309404
],
[
1.09618218,
0.50257974,
0.52765827
],
[
-2.16915514,
4.20527425,
0.48146302
],
[
-1.02335302,
1.0268077,
1.7012187
],
[
0.07117065,
1.80515339,
-2.29377317
],
[
1.52227095,
2.00762009,
2.03302649
],
[
0.45975478,
0.1516653,
1.12316567
],
[
0.71485979,
1.84893341,
0.41787267
]
] |
[
[
0.10841596846748845,
-0.003622128749514705,
0.0032465521793738064
],
[
0,
0.09626158439572707,
-0.002434769019443178
],
[
0,
0,
0.10685049187306181
]
] | true
| null | null | null | null | null | 4.756193
| 2.696349
| null |
CO_6281529789700481721210087
|
6281529789700481721210087160006229931578641414442586920991068840282050680179117406566604979020782771223349126793113836929677964629492288472496948434425332
|
12394023756462641822654523625091258116215071548569050961927255897413280873054338144960278074556990897256212463182977259924928597690902884980013390318351467
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.273526588872999,
9.278506802639999,
0.12954225866799998
],
[
0.14846140090999999,
0.080467780315,
2.929528059879
],
[
9.349458311108,
9.251687359242,
6.316527027246999
],
[
9.302812513851999,
2.95807687542,
9.170765973119
],
[
0.066169747242,
3.192241423679,
3.31566945406
],
[
9.418453644528999,
3.404481691218,
6.252322905173
],
[
0.14704388276,
6.259306544592,
9.426353945685
],
[
9.389025967734998,
6.206763871832,
3.3227759450519994
],
[
0.139776739711,
6.393422661824,
6.395189834450999
],
[
3.3426968001199997,
9.259379757736,
0.06769121672299999
],
[
3.4501163255269995,
0.248812235809,
3.152739917899
],
[
3.3880951814039997,
9.417262929283,
6.65647622998
],
[
3.2485357944759996,
3.1231610391689997,
0.07553481715299999
],
[
3.2835012421759995,
2.9927777197319996,
3.0862772169059998
],
[
2.91120427526,
3.255217030023,
6.207132426551
],
[
2.989233924357,
6.533123800567,
0.077538242805
],
[
3.0969180531519998,
6.4386036903249995,
3.094735075201
],
[
3.400229136768,
6.732285100642,
6.097794526581
],
[
6.107074545403,
9.372837910462,
9.348796802637999
],
[
6.326298452360999,
0.213241980365,
3.1784347968980002
],
[
6.303088955185,
9.291084913691,
6.378510370885999
],
[
6.242929484898999,
3.1522296113649997,
0.058458448505999995
],
[
6.367028473871,
3.408138888045,
2.977969380125
],
[
6.30530973362,
3.214808312627,
6.651855120811
],
[
5.941527325725,
6.154929958146999,
9.329896560638
],
[
6.2431657379239995,
6.521131597017999,
3.1447073150489997
],
[
6.357361000088,
6.007167866191,
6.1473509611049995
],
[
1.6870639512829997,
1.464532501975,
1.469852920098
],
[
1.3370031190799998,
1.478509230934,
4.70852278825
],
[
1.676772769514,
1.477195664115,
8.375765093873
],
[
1.3196621470449998,
4.643969011698999,
1.4835272451850001
],
[
1.6764798157629999,
4.716234086986,
4.925129011691
],
[
1.4644191005229998,
4.5755312354169995,
7.830058406607
],
[
1.490066728917,
7.749685127501999,
1.6201759948449999
],
[
1.4432319292409999,
7.885662918571,
4.661385584702
],
[
1.4510188289449997,
8.097988237198999,
7.9986674654889995
],
[
4.901825013304999,
1.716302625657,
1.5206756708359999
],
[
5.031027067617,
1.8172299179369997,
4.870176558076
],
[
4.735682436004,
1.6175772115699998,
7.977536994932999
],
[
4.372278032949,
4.809393379804,
1.4363427910319997
],
[
4.924571454552,
4.6556682614969995,
4.477155475807
],
[
4.40422889205,
4.907013129734,
7.895802898404
],
[
4.970054886924999,
8.071830302271,
1.726896211298
],
[
4.827754964906999,
8.293397839236999,
4.63490634566
],
[
4.7758170998909995,
7.733336418171999,
8.026696524375
],
[
7.77726058058,
1.686742647169,
1.6676628528699997
],
[
8.059053738679,
1.851354304868,
4.641946685804999
],
[
7.761393827420999,
1.341520276918,
7.792135071033999
],
[
8.257109374597,
4.293312821873,
1.4766570072179999
],
[
7.9429306518309994,
4.724077687416,
4.578432422564
],
[
7.7975783407299994,
4.583629989114,
8.135930473014
],
[
7.689109851892,
7.363968988766,
1.2050794299199998
],
[
7.835822980417,
7.919503801872,
4.556782195353
],
[
7.730076126427,
7.4921031794049995,
7.743712651029999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 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_3389747449336624052538242
|
3389747449336624052538242182557831314657383294645569206400283830320674321523125870368586982096834430925394574009232012474318823774494443114125594027044343
| 2025-04-16T15:43:48
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -544.369632
|
[
[
0.74290279,
1.36092744,
1.79509759
],
[
2.26094251,
0.13911085,
-1.67814727
],
[
-0.25370049,
0.37212317,
-1.1782169
],
[
-0.3921145,
-2.41069618,
3.6327657
],
[
4.41023903,
0.16272046,
-1.11536925
],
[
3.16087243,
-0.64344746,
-0.41786336
],
[
-2.38646457,
-0.48880931,
0.39370083
],
[
1.30872907,
-1.80604364,
0.74742115
],
[
1.81103497,
-0.36474239,
0.31874658
],
[
0.62559152,
-0.00732561,
1.44936819
],
[
-2.06127798,
-0.90182626,
3.17235607
],
[
2.39134343,
0.66161578,
-5.86443803
],
[
1.3572748,
-1.19819654,
-0.91680095
],
[
-1.80365332,
-0.93602708,
1.05696253
],
[
2.24510064,
-0.85239387,
-0.49592354
],
[
-2.5339515,
0.37191097,
-2.07196022
],
[
1.62915028,
-1.48178899,
-0.77502497
],
[
1.89372973,
0.77809979,
0.4032555
],
[
1.57102809,
-2.15039207,
-2.46404295
],
[
-1.63516988,
0.28338499,
0.91543508
],
[
2.22656221,
-0.59449361,
0.09601286
],
[
0.65442733,
1.96430904,
-3.48190431
],
[
-5.20982214,
-0.58095739,
1.43228884
],
[
-0.95393739,
-2.00354559,
2.08512036
],
[
-0.24415982,
1.61063723,
1.88087481
],
[
1.37838853,
-0.69108705,
0.85955936
],
[
1.43527799,
0.05440241,
-0.7878905
],
[
2.09248115,
3.98292371,
2.00801715
],
[
-1.08336098,
-1.27684693,
-0.27797702
],
[
-0.95193088,
6.98858324,
-0.27156093
],
[
0.53573769,
0.80778815,
2.59671919
],
[
-0.97073497,
-1.16754651,
1.43093311
],
[
1.91617029,
-1.07515798,
0.26325901
],
[
-2.86133521,
-0.80194689,
0.96807399
],
[
-1.18934266,
-0.75540996,
-1.84113165
],
[
-0.05613954,
-2.22078885,
3.43035393
],
[
-0.32388005,
1.60781887,
2.32175291
],
[
1.20708767,
1.22822453,
-1.65068143
],
[
-2.98647571,
-1.17304958,
-0.7639865
],
[
-0.3394255,
-1.10971379,
0.56783421
],
[
0.11737576,
1.54429413,
1.71728738
],
[
-0.68614896,
1.89814509,
-0.62731589
],
[
1.15786984,
2.1727668,
-1.34768463
],
[
-2.10765476,
0.58055857,
-0.92522554
],
[
-2.04602212,
-0.06131009,
-0.5510986
],
[
2.55408387,
-1.66158356,
-1.9833868
],
[
-3.01623213,
2.51921037,
1.20756819
],
[
2.00812441,
-1.10511097,
-0.46323035
],
[
1.8008814,
0.15239384,
-0.60160997
],
[
-1.06266479,
0.70336777,
0.89535923
],
[
-5.02394677,
-2.30097982,
-1.56046828
],
[
0.51779357,
1.85957369,
-3.80304288
],
[
-2.83065435,
-1.98367296,
0.26985898
]
] |
[
[
0.10800156971058456,
0.0018771525941367675,
-0.0018873761860849643
],
[
0,
0.10740664778523275,
-0.006645952675731368
],
[
0,
0,
0.10542196023036614
]
] | true
| null | null | null | null | null | 7.058344
| 2.957643
| null |
CO_1229311961608911022476962
|
12293119616089110224769624965263484345262699914491624227681161916717851926006248819983602762380763376274741856083428189717371077404723528444375790044952046
|
7016581503704203152518568075284288174797801965396357832841302113449439960881949379374609118973605120052661506652613856513097397602303496976836380726844700
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
1.5153363524709997,
1.428848845079,
1.5347658012469998
],
[
9.070708091971,
9.197094010225,
6.2958218121359995
],
[
9.328904297932999,
3.0536175987299994,
0.111209023928
],
[
9.188862954834,
3.2762435492479995,
3.0072553051039996
],
[
9.139467172366999,
3.146956443847,
6.443961908932
],
[
9.157412952146,
6.329568194227,
0.295458033065
],
[
0.23957946759199997,
6.339689273817999,
3.2696946153949997
],
[
1.4686527547309998,
7.953458086624999,
4.763106687145999
],
[
1.365495233895,
1.582092007215,
7.737333819354999
],
[
3.209903699828,
9.356810505245999,
3.0153257084379996
],
[
3.4009662462059995,
0.082008150038,
5.733397860821
],
[
3.0150422048079997,
3.0639465809829995,
0.506517035479
],
[
2.891557473701,
3.104686052614,
3.3616159423619996
],
[
3.2973267691989996,
3.1945850536869997,
6.1739436015989995
],
[
2.7738562166459997,
6.2725178137499995,
0.133700311908
],
[
3.3288901733389995,
6.127023750834,
3.3865264613179997
],
[
2.775755690967,
6.485580241816,
6.508052629553999
],
[
6.083950099316,
9.419332505782,
0.002910637268
],
[
6.146235846827,
0.06972299273799999,
3.534496455936
],
[
6.297201529802,
9.335264229365999,
6.274143234562
],
[
6.006478007358,
3.207380517521,
9.290026500139
],
[
6.290520294255,
3.057718951244,
3.463771750372
],
[
6.558497375451999,
3.2070592134069997,
6.309978093394
],
[
6.445870833373999,
6.512494186423999,
9.315900931437
],
[
6.5106703130709995,
6.3495362999000005,
3.198884858742
],
[
6.346266558033999,
6.38374573792,
6.384095392397
],
[
3.137893777808,
9.352208296319,
0.33722756788499997
],
[
1.168214507899,
1.258718316716,
4.860773687680999
],
[
0.135939990585,
0.07936211615799998,
0.10506644527799999
],
[
1.481089113967,
4.217277148307,
1.7087236286149998
],
[
1.413993254867,
4.599421141304999,
4.661196582282
],
[
1.691496058032,
4.558095762171999,
7.928046711255999
],
[
1.5349548036669998,
7.799052559605999,
1.6825373433239998
],
[
0.229562339332,
0.11117122344399999,
3.145737378238
],
[
1.8313200483479997,
8.200002293393998,
8.087489152767999
],
[
4.845001435732,
1.8017128192549998,
1.41808515726
],
[
4.677668143185,
1.6402197014859998,
4.491718112268
],
[
4.2744598304779995,
1.2885712489549999,
8.033198207623
],
[
5.044209986412,
4.813844386795,
1.768353892125
],
[
4.808278265526,
4.762303426860999,
4.778321381955999
],
[
4.627535251279999,
4.581371410195,
7.705288459044
],
[
4.874523613736,
7.618082742455999,
1.749633202424
],
[
4.625626326838,
7.486537058135999,
4.967030848205
],
[
4.839529815673,
7.737485021291,
8.007597829834
],
[
7.886967035269,
1.5640611763469998,
1.6456818714239998
],
[
7.6898186109669995,
1.6121622922369998,
4.890437617499999
],
[
8.042884581647998,
1.282731074177,
7.882875132875999
],
[
7.636671130462999,
4.80481952124,
1.6611328192589998
],
[
7.798854107065,
4.893348254768,
4.851522019222
],
[
7.850820322443999,
4.595206387338999,
8.045974771215
],
[
8.270405694844,
8.165216397993,
1.9365660459249998
],
[
0.011009390965,
6.052348894692,
7.009277597272999
],
[
8.146079902968,
8.015866685709,
8.116576625206
]
] |
[
true,
true,
true
] |
Mo53
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_5_of_12_of_Vacancy_AIMD_NVT_simulation_at_6000_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_3431892928980001273463855
|
3431892928980001273463855322392424156459600045380352314866343766334894097643175894093425775602473069900988902947457129357132811908228127184359335710288087
| 2025-04-16T16:50:24
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.499438
|
[
[
0.11145299,
1.37146401,
-0.04061903
],
[
0.54609754,
0.89973015,
-0.57614249
],
[
1.32354822,
0.6854383,
1.46772051
],
[
0.05755933,
0.77082207,
1.58888145
],
[
0.41659719,
0.25742604,
-0.45422586
],
[
-0.01242957,
1.38217473,
0.69155966
],
[
0.55631897,
0.52262399,
0.78317288
],
[
-0.46921184,
1.62287402,
-0.31646003
],
[
-0.20429996,
0.04280629,
-0.21843047
],
[
0.56895393,
0.31047403,
0.33720705
],
[
0.2484571,
1.70507131,
0.30389147
],
[
0.4945904,
0.36372549,
0.11277952
],
[
-0.13209715,
0.57566942,
-0.54412406
],
[
0.19082415,
0.92262382,
0.93761273
],
[
0.79087527,
0.90826243,
0.38248634
],
[
0.5715963,
-0.56663902,
1.08943479
],
[
0.732289,
0.1362638,
-0.50928683
],
[
0.58578294,
1.45824042,
0.1673548
],
[
0.58365484,
1.14210228,
0.59826945
],
[
1.4199797,
0.96975331,
0.54076277
],
[
0.3889937,
0.9691193,
0.11587511
],
[
1.24270566,
0.76598595,
-0.09753467
],
[
1.26431235,
0.71165324,
0.00259713
],
[
1.26876257,
0.40321739,
0.1284279
],
[
0.75923595,
1.58313996,
0.1680971
],
[
1.59019203,
1.11690644,
0.05246742
],
[
0.56919828,
0.1873828,
0.63199507
],
[
-1.44330457,
-0.99066742,
-0.13272589
],
[
-0.52121695,
-0.67350977,
-1.07246533
],
[
0.07116652,
-1.73096742,
-0.79201704
],
[
-0.04320915,
-0.87337896,
-0.80023493
],
[
-0.26131047,
-1.21858682,
0.55210789
],
[
0.71023781,
-0.45541544,
-0.19487857
],
[
-0.18560715,
-1.5052527,
-0.49639367
],
[
-0.4580381,
-0.41041806,
-1.30085296
],
[
-0.48082185,
0.07369258,
0.00642468
],
[
0.21036088,
-1.12513968,
-0.22355935
],
[
-0.72348151,
-1.52620894,
0.80879829
],
[
0.08444807,
-1.14175947,
0.74891298
],
[
-0.757888,
-1.43280305,
-0.85665644
],
[
-1.32842963,
-0.48169096,
1.07394177
],
[
-0.54534457,
0.18294466,
-0.35280353
],
[
-0.47390847,
-0.6393022,
-0.28587231
],
[
-1.04365986,
-0.56533495,
-0.87387276
],
[
-0.50927041,
-0.45740157,
-0.17918671
],
[
-0.84921414,
-0.04963309,
0.04239589
],
[
-0.73191905,
-0.78981791,
-1.32641063
],
[
-0.24162621,
-0.5644314,
0.96300204
],
[
-0.8282204,
-0.39628709,
-1.26499273
],
[
-0.76045101,
-1.18886235,
0.43632281
],
[
-1.31914146,
-0.35907194,
-0.87641
],
[
-0.77617199,
-1.09502528,
-0.04688808
],
[
-1.16498288,
-0.83032698,
-0.40056747
],
[
-1.09293531,
-0.97365578,
-0.49888762
]
] |
[
[
0.04500444524274511,
0.0018032593675954356,
0.0014180209413276693
],
[
0,
0.044883996599633824,
0.0045020379815543495
],
[
0,
0,
0.045966786085810306
]
] | true
| null | null | null | null | null | 2.091843
| 1.326362
| null |
CO_7217039580819380265757407
|
7217039580819380265757407739816831283218031693464913106443170069099885657605035478409524640622152090006362306086922652658075787848801532012826391074240642
|
3953152552894853181080522701952026432144552991170733429303882083231141880686176105960419034868284972735156105010498537424785114119130689526163272884681038
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.442126197634,
9.370097375372,
0.002532632428
],
[
9.412556769025,
9.393977831138999,
3.199943272294
],
[
9.360297599894999,
9.409523280184,
6.234443276241
],
[
9.420693323206,
3.078225713814,
9.355903293629998
],
[
9.42488917693,
3.1029661305919998,
3.1657432843949995
],
[
9.429973342028,
3.072876945328,
6.240255100656
],
[
9.404892720893999,
6.250952637627999,
9.446501603657
],
[
0.036449116696999996,
6.217678761586999,
3.192619428519
],
[
0.022226684591999998,
6.286494542708999,
6.343299220039999
],
[
3.104676602493,
0.016670013443999997,
9.413246627858
],
[
3.1286610095909997,
9.342871576771,
3.1516248036209995
],
[
3.116772757373,
9.425815288788,
6.305338083983
],
[
3.1351532427179998,
3.171347206148,
0.028794518686999997
],
[
3.1294548197549994,
3.1099592201319997,
3.0833760297589996
],
[
3.0777721080059997,
3.1017754153459998,
6.250395080489
],
[
3.095982491173,
6.363276775834,
9.380161754237
],
[
3.108645653313,
6.310516750291,
3.1944905524769998
],
[
3.1334522209379996,
6.163009811602,
6.301822638970999
],
[
6.252048851663999,
9.349203157841,
9.381484771177
],
[
6.202256164114999,
9.373584470021,
3.0901423163949997
],
[
6.262075430045,
9.391700351977999,
6.275683604285
],
[
6.216450245857,
3.0539483529649996,
9.443373613606
],
[
6.240519704043999,
3.086730822714,
3.114051122525
],
[
6.207302528729,
3.132790712468,
6.261451722059
],
[
6.260402758627999,
6.156630979927,
9.438525701532999
],
[
6.2336211157140005,
6.241814370620999,
3.1357202499779997
],
[
6.294838999552,
6.2638142523089995,
6.2685771132929995
],
[
1.668815767632,
1.6633630478149999,
1.6018994608309998
],
[
1.619599537464,
1.6079380881499998,
4.791107395669
],
[
1.5607536339969998,
1.6906927977469999,
7.932544968852
],
[
1.594150361611,
4.830892405078999,
1.626120120954
],
[
1.621158807429,
4.793271473377999,
4.704544287309
],
[
1.5391506573909999,
4.762586930491,
7.8992710928109995
],
[
1.592581641525,
8.002116759654,
1.63364241727
],
[
1.64082450923,
7.904090654520999,
4.854168053101999
],
[
1.615696637491,
7.897447219458,
7.89217405194
],
[
4.711877581205,
1.646579632919,
1.5407288275979998
],
[
4.764344652996999,
1.6700253831199998,
4.629529226811
],
[
4.686258303173999,
1.64403755037,
7.7859263415369995
],
[
4.753486463968,
4.845587343234,
1.6144208711559997
],
[
4.816632172489999,
4.765025061709,
4.651651960072
],
[
4.752135096665,
4.704865591422999,
7.892438655327999
],
[
4.742911778569,
7.927517504479999,
1.5800035304739999
],
[
4.804545467730999,
7.907965204130999,
4.80321300067
],
[
4.768616107689,
7.887647443980999,
7.885190412520999
],
[
7.938432394234999,
1.5641840279199999,
1.5623507044459999
],
[
7.900575209508999,
1.6336991179959999,
4.778434783408
],
[
7.851358979341,
1.6013513538129998,
7.798598953798
],
[
7.941428082591999,
4.729917862194,
1.679683406782
],
[
7.949734738950999,
4.809884786095999,
4.72827354114
],
[
7.94878027673,
4.733310455633,
7.940965026663
],
[
7.932365416552999,
7.927016648066999,
1.598043811463
],
[
7.956406524377,
7.917916181544,
4.755187485747999
],
[
7.951709814239999,
7.921507227524,
7.918965144975
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_20_of_40_of_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_3443239593196124836328085
|
3443239593196124836328085208158559857209854038311092731525000335655294338145679923884015815437875884885521821329044633474279069613570162557562369539633799
| 2025-04-16T16:05:10
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -576.14599
|
[
[
-0.08150609,
0.01264185,
0.02248833
],
[
0.23389056,
-0.12712694,
-0.00821173
],
[
0.02030703,
0.14419979,
-0.04860771
],
[
0.18582566,
0.00744133,
0.03065336
],
[
0.18137848,
0.20102544,
0.03622508
],
[
-0.03121851,
-0.16650333,
-0.03940333
],
[
0.07120536,
-0.05340959,
0.10219254
],
[
0.07280743,
-0.11067171,
-0.10995545
],
[
-0.12710122,
0.0622325,
0.02358264
],
[
0.05075617,
0.10326195,
0.01010814
],
[
-0.12776176,
-0.22101091,
-0.07180246
],
[
-0.15083554,
0.06946083,
0.05855684
],
[
-0.2118445,
0.02047581,
0.04003621
],
[
0.02144319,
0.04853882,
-0.06203248
],
[
0.02174152,
-0.05588047,
0.0643942
],
[
-0.00181659,
-0.04947924,
0.05478561
],
[
0.0014927,
0.04752217,
-0.02242869
],
[
0.17181482,
0.06310518,
-0.04942385
],
[
0.03461962,
0.09428471,
0.01711973
],
[
-0.13363407,
-0.09274103,
-0.02979429
],
[
0.12622683,
0.01009214,
-0.01793065
],
[
0.07494277,
0.02513416,
0.00214025
],
[
-0.19721287,
0.01127681,
-0.01553546
],
[
0.03400009,
-0.12120022,
-0.02255682
],
[
-0.07242568,
-0.03055279,
-0.0153626
],
[
-0.15182817,
0.06240513,
0.02388308
],
[
-0.10710459,
0.00506336,
0.08166887
],
[
-0.24023391,
-0.04061621,
0.03213763
],
[
-0.05775795,
0.11153946,
0.05624579
],
[
0.27072275,
-0.03726888,
0.01008469
],
[
-0.01363476,
-0.00871715,
-0.01354938
],
[
-0.163182,
-0.06614824,
-0.01600866
],
[
0.13268466,
0.1103158,
-0.00823047
],
[
0.00928781,
0.01995895,
0.01262336
],
[
-0.10694788,
-0.06531871,
0.00871513
],
[
0.13582534,
-0.02851319,
-0.07338217
],
[
0.05406823,
0.0687671,
-0.03652811
],
[
0.09438634,
-0.13022916,
0.13980604
],
[
-0.0383904,
-0.06039479,
-0.02063959
],
[
0.08704682,
0.02944421,
0.01442388
],
[
0.08501411,
0.18230899,
-0.07226835
],
[
-0.12230943,
-0.08334068,
0.04665437
],
[
0.06513731,
-0.04666322,
-0.0610517
],
[
0.07599501,
-0.03398534,
0.04522315
],
[
-0.06069541,
0.04648883,
-0.02685428
],
[
0.09733701,
0.13107097,
-0.12838122
],
[
-0.04516785,
0.1364238,
0.01700325
],
[
-0.26099724,
-0.21243696,
0.02357697
],
[
-0.00554288,
-0.12244833,
-0.01714653
],
[
0.1456679,
-0.10075836,
0.0388582
],
[
-0.04537007,
0.08948844,
-0.02734662
],
[
-0.07785627,
-0.08274166,
-0.07570553
],
[
0.07289482,
0.13668408,
0.03661863
],
[
0.00385531,
0.09750444,
0.04033216
]
] |
[
[
-0.07742625150656549,
0.00002128354611926191,
-0.00002132099517401721
],
[
0,
-0.07766276101187258,
0.000026345410020353234
],
[
0,
0,
-0.20842491125183196
]
] | true
| null | null | null | null | null | 0.33735
| 0.147935
| null |
CO_6784050253412036462780702
|
6784050253412036462780702432922167300501018993786568655215127254608872036497458385930025552376911969834157395299543374652198367191020920310869246210918123
|
9978203268281461463947530606920893386470339511126194946257982531379224808029213095610141758614237751140895832496995005342323993686581069078459872433095291
|
[
[
9.502866,
0,
0
],
[
0,
9.502866,
0
],
[
0,
0,
10.453153
]
] |
[
[
0.0077923501199999995,
0.003924683658,
10.452128591006
],
[
9.4909874175,
0.010443649733999999,
3.4899837389570005
],
[
9.501801679007999,
9.490882885973999,
6.978159082445
],
[
9.485418738024,
3.1710113555399997,
10.451971793711
],
[
9.492137264285999,
3.155502678228,
3.473593195053
],
[
9.50277097134,
3.1790317744439998,
6.971521330290001
],
[
9.496128468005999,
6.341937185286,
10.440933264143
],
[
0.002784339738,
6.348741237341999,
3.508747148592
],
[
0.011821565304,
6.329364893567999,
6.964319107873
],
[
3.1654996932599997,
9.494921604024,
10.452410826137
],
[
3.1814264966759995,
0.025097069106,
3.49407092178
],
[
3.1817971084499996,
9.496175982335998,
6.959458391728001
],
[
3.1824242976059995,
3.1657847792399996,
10.442438518174999
],
[
3.1657467677759996,
3.1741187927219996,
3.490799084891
],
[
3.1631049710279995,
3.1672197120059997,
6.959123890832
],
[
3.1664024655299996,
6.337632386987999,
10.443755615453
],
[
3.170374663518,
6.339342902867999,
3.4859174624400002
],
[
3.157355737098,
6.327920457936,
6.984932725588999
],
[
6.335760322385999,
9.492203784348,
10.451773183804
],
[
6.345187165457999,
0.00850506507,
3.494750376725
],
[
6.327302771645999,
0.006671011932,
6.970915047416001
],
[
6.3284336127,
3.163038450966,
0.002780538698
],
[
6.34919737491,
3.1715625217679997,
3.4876944984500002
],
[
6.333032999843999,
3.1832795555459996,
6.973204287923
],
[
6.34226028273,
6.336301985747999,
0.007369472865000001
],
[
6.346546075296,
6.333641183268,
3.480147321984
],
[
6.344436439043999,
6.340321698066,
6.948827535127
],
[
1.608112995984,
1.591131374442,
1.725805107147
],
[
1.5877293484139998,
1.579034226024,
5.213834106493
],
[
1.5670796205959998,
1.5844128481799997,
8.702647092314
],
[
1.5786541113839998,
4.753751699304,
1.7390806114569999
],
[
1.59011456778,
4.758731201088,
5.225154871192
],
[
1.5756797143259997,
4.7415880308239995,
8.70946254807
],
[
1.5835956017039998,
7.922567892797999,
1.735422007907
],
[
1.5921576839699998,
7.928896801553999,
5.225374387405
],
[
1.5717645335339998,
7.920040130441999,
8.719549840715
],
[
4.756013381411999,
1.57956638652,
1.738840188938
],
[
4.748791203252,
1.5981064780859997,
5.197527187813001
],
[
4.756697587764,
1.592718353064,
8.705218567952
],
[
4.743051472187999,
4.750036078698,
1.7319933737230002
],
[
4.740656749955999,
4.73798644461,
5.23546168005
],
[
4.762228255776,
4.766342996754,
8.697378703202
],
[
4.748952751974,
7.921674623394,
1.753652306739
],
[
4.745313154295999,
7.921798160651999,
5.216238331683
],
[
4.7521932292799995,
7.9205342794739995,
8.712588040817002
],
[
7.915811355071999,
1.5786541113839998,
1.760854529156
],
[
7.9243924430699995,
1.5674407295039998,
5.228447614387001
],
[
7.938048061511999,
1.60099534935,
8.703755126532
],
[
7.916514567155999,
4.767853952447999,
1.7406799438660001
],
[
7.907344301465999,
4.752658869714,
5.211973445259001
],
[
7.922263801085999,
4.748164014095999,
8.712535775052
],
[
7.927860989159999,
7.933163588387999,
1.75393454187
],
[
7.912789443684,
7.9024123140119995,
5.220262795588
],
[
7.913863267542,
7.912789443684,
8.693730552805
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_3_strain_0.1000"
] | 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_4021861418123784670464320
|
4021861418123784670464320802178903273292018444680954613983737281978510460486868465488472491313254387074601775623273540745388181311540200731055890672400217
| 2025-04-16T21:12:08
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -582.322875
|
[
[
0.91433733,
-0.62881961,
2.72610866
],
[
0.13619917,
0.02198587,
0.22641946
],
[
0.029965,
-1.32792179,
-0.81514791
],
[
0.46878429,
0.28886028,
1.62916143
],
[
0.43829845,
-0.44351279,
0.03555797
],
[
0.10948055,
-0.23397386,
1.00955665
],
[
1.32442755,
0.50209567,
0.26808109
],
[
0.25385663,
-0.63139995,
1.18303372
],
[
1.11210194,
1.06406623,
1.41827798
],
[
0.20985449,
-0.16694129,
0.3811482
],
[
0.04026884,
-0.07374277,
-0.06500808
],
[
1.21562576,
-0.83123988,
0.59337833
],
[
0.0913596,
-0.92379684,
1.44366551
],
[
1.35551779,
0.33838103,
0.74577136
],
[
1.54481393,
-0.05712522,
0.40517818
],
[
0.68211697,
-0.62881212,
0.52289208
],
[
1.06689676,
-0.35980037,
1.76875023
],
[
1.06826797,
0.69425307,
0.5122934
],
[
0.59650668,
-0.17104447,
-0.54569665
],
[
0.74866446,
0.94789512,
1.44702004
],
[
0.59325402,
-0.91098175,
0.71823649
],
[
-0.00238482,
-0.48484792,
-1.41514551
],
[
-0.23828778,
0.03913187,
0.20696347
],
[
0.17324127,
0.80517341,
0.75778899
],
[
0.24112857,
0.22132208,
0.63556212
],
[
0.54925846,
0.16877874,
0.67819562
],
[
0.00067481,
-0.46890679,
0.4032481
],
[
-0.73614431,
-0.267663,
-0.37404832
],
[
-1.43859559,
-0.04515275,
-1.21007328
],
[
-0.40667384,
2.15263757,
-0.35543034
],
[
-0.3467891,
1.13126226,
-0.70165881
],
[
0.06062834,
-0.10494693,
-1.80533173
],
[
0.12952143,
0.2520695,
-0.82479399
],
[
-0.46841145,
0.63780729,
-0.41025146
],
[
-0.27013054,
-0.56571175,
-1.29218769
],
[
-1.00599186,
-0.17334212,
0.1564969
],
[
-0.73578643,
-0.11466005,
-0.21898079
],
[
-1.07905115,
0.67906518,
-0.87095908
],
[
-0.63608214,
0.63124624,
-0.5026949
],
[
0.29712002,
-1.05609403,
-0.53254925
],
[
-0.2240841,
0.60023956,
-0.80231283
],
[
-0.57946131,
1.15065337,
-0.11775019
],
[
-0.30201421,
0.56670135,
-0.59808148
],
[
-1.30264981,
-0.12740442,
-0.10013879
],
[
0.44270109,
-0.81180576,
-1.00570909
],
[
-0.24528938,
0.48448434,
-0.71184494
],
[
0.51100724,
-0.42914796,
-0.8657484
],
[
-0.79667072,
1.18088374,
0.2631758
],
[
-0.77897955,
-1.31774211,
0.27642077
],
[
-1.32776234,
0.3358202,
-0.4850799
],
[
-2.12858522,
0.35963201,
-1.50628253
],
[
-0.50215393,
-0.05676531,
-0.22664836
],
[
-0.32667101,
0.20418817,
-1.00889776
],
[
-0.52722886,
-2.04533057,
-1.04393049
]
] |
[
[
0.04362143916761366,
-0.00010928882479421586,
0.003530877886094292
],
[
0,
0.045402035615573,
-0.0005927311556486295
],
[
0,
0,
0.0449420114269589
]
] | true
| null | null | null | null | null | 2.943314
| 1.290965
| null |
CO_3400549785806071998696601
|
3400549785806071998696601103473710605711535724278755040054802697310235806468091488821754177668724814598461127226049727176197613706110726316699182401786040
|
9827371832305852542903211742401340831949942494295267964479859838633457137439428542243826203025952715261032311378917826222202452353782623632101965360855976
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.400186560636,
0.036657019358999995,
9.283090111324999
],
[
9.448023073137998,
0.021886480235999997,
3.1333955202119994
],
[
9.441171735412999,
0.082622407903,
6.303259057362999
],
[
0.000264603388,
3.089112253206,
9.338543421353
],
[
9.418330792955999,
3.1849553803879997,
3.1207890587979996
],
[
9.437939794031,
3.149971032446,
6.219568785787
],
[
9.357207410328,
6.305328633862,
9.385123067761999
],
[
9.416431318634999,
6.377801611811,
3.049128791255
],
[
9.356555351978999,
6.249090963791,
6.204637594607
],
[
3.1391789942639994,
0.018531687281,
9.450026498789999
],
[
3.1591849004209998,
9.444271375101,
3.162653094828
],
[
3.1088441058539997,
0.022784241730999997,
6.267575400467
],
[
3.170147040781,
3.2113306680989995,
9.341161104869999
],
[
3.0688511937819993,
3.132034702788,
3.0957273379059997
],
[
3.065260147802,
3.1338774763829997,
6.276505764812
],
[
3.0712987751209995,
6.3473438718279995,
9.369917823073
],
[
3.0274596638019995,
6.315005557766,
3.0201641703899997
],
[
3.0683030867639993,
6.245433766964,
6.247531693826
],
[
6.249799722865999,
0.031620104866,
0.05258992336499999
],
[
6.260100354756,
9.365646368380999,
3.0666871160729996
],
[
6.255942301516,
0.050643198438999996,
6.261574573631999
],
[
6.3273663160339995,
3.200982785604,
0.148678753693
],
[
6.312038219771999,
3.153949533387,
3.172415069821
],
[
6.2961809167339995,
3.100244495744,
6.289339029129999
],
[
6.2479474991499995,
6.3073698599979995,
9.385472722239
],
[
6.242513679575,
6.275815905978999,
3.108125896658
],
[
6.284661219235,
6.333782948192999,
6.283876859192
],
[
1.6451715648899998,
1.5648644366319997,
1.602863373173
],
[
1.674986696645,
1.5880361333239998,
4.793677828580999
],
[
1.6436217450459998,
1.4408221483859998,
7.896729010261999
],
[
1.568899638299,
4.627412399707,
1.611217280137
],
[
1.5622656533569999,
4.7375535599620004,
4.8311948089509995
],
[
1.578841165591,
4.68338546639,
7.932261465221999
],
[
1.587563627274,
7.8473899285209985,
1.566083502241
],
[
1.591031821681,
7.922187636235999,
4.799697555658
],
[
1.6190325302039998,
7.853371855114,
7.838232761271999
],
[
4.788773215782,
1.606719022541,
1.631346037867
],
[
4.804828971361,
1.5161112623929998,
4.7794837468389995
],
[
4.797939833152,
1.543639464866,
7.947324958095999
],
[
4.682393203685,
4.8026648936519996,
1.618843527784
],
[
4.739604236218999,
4.657189730978,
4.792581614544999
],
[
4.813627034012,
4.631589353189,
7.891106188266999
],
[
4.725825959801,
7.8356150777549995,
1.6132207057889998
],
[
4.807314353184,
7.84208841064,
4.746672926727
],
[
4.692448132429,
7.91910689679,
7.948033717171
],
[
7.925807032578999,
1.56106548799,
1.6465512825559998
],
[
7.866772126691999,
1.597590205655,
4.765818871873
],
[
7.921280424619999,
1.5419006426019999,
7.8642300441429995
],
[
7.92373745608,
4.838093397281,
1.5769038907859998
],
[
7.945538885226999,
4.705385348078,
4.745085306398999
],
[
8.008278238546,
4.68026692646,
7.969683944382
],
[
7.906746138522,
7.9102710336549995,
1.589935607645
],
[
7.903287394235999,
7.8713081847719994,
4.805528280315
],
[
7.871912992515999,
8.014222364655,
7.936674671728999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_8_of_40_of_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_4146314369827731044312961
|
4146314369827731044312961666662180981464962413898072756202910818136409269986825898080081913458051609251605988392658246213579369242868296104244657161802036
| 2025-04-16T16:57:08
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -581.705085
|
[
[
0.40518842,
0.86676742,
0.56767998
],
[
0.58265075,
0.29516747,
-0.40954041
],
[
-0.17315047,
0.57031885,
1.81475559
],
[
0.06788341,
0.61153794,
1.20263268
],
[
0.13395269,
1.27675628,
-0.54243187
],
[
1.07716854,
0.04008601,
1.95626383
],
[
0.65841115,
1.27422773,
1.38674895
],
[
0.54802083,
0.490853,
0.64692527
],
[
-1.09674559,
0.66190843,
0.76975225
],
[
0.33494874,
0.35946835,
0.40328433
],
[
-0.17993361,
-0.13787136,
0.4151205
],
[
1.02898765,
0.71343344,
0.44041841
],
[
0.20792839,
1.43747808,
0.81221708
],
[
0.06992278,
1.68090372,
1.30444792
],
[
-0.41393998,
0.13094178,
0.90175812
],
[
-0.37490183,
-0.30878719,
1.30033866
],
[
-0.08760693,
1.09043045,
1.38287565
],
[
0.28993321,
1.2435614,
0.65684334
],
[
0.36522512,
0.4643528,
0.24118738
],
[
0.15401692,
1.36946979,
1.11320085
],
[
-0.18853447,
0.98385502,
0.50460514
],
[
1.10104658,
0.63492781,
0.96378577
],
[
0.98520579,
0.74679262,
0.43940747
],
[
1.18707745,
-0.16417662,
-0.16865453
],
[
0.35470549,
2.33689203,
0.76547419
],
[
0.58847346,
-0.07598874,
-0.75620561
],
[
1.2912622,
1.14932059,
0.74731318
],
[
-0.72451558,
-0.77666278,
-0.27857663
],
[
1.35918907,
0.04441363,
-1.79877178
],
[
0.57462097,
-0.40851,
-1.09651778
],
[
-0.19790044,
-0.85187521,
-1.40151211
],
[
-0.02703616,
-0.25636237,
-0.39473638
],
[
0.18075647,
-0.86889427,
-1.31860338
],
[
0.4704128,
0.14428951,
0.10031956
],
[
0.64750469,
-1.44610773,
0.72650337
],
[
0.3950182,
0.45476847,
-1.56539873
],
[
-0.22785036,
-1.5340792,
-1.41282051
],
[
-0.23885481,
-0.55873299,
-1.28116189
],
[
-0.81374762,
-0.85520698,
-1.01467275
],
[
-0.35667138,
-0.58821612,
0.29074725
],
[
-1.24661839,
-0.88974036,
-2.42714682
],
[
-1.2348906,
-1.39199376,
0.28017485
],
[
-0.84958582,
-1.45086413,
-1.40931043
],
[
-1.08035208,
0.44362868,
0.39924677
],
[
-0.63753349,
-0.75758908,
0.32754935
],
[
-0.83962644,
-0.47857153,
-0.56158531
],
[
-1.60750224,
-0.99081383,
-0.97103283
],
[
-1.16549633,
0.06836587,
-0.63575675
],
[
-0.75445922,
-1.32042625,
0.36883836
],
[
0.25296278,
-0.90765221,
0.399488
],
[
0.74174735,
-1.68177427,
-1.47301183
],
[
-0.64875879,
-0.42499979,
0.34095007
],
[
-0.10882891,
-1.46431821,
-1.68689383
],
[
-0.77918034,
-0.99470218,
-1.36651199
]
] |
[
[
0.048054358677107965,
0.004721707895239811,
0.001948399420808725
],
[
0,
0.0471783753543085,
0.0024558778033069153
],
[
0,
0,
0.04811086305922459
]
] | true
| null | null | null | null | null | 2.869972
| 1.478313
| null |
CO_1317808006829316639639692
|
13178080068293166396396921247517786615316568756037773726271949889403258176335220808691485205956582163848191526691320823135806432186553516916551339302685947
|
7383324896663827841996528008569667881589216354589019075616684604306547144809392901201521417343864863601353875467209251575696427728445740362580437228473940
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
9.439612465447999,
9.377279467331999,
9.434377098414
],
[
9.411545606077999,
9.429595337188,
3.157209825132
],
[
0.0061142282869999995,
9.407434803443,
6.228990556423999
],
[
9.437627940037999,
3.1055932642299995,
9.372819010219999
],
[
9.435293760151,
3.069049646323,
3.166631595769
],
[
9.340452345794999,
3.2027027076259995,
6.191889381377999
],
[
9.416317917183,
6.202473516897999,
9.348239245498998
],
[
9.404259562786999,
6.265127819128,
3.056225832126
],
[
0.072085522988,
6.268444811598999,
6.201925409879999
],
[
3.127498644708,
9.412367766605,
9.431012855338
],
[
3.1685121698479994,
9.443071209733999,
3.1307305860899994
],
[
3.053466396794,
9.364710806402,
6.278424139375
],
[
3.127782148338,
3.0542035062319997,
9.383299194408998
],
[
3.1352666441699997,
3.0277809679159997,
3.0860409638809996
],
[
3.1352382938069994,
3.119910197545,
6.259675099310999
],
[
3.1912869614579997,
6.321346588957,
9.324387140094998
],
[
3.162709795554,
6.206102363362,
3.006943451111
],
[
3.1090614586369996,
6.21799061558,
6.192702091784
],
[
6.2913991555079996,
9.413501781125,
9.446681155955998
],
[
6.329171289145,
9.383384245498,
3.1015108119579997
],
[
6.318483202294,
9.402331738103,
6.292296917002999
],
[
6.239848745453,
3.0947161749589998,
9.414106588869
],
[
6.247909698666,
3.1173964653589996,
3.158126486869
],
[
6.223811890115999,
3.1604134161509996,
6.3501033071599995
],
[
6.279482552927,
6.176948740077,
9.411054199786
],
[
6.263549648920999,
6.304430872367,
3.175382407815
],
[
6.23868638057,
6.2727068161699995,
6.262642437305
],
[
1.633094310252,
1.597599655776,
1.6220282185609998
],
[
1.489509171778,
1.5845301384329997,
4.874967769422999
],
[
1.5417966912709997,
1.5814871994709998,
7.9613489376599995
],
[
1.6008126969159997,
4.746266571524,
1.6602067074009998
],
[
1.594112561127,
4.727356879403,
4.727054475530999
],
[
1.5770267423589999,
4.753552614815,
7.950178894637999
],
[
1.5678317746259998,
7.852379592409,
1.5454822384609999
],
[
1.5479203696789998,
7.959014757773,
4.622158132431
],
[
1.564987288205,
7.826231107601999,
7.938848199559
],
[
4.7712243410849995,
1.673096672445,
1.7041970206559998
],
[
4.729190202877,
1.591920133055,
4.870460061706
],
[
4.774182228958,
1.6241355955439998,
7.978066201709
],
[
4.749734765931,
4.764694307474,
1.549687542306
],
[
4.787298996905999,
4.759203787172999,
4.8639772787
],
[
4.763645344042999,
4.822321145331999,
7.8592781807389995
],
[
4.793781779911999,
7.999338424079999,
1.6449920125909998
],
[
4.779143542483,
7.853192302814999,
4.691144015730999
],
[
4.763125587388,
7.952257921257999,
7.835766279691
],
[
7.941777737069,
1.624816004256,
1.6403803535429997
],
[
7.929454779284999,
1.6737959813989998,
4.8197318121779995
],
[
7.952021668233,
1.5927611938239998,
7.936202165678999
],
[
7.922310487808999,
4.795454451329,
1.544225372368
],
[
7.848523943040999,
4.8341243464609995,
4.674388951198
],
[
7.813482894372999,
4.834058195614,
7.920014108406
],
[
7.917207422469,
7.903882751858999,
1.568077477772
],
[
7.887241088778,
7.984010327817999,
4.8450770367
],
[
7.931637757235999,
7.9463232452699994,
7.967453715825999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_13_of_40_of_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_4157385294466872342128564
|
4157385294466872342128564083791949624090183135660325476298395866109070776550706607653584632187786355013898307858221882631350930393906519118814845261595425
| 2025-04-16T19:03:17
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.111419
|
[
[
-0.17728946,
-0.23851298,
0.08532003
],
[
-0.06822247,
0.24900047,
0.10291411
],
[
0.01632542,
-0.12852519,
-0.1292464
],
[
-0.05529937,
0.03690831,
0.06718992
],
[
-0.0848858,
-0.22090669,
0.07799853
],
[
-0.13051934,
0.10951367,
-0.06962844
],
[
-0.16084913,
-0.12867939,
0.03899141
],
[
0.1757421,
-0.20355459,
-0.00402528
],
[
0.25799164,
-0.08468365,
0.02374708
],
[
0.04645543,
-0.02932941,
0.04178452
],
[
-0.0333801,
0.00765552,
0.02868777
],
[
0.04027244,
-0.0312317,
0.10216316
],
[
-0.1161307,
0.0223254,
0.14564547
],
[
0.23380579,
0.05927223,
-0.29140125
],
[
0.1922507,
-0.02495615,
0.2709396
],
[
0.11212973,
-0.108647,
0.02329317
],
[
0.01524166,
0.07655326,
0.01488637
],
[
-0.14912012,
0.14871259,
-0.05566437
],
[
0.10812726,
0.024515,
0.02648908
],
[
-0.00890319,
0.27208444,
-0.15483262
],
[
-0.22151016,
-0.08670713,
0.07514107
],
[
-0.15623009,
-0.25584527,
-0.14940263
],
[
0.02153136,
-0.10091945,
0.0833733
],
[
-0.03832743,
-0.13604569,
0.15994835
],
[
0.09496849,
-0.03202621,
0.11046775
],
[
-0.07735629,
0.0455921,
0.00187925
],
[
-0.13411714,
0.05957402,
-0.03641672
],
[
-0.00990056,
0.00366214,
-0.03507516
],
[
-0.12378329,
0.0154202,
0.13929105
],
[
-0.00895196,
-0.07906547,
-0.30752691
],
[
0.10436609,
0.07604072,
0.05018926
],
[
-0.22351634,
0.05482873,
-0.07159842
],
[
0.0396537,
0.1316628,
0.0237199
],
[
0.25475001,
0.02210589,
0.04811589
],
[
0.03144998,
0.07004876,
-0.10414861
],
[
-0.11344305,
0.05406469,
0.00288383
],
[
0.0943258,
0.13853624,
-0.063946
],
[
-0.14636137,
-0.04192215,
0.04128487
],
[
0.09400534,
-0.19668444,
-0.12114163
],
[
-0.16864152,
-0.02404633,
0.06334188
],
[
0.08608851,
0.17916595,
-0.15493429
],
[
0.04855189,
0.18270039,
0.0420238
],
[
-0.16616416,
-0.13552688,
-0.10010579
],
[
-0.07847123,
-0.27341255,
0.17325047
],
[
0.07732315,
0.03032601,
-0.13728476
],
[
0.11517567,
-0.21801524,
-0.13183906
],
[
0.20019621,
0.03534256,
-0.06763541
],
[
-0.05870931,
0.03462856,
0.09226789
],
[
0.09054634,
0.1955649,
-0.09912268
],
[
-0.04014082,
0.15797543,
-0.14586786
],
[
0.02948393,
-0.03893277,
0.11874597
],
[
-0.06296345,
0.29275366,
-0.07731796
],
[
0.01434728,
-0.18496333,
0.16345058
],
[
0.21808194,
0.21660502,
0.06873692
]
] |
[
[
0.01078914757311131,
-0.052745121170101654,
0.00008735616172586208
],
[
0,
0.007095909310125418,
0.00006074860832222175
],
[
0,
0,
0.004549766801839979
]
] | true
| null | null | null | null | null | 0.378276
| 0.203021
| null |
CO_1052328552574428525870858
|
10523285525744285258708589450961401201706415135569788186521727757649534864128170407184801276714170742973560105482628872336727023361902632968667364364446158
|
425822112451873991258668096011712603747747722150017407050286008866002595029412753401538359401878775155368523077083186607613539443779003712101636106622381
|
[
[
9.502866,
0,
0
],
[
0,
9.502866,
0.760229
],
[
0,
0,
9.502866
]
] |
[
[
0.006509463209999999,
0.019005731999999997,
9.50020519696
],
[
0.006290897292,
9.487936997514,
3.919260282871
],
[
0.0025657738199999997,
0.010728735714,
6.345712863688999
],
[
0.0072221781599999995,
3.1701656004659995,
9.753352711715
],
[
0.0034970546879999997,
3.1830419838959996,
3.4181758649219995
],
[
0.013598601245999998,
3.159265813164,
6.5926827553919995
],
[
0.006043822775999999,
6.345434239973999,
10.003268871204998
],
[
9.491158469087999,
6.3453867256439995,
3.677292699654
],
[
9.487927494647998,
6.3424978543799995,
6.839577383374
],
[
3.166126882416,
0.0035730776159999993,
9.502068519379998
],
[
3.170270131992,
9.497363840585999,
3.922466169467
],
[
3.172636345626,
0.002024110458,
6.325906230398999
],
[
3.1812079307579997,
3.167077169016,
9.750188257427999
],
[
3.15252828117,
3.16331403408,
3.4350712010219997
],
[
3.1565194848899996,
3.162724856388,
6.571159904143999
],
[
3.159493881948,
6.343904278547999,
10.009370851565999
],
[
3.1670296546859995,
6.329488430825999,
3.671925101291
],
[
3.1809893648399994,
6.3236821797,
6.844267998585999
],
[
6.329564453753999,
0.005910782652,
0.001423149038
],
[
6.340302692333999,
9.48533321223,
3.934085514137
],
[
6.351126456707999,
0.011450953529999999,
6.333797029932999
],
[
6.350328215964,
3.190340184984,
0.266535531336
],
[
6.331550552747999,
3.170887818282,
3.417716686795
],
[
6.339485445857999,
3.176028868788,
6.581613056351999
],
[
6.324337877453999,
6.340321698066,
10.000968797669
],
[
6.339922577693999,
6.324261854525999,
3.6739302061709997
],
[
6.341661602172,
6.334211355228,
6.839266069728
],
[
1.5844223510459998,
1.5804311473259998,
1.7171762021549999
],
[
1.5905231910179998,
1.574235278694,
4.870681758247
],
[
1.5884325604979999,
1.5902856193679997,
8.069528148172
],
[
1.5754801541399999,
4.746234932297999,
1.956841810427
],
[
1.5976788491159999,
4.747118698835999,
5.134081724432
],
[
1.581210382338,
4.743707169942,
8.292970083858998
],
[
1.5660343053359997,
7.914119844924,
2.212230100492
],
[
1.5828733838879998,
7.908152045075999,
5.393198179088
],
[
1.59035213943,
7.918557683346,
8.549362256483
],
[
4.745674263203999,
1.574871970716,
1.7201334942179998
],
[
4.763587165614,
1.58640845004,
4.877461862721999
],
[
4.746919138649999,
1.5999880455539999,
8.056021534383
],
[
4.755034586213999,
4.753941756624,
1.960176175822
],
[
4.748183019828,
4.740020057933999,
5.139006489917
],
[
4.750349673275999,
4.738518605106,
8.293619319817
],
[
4.76155355229,
7.925589804185999,
2.2270598927189997
],
[
4.759082807129999,
7.933059056861999,
5.378874318375
],
[
4.744125296046,
7.91987858172,
8.560918881844
],
[
7.911896174279999,
1.5955026928019997,
1.7224491519969998
],
[
7.91408183346,
1.5826358122379998,
4.8815028615710006
],
[
7.923385139273999,
1.581314913864,
8.043684914292
],
[
7.914747034079999,
4.741274436246,
1.9692738399889997
],
[
7.928231600934,
4.740257629584,
5.143900465899999
],
[
7.918909289387999,
4.751223936948,
8.293124790295998
],
[
7.921380034548,
7.896653577216,
2.211659548932
],
[
7.919717032997999,
7.9283171267279995,
5.3724796499259995
],
[
7.902972983105999,
7.904027801232,
8.54266919833
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_5_strain_0.0800"
] | 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_4218753273422164565799346
|
4218753273422164565799346013905246793317237833445005956957027246326052120185152286136548207097355895756401011638048016954113521709226756502849813953121683
| 2025-04-16T21:12:44
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -21.697156
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0005303597549536781,
0,
0
],
[
0,
-0.0005303597549536781,
0
],
[
0,
0,
-0.0005303597549536781
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8426358924319880261614865
|
8426358924319880261614865135882352091323735509762269642481061504258948792167001997915656456901205387461187536236769701235530049955714384448847126036920070
|
8426358924319880261614865135882352091323735509762269642481061504258948792167001997915656456901205387461187536236769701235530049955714384448847126036920070
|
[
[
3.16977584,
0,
0
],
[
0,
3.16977584,
0
],
[
0,
0,
3.16977584
]
] |
[
[
0,
0,
0
],
[
1.58488792,
1.58488792,
1.58488792
]
] |
[
true,
true,
true
] |
Mo2
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_relaxed"
] | 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_4290873028019447265412115
|
4290873028019447265412115100247618810892292864468035691034929048078512592081422156868759346409313277612646561130442064763953557787555802154006116686919811
| 2025-04-16T21:38:17
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -123.759645
|
[
[
0,
0,
-0.03899736
],
[
0,
0,
-0.00178901
],
[
0,
0,
0.02270848
],
[
0,
0,
0.04887438
],
[
0,
0,
0.02052789
],
[
0,
0,
0.00192345
],
[
0,
0,
-0.02052789
],
[
0,
0,
-0.04887438
],
[
0,
0,
-0.00192345
],
[
0,
0,
0.00178901
],
[
0,
0,
0.03899736
],
[
0,
0,
-0.02270848
]
] |
[
[
-0.010276301492764862,
0,
0
],
[
0,
-0.010276301492764862,
0
],
[
0,
0,
-0.000967490088094038
]
] | true
| null | null | null | null | null | 0.048874
| 0.02247
| null |
CO_1042966024277684623132305
|
10429660242776846231323052787913546193814989834595588913750403565292743206708575730232194503888654533876475260818563036382022598800710795297465999309641362
|
9409647099824785645718169586817962102441102049603903648236400180928189581147367317029686340341023821696489417998720352490476083842177128600449351433120097
|
[
[
4.477172,
0,
0
],
[
2.238586,
3.877345,
0
],
[
0,
0,
21.990117
]
] |
[
[
4.4771742385860005,
2.584897959115,
1.7136898178100002
],
[
0,
0,
0.267333852369
],
[
2.238583761414,
1.292447040885,
3.6254226293220007
],
[
4.4771742385860005,
2.584897959115,
4.5706018382160005
],
[
0,
0,
2.745883919673
],
[
2.238583761414,
1.292447040885,
1.002793315434
],
[
4.4771742385860005,
2.584897959115,
7.332912375288
],
[
0,
0,
5.5081944567450005
],
[
2.238583761414,
1.292447040885,
9.076024969644001
],
[
4.4771742385860005,
2.584897959115,
9.811462442592001
],
[
0,
0,
8.365106477151
],
[
2.238583761414,
1.292447040885,
6.453395655756
]
] |
[
true,
true,
true
] |
Mo12
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_surface_mp_Mo_mp-129__1_1_1_"
] | 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_4311445601109349243184932
|
4311445601109349243184932506078203263059948954986349680976665766277247265789901780935531448411935073366289877053960565497288507059505468508176053101293099
| 2025-04-16T17:11:48
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -584.161243
|
[
[
0.04319304,
-0.16482079,
0.10773342
],
[
0.03131907,
-0.17555693,
-0.05564204
],
[
0.02328784,
0.06355823,
-0.06495958
],
[
-0.03368145,
0.09805148,
0.0498206
],
[
-0.1075985,
0.0534982,
0.10829546
],
[
-0.05788984,
-0.22966648,
0.00935422
],
[
0.08330059,
0.13873708,
0.0565686
],
[
-0.07678017,
0.12149625,
-0.00974329
],
[
0.17215768,
0.01018209,
-0.01109678
],
[
-0.26166888,
0.03342017,
0.25002503
],
[
0.01317251,
0.27093914,
0.08590926
],
[
0.09771719,
-0.11316305,
-0.23296465
],
[
-0.15089737,
0.02870095,
-0.01880177
],
[
0.12352125,
-0.10680454,
0.02809444
],
[
0.12864839,
-0.17058034,
-0.13133294
],
[
-0.07215051,
0.01760119,
-0.10011729
],
[
0.26446504,
0.07282027,
-0.00814465
],
[
-0.00100662,
0.14143224,
0.00978156
],
[
-0.03727705,
0.09650299,
0.06862317
],
[
0.17956917,
-0.09311488,
-0.02248693
],
[
-0.01841597,
0.05763738,
0.16732777
],
[
0.07434831,
-0.09837612,
-0.02130793
],
[
0.14545579,
0.04303759,
-0.02945937
],
[
-0.12671351,
-0.21015564,
0.11365696
],
[
0.02779127,
-0.0356426,
-0.03403924
],
[
-0.14229934,
0.02081398,
0.03730766
],
[
-0.1534897,
0.0114049,
-0.01395304
],
[
0.13150065,
-0.0872612,
-0.04388236
],
[
0.02427875,
0.10413778,
-0.00350611
],
[
0.08389868,
0.14394781,
-0.04238366
],
[
0.05164823,
-0.06257217,
-0.08204307
],
[
-0.27254755,
-0.13752296,
0.14313321
],
[
0.18440482,
0.03992213,
-0.00469235
],
[
-0.24737531,
0.06201591,
-0.09482178
],
[
0.01536249,
-0.0803041,
0.02148541
],
[
-0.05462892,
-0.23822336,
0.11074013
],
[
-0.05489514,
0.03367498,
-0.04999047
],
[
0.00307348,
-0.10377598,
0.10814122
],
[
-0.12425202,
0.09097543,
-0.24723063
],
[
0.0287141,
-0.05290502,
0.11151606
],
[
-0.01945524,
0.16402048,
-0.06198844
],
[
0.11057826,
-0.065211,
0.13714413
],
[
0.19084782,
-0.01387522,
0.16523701
],
[
-0.07013865,
0.00099927,
-0.02333218
],
[
0.07471072,
0.08911823,
-0.27748658
],
[
0.03466296,
0.02130301,
0.07630693
],
[
-0.22730756,
-0.06813233,
-0.12141373
],
[
0.04336599,
0.38428467,
-0.09063229
],
[
0.06651866,
-0.25787301,
0.00621065
],
[
0.10624413,
0.29918074,
-0.11479237
],
[
-0.244547,
0.00375439,
0.08608577
],
[
0.07552132,
0.03929531,
-0.0445908
],
[
-0.05515556,
-0.06019808,
0.02321294
],
[
-0.02310632,
-0.13072844,
-0.02487531
]
] |
[
[
-0.03501723796967292,
-0.000005199177101860755,
-0.000007115320403506914
],
[
0,
-0.034978609269692824,
-0.00014364833253220318
],
[
0,
0,
-0.10064084565126616
]
] | true
| null | null | null | null | null | 0.397202
| 0.189194
| null |
CO_1287756683467785151627633
|
12877566834677851516276330120814959379785668398556397641711406235518220776730282749519976790912352908914707827477389257417575069396380864563253683684220959
|
4154093322854947037899795575127743800621152908399283904222885970780305710041651844793012179860898278090998566090988321716779580557333680209789225640467019
|
[
[
9.502866,
0,
0
],
[
0,
9.502866,
0
],
[
0,
0,
9.882981
]
] |
[
[
0.0032404773059999995,
0.007763841521999999,
9.876586711293
],
[
9.495966919284,
0.015318619991999998,
3.299601217527
],
[
9.502799479938,
0.00029458884599999996,
6.594132465800999
],
[
0.0020146075919999997,
3.1586766354719997,
9.872485274177999
],
[
0.0035540718839999997,
3.1659178193639996,
3.2758524141839995
],
[
0.012011622623999999,
3.18322253835,
6.582776920631999
],
[
9.496347033924,
6.328880247401999,
9.874145614986
],
[
0.0032974945019999995,
6.330514740353999,
3.291872726385
],
[
9.495007129818,
6.341376516192,
6.581304356463
],
[
3.19139500311,
9.498893802011999,
9.85985482446
],
[
3.1615845124679995,
9.479137343598,
3.283136171181
],
[
3.1648249897739995,
0.011602999386,
6.6091348309589995
],
[
3.1782810480299997,
3.163960228968,
0.0035183412359999994
],
[
3.1557307470119995,
3.1691487938039997,
3.2903112153869993
],
[
3.1627818735839996,
3.1797444893939995,
6.604667723546999
],
[
3.1659083164979993,
6.3311324266439994,
0.005751894942
],
[
3.1516920289619996,
6.325981873271999,
3.2943039397109994
],
[
3.1701085832699993,
6.330068105651999,
6.587718411132
],
[
6.343894775681999,
9.49331561967,
9.87645823254
],
[
6.315965852507999,
0.008695122389999999,
3.2911216198289996
],
[
6.335864853912,
9.501260015645999,
6.568169874713999
],
[
6.335389710612,
3.177197721306,
9.881014286781
],
[
6.321154417343999,
3.1665355056539997,
3.2932464607439997
],
[
6.3497295354059995,
3.1804762100759993,
6.578695249479
],
[
6.332310782027999,
6.339390417198,
9.882467084987999
],
[
6.341766133697999,
6.335256670488,
3.2900641408619995
],
[
6.348570185753999,
6.3372617752139995,
6.587174847177
],
[
1.5739311869819999,
1.5902381050379997,
1.647206326251
],
[
1.5899245104599997,
1.582189177536,
4.944742000749
],
[
1.582160668938,
1.579746940974,
8.242643345544
],
[
1.574596387602,
4.755937358483999,
1.6504578269999999
],
[
1.6047584842859999,
4.765848847721999,
4.927446783999
],
[
1.572211168236,
4.752392789466,
8.237019929354998
],
[
1.5983820611999997,
7.917493362354,
1.6510705718219998
],
[
1.585325123316,
7.928830281492,
4.940265010356
],
[
1.590836785596,
7.936641637344,
8.224102873187999
],
[
4.752316766538,
1.5802030785419998,
1.653650029863
],
[
4.753238544539999,
1.5907132483379998,
4.936786201044
],
[
4.767597375065999,
1.578026922228,
8.260047275084998
],
[
4.744628947943999,
4.754930054688,
1.6324806845609998
],
[
4.755965867081999,
4.740105583727999,
4.941935234144999
],
[
4.747280247557999,
4.754245848335999,
8.218360861227
],
[
4.738081473269999,
7.915260188843999,
1.635919961949
],
[
4.75818003486,
7.914499959563999,
4.947272043884999
],
[
4.752364280868,
7.905282179543999,
8.260571073078
],
[
7.9115160596399985,
1.5867885646799997,
1.6409701652399997
],
[
7.941792190715999,
1.5868645876079999,
4.95157114062
],
[
7.917825962663999,
1.552701784338,
8.242070132645999
],
[
7.910071624007999,
4.770210663215999,
1.6446565171529999
],
[
7.918149060108,
4.726383445223999,
4.947272043884999
],
[
7.9369267233239995,
4.7456552574719995,
8.226781161039
],
[
7.914119844924,
7.921665120527999,
1.6520786358839998
],
[
7.925722844309999,
7.920325216421999,
4.9343648706989995
],
[
7.923043036097999,
7.920211182029999,
8.234420705351999
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_3_strain_0.0400"
] | 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_4310181383596187045083420
|
4310181383596187045083420826281648869461146423052802710427813822857287521421604450290869153156564999043441622862965339219968906462529243874400754123731658
| 2025-04-16T16:08:14
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -585.434814
|
[
[
0.07582692,
-0.14682562,
-0.03195348
],
[
-0.08532909,
-0.10868117,
0.0133126
],
[
0.11880318,
-0.17356588,
0.20496764
],
[
0.13930358,
0.06464091,
0.21492259
],
[
-0.0471364,
0.15633913,
-0.14612976
],
[
-0.09338929,
0.09818139,
0.10753369
],
[
-0.06059978,
-0.04371131,
-0.17984715
],
[
0.02511491,
0.19966176,
0.01154429
],
[
0.09163502,
0.01005737,
0.11621779
],
[
-0.17679435,
-0.23982327,
-0.12447627
],
[
0.24783631,
-0.02319497,
0.11876699
],
[
-0.1666659,
0.12213431,
0.06689779
],
[
-0.09721827,
0.13476965,
-0.0070536
],
[
0.06371532,
-0.03126439,
0.03950047
],
[
0.17487115,
0.08313438,
0.18357841
],
[
0.09629253,
-0.03127833,
-0.05145203
],
[
0.02364804,
0.04107344,
0.12771735
],
[
-0.10215865,
-0.24564427,
-0.07081619
],
[
0.20156021,
-0.10011372,
0.10931439
],
[
-0.07230665,
-0.20098853,
-0.10212932
],
[
0.21724653,
-0.27458756,
0.11464246
],
[
-0.11824295,
0.37252502,
-0.12049897
],
[
-0.06684479,
0.06852482,
-0.09887792
],
[
-0.25013336,
0.42258357,
0.22588326
],
[
-0.02732305,
-0.23580636,
-0.26225884
],
[
0.12567158,
0.07642749,
-0.03105833
],
[
-0.11791334,
-0.11080268,
0.18603885
],
[
-0.20076689,
0.1106472,
-0.0564526
],
[
0.46957384,
-0.14966827,
-0.00165928
],
[
0.00109669,
0.05206449,
-0.1612227
],
[
0.12884995,
-0.07486339,
-0.06309621
],
[
-0.28257597,
0.06401747,
-0.0108563
],
[
0.09746808,
-0.2323317,
-0.06636352
],
[
-0.19905422,
0.03998006,
-0.01588044
],
[
-0.13600121,
0.05379908,
0.05988208
],
[
-0.02066591,
0.16788032,
-0.08600219
],
[
0.12790056,
-0.15235905,
0.15115418
],
[
-0.35178479,
0.11887304,
-0.10554748
],
[
0.02490696,
0.00062233,
-0.26806747
],
[
-0.09355606,
0.03153631,
0.03483533
],
[
0.05371944,
-0.17078528,
-0.07584703
],
[
0.10983619,
-0.42797184,
0.12968713
],
[
-0.11611738,
0.12746683,
0.29072806
],
[
0.05950679,
0.00922408,
-0.00971654
],
[
-0.15427501,
0.47027989,
-0.21478035
],
[
-0.10243296,
0.16628384,
0.00789737
],
[
-0.08870673,
0.09490254,
-0.15906904
],
[
0.07170189,
-0.01567115,
0.00805485
],
[
0.17847834,
-0.19443098,
0.28905396
],
[
0.24297226,
-0.1383349,
-0.22609566
],
[
-0.0084512,
0.15435192,
-0.01640196
],
[
0.12332262,
0.08281012,
0.13165949
],
[
-0.02146144,
-0.0434263,
-0.02578456
],
[
-0.03295322,
-0.02866185,
-0.15439582
]
] |
[
[
0.001798752998006548,
0.00009492087078643259,
0.00017479970457948653
],
[
0,
0.005006152190633688,
-0.02691713225628414
],
[
0,
0,
0.004083014266388177
]
] | true
| null | null | null | null | null | 0.540525
| 0.239084
| null |
CO_2697082973716209839029368
|
269708297371620983902936819058626787454482046972379256131493487819601770634218029242872074877344752702892521740447495897093839890347085209105086740551045
|
2735373641617478267678637631415161451520375012236406926302855064085632367139543644245791781476210783242062470667251474136050248490178405028045854277240881
|
[
[
9.510465,
0,
0
],
[
0.379811,
9.495273,
0
],
[
0,
0,
9.502866
]
] |
[
[
9.506729970043,
0.007197416934,
9.500509289232
],
[
0.38507660716099995,
9.491626815167999,
3.1593323332259997
],
[
9.502746710781999,
0.005573725250999999,
6.319814513238
],
[
9.625779420577,
3.1622297577359997,
9.482738929812
],
[
9.632253555594001,
3.1536080498519996,
3.1702036119299994
],
[
0.131397376514,
3.162248748282,
6.32681812548
],
[
0.25343346267199995,
6.335597470700999,
0.01111835322
],
[
9.753645132865,
6.310368530339999,
3.165385658868
],
[
9.759130848309,
6.332910308442,
6.3269226570059995
],
[
3.1811537212579997,
0.014936064428999998,
0.005340610692
],
[
3.1548904504879998,
0.001975016784,
3.1564814734259996
],
[
3.5574553898090002,
9.485958137187,
6.331940170254
],
[
3.299067415626,
3.167252757153,
9.494398946394
],
[
3.292611237995,
3.1687150291949995,
3.1597314535979995
],
[
3.285907089351,
3.163264742493,
6.319919044764
],
[
3.416601040947,
6.331941790596,
0.00033260030999999996
],
[
3.4201343761339995,
6.3258838064219995,
3.152803864284
],
[
3.4315171876000004,
6.350818393319999,
6.33646353447
],
[
6.3240169276480005,
0.003921547749,
9.491643115254
],
[
6.34343366628,
0.013103476739999998,
3.1653381445379996
],
[
6.322931428176,
0.012448302902999999,
6.326941662737999
],
[
6.471689079539,
3.1410268131269996,
0.00242323083
],
[
6.4714130939570005,
3.161707517721,
3.1730259631319995
],
[
6.480106281635,
3.1400867810999995,
6.32230426413
],
[
6.596942696028999,
6.338939806797,
0.011726536644
],
[
6.578213232782999,
6.3260167402439995,
3.165480687528
],
[
6.603027798435001,
6.34008873483,
6.323311567925999
],
[
1.6609552521010003,
1.579927969743,
1.5898769961299999
],
[
1.6190666673910001,
1.590752580963,
4.754017779552
],
[
1.648670086137,
1.5787980322559998,
7.929685539431999
],
[
1.7591775440289998,
4.746867382886999,
1.5907987741319998
],
[
1.792804314973,
4.746098265774,
4.75499657475
],
[
1.764177359745,
4.765107802319999,
7.9245254831939995
],
[
1.916175421179,
7.9114519683269995,
1.585116060264
],
[
1.911509975975,
7.911319034504999,
4.743849712932
],
[
1.905609461654,
7.908840768251999,
7.925941410227999
],
[
4.812714708771001,
1.5961174102079998,
1.5805166731199998
],
[
4.835205803690001,
1.57849418352,
4.757733400157999
],
[
4.812270238761,
1.586432231748,
7.934617526885999
],
[
4.948637516817999,
4.740970818354,
1.5801650670779996
],
[
4.942639467264,
4.758641521407,
4.755557243844
],
[
4.9390264022690005,
4.774118816397,
7.907353804332
],
[
5.080734125261,
7.908812282433,
1.5688281479399997
],
[
5.068768608259001,
7.9180511830619995,
4.74639648102
],
[
5.086322267667,
7.888264511660999,
7.933771771811999
],
[
7.999085861587,
1.569587617446,
1.5871591764539998
],
[
7.996091964228,
1.5755791347089998,
4.760574757092
],
[
7.983046963786999,
1.5766141194659997,
7.918282100231999
],
[
8.098727248748,
4.752270193224,
1.56626237412
],
[
8.099352842913,
4.755308680584,
4.763463628356
],
[
8.110870608316,
4.734162707613,
7.9161914697119995
],
[
8.235738762089,
7.909837771916999,
1.5818375714939998
],
[
8.243934245883999,
7.919760332201999,
4.7512999598759995
],
[
8.246703811774,
7.917908753967,
7.930170185598
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Mo_3x3x3_cell_mode_4_strain_0.0400"
] | 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_4829896032545952353923399
|
4829896032545952353923399218429362298106471157531595267801922669266149556108878510088749973831960501147130052213508337918619289963004502139964540487681535
| 2025-04-16T18:49:16
|
DS_ytoet4uyc32k_0
| 1
|
VASP
|
DFT-PBE
| -524.677874
|
[
[
0.63632818,
-2.29484588,
2.4166023
],
[
0.41667229,
-3.84384703,
-4.32258946
],
[
0.90248404,
1.65713569,
-2.74687627
],
[
-6.07290491,
1.19418194,
-2.77467489
],
[
0.21986843,
-1.32414314,
-1.77916837
],
[
4.44096784,
0.4558882,
2.46744194
],
[
1.79679266,
-2.55838742,
0.04640087
],
[
-0.53694497,
6.42013443,
-6.44894306
],
[
-1.10812528,
-0.13741682,
1.37598048
],
[
1.46676092,
-2.43810675,
0.90212395
],
[
-3.92824852,
-2.14112538,
2.90316524
],
[
-3.77627401,
0.34228798,
-1.69899727
],
[
-1.1474737,
0.34333126,
5.91271884
],
[
0.59716545,
1.97697038,
3.41733739
],
[
-1.89467939,
1.17473369,
3.2336629
],
[
0.00967279,
-1.69534489,
1.08973183
],
[
-1.34000946,
-1.29085358,
0.82878886
],
[
0.81789614,
3.4133777,
0.57466651
],
[
-0.73218532,
-2.57949287,
-1.37794907
],
[
-0.64688834,
1.93713422,
-0.94688796
],
[
-2.31659651,
-4.65074316,
-0.00899662
],
[
0.53211024,
-3.13515765,
2.70729424
],
[
5.90940256,
0.13476224,
1.40105595
],
[
-0.59291888,
-2.65052047,
0.87402064
],
[
3.48337479,
0.15897806,
0.76978435
],
[
0.27211477,
0.85833764,
-3.08445936
],
[
-0.43051355,
2.9530206,
-1.22641972
],
[
0.53420239,
-2.35498671,
-0.36294315
],
[
0.28938689,
-0.57485552,
-4.21904189
],
[
1.22483672,
-2.24198553,
-0.72747964
],
[
0.23726502,
1.79897226,
-3.49538313
],
[
1.49571283,
-0.11853689,
-0.95678755
],
[
1.07598525,
-0.91793756,
5.21741778
],
[
0.63258873,
-0.7680184,
-0.97682888
],
[
1.93002177,
2.90150824,
1.74293668
],
[
0.63738413,
-1.35026538,
1.06139691
],
[
-2.37216607,
-0.00107231,
2.48876817
],
[
-0.83806999,
-0.85032195,
-1.36690664
],
[
-2.30850493,
-2.63655182,
0.91427814
],
[
-0.84543903,
0.68258037,
-0.00375229
],
[
-3.06983201,
10.54609202,
-2.34722634
],
[
2.27592677,
1.78666734,
-0.28840934
],
[
-0.29551821,
-2.3093949,
-4.14194437
],
[
-1.69818344,
0.15688707,
1.89372645
],
[
-4.08967115,
2.50901445,
0.13152261
],
[
7.62513915,
-1.30799504,
-2.51596059
],
[
-1.84980401,
0.98423856,
2.12207139
],
[
-0.7401086,
1.9321917,
0.95172736
],
[
-2.39189747,
1.07150258,
4.97387299
],
[
3.90292559,
-2.60613854,
-2.02596105
],
[
0.25390359,
-0.29634366,
-1.42887442
],
[
-1.33088526,
-1.17017851,
-1.92889053
],
[
0.82670068,
1.23032146,
0.41134255
],
[
1.91025241,
1.62431768,
0.37251452
]
] |
[
[
0.22449948734141462,
-0.0002454161388297297,
0.023023959731468827
],
[
0,
0.2286344434467484,
-0.004375422727426682
],
[
0,
0,
0.24390298480630535
]
] | true
| null | null | null | null | null | 11.231803
| 3.784797
| null |
CO_8695958007622266964679469
|
8695958007622266964679469008772152746542479648885184356326674562649174476259438131721500801963379871905257439584114218591672700139251626471848984107708870
|
11753319581985385744821986136965925136930060499929837210978016341843673045474262308730577172187326293247372585276186106537756920809040824042155446821567613
|
[
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] |
[
[
0.5397909115199999,
9.360363750742,
7.8710152310209995
],
[
0.142101469477,
2.4627771335679998,
0.270538063988
],
[
3.4982363416589997,
9.247406454429,
2.17910340139
],
[
4.43135073932,
6.976277774741,
9.184487548811
],
[
7.567297792201999,
3.800262208819,
8.073408472478
],
[
7.473533691639999,
2.308863012841,
5.008441278426999
],
[
0.381633686464,
0.27528202472999996,
1.1922839660859998
],
[
6.081710420638999,
3.6610335761259996,
3.717526399464
],
[
6.353911705923,
8.281755290164998,
8.046258274845
],
[
7.992165782240999,
8.626146049768,
2.075010318575
],
[
4.998036695205999,
1.7027511521429999,
4.330366746314
],
[
4.429545766208999,
2.437828814128,
2.1780355377169998
],
[
5.841941950627,
4.094727979179,
5.881519057375
],
[
1.8444935170219998,
1.8620707420819997,
2.2578512596829996
],
[
0.9841450510609999,
6.9185753359149995,
0.8754119588349999
],
[
2.915919885639,
6.859077374099,
2.256896797462
],
[
3.0357946705239995,
8.144747435907,
6.549292957598
],
[
0.6160250376269999,
2.907688830248,
4.640009410999999
],
[
0.130421119921,
0.728084572445,
4.326567797672
],
[
0.575616320231,
7.708028994134,
6.028506239408999
],
[
4.911719289992,
5.329669791459,
1.524162765485
],
[
7.629715841406999,
1.030450643961,
9.109869393395
],
[
1.8911865648829997,
4.305909833166,
0.047534108629999995
],
[
3.544277331171,
3.5184028998729997,
7.02663746955
],
[
7.091673202271999,
5.862306961381999,
2.188733074689
],
[
3.0789439230099998,
3.5980957702659997,
4.786127181902
],
[
4.672867481717,
3.091191279826,
9.038691082022998
],
[
0.9372346504169999,
4.117105865707,
7.092646564734999
],
[
8.342585719041999,
5.223790635775,
4.509730042894
],
[
4.981120978616,
0.7889811521689999,
0.158809283405
],
[
1.493223069331,
6.322159299362999,
8.190589972878
],
[
2.161573426935,
1.3367668660549998,
6.59637346042
],
[
8.45710228532,
3.1950953602209995,
2.360271671081
],
[
2.4918457057639998,
1.7517689297699999,
9.241840333159999
],
[
6.015332770734999,
6.4568518739759995,
5.683539022424999
],
[
1.823410297071,
5.974527148257,
4.736939302096999
],
[
4.930770733928,
9.414957099759,
6.026937519322999
],
[
8.389118114846,
7.552687905136,
9.224934066690999
],
[
6.215070528190999,
8.602095491823,
3.7887708616829996
],
[
2.7394955766899995,
8.713710870954,
9.113120235018998
],
[
8.968816887349,
4.516666431708,
0.49555489511899997
],
[
6.499188416056,
3.0804748426119994,
0.9605953495289999
],
[
7.062736931769999,
1.2582741610289998,
2.9461697229599997
],
[
2.922960225784,
9.413501781125,
4.331765364222
],
[
6.4414481767459995,
1.6110755283219997,
7.233472267877
],
[
7.147041461211,
8.977510998668999,
6.016334483561
],
[
4.775183941783999,
6.130586446450999,
3.7607512529179994
],
[
9.072626466533999,
1.757259450071,
6.831199517148999
],
[
8.633082438581999,
5.803309855978999,
6.573003311187
],
[
6.221789564222,
5.741789568269,
8.849924915048
],
[
3.814191687173,
5.857345647856999,
6.996094678477999
],
[
0.970792030088,
8.093130875004999,
3.4593490937439997
],
[
5.692450486528,
7.947287157612,
1.4277526310429998
],
[
1.1238650900459999,
4.589952120063,
2.607562437409
]
] |
[
true,
true,
true
] |
Mo54
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_26_of_40_of_AIMD_NVT_simulation_at_6000_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"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.