Mlearn -- ColabFit
Collection
Datasets from mlearn -- Zuo et al., JPCA 2020 (https://doi.org/10.1021/acs.jpca.9b08723) in ColabFit format
•
12 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_5074311300368012766772609
|
5074311300368012766772609189403452658695480424571844800181221850445346416324894952194272552956653716528775478651779415682621327727833456036492246790053731
| 2025-04-16T18:45:06
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -282.158111
|
[
[
0.8784047,
-0.70920096,
0.43801227
],
[
-0.31441843,
-0.8323224,
0.0567983
],
[
-0.90604717,
-0.40061645,
0.00026945
],
[
-0.61410735,
0.71572232,
0.20685391
],
[
-0.43955083,
-0.33748162,
-0.23130011
],
[
-1.3471689,
-0.43190514,
-0.24966923
],
[
0.14926214,
-0.22283202,
-0.5229214
],
[
-0.13995135,
-0.05171916,
-0.09179012
],
[
0.64362423,
0.75629327,
-1.15129772
],
[
0.67985826,
0.97728428,
-0.6992111
],
[
-0.68433749,
-0.03224129,
-0.10949386
],
[
0.17705832,
0.59436382,
0.3241273
],
[
-0.44129018,
0.20095154,
-0.91766192
],
[
-1.28448171,
0.97820918,
0.11891541
],
[
0.78572628,
-0.02484449,
-0.32888654
],
[
-0.14677063,
0.31209568,
-0.04701595
],
[
0.13877869,
-0.07742098,
-0.5941049
],
[
-0.19131778,
0.50699834,
-0.55571394
],
[
0.36839253,
0.45592646,
0.94025533
],
[
-1.09939496,
-0.11576452,
-1.21697626
],
[
-0.43101378,
-0.04119355,
0.8877086
],
[
-1.36880894,
0.46654639,
-0.0198823
],
[
1.02246887,
-1.06435786,
-0.4815983
],
[
1.89667008,
-1.3718879,
-1.22343614
],
[
-0.1907103,
-1.26057275,
0.70592915
],
[
-1.09758864,
-0.4737347,
0.4130311
],
[
-0.30221608,
0.18950787,
0.24217053
],
[
0.37516324,
0.06778913,
0.95534479
],
[
1.54255125,
-1.04533742,
0.87437099
],
[
1.03647387,
1.38557145,
-0.34604511
],
[
-0.62751455,
1.00810464,
0.60712476
],
[
-1.51457346,
2.33217469,
1.98653398
],
[
-0.71545073,
0.84730663,
0.63667102
],
[
-0.50132814,
-0.14352193,
-0.0763207
],
[
0.3326369,
-0.38367212,
0.9003031
],
[
-0.13472795,
-1.47855983,
0.24427489
],
[
-0.32314922,
1.44012099,
-0.05535932
],
[
1.13173072,
-1.50916954,
-0.99953267
],
[
-0.25906996,
-1.08152859,
-0.18731844
],
[
0.87296557,
0.13224224,
-0.22278376
],
[
0.03232853,
0.82535092,
0.79455071
],
[
0.50003883,
-0.27036005,
0.98486889
],
[
1.24226007,
-0.14896897,
-0.49588486
],
[
0.53935636,
0.26147327,
-0.6789076
],
[
0.26952435,
0.71630419,
-0.84514718
],
[
-0.00934092,
-0.39858176,
1.14019123
],
[
-1.10805505,
-0.29031512,
-0.15381559
],
[
0.67592405,
1.46643176,
0.91413092
],
[
-0.44129457,
-0.00579799,
-0.16100675
],
[
0.44288794,
0.18266612,
0.15281682
],
[
0.48805237,
0.60296594,
-0.86109413
],
[
0.28637027,
-0.13227929,
-0.63731359
],
[
0.23347051,
-0.87029239,
1.38949066
],
[
0.02291131,
-0.55128649,
0.46330873
],
[
0.43439141,
-0.47918313,
-0.42226046
],
[
-0.61262715,
-0.33499814,
-0.68453522
],
[
0.967127,
-0.02915472,
-0.28799987
],
[
0.92846911,
-0.18634669,
-0.0932402
],
[
-1.0730205,
0.10752051,
0.45035683
],
[
-0.29555921,
-0.16466452,
-0.42393467
],
[
-1.09045817,
-1.19086102,
-0.50708026
],
[
-0.12578371,
0.72453248,
-1.04766573
],
[
0.72644159,
-0.0359355,
1.18100747
],
[
0.00980844,
-0.0755431,
-0.38121127
]
] |
[
[
0.0043564086002671,
-0.0005483500936128502,
-0.00320445179598017
],
[
0,
0.003192549281767675,
-0.0016397229343467897
],
[
0,
0,
0.0037231427937211357
]
] | true
| null | null | null | null | null | 3.417497
| 1.153365
| null |
CO_5500369127138408226316209
|
5500369127138408226316209393571786651669116091990149130859452062506140912637236020469801081762821691153190271233761334077601407344098702750277026045198581
|
9096480415993563725442725406577849978998026762899885531378840550377092112422726861620118517820809656671665755958010036780684151222061714249803974794745079
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.3781424987,
4.59877346565,
4.2499931701
],
[
4.4111394478,
4.283591325,
10.3007133277
],
[
4.3486834145,
9.927988855,
4.39595900135
],
[
4.27421482685,
10.09048784575,
9.83321800995
],
[
10.04498119135,
4.3432031924,
4.3556897744
],
[
10.09074220205,
4.31375566985,
10.121947095400001
],
[
10.26268706085,
10.017186984750001,
4.2711278663
],
[
10.04125834005,
9.984825926400001,
9.9991161258
],
[
2.926022382,
11.4679312651,
0.111223073
],
[
2.8252510406,
11.4560227656,
5.69312988475
],
[
2.9520939027499997,
5.7686390209,
11.55444709205
],
[
2.9501631072000003,
5.7381509498500005,
5.880694532700001
],
[
8.74579858085,
11.4567395879,
0.09493270815
],
[
8.8993257312,
11.446727199000001,
5.64949621765
],
[
8.614284812100001,
5.78842100405,
0.0600049635
],
[
8.5908377859,
5.6762383141,
5.8769485581000005
],
[
4.3112583534499995,
1.4891173967,
1.64904970115
],
[
4.3356649966,
1.2786722434,
7.17568026425
],
[
4.4628200233,
7.191577533,
1.26023141165
],
[
4.39413226065,
7.2307946498,
7.5037305213500005
],
[
10.2283836453,
1.3860337253000001,
1.34701315655
],
[
10.23921691135,
1.4482700872499998,
7.074145853950001
],
[
9.912010654700001,
7.507314632850001,
1.3491058152
],
[
10.09733234255,
7.13956166965,
7.2364598583
],
[
2.9518164231500004,
3.30460861125,
2.71355393995
],
[
3.15259603705,
2.8501779579999997,
8.68997893465
],
[
2.8930369945499996,
8.402313521,
2.8739024638
],
[
2.63653022765,
8.73918531705,
8.40930831925
],
[
8.66230034455,
2.92751383485,
2.7336596493000003
],
[
8.517756596249999,
2.67933145595,
8.6301705192
],
[
8.59182052615,
8.7264096938,
2.8986675181
],
[
8.6719543223,
8.3426322837,
8.4836381671
],
[
1.3132184536,
4.38872140845,
1.2873203576
],
[
1.5787433075000001,
4.28485154485,
7.332421553300001
],
[
1.5038469388,
9.95850004935,
1.3245488706
],
[
1.26178067275,
10.4843816996,
7.18879117535
],
[
7.291932655000001,
4.34023184835,
1.5103792710500001
],
[
7.031622105249999,
4.43628603655,
7.42111097045
],
[
7.0945059195999995,
10.3184488988,
1.5291669523
],
[
7.3183857102,
10.09772543865,
7.219163629900001
],
[
0.13502851035,
11.4272342571,
2.73017959265
],
[
11.3802708348,
0.14302917215,
8.702847051100001
],
[
11.204429699950001,
5.94649188285,
2.9012920126500004
],
[
11.54138242755,
5.6967486812,
8.770956731250001
],
[
5.6837765099,
11.5559385449,
3.1863676167
],
[
5.87309852865,
0.02685771295,
8.53280986455
],
[
6.0630679998,
5.9969700467500004,
2.92293542145
],
[
5.6634742525,
5.6807357959499996,
8.85265135015
],
[
1.60772836405,
1.5612042844499998,
4.1764032678500005
],
[
1.47384445705,
1.4075383943000002,
10.120085669749999
],
[
1.2889158653,
7.02961037815,
4.5552438534
],
[
1.4919268776499999,
7.177807607849999,
10.088661105049999
],
[
7.2509697290499995,
1.6045720336,
4.22884691225
],
[
7.211636995749999,
1.39205734495,
10.19368713365
],
[
7.262381077600001,
7.4015602203,
4.58073729165
],
[
7.25668118415,
7.241489176050001,
10.2074570588
],
[
11.47733088655,
2.86422536275,
11.4793772986
],
[
0.041668186600000004,
2.967875555,
5.7222536811
],
[
0.10840203040000002,
8.661074809650001,
11.3848723715
],
[
0.04401520155,
8.70623461455,
5.92813198265
],
[
5.93264102615,
2.92737509505,
0.1805467264
],
[
5.7567998913,
2.8702258591,
5.8883945916
],
[
5.68487486665,
8.8104860126,
11.3197340354
],
[
5.730127164750001,
8.68741224835,
6.028544912899999
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_605_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_1094600337180740584425787
|
10946003371807405844257876748875139931859269600987998598856101001143321862627704508133589011499557314753799218842062301160687381431424937520152390659691696
| 2025-04-16T17:45:08
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -249.158788
|
[
[
1.59199926,
1.88088466,
-0.01675127
],
[
0.09956562,
-0.23590686,
0.05202023
],
[
-0.18366078,
0.01442747,
-0.08501865
],
[
-0.18450293,
0.17331116,
-0.25554482
],
[
0.29669358,
-0.32949079,
-0.47054676
],
[
1.48639277,
0.35479059,
0.22145438
],
[
1.24996116,
0.12715891,
0.01603043
],
[
0.42552974,
0.30846145,
0.12598062
],
[
-0.23431766,
0.33602479,
0.04340403
],
[
0.74959336,
-0.02877713,
1.1058226
],
[
-0.13934036,
0.04018505,
0.19878829
],
[
-0.12514561,
0.55003252,
-1.32046625
],
[
0.14942307,
-0.23673433,
0.21862631
],
[
3.12368973,
2.07950841,
-2.93052166
],
[
-0.85624012,
-1.08532959,
-0.68752439
],
[
-1.00335229,
-0.81768272,
0.8310163
],
[
-1.17583884,
0.54954953,
0.40795361
],
[
-0.07011145,
-0.14889116,
0.15779474
],
[
0.2491561,
0.30080073,
-0.0856664
],
[
0.77372382,
0.29083198,
-0.05377809
],
[
0.02542021,
-0.2104345,
0.22899508
],
[
0.67275114,
-0.27869668,
0.00918083
],
[
0.21211156,
0.33191719,
-0.28089334
],
[
0.09994354,
1.63564268,
-0.29542732
],
[
-0.97284051,
0.06113326,
0.23216988
],
[
-3.28858626,
-1.88030371,
2.69630049
],
[
0.26866312,
1.72587971,
0.39576642
],
[
-0.21302039,
0.43354451,
-0.37049579
],
[
-0.22021641,
-0.67017251,
0.25803107
],
[
-0.96806258,
0.48698103,
-1.15736613
],
[
1.67359811,
0.88194277,
-0.08516797
],
[
0.37102957,
-0.59913399,
-0.40640013
],
[
0.88581568,
-0.5002664,
-0.89035057
],
[
-2.09699976,
-1.49155867,
1.25405988
],
[
0.60982699,
1.72074183,
-0.43860467
],
[
-1.16404141,
-1.54910948,
0.90533738
],
[
-0.01102124,
0.58736364,
-0.03478927
],
[
-0.81204456,
-1.60062108,
-1.07000872
],
[
0.5593144,
-0.29160345,
0.58740379
],
[
0.05987977,
-0.33025773,
-0.1769741
],
[
0.48635856,
0.06284317,
1.12682321
],
[
-0.4896747,
0.23098835,
0.68654174
],
[
-1.15065561,
0.29884811,
-0.28958128
],
[
0.30853953,
-1.58793236,
0.93598082
],
[
1.30471174,
-0.46208898,
-0.16188887
],
[
-0.50670247,
0.0753267,
-0.7652369
],
[
0.08769243,
0.00887209,
0.46335849
],
[
-0.88145845,
0.74949711,
-0.55224298
],
[
-1.58660479,
-0.5875204,
-2.74748161
],
[
-1.18684089,
-1.39602953,
-0.25945414
],
[
1.14720221,
-0.65240058,
-0.16846194
],
[
0.90522079,
0.68828039,
0.88484903
],
[
-0.37774272,
1.91301708,
0.32213091
],
[
-0.65046494,
0.00634909,
0.81640269
],
[
1.29387457,
-0.32178081,
-0.04963455
],
[
-0.58768819,
0.11610416,
0.14288917
],
[
-0.02521464,
-0.17411154,
0.17498339
],
[
-1.24542558,
-0.54278414,
-0.33489116
],
[
0.4312836,
-0.24063808,
0.32555302
],
[
1.20422699,
-0.33281181,
1.03742932
],
[
-0.00125718,
0.20028923,
0.28952908
],
[
-0.29067581,
-0.11672997,
-0.27452483
],
[
-0.10344359,
-0.52173034,
-0.43691264
]
] |
[
[
-0.0034859455926970423,
-0.005373505154320125,
-0.004204549038193031
],
[
0,
-0.0036760293363032456,
0.005014012453875897
],
[
0,
0,
-0.0017608778354232244
]
] | true
| null | null | null | null | null | 4.761276
| 1.231089
| null |
CO_4338948677195741427139708
|
4338948677195741427139708891752408208760229926288353864657490382551121040590854886505838735262480283787280551270768962067737693296070101455841091512065748
|
1089782560137207730620474897937038456102046932592114628242464778996717131602217148147047805439346931010352113564737924494911459314671615271949178483436076
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
3.6803969212000003,
10.7964075098,
2.9110731685499998
],
[
8.7929816745,
7.93074850245,
0.48999428865000005
],
[
0.94963924605,
7.43614111545,
7.0739839908499995
],
[
5.00722343685,
5.92334545955,
6.32982995025
],
[
11.54119744115,
2.5739238929,
7.3417980514500005
],
[
8.083951926600001,
1.6482981939,
0.15167728635
],
[
1.4733935527,
10.9364884612,
5.4432941899000005
],
[
9.54850081705,
4.9914649079,
1.28293849225
],
[
8.8447778665,
9.13746103625,
7.43690418435
],
[
6.30474116975,
0.21554384095,
5.70772068705
],
[
0.56165339535,
6.365613257,
1.9929741037000002
],
[
2.7650957756500003,
9.61632145595,
0.8104485416999999
],
[
10.057803061200001,
3.54920687865,
4.7756089024
],
[
8.030282747300001,
10.1139926802,
9.792023851
],
[
5.7260459023,
2.583335076,
6.983710627650001
],
[
2.9135704849499997,
4.54570549215,
2.4778697047000002
],
[
10.419127747,
2.4559719396,
2.25219785835
],
[
11.540145331,
5.2867841338499995,
10.4067567815
],
[
3.02375300945,
8.81831324965,
6.3978702605
],
[
8.474169175750001,
4.13818045295,
10.49033594935
],
[
6.386886693,
6.088364889999999,
2.85731149605
],
[
5.35152937385,
4.7372473477,
11.40731353415
],
[
9.163763789999999,
0.9697680786999999,
6.4445099566
],
[
1.3665639067,
5.544736107,
4.8363769348000005
],
[
2.0108484146,
0.3923561544,
8.328712057099999
],
[
6.52940715255,
9.11345905085,
10.98170607435
],
[
6.4407408587,
4.5432775456500005,
8.136858037
],
[
2.3820583111499998,
5.6395878836,
8.34416998315
],
[
4.19092470025,
0.82611457745,
11.4356048917
],
[
2.9235019422999997,
7.3799399348,
11.05630184015
],
[
5.62061521595,
8.9689268642,
3.3941651521500003
],
[
3.7083183059500002,
3.98096513625,
9.6589261362
],
[
8.652160777499999,
6.82924698365,
8.5030386158
],
[
2.06774329425,
9.0928908755,
3.1582265606
],
[
5.0132933031,
3.76559472005,
4.4998635499
],
[
3.9105200028,
7.4560155918,
4.0392936605
],
[
8.7426422504,
5.6201411883,
5.7902824296999995
],
[
1.2779322978,
3.1535787773,
4.65359880995
],
[
11.55696753175,
9.7989839643,
8.156744075
],
[
6.36992575245,
8.4417156242,
6.100273389500001
],
[
2.61546490135,
3.50397770385,
6.67334969505
],
[
6.957107271000001,
6.4041597981,
10.1933980924
],
[
4.04108571625,
11.55652818905,
6.9142135494999994
],
[
7.0520284175,
11.359367371600001,
3.4778368132
],
[
9.4378442649,
0.45651175025,
3.7253023698
],
[
6.1200553726499995,
2.16980954045,
10.22710030215
],
[
7.15884650185,
3.752217891,
1.5470875097999999
],
[
9.66217495985,
10.86911872665,
0.13895947135
],
[
6.6409192668,
0.052223973050000004,
1.2874590974
],
[
4.0774008589,
1.564522478,
4.78128567255
],
[
0.9190471201500001,
1.7425256413999999,
1.2213264594
],
[
4.0616770149,
6.296451466700001,
1.3037841472
],
[
7.5825000428,
2.18460845245,
4.061237672200001
],
[
3.82629338255,
9.388637882500001,
9.57791365465
],
[
5.63148316695,
10.05231127745,
8.039404889150001
],
[
1.6605882278500002,
3.0886369892500003,
10.8258203474
],
[
10.78099583035,
7.370089409,
4.5658574481
],
[
10.660037848049999,
10.4643569218,
5.803485834
],
[
8.00804969435,
2.4592323249000003,
8.32120854625
],
[
11.44625317135,
9.6317562587,
1.1958214594999999
],
[
10.724239690500001,
2.32825039205,
9.81865033095
],
[
8.39316825585,
7.855216243,
3.26990053795
],
[
11.343655089250001,
8.235282363449999,
10.670142730150001
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_32_of_40_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_5367255530429361688546250
|
5367255530429361688546250206945313855626529574249175454675500139904133420273567209900779271216893497635366600020517749590056148354576742910975827433063602
| 2025-04-16T17:19:33
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -284.584136
|
[
[
-0.50080382,
0.43454747,
-0.02022199
],
[
-0.25478545,
0.56590239,
-0.98683312
],
[
-0.12206383,
0.43253881,
-0.14042318
],
[
-0.41545488,
0.61701486,
0.06079735
],
[
-0.19809424,
0.66691236,
-1.1695677
],
[
0.33647381,
-0.57056396,
-0.02461643
],
[
0.25767989,
0.36129321,
0.29593449
],
[
-1.15846051,
0.55249161,
-0.10829726
],
[
-0.57192386,
-0.12144986,
-0.60693134
],
[
0.61622415,
0.13856548,
0.43592611
],
[
0.17669565,
0.37910342,
0.18191598
],
[
1.23019846,
-0.67871819,
0.39849695
],
[
0.12032925,
0.30661985,
-0.36547901
],
[
0.34975385,
0.73304616,
-0.54412969
],
[
0.98992377,
-0.30383045,
0.37743989
],
[
0.10608527,
0.36303942,
0.36144333
],
[
0.42273666,
-0.80849152,
-0.39233757
],
[
0.96141534,
0.10391651,
-0.33863829
],
[
0.42436717,
0.54230574,
-0.3065655
],
[
-0.19180191,
-0.32333548,
0.53986796
],
[
0.19265483,
0.88409173,
0.15645747
],
[
-0.05177245,
0.00995524,
-0.21713774
],
[
-0.06922675,
-0.63021679,
-0.3221782
],
[
0.41130076,
0.05207373,
-0.93305435
],
[
-0.34948877,
0.1476461,
0.14010321
],
[
-0.51974918,
0.41547117,
-0.16675318
],
[
-0.04632273,
-0.92355164,
-0.42763858
],
[
0.12948003,
-0.34519494,
0.69854529
],
[
0.05532934,
-0.98966296,
0.09207369
],
[
0.99373269,
-0.41378933,
0.55583208
],
[
-0.05034701,
0.06061147,
-0.11401214
],
[
-0.03559686,
-0.06006264,
0.97879415
],
[
-0.32681758,
-0.75846635,
-0.30035667
],
[
0.44378564,
-0.54132316,
-0.54646932
],
[
0.79947057,
0.39108085,
-0.4712395
],
[
-0.06973505,
-0.30669837,
-0.02304192
],
[
-0.2275398,
0.17699774,
-0.47959416
],
[
-0.6446782,
0.06740991,
-0.31387189
],
[
0.13855233,
0.15893565,
0.42759859
],
[
-1.05637155,
0.04788776,
-0.25921261
],
[
-0.13489238,
0.55733228,
1.13168026
],
[
0.47730274,
0.31923093,
-0.32807836
],
[
-0.1490247,
0.17918451,
0.62072334
],
[
-1.35773833,
0.50351208,
0.16086021
],
[
-1.06932822,
-0.21890633,
-1.67554986
],
[
-0.37329149,
-0.27071054,
-0.23085209
],
[
-0.63097586,
-0.58341215,
0.562713
],
[
-0.90997617,
-0.68241983,
-0.8252075
],
[
-0.15022671,
0.39489453,
-1.09374614
],
[
0.54063113,
-0.70499935,
0.31798277
],
[
-0.17017825,
0.01923951,
-0.72065386
],
[
0.5763532,
0.70648803,
0.31673885
],
[
0.98920357,
1.28106726,
1.20318889
],
[
0.02323675,
-0.06152773,
-0.05335751
],
[
-0.41010667,
0.12241626,
0.54102587
],
[
0.79895811,
0.1610721,
-0.27510328
],
[
-0.10186258,
0.40959505,
0.49705697
],
[
0.33729194,
-0.59702733,
0.9697912
],
[
1.00332286,
-0.58250993,
0.26592779
],
[
-1.16360265,
0.11750942,
0.99861575
],
[
0.29440142,
-0.17024052,
1.1503661
],
[
-0.15657219,
-0.29726365,
-0.22015555
],
[
-1.15271347,
-0.68832367,
0.54174526
],
[
0.59463293,
-0.74830392,
0.0216627
]
] |
[
[
0.0023306207078065484,
0.0003941400977906468,
0.0018829368877531433
],
[
0,
0.0027456136938282805,
-0.0027980972395924256
],
[
0,
0,
0.002056299765724306
]
] | true
| null | null | null | null | null | 2.01676
| 0.890956
| null |
CO_1783885533453279179606170
|
1783885533453279179606170731500176584604952414486884241406718403058883860862777083404232310827015605924283342711741863798108932265024557338035917973149069
|
2550764186105411817503296795706806792035427397145833205028449954650941502403270409064653503964920120320931008994180246532495797962013526961364186817731951
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.5193796151,
4.372407920300001,
4.3584645704
],
[
4.4326903634,
4.32469299075,
10.29526779055
],
[
4.3238721136,
10.0871696522,
4.46888988955
],
[
4.334439461700001,
10.1005811662,
10.060670350399999
],
[
10.16228569225,
4.2682721387499996,
4.46038051515
],
[
9.9509271686,
4.4881169135,
10.1292540582
],
[
10.174702904350001,
10.0471200966,
4.26968266005
],
[
10.2194118049,
9.9668591223,
10.04359379335
],
[
2.97355232515,
0.03740193775,
0.13537535985000002
],
[
2.73596041765,
11.4988933638,
5.762199181850001
],
[
2.81839498215,
5.7413535269,
11.5350119584
],
[
2.8112383208000002,
5.816434881999999,
5.693002706600001
],
[
8.644876938000001,
11.37390036565,
11.512062083150001
],
[
8.7637538233,
11.46970019755,
5.80777520615
],
[
8.4062213587,
5.90523991565,
11.537821439350001
],
[
8.677018324999999,
5.7594128242,
5.7351796058
],
[
4.33965376585,
1.5510184707999999,
1.6523332097499999
],
[
4.20463681715,
1.3470247182000001,
7.2454316987
],
[
4.2631040812,
7.249131426700001,
1.4037114881500001
],
[
4.3455155224,
7.2844175825,
7.095430851600001
],
[
10.02562698925,
1.305541518,
1.3442499222
],
[
10.055860704,
1.5159404247000001,
7.27800086675
],
[
9.97866356695,
7.27053204085,
1.45617825585
],
[
10.2714854765,
7.06531275335,
7.2252681811
],
[
2.9019047801,
2.9598170849499996,
3.03376539835
],
[
3.0446680343000003,
2.8405586652,
8.7969820054
],
[
2.9183223231000004,
8.799687431499999,
2.9192472551
],
[
2.83895159585,
8.7310806004,
8.5033160954
],
[
8.7331848207,
2.93946858095,
2.8906899796000003
],
[
8.51438059445,
3.0119948114,
8.63540794665
],
[
8.64690022675,
8.74975266515,
2.87578701275
],
[
8.811145026650001,
8.55086916185,
8.5074089195
],
[
1.4415758919000001,
4.3554816647,
1.48616917595
],
[
1.58192276125,
4.2566526805,
7.24854178255
],
[
1.3713504297999999,
9.97174970025,
1.36560428975
],
[
1.2889852352,
10.19576823065,
7.2378010097
],
[
7.2249213316,
4.2767237049,
1.4682601801
],
[
7.19124224515,
4.48838283145,
7.2798160458
],
[
7.1337230364,
10.1853743073,
1.5031763631
],
[
7.42481069845,
10.1370003637,
7.313321707499999
],
[
11.53814516555,
11.445258869449999,
2.6761520022000003
],
[
11.46489055115,
0.0740639299,
8.7663205096
],
[
11.4908002088,
5.76841934955,
2.8098277995
],
[
0.1521744373,
5.55182339845,
8.6635143178
],
[
5.8029308748,
0.00798910015,
3.16487450935
],
[
5.839280702399999,
0.0135040072,
8.67700676335
],
[
5.879272449750001,
5.91109011055,
2.7588640463000003
],
[
5.78284828875,
5.951394022450001,
8.8027859537
],
[
1.37605602135,
1.3421688252,
4.33828949115
],
[
1.40243970665,
1.54938827815,
10.1617422947
],
[
1.50168491025,
7.19769364585,
4.22366729305
],
[
1.4019078707500001,
7.1389951488,
9.99163573825
],
[
7.2750295227,
1.3746917466500002,
4.34430154915
],
[
7.2760700712,
1.4165564813,
10.111402870600001
],
[
7.29453402625,
7.2730524805500005,
4.2705497838
],
[
7.1631821206,
7.42975908465,
10.0971126712
],
[
11.433200068500001,
2.91558221205,
11.5200743066
],
[
0.039725829399999996,
2.87338218955,
5.76687008845
],
[
11.449710104700001,
8.54192044475,
11.5009050909
],
[
0.16520441685,
8.613660483,
5.63476667555
],
[
5.80046824335,
2.7894792955,
11.53849201505
],
[
5.81420348355,
2.873994957,
5.904268737050001
],
[
5.82643570925,
8.83311216165,
11.5310116275
],
[
5.863143948,
8.788911973700001,
5.83274837015
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_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_1128760855361102978423973
|
11287608553611029784239731365534190943422809260369641722244996513638793378755188316092531955124378959952098200725092249773462601479689811778662677271725609
| 2025-04-16T18:52:56
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -254.159408
|
[
[
0.26472221,
0.06555648,
0.21850648
],
[
0.79714415,
-1.25128,
1.82971852
],
[
0.20108104,
-0.45919674,
-0.07936279
],
[
-0.41148095,
-0.31255448,
-0.0796047
],
[
0.15161461,
0.56253554,
-0.24077113
],
[
0.04099471,
0.28290891,
-0.13170682
],
[
0.00529896,
0.22891444,
-0.17370093
],
[
0.49104881,
-0.19562816,
0.61462682
],
[
0.00837537,
0.0929,
-0.1938952
],
[
0.28309386,
-0.12729928,
-0.14179193
],
[
0.04007131,
0.8844885,
0.11042986
],
[
0.21556411,
0.06303995,
0.4386885
],
[
-1.68347557,
0.07040897,
-1.5516292
],
[
0.21485972,
0.77453635,
-1.14557863
],
[
-0.49940055,
-0.07678442,
-1.27828082
],
[
-0.0318483,
-0.16849654,
-0.00043375
],
[
0.28819444,
0.84139116,
0.28283059
],
[
-0.20076803,
0.33283435,
-1.04178119
],
[
0.37865862,
-0.65815624,
-0.91541377
],
[
-0.04615716,
-0.05311944,
0.1923135
],
[
-0.228743,
-0.04422538,
0.42695287
],
[
1.54880136,
-0.57385847,
-3.31633729
],
[
0.03226338,
0.17563704,
0.01849155
],
[
0.09661099,
0.34290509,
-0.21248134
],
[
-0.36383941,
-1.08715027,
0.58655407
],
[
-1.00969989,
-0.06495665,
0.69538612
],
[
-0.68374458,
1.0952884,
-2.07832161
],
[
0.17092772,
0.43818764,
-0.31192141
],
[
0.00029613,
-0.99363557,
0.47450086
],
[
0.63670548,
0.21367004,
-0.73270555
],
[
-0.21513001,
-0.12177803,
-0.3564577
],
[
-0.03070216,
-0.01310236,
0.62007111
],
[
0.22098185,
-0.22782524,
0.11518486
],
[
-0.45880926,
0.08034174,
0.52390982
],
[
0.48427686,
0.37461795,
0.46065294
],
[
-0.55724662,
-0.09231323,
0.48760738
],
[
-1.94839716,
-0.17853871,
0.76883713
],
[
-0.7570094,
-0.77140883,
0.98351761
],
[
-0.60980913,
-0.33308246,
0.34165407
],
[
0.09484752,
0.85597375,
0.67530702
],
[
-0.02184703,
1.71945063,
-1.90378862
],
[
-0.30378151,
0.36250822,
0.21448633
],
[
0.89952768,
-1.05753016,
0.11285651
],
[
0.39149291,
-0.27124779,
-1.11046067
],
[
1.31329901,
0.8156979,
1.85360489
],
[
1.41193714,
-0.04478545,
1.7756528
],
[
-0.23095841,
-0.33538722,
0.76281799
],
[
0.2573762,
-0.48422911,
-0.0694652
],
[
0.57813673,
-0.40756259,
0.17550372
],
[
-0.64231213,
0.01932241,
-0.54922393
],
[
-0.01217773,
0.47120801,
-0.95752494
],
[
0.19549594,
0.39852299,
0.08023238
],
[
1.55620042,
-0.52911747,
-1.09829964
],
[
-0.69331079,
0.74863312,
0.01305985
],
[
-0.1125188,
-0.1609054,
0.34844859
],
[
0.44150931,
-0.72462083,
-0.46389149
],
[
0.17800213,
-0.11364717,
1.49159355
],
[
-1.95808717,
0.43283845,
3.08551231
],
[
-2.06534378,
-2.52709543,
-2.10025289
],
[
-0.86100433,
0.99405953,
-0.064895
],
[
0.51284006,
-0.29445821,
-0.22306057
],
[
0.28859227,
-0.55555065,
0.574167
],
[
1.91730633,
2.32438217,
1.83391646
],
[
0.02945351,
-0.75223175,
-0.66455536
]
] |
[
[
-0.0016674138202479008,
0.0010465922409744852,
0.0009979430602361716
],
[
0,
0.0019371353755307525,
-0.0005463883748115668
],
[
0,
0,
0.011482543416976066
]
] | true
| null | null | null | null | null | 3.881098
| 1.14814
| null |
CO_2167394089707972454820717
|
2167394089707972454820717488325967942345763483731665223453651142800352822531029866109903282357775743482466980051052289579362689060196326297343125935718758
|
392100593015368970556252271865420015951335866057597655437533908781661232049012585602190349950865193955992599234574715558501855227944151593229713891736485
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
9.92721422445,
0.6496259902,
2.98245479565
],
[
7.1408912594,
1.5442317822499998,
2.07017124075
],
[
9.61308419395,
7.1047495415,
11.448461446500001
],
[
11.183086894050001,
0.35567103895,
5.6741109705
],
[
0.9009184529500001,
10.5940786348,
1.9006658901000002
],
[
2.1631615916999998,
0.84213902435,
6.75347192955
],
[
3.56333521495,
10.48224279435,
8.64627589765
],
[
1.9827073585000001,
6.01588490615,
6.047471333949999
],
[
6.1962350845000005,
2.4781471843,
9.130154073449999
],
[
7.43645328,
0.6610026538,
10.6632173018
],
[
10.71174154685,
6.6993980925,
3.40783102245
],
[
4.24618938725,
3.23216331235,
6.85433576415
],
[
7.97378096375,
8.92787144505,
5.9299818466500005
],
[
6.342628696799999,
8.1840526923,
7.99697363365
],
[
3.7233253276500005,
4.9400849353,
2.43845603985
],
[
10.74665772985,
7.3696963129,
8.6907766885
],
[
3.988538017,
6.6531052459,
4.44429826
],
[
8.0688524117,
0.6905311079,
6.07514992405
],
[
1.4534150215,
8.6562767249,
6.4563722095
],
[
8.2163559424,
3.73976599395,
7.1193750287499995
],
[
1.2514098727,
2.30804062785,
4.4118909550500005
],
[
4.4991236043,
0.41619627670000003,
10.61092395885
],
[
8.85154143175,
9.62062238975,
11.2921248152
],
[
9.781895845600001,
4.7488783676,
9.652266625800001
],
[
0.45017596605,
9.07988401925,
11.26845811765
],
[
3.85073471065,
3.29993770465,
0.17747132750000003
],
[
0.4194335387,
0.11953589934999999,
8.770216785650002
],
[
1.65147764765,
2.78419562145,
9.11364403725
],
[
1.1149130328,
9.3669713504,
8.73583243855
],
[
5.18173498195,
6.44225543485,
1.11323659355
],
[
10.527044188100001,
0.58607160015,
0.38265593005000004
],
[
4.2111922727,
8.0951204805,
9.449336545000001
],
[
6.51007607375,
7.51674893925,
3.5627686941
],
[
0.47168063505,
9.52782858685,
4.15140698055
],
[
0.10445950775,
4.0019032844,
7.0106608338
],
[
11.17129401105,
6.7536684776,
5.936907274999999
],
[
3.0663461280499997,
10.2526862336,
5.15345518605
],
[
3.2370770136,
4.1179360038,
4.655899578300001
],
[
9.164677160350001,
0.38538447945000004,
8.2865814045
],
[
10.520870267000001,
2.1910714148,
9.303440083649999
],
[
6.30134204465,
2.7965319020000003,
0.34704604805
],
[
8.982696789350001,
8.50247209495,
2.26158591815
],
[
9.2083686357,
2.9072578240499998,
1.1266365459
],
[
0.0801916044,
5.6477735317999995,
1.42549363675
],
[
1.4768389244,
11.338475470050001,
10.84329000055
],
[
9.390765226100001,
9.499514106000001,
7.65000851715
],
[
8.48469027725,
6.6221200239,
4.8668996908
],
[
1.80614940135,
7.971457072100001,
2.40525098105
],
[
7.605912384050001,
10.8682053563,
3.3847424074
],
[
10.24300913255,
2.88695556665,
5.2408728217
],
[
4.1006628987,
4.1925086463,
9.459048331
],
[
4.7362761691,
1.0416121718,
5.602417178850001
],
[
5.16393004095,
10.5702616358,
4.23768001285
],
[
5.35310175825,
8.8796940495,
1.9272114385
],
[
6.718243582,
2.82100791505,
4.964734373100001
],
[
6.0015600218000005,
9.96007243375,
11.30975633145
],
[
6.83699328915,
7.24629882245,
10.1334856221
],
[
3.5935573680500004,
0.8506946453500001,
1.02525243705
],
[
1.1526271351000001,
5.59756128585,
10.20295957695
],
[
8.15000363305,
5.064453604350001,
0.90723111385
],
[
8.3441584215,
4.34198921915,
3.6603952667
],
[
4.6826301131,
2.4810838434,
2.8936035154
],
[
2.2740146919,
7.038119752550001,
11.4479527339
],
[
6.1076265989000005,
6.28776866755,
6.441665790700001
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_2422_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_6258791491912315657613512
|
6258791491912315657613512852036848983967484387429744488292115439211107308335048229211274428219135715597593486114910031438812625102603119461960812090579518
| 2025-04-17T17:56:16
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -284.948459
|
[
[
-0.41858776,
-0.17944099,
0.42089604
],
[
0.88187634,
-0.38496073,
0.0218682
],
[
-0.37751269,
-0.11705983,
0.50318518
],
[
0.4962703,
0.59689703,
0.51195215
],
[
0.4436691,
-0.32550783,
0.31779105
],
[
0.79707243,
-0.45344471,
-0.42403121
],
[
-0.34120755,
1.0854298,
0.51743636
],
[
0.06195444,
-0.2976696,
-0.09537822
],
[
-0.35040747,
-0.88524784,
-0.91468722
],
[
0.31946416,
0.33945183,
0.15879009
],
[
-0.68437375,
-0.79536741,
0.09591667
],
[
0.69353345,
0.79298071,
0.05384856
],
[
-0.8752596,
0.15956916,
0.69758342
],
[
-0.21624443,
-0.13709238,
0.52569569
],
[
-0.61004805,
0.9330207,
-0.27567022
],
[
0.51092189,
0.28106,
0.27533401
],
[
-0.29457311,
0.73615601,
0.34341237
],
[
-0.47252537,
0.40754307,
-0.09499661
],
[
0.76854305,
0.69890134,
-0.15653251
],
[
-0.1853647,
-1.16780388,
-0.17339906
],
[
-0.40719036,
0.31493,
-0.2195922
],
[
0.40238169,
-0.20699437,
-0.54375672
],
[
-0.04466196,
-0.62461759,
-0.05272891
],
[
-1.11883552,
-0.06436534,
0.45084022
],
[
-0.54948589,
0.10202901,
-0.07520297
],
[
0.08100764,
-0.52560108,
-0.15498359
],
[
-0.19906225,
0.18238704,
-0.08369554
],
[
-0.17360243,
0.01442092,
-0.48904586
],
[
-0.35571163,
-0.39380819,
-0.35739951
],
[
0.33649248,
0.18457002,
-0.067769
],
[
-0.87445673,
-0.515096,
-0.60252506
],
[
0.5663114,
-0.31023392,
-0.34872405
],
[
-0.16240804,
0.43332523,
-0.24401444
],
[
0.59491531,
-0.0548264,
0.95287264
],
[
-0.09533655,
-0.46231819,
0.08515917
],
[
0.26106864,
0.23643887,
0.1305388
],
[
-0.34812484,
-0.75164623,
0.19863455
],
[
-0.47293712,
-0.46362954,
0.07408908
],
[
0.5611208,
0.49287041,
0.26983274
],
[
0.40361548,
-0.01151979,
-1.10231132
],
[
0.58372627,
-0.17413152,
-0.35818277
],
[
-0.72064391,
0.19850473,
0.32626512
],
[
0.33015194,
0.14385892,
-0.82513538
],
[
-0.23029239,
-0.14712198,
0.60267989
],
[
0.87545325,
0.06438055,
0.15160885
],
[
-0.66000463,
-0.31306778,
-0.22495157
],
[
-0.32167425,
-0.17388274,
-0.60042679
],
[
0.1693615,
0.09592058,
-0.66645879
],
[
0.45206509,
-0.02945613,
-0.29349284
],
[
-0.17221609,
0.42978166,
-0.00629282
],
[
-0.08766491,
0.19607544,
0.45817666
],
[
-0.07861381,
-0.01951698,
0.36064557
],
[
-0.25028221,
0.00645804,
-0.51630507
],
[
0.56400119,
-0.44247114,
0.51650763
],
[
-0.06847192,
0.60000843,
0.11849499
],
[
0.64213826,
-0.09996321,
1.10926296
],
[
-0.11729442,
0.65944318,
0.14935127
],
[
-0.743748,
-0.13912302,
-0.66255385
],
[
-0.19772967,
0.09155979,
-0.14159143
],
[
0.47473378,
-0.41485333,
-0.0832333
],
[
0.46210671,
1.25650219,
0.18114932
],
[
-0.12507881,
-0.46948322,
0.04512456
],
[
-0.28932677,
-0.17206441,
-0.05204612
],
[
0.957003,
-0.01108728,
0.28217116
]
] |
[
[
0.0014137371065051556,
0.0008998487191007201,
0.0004985297061700827
],
[
0,
0.0019460651400862086,
0.0022723462649093724
],
[
0,
0,
0.0014991384775048643
]
] | true
| null | null | null | null | null | 1.350983
| 0.759878
| null |
CO_7683066147477347870095823
|
7683066147477347870095823940809919569479402457941581381769137360472558128148832376489422001733853422136751468898767732442020435477327286518506820610894440
|
3339813185262815692663968850445136389122491329342298484445831478818468234976867828434837080795679331824675815959372828792881636724541126829705812898830232
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.51978427285,
4.3350522291499995,
4.31197517575
],
[
3.9901797713,
4.3681763564,
10.15692108665
],
[
4.31914339875,
10.1599618006,
4.1461001832
],
[
4.27130129105,
10.062103995,
10.18795255525
],
[
9.9498172502,
4.336312449,
4.40451462235
],
[
10.11398111855,
4.33054318565,
10.1947392438
],
[
10.213642541550001,
9.973530194350001,
4.3377923402
],
[
10.21465996675,
10.1200509848,
10.0328298972
],
[
2.9959703645,
0.1098125517,
0.14648610550000002
],
[
2.8994537103,
11.5203055396,
5.71798743225
],
[
2.77036788805,
5.882209108850001,
0.0868973614
],
[
2.88214592025,
5.69329174785,
5.6903204038
],
[
8.7982537869,
0.0422925157,
11.3818894658
],
[
8.74098893445,
11.4590519179,
5.81804195135
],
[
8.7827380526,
5.80858452165,
0.02648774015
],
[
8.5898666073,
5.87615080425,
5.781241219400001
],
[
4.4953313831,
1.33970619375,
1.5429715624
],
[
4.4388874078,
1.4113999854000001,
7.20724356875
],
[
4.30718865265,
7.100240498,
1.5050262271000001
],
[
4.2347317921,
7.3599151570000005,
7.2344250079000005
],
[
10.15467812655,
1.3980925262500001,
1.4631961774
],
[
10.00023760585,
1.40674064045,
7.450130711950001
],
[
10.211018047,
7.304292058850001,
1.5095468322499999
],
[
10.2157120769,
7.292834463699999,
7.1316188161000005
],
[
3.0532930252,
2.79732965585,
2.9955425834500002
],
[
2.8061049482000002,
2.9653204303500003,
8.501974944
],
[
2.8838454828,
8.66428894835,
2.784739019
],
[
2.8376220061,
8.695424471799999,
8.7599153555
],
[
8.67307580235,
2.94111033525,
2.84450118785
],
[
8.56083530415,
3.00826039845,
8.73502312305
],
[
8.74545173135,
8.753093982,
2.89518746145
],
[
8.6248752835,
8.70609587475,
8.65818439715
],
[
1.4735322925,
4.1477881841,
1.5268083757000002
],
[
1.308316314,
4.38060513015,
7.014510863250001
],
[
1.43814208185,
10.301349218450001,
1.499083539
],
[
1.4988869909500002,
10.000515085450001,
7.1035471299
],
[
7.22844763485,
4.4118100235,
1.33260734065
],
[
7.2111167215,
4.550202974,
7.318050422350001
],
[
7.25829981515,
10.0570631156,
1.27438287125
],
[
7.08917599895,
10.13067614115,
7.344919696950001
],
[
11.481909299949999,
0.06223636195,
3.04146545725
],
[
0.18398053645,
11.47832518845,
8.562026154100002
],
[
11.48218677955,
5.6372524303,
2.9826282203999996
],
[
11.53879261795,
5.7738648867,
8.56718265
],
[
5.9252531318,
11.4978528153,
2.88584564825
],
[
5.7774721215,
0.02979437205,
8.80640475015
],
[
5.9222008562,
5.824400858850001,
2.9454922006
],
[
5.5393368164500005,
5.77935667045,
8.7714307589
],
[
1.3653961800499999,
1.50603209065,
4.480139375
],
[
1.6175210816,
1.3361683288500001,
10.0270490722
],
[
1.5089340647999998,
7.11061129805,
4.1667261668
],
[
1.36985897695,
7.23089870465,
10.07356159015
],
[
7.36783488725,
1.44905627945,
4.431915732849999
],
[
7.13602380475,
1.5681759594000002,
10.1004193031
],
[
7.2230599059500005,
7.33832955645,
4.3566840763
],
[
7.168107383500001,
7.168223,
9.95965621435
],
[
0.0962160513,
2.6849851028,
11.4905689758
],
[
11.40324383335,
2.84736847705,
5.9265711599
],
[
0.0735552173,
8.7494636239,
0.041494761850000006
],
[
0.10656372805,
8.5807097805,
5.6656940893
],
[
5.582195853,
2.8335985519,
11.51476750925
],
[
5.93076803885,
2.97466224355,
5.8472582409000005
],
[
5.7809290548500005,
8.54518083005,
11.54078122175
],
[
5.5904046245000005,
8.76466719365,
5.7317111108
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_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_6380141962072615832372311
|
6380141962072615832372311551257219415022692915259033009665845556823925161799053022358979836822017500917552430859767880341374498604018724598359335275898436
| 2025-04-16T18:06:57
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -284.886207
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.05142561042293796,
0,
0
],
[
0,
0.026981294645539746,
0
],
[
0,
0,
0.026981294645539746
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1337385712822705893534086
|
13373857128227058935340864275872696850387057608982943359892651381991201799480603373317755287571616776452906497270781373770402940798353465897548406369054948
|
11817032834351609581056236485918083252940256282464738765869194881086927252757102768637032358128195601798140079421971925809148962000361168196382367730971781
|
[
[
10.795755,
0,
0
],
[
0,
11.508314,
0
],
[
0,
0,
11.508314
]
] |
[
[
4.048408125,
4.31561775,
4.31561775
],
[
4.048408125,
4.31561775,
10.06977475
],
[
4.048408125,
10.06977475,
4.31561775
],
[
4.048408125,
10.06977475,
10.06977475
],
[
9.446285625,
4.31561775,
4.31561775
],
[
9.446285625,
4.31561775,
10.06977475
],
[
9.446285625,
10.06977475,
4.31561775
],
[
9.446285625,
10.06977475,
10.06977475
],
[
2.69893875,
0,
0
],
[
2.69893875,
0,
5.754157
],
[
2.69893875,
5.754157,
0
],
[
2.69893875,
5.754157,
5.754157
],
[
8.09681625,
0,
0
],
[
8.09681625,
0,
5.754157
],
[
8.09681625,
5.754157,
0
],
[
8.09681625,
5.754157,
5.754157
],
[
4.048408125,
1.43853925,
1.43853925
],
[
4.048408125,
1.43853925,
7.19269625
],
[
4.048408125,
7.19269625,
1.43853925
],
[
4.048408125,
7.19269625,
7.19269625
],
[
9.446285625,
1.43853925,
1.43853925
],
[
9.446285625,
1.43853925,
7.19269625
],
[
9.446285625,
7.19269625,
1.43853925
],
[
9.446285625,
7.19269625,
7.19269625
],
[
2.69893875,
2.8770785,
2.8770785
],
[
2.69893875,
2.8770785,
8.6312355
],
[
2.69893875,
8.6312355,
2.8770785
],
[
2.69893875,
8.6312355,
8.6312355
],
[
8.09681625,
2.8770785,
2.8770785
],
[
8.09681625,
2.8770785,
8.6312355
],
[
8.09681625,
8.6312355,
2.8770785
],
[
8.09681625,
8.6312355,
8.6312355
],
[
1.349469375,
4.31561775,
1.43853925
],
[
1.349469375,
4.31561775,
7.19269625
],
[
1.349469375,
10.06977475,
1.43853925
],
[
1.349469375,
10.06977475,
7.19269625
],
[
6.747346875,
4.31561775,
1.43853925
],
[
6.747346875,
4.31561775,
7.19269625
],
[
6.747346875,
10.06977475,
1.43853925
],
[
6.747346875,
10.06977475,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
0,
5.754157,
2.8770785
],
[
0,
5.754157,
8.6312355
],
[
5.3978775,
0,
2.8770785
],
[
5.3978775,
0,
8.6312355
],
[
5.3978775,
5.754157,
2.8770785
],
[
5.3978775,
5.754157,
8.6312355
],
[
1.349469375,
1.43853925,
4.31561775
],
[
1.349469375,
1.43853925,
10.06977475
],
[
1.349469375,
7.19269625,
4.31561775
],
[
1.349469375,
7.19269625,
10.06977475
],
[
6.747346875,
1.43853925,
4.31561775
],
[
6.747346875,
1.43853925,
10.06977475
],
[
6.747346875,
7.19269625,
4.31561775
],
[
6.747346875,
7.19269625,
10.06977475
],
[
0,
2.8770785,
0
],
[
0,
2.8770785,
5.754157
],
[
0,
8.6312355,
0
],
[
0,
8.6312355,
5.754157
],
[
5.3978775,
2.8770785,
0
],
[
5.3978775,
2.8770785,
5.754157
],
[
5.3978775,
8.6312355,
0
],
[
5.3978775,
8.6312355,
5.754157
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Ge_2x2x2_cell_mode_0_strain_-0.06"
] | 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_6427770822521228131715087
|
6427770822521228131715087568836426804792549900123905205248698829748166280908746587385205938344634097750173968625687209511653347392291890964381536532573751
| 2025-04-16T21:21:56
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -251.972776
|
[
[
-1.657987,
-1.2033516,
2.01347255
],
[
1.2513378,
-0.01821512,
0.27976718
],
[
1.19807531,
0.5969882,
0.67588565
],
[
-1.53774708,
0.32987425,
-1.03086036
],
[
0.51710788,
1.01944947,
0.7302066
],
[
0.78103598,
0.15866031,
0.24573449
],
[
0.20617287,
-0.23772185,
-0.12642129
],
[
0.38377252,
0.68991065,
-1.29646584
],
[
-0.15828072,
-0.27814635,
-0.10623458
],
[
0.034563,
-0.55641627,
-0.20982416
],
[
0.29170851,
-0.80910276,
-0.31793759
],
[
-0.13077434,
-0.07863338,
-0.04080562
],
[
0.38223105,
-0.01671459,
0.16711736
],
[
1.08937218,
-0.05688729,
-1.17068115
],
[
-0.01894904,
-1.6907609,
0.53463781
],
[
-0.09033475,
-0.77960118,
-0.82752931
],
[
0.11940928,
-0.04960796,
0.05272671
],
[
-1.29373154,
-0.32741456,
-0.30098438
],
[
-0.2892667,
0.22951727,
0.18006166
],
[
0.01106794,
-1.30853135,
-0.55402727
],
[
0.35116306,
0.02766942,
-0.57735358
],
[
-0.12055376,
0.96204343,
1.08072
],
[
0.47499419,
-0.32636394,
2.06368856
],
[
1.41842211,
-0.20216692,
0.80158829
],
[
0.31658302,
0.61609883,
0.17241167
],
[
-0.33520279,
0.2409621,
0.0690959
],
[
0.12655619,
0.57013007,
0.20987994
],
[
0.03468803,
0.50272985,
-0.47420865
],
[
-1.68935346,
-0.54578027,
-0.86920669
],
[
-0.65742772,
2.26407496,
0.93659569
],
[
-1.767076,
-0.54434139,
0.48683031
],
[
-0.25489767,
0.04865123,
0.53202362
],
[
-0.09782229,
0.50405808,
0.00936062
],
[
2.39415128,
-1.95843763,
-1.4097219
],
[
0.02966726,
0.34771153,
-1.30018609
],
[
-1.08372458,
0.28423891,
-0.51684452
],
[
0.55089966,
-0.6266209,
0.32326461
],
[
0.0024214,
0.83776738,
0.138759
],
[
0.05945733,
-0.0327613,
-0.17461865
],
[
3.24778772,
-2.46208711,
-2.07199143
],
[
0.31602024,
-0.40214247,
0.03468323
],
[
-0.44183821,
0.6037176,
-0.49880098
],
[
-5.03383377,
0.982031,
1.70312383
],
[
-0.55234591,
-1.08061688,
0.25237193
],
[
-0.08643497,
1.00719477,
0.42647184
],
[
-1.44550393,
1.60007629,
-0.13551679
],
[
1.39160847,
-1.21960251,
0.21888818
],
[
-0.54795573,
-0.55652639,
0.40735885
],
[
0.00965141,
-0.41779377,
-0.65019126
],
[
0.45451949,
1.33707688,
0.94028984
],
[
-0.01050293,
-1.37980676,
1.08374393
],
[
0.45975852,
-0.18001887,
-0.0500423
],
[
-0.05492537,
-0.14531768,
-0.23109396
],
[
0.22283628,
0.10365364,
-0.59302461
],
[
-0.44677787,
1.16329448,
0.02632614
],
[
-0.32855059,
-0.14415536,
-0.40507712
],
[
0.80269953,
0.70898491,
0.63873467
],
[
0.31982006,
-0.40864903,
-0.39671996
],
[
0.19638741,
-0.34778411,
0.05146744
],
[
1.05025803,
0.01262518,
1.16092275
],
[
-0.206567,
0.51445354,
0.06317428
],
[
0.66273218,
-0.16294769,
-0.22717614
],
[
-0.37645942,
0.46765169,
0.21258069
],
[
-0.44411204,
1.82373024,
-2.36041961
]
] |
[
[
0.014902776909875131,
-0.005428558366840451,
-0.0032519191282409706
],
[
0,
0.013572258362590633,
-0.00018605042423547514
],
[
0,
0,
0.00668570169539201
]
] | true
| null | null | null | null | null | 5.404119
| 1.258068
| null |
CO_1069607113445714321576483
|
10696071134457143215764834486739560540349472580991188407120217838172430999067223264864050668018029267369958054088257892624976608235223687171810549220938693
|
11325945018017300285895749335126538056265352801900099856640526824126237308016348435277504864828694311020248370566018084179514261938765604369721641876193623
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
6.2689116164000005,
2.71175032255,
2.9906751288000004
],
[
9.541875991600001,
11.25479224735,
5.10464189975
],
[
5.73692541495,
6.4301735106,
4.75226593105
],
[
6.8617236585,
3.81933326925,
10.7204705926
],
[
3.13906890655,
7.890132426000001,
6.9971337033
],
[
2.3955970033,
6.2909018747,
10.58430904055
],
[
2.57777392235,
5.5086868823,
6.6570362069
],
[
11.5570022167,
5.77993475295,
10.321778654000001
],
[
2.4411730276,
0.63668850385,
1.8552054823
],
[
8.6284362717,
7.9275459254,
11.163894555050002
],
[
8.83343588785,
8.8436679481,
2.94457883025
],
[
6.48013140025,
0.7917186687,
11.24572791375
],
[
6.628062712,
9.53689292045,
9.260696663600001
],
[
8.9215934691,
3.32141925035,
9.537008536950001
],
[
10.4840579734,
1.9727643395,
0.6156578625
],
[
4.8240753392,
4.23957612345,
5.39213388865
],
[
6.39339590195,
2.6289111003,
8.180399210900001
],
[
7.3873162675,
0.0073069628,
6.2646106826
],
[
0.06894211895,
4.98486320575,
6.504873331250001
],
[
11.1525756997,
8.2919460101,
10.52541399545
],
[
5.83480634385,
6.63480315395,
0.33393513695
],
[
3.9518182166,
0.2573392057,
11.04055487285
],
[
11.48965560545,
9.38402478415,
4.3119867374
],
[
3.9014787925000003,
3.3390160816499996,
7.474502670150001
],
[
10.7492128545,
8.85965771005,
7.85048752815
],
[
7.51189304625,
5.7810331097,
8.7179696893
],
[
9.23485637585,
1.60370490985,
3.1851883284
],
[
2.0996534482499998,
0.56391947875,
4.86337338755
],
[
7.8954276617,
2.866595501,
5.50569241495
],
[
7.0855687641500005,
5.1312452564,
2.5267523608999998
],
[
1.5729393592,
3.03945373015,
7.7653937841500005
],
[
4.33128313125,
5.34438427415,
1.8093057317999999
],
[
8.62546492765,
5.20559822755,
4.647089601
],
[
7.69387341725,
3.2186939901,
1.2723364592000002
],
[
2.3527032818,
3.661112089,
1.6639064214
],
[
7.8507303228,
11.07327434235,
3.1834772042
],
[
9.89763952375,
6.47731035765,
8.08218299415
],
[
6.70616165775,
9.01044474935,
0.85333070155
],
[
5.26937228895,
11.0379997482,
2.3922441248000004
],
[
0.40907430029999997,
6.834657835850001,
4.5148821332499995
],
[
4.93660487865,
1.10049565525,
4.708135113
],
[
5.0658294407,
7.853932899850001,
2.849946725
],
[
10.06068191205,
7.47815615155,
5.27804352645
],
[
0.31890499195,
2.1701679516000003,
2.9603142359
],
[
9.31231943085,
5.9299702850000005,
1.44468597575
],
[
8.59616770655,
0.9457892166,
8.21197407705
],
[
10.145810341,
11.1140060353,
9.0881968456
],
[
2.5786410461,
3.48524783085,
10.500290530000001
],
[
4.1790508857,
10.38112460345,
9.147808713
],
[
11.0811709493,
10.520026266550001,
11.3132826347
],
[
1.0785632052,
10.456240643500001,
6.44137674945
],
[
3.0745548995500003,
9.72565998,
4.6698198049
],
[
1.6333027338500001,
9.77654280165,
9.0896767368
],
[
4.6142082684000005,
4.71008903185,
9.75032097945
],
[
0.1837146185,
4.63695003395,
2.6992984255000003
],
[
4.88466994685,
7.48523188135,
9.50415032765
],
[
2.9256408475500004,
2.6555028953,
3.83237481045
],
[
0.3742506105,
1.62162546735,
10.0762554546
],
[
7.418081818150001,
8.10250837485,
6.18278888555
],
[
9.87472433345,
3.1816967100999998,
6.7423611839
],
[
10.31811361095,
4.22824570645,
0.038014705200000005
],
[
2.86531215785,
7.104807349750001,
4.3822353228
],
[
11.4721165824,
1.0943564191000001,
6.651729409550001
],
[
11.31778011655,
10.45967445355,
2.3582297505
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_2422_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_1196364597749299838517111
|
11963645977492998385171114519551836511764021353772005754368288038265655991803556976967620465766779095856852651160399661233319398384077046212799413931937449
| 2025-04-16T16:29:44
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -282.090899
|
[
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
],
[
0,
-1.01179764,
0
]
] |
[
[
0.011006371589166558,
0.05847416534091022,
0
],
[
0,
0.014173270240743737,
0
],
[
0,
0,
0.025142320463948695
]
] | true
| null | null | null | null | null | 1.011798
| 1.011798
| null |
CO_1008803547234288059764595
|
10088035472342880597645950032431673363012916709965380411613790167118252614245840025087933193419903093875290338705580224723307698456613903457178278851308029
|
4743376368464314699796332423159176136242395186863129370124456729705076503415427926637010822915631835816526688687441421540363651708402061889914291676838131
|
[
[
11.508314,
0,
0
],
[
0,
11.508314,
0
],
[
-1.380998,
0,
11.425153
]
] |
[
[
3.7977435,
4.31561775,
4.284432375
],
[
3.1072445,
4.31561775,
9.997008875
],
[
3.7977435,
10.06977475,
4.284432375
],
[
3.1072445,
10.06977475,
9.997008875
],
[
9.5519005,
4.31561775,
4.284432375
],
[
8.861401500000001,
4.31561775,
9.997008875
],
[
9.5519005,
10.06977475,
4.284432375
],
[
8.861401500000001,
10.06977475,
9.997008875
],
[
2.8770785,
0,
0
],
[
2.1865795,
0,
5.7125765
],
[
2.8770785,
5.754157,
0
],
[
2.1865795,
5.754157,
5.7125765
],
[
8.6312355,
0,
0
],
[
7.940736500000001,
0,
5.7125765
],
[
8.6312355,
5.754157,
0
],
[
7.940736500000001,
5.754157,
5.7125765
],
[
4.142993000000001,
1.43853925,
1.428144125
],
[
3.4524940000000006,
1.43853925,
7.140720625
],
[
4.142993000000001,
7.19269625,
1.428144125
],
[
3.4524940000000006,
7.19269625,
7.140720625
],
[
9.89715,
1.43853925,
1.428144125
],
[
9.206651,
1.43853925,
7.140720625
],
[
9.89715,
7.19269625,
1.428144125
],
[
9.206651,
7.19269625,
7.140720625
],
[
2.531829,
2.8770785,
2.85628825
],
[
1.8413300000000001,
2.8770785,
8.56886475
],
[
2.531829,
8.6312355,
2.85628825
],
[
1.8413300000000001,
8.6312355,
8.56886475
],
[
8.285986000000001,
2.8770785,
2.85628825
],
[
7.595487,
2.8770785,
8.56886475
],
[
8.285986000000001,
8.6312355,
2.85628825
],
[
7.595487,
8.6312355,
8.56886475
],
[
1.2659145,
4.31561775,
1.428144125
],
[
0.5754155000000001,
4.31561775,
7.140720625
],
[
1.2659145,
10.06977475,
1.428144125
],
[
0.5754155000000001,
10.06977475,
7.140720625
],
[
7.0200715,
4.31561775,
1.428144125
],
[
6.3295725,
4.31561775,
7.140720625
],
[
7.0200715,
10.06977475,
1.428144125
],
[
6.3295725,
10.06977475,
7.140720625
],
[
-0.3452495,
0,
2.85628825
],
[
-1.0357485,
0,
8.56886475
],
[
-0.3452495,
5.754157,
2.85628825
],
[
-1.0357485,
5.754157,
8.56886475
],
[
5.4089075,
0,
2.85628825
],
[
4.718408500000001,
0,
8.56886475
],
[
5.4089075,
5.754157,
2.85628825
],
[
4.718408500000001,
5.754157,
8.56886475
],
[
0.9206650000000001,
1.43853925,
4.284432375
],
[
0.2301660000000001,
1.43853925,
9.997008875
],
[
0.9206650000000001,
7.19269625,
4.284432375
],
[
0.2301660000000001,
7.19269625,
9.997008875
],
[
6.674822,
1.43853925,
4.284432375
],
[
5.984323,
1.43853925,
9.997008875
],
[
6.674822,
7.19269625,
4.284432375
],
[
5.984323,
7.19269625,
9.997008875
],
[
0,
2.8770785,
0
],
[
-0.690499,
2.8770785,
5.7125765
],
[
0,
8.6312355,
0
],
[
-0.690499,
8.6312355,
5.7125765
],
[
5.754157,
2.8770785,
0
],
[
5.063658,
2.8770785,
5.7125765
],
[
5.754157,
8.6312355,
0
],
[
5.063658,
8.6312355,
5.7125765
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Ge_2x2x2_cell_mode_4_strain_-0.06"
] | 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_6681232945909686886204960
|
6681232945909686886204960086388049493987430716709312069384983425043394968805387668136665761257900955544944239357695084152877725387913696780722718980938797
| 2025-04-16T21:56:50
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -278.114188
|
[
[
-0.06450415,
-1.10953876,
-0.92317345
],
[
-0.2164465,
-0.12588251,
-0.16646486
],
[
0.11749941,
0.34034127,
0.47785193
],
[
-0.2468197,
0.05543773,
-0.60978317
],
[
-0.66395315,
0.04368561,
-0.07001552
],
[
-0.09050017,
-0.35789844,
0.30680423
],
[
0.98363839,
-0.61307467,
-0.47436636
],
[
-0.82723397,
0.39606224,
-0.51720825
],
[
0.21538708,
-0.00398537,
0.21496577
],
[
0.11771178,
0.06575757,
-0.25110211
],
[
-0.43958915,
0.0525063,
1.2403577
],
[
-0.14326913,
-0.21000368,
-0.36130062
],
[
-1.42600435,
0.75344033,
0.70679716
],
[
-0.39346314,
0.25896042,
0.05820634
],
[
-0.23781612,
-0.556174,
0.54420186
],
[
0.66498303,
-0.77421327,
-0.17771647
],
[
0.08804054,
-0.63797314,
0.49346127
],
[
-0.6386622,
0.53001476,
0.02906366
],
[
-0.27049313,
-0.12030737,
0.34645458
],
[
0.60806936,
0.07725918,
0.38860007
],
[
-0.29222651,
-0.04147842,
0.16879998
],
[
0.0695104,
-0.07292726,
0.38816191
],
[
-0.54004542,
0.09421617,
-0.02028272
],
[
0.12937943,
1.5170001,
0.77212523
],
[
0.14138231,
1.37779367,
0.0228236
],
[
0.06487785,
-0.99047957,
-0.58289753
],
[
0.87651024,
-0.88323086,
0.17750127
],
[
-0.50839917,
-0.22661969,
0.8823599
],
[
-0.28759024,
0.48289622,
-0.68289922
],
[
0.62167742,
-0.63079163,
0.34556618
],
[
0.15563453,
-0.34348435,
0.02561264
],
[
0.3278919,
0.123483,
-0.09392421
],
[
-0.32800726,
0.50603243,
-0.29602257
],
[
-0.69123592,
-0.51697175,
-0.40967156
],
[
-0.42354194,
0.54782525,
0.08760092
],
[
0.54691818,
-0.01673991,
-0.89653506
],
[
0.66854894,
0.22563138,
0.49139318
],
[
-0.39261647,
0.18393,
-0.06659934
],
[
0.61260244,
-0.07854392,
0.25136472
],
[
0.13229578,
-0.34468406,
-0.23990956
],
[
0.62383871,
0.2734552,
-0.3514766
],
[
0.34733235,
0.96921361,
-0.06473353
],
[
0.58382854,
-0.19831757,
0.17170448
],
[
0.14369655,
0.27482826,
-0.23759434
],
[
-0.0454084,
0.87320884,
-0.14663164
],
[
0.10076403,
-0.14315063,
0.44200188
],
[
-0.29628639,
0.43071642,
-0.20871199
],
[
-0.35500148,
-0.91595123,
0.71913592
],
[
-1.1007064,
-0.27889082,
-0.18326895
],
[
-0.3288763,
0.50085781,
-0.22493905
],
[
-0.01058786,
0.08264481,
-0.46493929
],
[
0.535922,
0.43442883,
0.37885344
],
[
0.49519745,
-0.26006583,
-0.7161151
],
[
-0.29501729,
0.36134924,
-0.39248805
],
[
-0.12664505,
-0.06200016,
-0.53595478
],
[
-0.25746802,
0.08365109,
0.0027118
],
[
1.0581663,
-0.33094479,
0.2829471
],
[
0.74827136,
-0.25719101,
0.667682
],
[
0.07794088,
0.06202648,
-0.37845498
],
[
0.27355476,
-0.04326339,
0.24159553
],
[
0.06543656,
-0.15255853,
-0.69640578
],
[
-0.06039277,
-0.37409698,
0.45828327
],
[
-0.19770075,
-0.30722069,
-0.34340288
]
] |
[
[
-0.0018831260866192764,
0.0000757192424512003,
-0.0009788806362789739
],
[
0,
-0.003175893739767146,
-0.0003927529161459101
],
[
0,
0,
-0.0026322630322081404
]
] | true
| null | null | null | null | null | 1.760887
| 0.762213
| null |
CO_2822893164310235294206079
|
2822893164310235294206079613285581984484026550366344421340761674537113583585298311127927935560722018854104870666965348667682618289143499839801268367216468
|
3369393371953927107925402435079899275315740641824062132187460563283941733907526322453496455045093607377946734776913494901917467712964843756225454428505813
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.436575077800001,
4.4784744974,
4.36101969505
],
[
4.1003160492,
4.5256691527,
10.1461571905
],
[
4.28549899725,
10.08193222475,
4.34700697525
],
[
4.2956616876,
9.999231742300001,
10.1960341486
],
[
10.07416279595,
4.31249545,
4.265300794700001
],
[
10.17713085085,
4.3215829069,
9.9792300878
],
[
10.055560101100001,
10.1156344345,
4.25835224305
],
[
10.18684263685,
10.0252454548,
10.21197766395
],
[
2.92173300985,
11.4922801,
0.06249071825
],
[
2.7649917208,
0.0790585627,
5.695037557
],
[
2.9898311283500005,
5.80247997045,
5.7321967001
],
[
8.6215455283,
11.5515682412,
11.54725574575
],
[
8.858721216400001,
11.55761498415,
5.6909216096
],
[
8.7501110763,
5.6068452908,
0.05356512445
],
[
8.7835473681,
5.86791890945,
5.7538516705500005
],
[
4.2668731791,
1.51602135625,
1.4084633263
],
[
4.4364132147,
1.3896409601,
7.0317724067
],
[
4.2579938319,
7.16060387265,
1.2662319080000002
],
[
4.35984040675,
7.2691793278,
7.3288374418
],
[
10.0761167148,
1.5038931854,
1.2266448184
],
[
10.1805415376,
1.4056422837,
7.2835620204
],
[
10.06193057025,
7.235650542800001,
1.4247883761
],
[
10.2555303995,
7.273665248,
7.2771915512500005
],
[
2.8997080666000006,
2.9075699885999997,
2.7583553337000004
],
[
3.0411070461,
2.6237661660500002,
8.6314885473
],
[
2.8379688556,
8.715576427750001,
2.9402894581
],
[
2.6638504066,
8.6456168836,
8.80982699855
],
[
8.6852964664,
2.909836072,
2.68451107515
],
[
8.6292918338,
2.6982810003,
8.83803742455
],
[
8.5223696946,
8.720490129,
2.8457035994499997
],
[
8.67955032635,
8.718617141700001,
8.6671215526
],
[
1.4737635255000001,
4.3680260549500005,
1.25227699645
],
[
1.5954614534,
4.2443048383,
7.31072033625
],
[
1.4437494821,
10.309523305,
1.6510267433
],
[
1.4549527209500002,
10.03996343525,
7.1590892965
],
[
7.0560749949999995,
4.40906991245,
1.5988027702499998
],
[
7.30047671435,
4.24975037545,
7.1977167691499995
],
[
7.178697854899999,
10.13772874765,
1.41777045455
],
[
7.26088962475,
10.2350894023,
7.192120930550001
],
[
11.4377553586,
0.25721202755,
2.947989517
],
[
0.0022892067,
11.43679574165,
8.72940416115
],
[
11.51229331615,
5.60835986695,
2.7727380263000003
],
[
0.12855398635,
5.834667604050001,
8.722929637150001
],
[
5.6541555626,
11.50986536965,
2.8574849208
],
[
5.70783630355,
11.4342174937,
8.712535713800001
],
[
5.73308694715,
6.0202667715,
2.89127962375
],
[
5.867167402200001,
5.69114128095,
8.73252580665
],
[
1.35131409035,
1.79104988645,
4.2765387185
],
[
1.6407831214,
1.3109754935,
10.08632565175
],
[
1.44887129305,
7.0488952103499996,
4.2681680839
],
[
1.63473637845,
6.9596739573,
10.57986936695
],
[
7.227927360600001,
1.3553722295000001,
4.1838374088000005
],
[
6.96391708285,
1.4507327187,
10.308309331750001
],
[
7.24696939815,
7.30829238975,
4.480833074
],
[
7.37428628795,
7.147839811050001,
10.1801253182
],
[
0.13981503345,
2.85344990495,
11.3695416236
],
[
11.40000657135,
3.07034645895,
5.86909819775
],
[
0.0392633634,
8.699459487650001,
0.10344208255000001
],
[
0.0273086173,
8.6124118248,
5.69460977595
],
[
5.57071513455,
3.10741310885,
0.01758526965
],
[
5.87011562295,
2.9122293335500005,
5.73616234605
],
[
5.850564872800001,
8.62053966475,
11.4817127519
],
[
5.77031546015,
8.7685172231,
5.90540177875
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_16_of_40_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_6715390451443007721108434
|
6715390451443007721108434312318134538042457079773217345362528698534171052164541225545176876346595720600530092199470610998165718498673225860716188521399411
| 2025-04-16T15:42:56
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -246.444306
|
[
[
0.67885208,
-0.17216891,
-0.4780276
],
[
1.13360916,
1.07420693,
0.37437318
],
[
0.22339035,
0.77612888,
1.37514054
],
[
1.52306943,
4.12473003,
0.63164967
],
[
-0.3863228,
0.1151542,
0.04144381
],
[
-0.02464593,
-0.10694611,
-0.60769641
],
[
-1.24047647,
-0.0463783,
-0.44466009
],
[
-0.79071693,
0.02782709,
-0.60057337
],
[
-2.53582304,
-1.65132802,
-0.05631879
],
[
-0.21560397,
1.50621823,
-0.31916791
],
[
-0.07515609,
0.75147052,
0.34252137
],
[
-0.31262476,
-1.22035052,
0.96743088
],
[
-0.71809918,
-0.12418997,
0.36392446
],
[
-0.37184145,
-2.4806875,
-1.38554622
],
[
0.57084637,
-4.29508631,
-1.64838338
],
[
-0.74547161,
0.2730546,
-1.24511191
],
[
0.77516027,
-3.63668714,
-1.6588996
],
[
0.59728114,
0.80403437,
-0.64761355
],
[
-0.29028589,
-0.02129155,
0.0756154
],
[
-0.40458279,
0.46805704,
0.81987599
],
[
1.98985488,
-0.07930908,
-2.07378285
],
[
2.57182015,
-0.10524391,
0.95504045
],
[
-0.3835266,
-0.46969453,
-0.05413935
],
[
-0.40346562,
-0.16071254,
-0.05225468
],
[
0.58335562,
0.23210672,
-0.03718045
],
[
-0.84605232,
-0.26160508,
-1.76979883
],
[
-0.46704367,
-0.03092646,
0.35978207
],
[
0.00649056,
0.12534855,
0.0068438
],
[
0.65623226,
-1.15837205,
0.46442841
],
[
0.67529741,
-0.41477571,
-0.55005749
],
[
-0.01037673,
0.22911261,
-0.21148823
],
[
1.88300193,
1.60815849,
0.25927783
],
[
0.99753536,
-0.17693253,
-0.78461115
],
[
0.04723643,
-0.06967221,
0.1767565
],
[
-0.83335528,
-0.62981012,
1.04353842
],
[
-0.1553601,
0.53394938,
-0.13555313
],
[
0.86938797,
-0.15324172,
-0.19095053
],
[
0.55941852,
0.35538321,
0.24637501
],
[
-0.67977926,
-0.0061917,
-0.48928679
],
[
-0.00437429,
1.1994609,
-0.22436842
],
[
0.08372389,
0.11541282,
-0.42536845
],
[
-0.09945593,
-0.25820068,
0.83250363
],
[
-0.62229023,
-0.30553967,
0.72580038
],
[
-0.89796799,
0.10159958,
-1.16864102
],
[
-0.52434487,
0.2802378,
0.40683648
],
[
0.85569892,
1.24296185,
0.44910114
],
[
0.97135938,
-1.25329865,
0.52350276
],
[
-0.86523363,
-1.17623746,
-2.14651913
],
[
0.20702044,
0.13396726,
-0.65180103
],
[
0.28403024,
0.62842839,
0.25585826
],
[
-1.31120493,
-1.073727,
-0.34333625
],
[
-2.53216374,
0.2942324,
-0.75122175
],
[
0.19130626,
0.48181276,
1.00815378
],
[
-0.28291687,
-0.83348916,
0.67896854
],
[
-0.08469509,
0.05150343,
-0.10012786
],
[
-0.63139795,
-0.06959476,
2.91792062
],
[
-0.71186538,
-0.06853797,
0.25998048
],
[
0.5167994,
0.84532421,
0.5867527
],
[
0.12900783,
-0.67346079,
-2.4714951
],
[
-0.58076846,
-0.42489254,
0.01981499
],
[
-0.38086812,
1.29868122,
2.16168207
],
[
1.86851294,
2.06056659,
2.06954073
],
[
-0.02914125,
1.86945061,
2.32354695
]
] |
[
[
0.005770274481588541,
0.006753097685695553,
0.000137989412109639
],
[
0,
0.020340284190221034,
0.005263663038466428
],
[
0,
0,
0.014281802788118678
]
] | true
| null | null | null | null | null | 4.635817
| 1.481382
| null |
CO_8644375892369428317824335
|
8644375892369428317824335302790014885300232642446251505633565492651713866758209757041340292763060928085672926573989380658140849562632155901370532122756671
|
5068861226841155959289402363165847000886542147932078326866949746951341826256579106750636537931660671965786688729110105561152894986957930978620212347839513
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
10.38228076845,
2.14134475815,
3.8262586976
],
[
8.7843335603,
7.610467674150001,
9.728191981350001
],
[
8.514785252200001,
7.3702512721,
2.2469488692499997
],
[
1.13351572765,
10.87561637395,
9.86364827275
],
[
0.2917929227,
3.33152413245,
1.79611388915
],
[
7.0186846189,
10.11657092815,
9.9872769962
],
[
11.4420331691,
11.02957130535,
2.6161932853
],
[
9.4524350672,
11.524837706400001,
0.5021455828
],
[
5.05460307855,
6.834877507200001,
0.39932782935
],
[
2.12793324415,
6.0020456111,
0.3760311046
],
[
9.29819109455,
9.5011096137,
3.0780233945499997
],
[
11.2102220866,
9.847288538,
11.558447422950001
],
[
8.620504979800002,
0.7388819282000001,
2.72310386285
],
[
7.58558700335,
5.9644702486000005,
0.66228599695
],
[
1.06111667535,
8.854362474350001,
9.2202540119
],
[
11.32756127245,
6.89147178395,
8.805572311350002
],
[
6.451608809700001,
4.6232032321,
4.80447834245
],
[
5.7716219266,
8.8601086144,
2.89400817315
],
[
8.9311896386,
3.0130816065,
0.3945528679
],
[
2.0531871769,
7.8613670408,
4.64906664315
],
[
2.2052228744,
0.047680244600000005,
2.7978268068000003
],
[
1.931258016,
5.71401022465,
6.6774540808
],
[
0.64152127355,
8.15758807545,
1.9016601919999998
],
[
5.2828647345,
2.28218877845,
4.41885106835
],
[
2.7332203066000003,
2.3711787985,
3.54546090405
],
[
10.501631681400001,
0.9281808236500001,
8.15777306185
],
[
8.15929919965,
2.45505856925,
5.4084242535
],
[
8.00807281765,
1.0732679695,
9.541922238200002
],
[
10.8976644405,
4.846215898950001,
9.952915772399999
],
[
3.5899385716000003,
1.4048560915000001,
6.3326509928500005
],
[
9.4524813138,
11.1331290044,
6.10268977435
],
[
6.7175730063,
8.41173626575,
0.31564460665
],
[
2.71877980575,
6.0641779181999995,
3.0848678913499996
],
[
11.01255255655,
8.31912744925,
4.5510585361
],
[
4.9348359462,
4.700677848750001,
6.7828500821999995
],
[
4.04716714415,
10.18381348455,
4.6570788666
],
[
4.94474428025,
7.80079555645,
9.3175799816
],
[
10.2660977476,
6.3035271965,
0.39462223780000005
],
[
8.7423878941,
3.70494230415,
9.4276237663
],
[
1.7212290821,
3.7925218029,
9.61102622025
],
[
2.0992025439,
9.38330796185,
6.8339525752
],
[
6.2008597445,
10.835058105749999,
6.8837370401
],
[
1.98676549765,
1.90405345355,
11.19166563835
],
[
5.74106448565,
5.230756377950001,
2.5847224740000003
],
[
5.2315772551,
10.67518360955,
0.38604349350000006
],
[
5.57057639475,
3.1176220458,
11.2387331155
],
[
2.8945053241000003,
3.8637068819500002,
1.1352730984500001
],
[
4.98285147865,
7.4208219292,
4.72077199645
],
[
6.59725091475,
11.53497727345,
4.4584959662
],
[
10.58863309765,
2.61888714975,
6.2819531576
],
[
7.18104486985,
6.2736750162,
8.601173901000001
],
[
11.3980064059,
5.99542078565,
5.84979024225
],
[
4.316322356150001,
1.21336048255,
10.645736087000001
],
[
3.3171876864499996,
9.34464580425,
10.62186127975
],
[
6.4498514389,
2.24674075955,
7.535605990400001
],
[
1.3668298246500001,
11.4961648144,
4.9753826527500005
],
[
1.327508653,
4.30991720205,
4.16128062965
],
[
7.952334103,
8.407724373199999,
6.850370118200001
],
[
4.0205522258499995,
11.134215799500002,
9.0621368865
],
[
2.00207312225,
1.7675681752999999,
8.1609756389
],
[
4.56159119925,
8.44154219945,
6.759009959899999
],
[
6.777924819300001,
6.4426369693000005,
5.978991681000001
],
[
11.05785110125,
0.9701380515,
10.38172580925
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_24_of_40_of_Vacancy_AIMD_NVT_simulation_at_2422_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_1243254050128354846191545
|
12432540501283548461915459388802744150598360367262482031583353098741287801491758222841021124497162319880511653206508654026373166137444537990938117424618310
| 2025-04-16T21:57:13
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -284.886207
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.02698130763412024,
0,
0
],
[
0,
0.02698130763412024,
0
],
[
0,
0,
0.051425749758387686
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1249782995485656172644255
|
12497829954856561726442558957453705872339847159496869597008529802633979994309500536326400821992889124951774541780273740632716169809239655047963985331315738
|
2708945943895933742390706077759021136374401493354099168613529077305656469735577690549197090695675104312978300459430938896155934980605561670287854477693191
|
[
[
11.508314,
0,
0
],
[
0,
11.508314,
0
],
[
0,
0,
10.795755
]
] |
[
[
4.31561775,
4.31561775,
4.048408125
],
[
4.31561775,
4.31561775,
9.446285625
],
[
4.31561775,
10.06977475,
4.048408125
],
[
4.31561775,
10.06977475,
9.446285625
],
[
10.06977475,
4.31561775,
4.048408125
],
[
10.06977475,
4.31561775,
9.446285625
],
[
10.06977475,
10.06977475,
4.048408125
],
[
10.06977475,
10.06977475,
9.446285625
],
[
2.8770785,
0,
0
],
[
2.8770785,
0,
5.3978775
],
[
2.8770785,
5.754157,
0
],
[
2.8770785,
5.754157,
5.3978775
],
[
8.6312355,
0,
0
],
[
8.6312355,
0,
5.3978775
],
[
8.6312355,
5.754157,
0
],
[
8.6312355,
5.754157,
5.3978775
],
[
4.31561775,
1.43853925,
1.349469375
],
[
4.31561775,
1.43853925,
6.747346875
],
[
4.31561775,
7.19269625,
1.349469375
],
[
4.31561775,
7.19269625,
6.747346875
],
[
10.06977475,
1.43853925,
1.349469375
],
[
10.06977475,
1.43853925,
6.747346875
],
[
10.06977475,
7.19269625,
1.349469375
],
[
10.06977475,
7.19269625,
6.747346875
],
[
2.8770785,
2.8770785,
2.69893875
],
[
2.8770785,
2.8770785,
8.09681625
],
[
2.8770785,
8.6312355,
2.69893875
],
[
2.8770785,
8.6312355,
8.09681625
],
[
8.6312355,
2.8770785,
2.69893875
],
[
8.6312355,
2.8770785,
8.09681625
],
[
8.6312355,
8.6312355,
2.69893875
],
[
8.6312355,
8.6312355,
8.09681625
],
[
1.43853925,
4.31561775,
1.349469375
],
[
1.43853925,
4.31561775,
6.747346875
],
[
1.43853925,
10.06977475,
1.349469375
],
[
1.43853925,
10.06977475,
6.747346875
],
[
7.19269625,
4.31561775,
1.349469375
],
[
7.19269625,
4.31561775,
6.747346875
],
[
7.19269625,
10.06977475,
1.349469375
],
[
7.19269625,
10.06977475,
6.747346875
],
[
0,
0,
2.69893875
],
[
0,
0,
8.09681625
],
[
0,
5.754157,
2.69893875
],
[
0,
5.754157,
8.09681625
],
[
5.754157,
0,
2.69893875
],
[
5.754157,
0,
8.09681625
],
[
5.754157,
5.754157,
2.69893875
],
[
5.754157,
5.754157,
8.09681625
],
[
1.43853925,
1.43853925,
4.048408125
],
[
1.43853925,
1.43853925,
9.446285625
],
[
1.43853925,
7.19269625,
4.048408125
],
[
1.43853925,
7.19269625,
9.446285625
],
[
7.19269625,
1.43853925,
4.048408125
],
[
7.19269625,
1.43853925,
9.446285625
],
[
7.19269625,
7.19269625,
4.048408125
],
[
7.19269625,
7.19269625,
9.446285625
],
[
0,
2.8770785,
0
],
[
0,
2.8770785,
5.3978775
],
[
0,
8.6312355,
0
],
[
0,
8.6312355,
5.3978775
],
[
5.754157,
2.8770785,
0
],
[
5.754157,
2.8770785,
5.3978775
],
[
5.754157,
8.6312355,
0
],
[
5.754157,
8.6312355,
5.3978775
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Ge_2x2x2_cell_mode_2_strain_-0.06"
] | 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_1270908824928819942225485
|
12709088249288199422254859686309540944645678074186494546426338924931155037901980781524528154979241336045936359164366768532952084801225076143369043040760597
| 2025-04-16T20:32:44
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -249.108217
|
[
[
-0.57488227,
-0.96132762,
-0.37073621
],
[
-0.86581128,
0.65212938,
1.60921428
],
[
0.34057246,
0.0163516,
0.61596578
],
[
1.04002605,
0.28896752,
-0.76018411
],
[
0.7683424,
0.07039593,
0.2325683
],
[
-1.35652874,
1.66195439,
0.02451473
],
[
0.0157882,
0.22056263,
-0.27158345
],
[
-0.62783738,
0.15174484,
-0.13987299
],
[
2.90615703,
1.4173616,
0.03639163
],
[
0.32124273,
0.58744117,
-1.82351011
],
[
-2.85490282,
0.23391281,
-1.26767926
],
[
0.01114832,
0.1202984,
-0.04031982
],
[
0.21068923,
0.3445406,
0.04863599
],
[
-0.12304854,
0.24150138,
1.63536905
],
[
1.27160843,
-0.1476598,
0.24262815
],
[
0.53649089,
0.21082403,
-0.11241129
],
[
0.27461599,
0.05039536,
-0.98729294
],
[
0.10177213,
-0.23330371,
0.04414356
],
[
-1.02380562,
-0.19166676,
0.52329323
],
[
-2.19496005,
-2.51342692,
-0.4100378
],
[
1.83204261,
0.63718275,
-1.65498752
],
[
0.69566643,
-0.06024944,
-0.06830017
],
[
-0.1120654,
-0.97808418,
0.71071022
],
[
-1.86354769,
-0.37739171,
1.71811224
],
[
0.15844396,
0.19484731,
-0.13416326
],
[
-1.48433441,
-1.76545653,
2.69508289
],
[
-0.6027917,
-0.09439396,
0.26877256
],
[
0.17320391,
0.84238531,
-1.32708998
],
[
-0.08744912,
0.18180735,
-0.51097214
],
[
0.12114255,
1.07853171,
0.58805701
],
[
-0.4137412,
0.67858437,
0.85266278
],
[
0.30190387,
0.31564761,
0.0771261
],
[
-0.08560824,
1.01709825,
-0.78280523
],
[
-0.42286244,
0.2236159,
-0.670015
],
[
-0.54378809,
0.11114196,
0.7170318
],
[
0.50967939,
-0.60908297,
-0.5071279
],
[
-0.3962761,
-0.22574393,
-0.11885702
],
[
0.67805862,
-0.71970264,
-2.39384082
],
[
1.69596723,
-1.19200192,
1.05519526
],
[
-0.50913602,
0.74491034,
-0.10305066
],
[
-0.05995971,
0.08030719,
-0.18366068
],
[
0.62355623,
-0.17610238,
0.39403761
],
[
-0.60044644,
-0.1413965,
0.169077
],
[
0.20982855,
-0.03554049,
0.15977015
],
[
0.0300126,
0.05297255,
0.34803115
],
[
-0.25297888,
-0.10075508,
-0.36055889
],
[
0.31024467,
-0.33259266,
0.3629738
],
[
0.10842307,
-0.07857329,
0.06225874
],
[
0.7716319,
-0.25838726,
-0.09347648
],
[
0.07543865,
0.18463417,
0.7962063
],
[
-0.58751789,
-0.07989803,
-0.55022069
],
[
0.08289058,
-0.00085257,
0.47692654
],
[
0.93008082,
-0.41903394,
-0.77358059
],
[
0.64801751,
-0.09743017,
1.3398871
],
[
-0.85678994,
-0.96961127,
0.05467373
],
[
-0.09757573,
-1.28581748,
-0.26306417
],
[
1.05443664,
2.1942388,
-2.57407111
],
[
1.16243172,
-0.9485797,
-0.39393218
],
[
-1.45337384,
-0.16989195,
1.62147397
],
[
0.37989149,
0.36140601,
0.03776999
],
[
-0.65988264,
0.37908081,
0.17135941
],
[
0.106165,
-0.34883944,
0.26962439
],
[
0.2542903,
-0.03397971,
-0.31214296
]
] |
[
[
0.003756347953070818,
-0.0024387695396834493,
-0.003497445261186026
],
[
0,
0.004256306066053414,
0.0009601993251105117
],
[
0,
0,
0.0003514416280265323
]
] | true
| null | null | null | null | null | 3.547331
| 1.194132
| null |
CO_1110405676307739877428653
|
11104056763077398774286536205131981763164253569463745544500541413603882313743253407037529119125366111887543346606010326279733581567855893533571602472528922
|
11306601747740001796909574194853744133480704039310675944043466306920574672098394473493890301791704644425578658805807653588360593193860551403697328401664549
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.4050117733,
10.835578380000001,
2.19055114055
],
[
7.9521259933,
4.6834625519,
9.584966261149999
],
[
11.390780374650001,
11.26776441865,
2.84907960125
],
[
0.05666364665,
6.9745884858,
10.2244526843
],
[
6.422034108999999,
0.27559505105,
3.1864369866000004
],
[
2.6118461049,
9.7870985881,
4.13792609665
],
[
10.3821767136,
4.48852157125,
3.68156464785
],
[
8.17895400465,
3.2301631469000003,
5.794999582899999
],
[
4.2886553277,
8.2184139161,
3.7657681448
],
[
9.0282150054,
7.02204905905,
6.1156850689499995
],
[
7.9776541165,
8.8209608675,
11.541047139700002
],
[
4.86022861875,
2.0449784054,
8.46663097995
],
[
9.1330560476,
2.1104751526500003,
11.28133779575
],
[
9.7611773688,
0.32549513245,
6.9029293791
],
[
6.9493147189,
6.985664546500001,
1.8381520485499998
],
[
1.840152214,
8.8009129664,
9.930532418
],
[
8.54120362245,
0.0026360562000000004,
9.734758998550001
],
[
6.9674780710499995,
2.9686964321500002,
3.2522343367500004
],
[
7.398045478699999,
7.3373699395,
8.291090448
],
[
2.80174620615,
6.5643580205,
3.3948472895
],
[
5.927704201600001,
10.10382998985,
10.00507037555
],
[
3.9229834615,
0.218746418,
5.46235935075
],
[
10.238453842450001,
4.952317161,
10.7080533805
],
[
4.3108074491,
9.1520865235,
11.355424848950001
],
[
0.6230110719,
7.4788845355,
1.67106308275
],
[
3.0190242946000003,
2.7603670608,
3.75331624775
],
[
4.242801823800001,
4.65077776735,
9.160272171699999
],
[
9.09581597295,
0.8282534827,
4.57541893265
],
[
5.9979296637,
4.69117417245,
7.27337620675
],
[
9.0772364014,
9.08108643085,
7.5125751836
],
[
7.6833523157500005,
11.3673680334,
0.67336205765
],
[
10.18080745555,
10.4510841476,
0.55439267915
],
[
0.7874177349,
6.8577117659499995,
6.0611950125
],
[
0.37667855699999997,
4.7263562734,
7.117814205999999
],
[
11.5150565505,
10.77429007335,
8.933814133150001
],
[
1.48209947515,
9.690281331,
7.23862188685
],
[
1.58853602505,
5.215263766950001,
0.58667280595
],
[
5.1558600092499995,
6.683385207250001,
10.60627617555
],
[
9.9689633426,
7.761925289150001,
0.24844829685000003
],
[
3.8131477865,
11.5504583228,
9.8185231528
],
[
0.23285163100000003,
2.7120393638,
0.713122572
],
[
5.790837388900001,
7.6872717151,
5.7268089712
],
[
1.4381536435,
0.3633364129,
5.49322895625
],
[
8.410880703650001,
4.6648482954,
1.2510861465
],
[
0.49434146905000004,
1.76510554385,
9.0467830153
],
[
5.751481532300001,
1.5904090123499999,
11.43945492115
],
[
5.05818719005,
2.7919534886,
5.28322314565
],
[
1.2903726332,
10.4149193064,
0.38717653519999995
],
[
10.5839043828,
2.7539156601,
6.4188546552500005
],
[
8.2475723974,
9.36934148865,
2.4977441810500003
],
[
2.60989218605,
1.02536805355,
1.8903528983000002
],
[
4.6817051811,
8.361847746,
8.00733287205
],
[
10.70397211805,
9.9140223818,
5.61192085515
],
[
1.05767130365,
4.35186286825,
9.36790784405
],
[
7.946137058600001,
10.2545823442,
5.0840043545
],
[
7.4061155104,
2.5203009601999997,
8.566662375750001
],
[
3.50346899125,
4.0255815436,
1.9928469255499999
],
[
9.10728512975,
5.164646863250001,
7.5588680302
],
[
4.59241455815,
7.0153317404,
1.28004807975
],
[
8.03799436785,
5.64316043345,
4.0116381937000005
],
[
5.5384003228,
5.2357856957,
4.3093969278
],
[
2.91440292375,
2.6273387159,
10.59612504685
],
[
0.16858041865,
2.19862117225,
3.9573678086
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_32_of_40_of_Vacancy_AIMD_NVT_simulation_at_2422_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_7238593634370627267834677
|
7238593634370627267834677142744035685122212950207420900793723875757645675276877456887855233549047327488400653235967599451029506000788026055402190181020170
| 2025-04-16T17:32:46
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -282.090899
|
[
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
],
[
-1.01179882,
0,
0
]
] |
[
[
0.014173192746166428,
0,
0.05847414935640534
],
[
0,
0.011006348027469607,
0
],
[
0,
0,
0.02514229303875759
]
] | true
| null | null | null | null | null | 1.011799
| 1.011799
| null |
CO_1269833642305461720728933
|
12698336423054617207289331871303701090310884049195747906532372074972593868509412436203366306867194105309063498281012293590845794955191941059456456515586395
|
10700747785628710502153989850152216911380084474246558603460612822240153172579490242886264600835236100950023622393763315733396929164390225419432939677423975
|
[
[
11.508314,
0,
0
],
[
0,
11.508314,
0
],
[
0,
-1.380998,
11.425153
]
] |
[
[
4.31561775,
3.7977435,
4.284432375
],
[
4.31561775,
3.1072445,
9.997008875
],
[
4.31561775,
9.5519005,
4.284432375
],
[
4.31561775,
8.861401500000001,
9.997008875
],
[
10.06977475,
3.7977435,
4.284432375
],
[
10.06977475,
3.1072445,
9.997008875
],
[
10.06977475,
9.5519005,
4.284432375
],
[
10.06977475,
8.861401500000001,
9.997008875
],
[
2.8770785,
0,
0
],
[
2.8770785,
-0.690499,
5.7125765
],
[
2.8770785,
5.754157,
0
],
[
2.8770785,
5.063658,
5.7125765
],
[
8.6312355,
0,
0
],
[
8.6312355,
-0.690499,
5.7125765
],
[
8.6312355,
5.754157,
0
],
[
8.6312355,
5.063658,
5.7125765
],
[
4.31561775,
1.2659145,
1.428144125
],
[
4.31561775,
0.5754155000000001,
7.140720625
],
[
4.31561775,
7.0200715,
1.428144125
],
[
4.31561775,
6.3295725,
7.140720625
],
[
10.06977475,
1.2659145,
1.428144125
],
[
10.06977475,
0.5754155000000001,
7.140720625
],
[
10.06977475,
7.0200715,
1.428144125
],
[
10.06977475,
6.3295725,
7.140720625
],
[
2.8770785,
2.531829,
2.85628825
],
[
2.8770785,
1.8413300000000001,
8.56886475
],
[
2.8770785,
8.285986000000001,
2.85628825
],
[
2.8770785,
7.595487,
8.56886475
],
[
8.6312355,
2.531829,
2.85628825
],
[
8.6312355,
1.8413300000000001,
8.56886475
],
[
8.6312355,
8.285986000000001,
2.85628825
],
[
8.6312355,
7.595487,
8.56886475
],
[
1.43853925,
4.142993000000001,
1.428144125
],
[
1.43853925,
3.4524940000000006,
7.140720625
],
[
1.43853925,
9.89715,
1.428144125
],
[
1.43853925,
9.206651,
7.140720625
],
[
7.19269625,
4.142993000000001,
1.428144125
],
[
7.19269625,
3.4524940000000006,
7.140720625
],
[
7.19269625,
9.89715,
1.428144125
],
[
7.19269625,
9.206651,
7.140720625
],
[
0,
-0.3452495,
2.85628825
],
[
0,
-1.0357485,
8.56886475
],
[
0,
5.4089075,
2.85628825
],
[
0,
4.718408500000001,
8.56886475
],
[
5.754157,
-0.3452495,
2.85628825
],
[
5.754157,
-1.0357485,
8.56886475
],
[
5.754157,
5.4089075,
2.85628825
],
[
5.754157,
4.718408500000001,
8.56886475
],
[
1.43853925,
0.9206650000000001,
4.284432375
],
[
1.43853925,
0.2301660000000001,
9.997008875
],
[
1.43853925,
6.674822,
4.284432375
],
[
1.43853925,
5.984323,
9.997008875
],
[
7.19269625,
0.9206650000000001,
4.284432375
],
[
7.19269625,
0.2301660000000001,
9.997008875
],
[
7.19269625,
6.674822,
4.284432375
],
[
7.19269625,
5.984323,
9.997008875
],
[
0,
2.8770785,
0
],
[
0,
2.1865795,
5.7125765
],
[
0,
8.6312355,
0
],
[
0,
7.940736500000001,
5.7125765
],
[
5.754157,
2.8770785,
0
],
[
5.754157,
2.1865795,
5.7125765
],
[
5.754157,
8.6312355,
0
],
[
5.754157,
7.940736500000001,
5.7125765
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Ge_2x2x2_cell_mode_5_strain_-0.06"
] | 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_1284514363299112986272447
|
12845143632991129862724476904666923630689280279836719379123976422205979400508597939534808131183405701572998347764678140953695285498472472210633693202894999
| 2025-04-16T20:58:52
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -253.638489
|
[
[
0.55259473,
-0.07995779,
0.58381117
],
[
-0.73211646,
-1.33970542,
-0.40105675
],
[
-0.91065097,
0.17820084,
-0.23839434
],
[
0.66946178,
0.54803006,
0.1342573
],
[
0.29407418,
0.08106175,
-0.53589306
],
[
-0.42649564,
-0.40468471,
-0.0253705
],
[
-0.52120917,
0.64670199,
1.03975197
],
[
0.47169673,
0.20931225,
-0.65225184
],
[
-1.37715581,
1.30535354,
-0.18538471
],
[
-0.06708676,
0.05791401,
-0.20923555
],
[
0.88391575,
0.2591037,
0.964755
],
[
0.72230974,
-0.2119938,
-0.66390508
],
[
-0.10390879,
-0.28383266,
-0.54979584
],
[
-0.6668236,
0.31745925,
-0.5917582
],
[
-2.54948964,
0.72068747,
-0.94688557
],
[
0.1548214,
-0.01884233,
0.0475161
],
[
-0.72503869,
-0.54996071,
-0.09986326
],
[
0.92326078,
0.83770725,
0.37243132
],
[
0.59030234,
0.7113591,
0.19299117
],
[
-0.36393359,
0.4188745,
-0.10450978
],
[
0.30950043,
-0.07358411,
0.15967945
],
[
0.56892095,
-0.74578606,
-0.21265681
],
[
0.18136538,
-0.49507443,
-1.41901055
],
[
-3.2947576,
0.08776879,
-1.29807305
],
[
0.1442924,
-0.26835082,
-1.32749419
],
[
-0.05770093,
0.13141983,
0.14481648
],
[
0.46025952,
-1.08287802,
1.26571967
],
[
0.43219525,
0.39941734,
-0.4353141
],
[
1.49544325,
-1.37870066,
-0.36024178
],
[
0.23657587,
0.22117325,
0.0247791
],
[
-0.45034212,
-0.38668662,
0.80267357
],
[
1.77800664,
-0.50933474,
-1.17732303
],
[
-0.19892609,
-0.3593473,
-0.25589251
],
[
0.40880989,
-0.12987329,
-0.09141896
],
[
-0.20065573,
-0.02853094,
-0.4398808
],
[
-2.44047103,
0.85351331,
1.65781067
],
[
0.15606605,
-0.39781607,
-1.02862904
],
[
-0.37063857,
0.36182619,
0.40132021
],
[
1.79708265,
-0.68478184,
-0.00883989
],
[
0.4868458,
-0.071925,
0.06697731
],
[
0.00509299,
-0.04181998,
-0.05254951
],
[
0.68003304,
0.59726026,
-0.47022254
],
[
0.33301939,
-0.4475049,
0.03861305
],
[
0.94293806,
-0.67396407,
1.35519559
],
[
-0.50325005,
0.62123157,
0.21885074
],
[
0.90451745,
-0.25949867,
0.16037275
],
[
-0.9029076,
-0.03106474,
0.42202203
],
[
2.89861575,
0.01872319,
1.95325906
],
[
-0.3761361,
0.00287166,
0.16825827
],
[
0.28908537,
-0.8387798,
-0.94970057
],
[
-1.47676393,
1.79738927,
0.71839422
],
[
-1.19927308,
1.1338326,
-0.58194643
],
[
0.68551317,
1.28957466,
0.51904445
],
[
1.56104854,
-0.86049698,
2.4038146
],
[
-0.11659784,
-0.01947877,
0.08473327
],
[
-0.35816747,
-0.20456087,
-0.01334439
],
[
-0.21306427,
-0.37462386,
-0.77693109
],
[
0.33036511,
-0.09271398,
0.31953964
],
[
0.14477524,
-0.15987871,
0.12474762
],
[
-0.23617183,
0.49810312,
0.49441537
],
[
0.02225821,
0.38582752,
-0.31939068
],
[
-0.31384913,
-0.03226077,
0.14800907
],
[
-0.18959627,
-0.18169787,
-0.08540659
],
[
-1.17188509,
-0.97170699,
-0.47998921
]
] |
[
[
0.019156924312548302,
-0.0023741386752358733,
0.001687942955159117
],
[
0,
-0.0018258133604142528,
-0.009784004083253191
],
[
0,
0,
0.00198928159269268
]
] | true
| null | null | null | null | null | 3.542333
| 1.105544
| null |
CO_9298716921927939655892908
|
9298716921927939655892908826813505602240083125622545524080928686913703024179937918150068917995565400364317966162210619503764934478834427296266959091389776
|
5841093159793280296264814679316017570430355301050868074084811561633636867003517792150395631400053086060328873233287739325672084654646205093550167650703230
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
9.770553866950001,
9.92524874395,
5.93560080855
],
[
6.7575069454,
9.54067358,
2.59002927135
],
[
9.3690755707,
1.53669358645,
9.9601764886
],
[
7.9367258755000005,
5.98263360075,
4.90108748985
],
[
3.2738430606000004,
3.1789797223500003,
0.80634415595
],
[
2.0468513927,
10.208728840300001,
10.2085207306
],
[
5.7582566592,
10.71828544075,
8.8035952692
],
[
0.9072657988,
5.93643324735,
9.8719148525
],
[
6.97182525145,
6.839028139550001,
2.2293404763
],
[
2.9660488143,
4.75450889115,
7.12823125265
],
[
8.615279114,
10.2423963651,
3.8281201232499997
],
[
10.04100398375,
7.7230665835,
8.59538151435
],
[
3.816269432,
8.5259306828,
9.94346990435
],
[
3.5796255798,
10.7615375734,
4.7617349224000005
],
[
1.9203669417,
3.2557375167000004,
4.777250656700001
],
[
1.30189959825,
6.0174226056,
1.4796830903000002
],
[
11.561037232550001,
0.1679907745,
9.2117677608
],
[
0.08576431970000001,
9.05276038835,
0.34325382685
],
[
9.226115768449999,
1.6751096602500002,
2.76421709025
],
[
0.7540739363000001,
3.09453343075,
1.12267089995
],
[
6.01699482455,
1.3386540836,
6.48429359425
],
[
5.005269518,
10.13039866155,
6.57408136815
],
[
4.10208498165,
2.6657465172,
3.3479532371
],
[
6.767877745450001,
3.3199277975,
11.4769262288
],
[
7.53355957835,
8.695366663549999,
6.7627674961499995
],
[
4.6160118858,
6.36839961465,
0.19475599424999998
],
[
5.5034841398,
5.0664075232,
4.650257493100001
],
[
2.3011845693999997,
1.3592800672,
9.13403878785
],
[
4.54831842505,
10.54153093555,
2.06656400595
],
[
2.0815594660000003,
8.89607690755,
3.6977278345499998
],
[
10.7873431762,
6.795648828750001,
11.49922865165
],
[
9.28840993865,
4.52385397365,
8.06104829795
],
[
11.556158216250001,
10.4317993154,
3.4040734862
],
[
10.4746005437,
4.194994401050001,
10.67499862315
],
[
10.7900023557,
7.52169732545,
3.5379227082500004
],
[
7.4757397667,
5.19239482325,
9.20868080025
],
[
5.4495837275,
4.66784276275,
2.1091686862000003
],
[
6.42583789185,
0.8195822452000001,
1.0087308392
],
[
8.973933058650001,
5.67340570985,
2.39787464835
],
[
10.4229430915,
11.23886029365,
11.4893434409
],
[
4.33121376135,
0.9962442572,
10.92870747075
],
[
11.4368766732,
2.69299732625,
8.766563304249999
],
[
3.24929767765,
4.83867770315,
10.07550394735
],
[
8.498113352899999,
7.732836177749999,
10.7325178319
],
[
1.5366589015,
0.6803106093,
0.11656455530000001
],
[
1.40139915815,
6.8129797421,
5.0832644089
],
[
10.70609946165,
6.5585193872500005,
6.11069043615
],
[
8.7934210172,
3.3814820221,
0.77854994935
],
[
5.3628482292,
7.38184760705,
6.11936167365
],
[
0.7765035373,
10.54758924015,
7.2705667258
],
[
2.76567385815,
0.3705971291,
2.3604727106000003
],
[
3.74048281625,
6.44188546205,
3.83831749855
],
[
7.95509733735,
9.450955176,
8.9939462748
],
[
3.81732154215,
2.45330119845,
5.75618712385
],
[
1.6272675525500002,
8.02176181125,
8.0392545877
],
[
3.2086700395500003,
8.3929485845,
1.1957520896
],
[
8.58021262955,
11.2032619733,
1.53606925735
],
[
9.081387033750001,
1.8610094306,
7.091060547900001
],
[
11.4095680559,
3.98119636925,
6.3437501768499995
],
[
0.4184623601,
1.4883080812,
3.1593827256
],
[
5.42887681235,
2.63095751235,
9.1974775614
],
[
6.798735789299999,
2.118325513,
3.55156545525
],
[
7.593911391350001,
3.61212537795,
5.88389710975
],
[
6.2360765304,
7.743183854500001,
10.000584455350001
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_1816_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_7461927939890441562361242
|
7461927939890441562361242085719905250475778623419937024747316281756303114276234730448518039455228915089617642317174676222957502761941944794949370124062338
| 2025-04-16T21:43:25
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -257.586926
|
[
[
-0.48752095,
0.16565348,
0.19760296
],
[
-1.04236742,
0.02909758,
-0.74695321
],
[
-0.06402836,
-0.64332356,
-0.23605037
],
[
1.03201786,
0.6560059,
-0.97118169
],
[
-0.15721343,
-0.10009102,
0.40635431
],
[
0.27677981,
0.37060112,
0.21013991
],
[
0.34009422,
0.86633644,
0.33931151
],
[
-1.08143142,
0.48486543,
0.6340787
],
[
0.66075439,
-0.34450385,
-0.15518703
],
[
-0.06001302,
-0.25682203,
0.77270849
],
[
-0.1444903,
-0.1605062,
0.32829996
],
[
-0.24064724,
1.07112872,
-0.29262673
],
[
0.00250314,
0.22687741,
-0.58925085
],
[
-0.60707265,
1.36995577,
0.3947678
],
[
-0.64194014,
0.26140856,
0.250142
],
[
0.70085847,
-0.05452418,
0.70251975
],
[
0.28087604,
-0.13778406,
-0.37496956
],
[
-0.57312045,
0.30814841,
0.24631752
],
[
0.04921442,
0.65240877,
-0.1884083
],
[
-0.51531603,
0.13636193,
-0.41276176
],
[
0.62835854,
0.75184188,
0.1642978
],
[
-0.09508963,
-0.54998661,
-0.09498395
],
[
0.363452,
0.09839421,
-0.07839746
],
[
0.16312602,
-0.12496059,
0.19253558
],
[
0.86738236,
-0.43869795,
-0.50121749
],
[
0.31065745,
0.18767525,
0.12800779
],
[
-0.15923212,
0.33245655,
-0.47565157
],
[
-0.23909279,
-0.7936614,
-1.03442135
],
[
1.98548092,
0.36017235,
0.50723759
],
[
0.64931974,
0.39579239,
-0.03755456
],
[
0.73820486,
-0.84226968,
-0.15955144
],
[
-0.32858029,
0.10736641,
-1.59027588
],
[
0.32187553,
0.7621355,
0.33804594
],
[
-0.65333575,
0.19257715,
-0.37660787
],
[
-0.19569975,
0.00691525,
0.76249724
],
[
0.23810931,
-0.4424445,
0.66483653
],
[
0.08958069,
-0.08593421,
0.56462739
],
[
-0.20019945,
-0.20821873,
1.4183859
],
[
0.14944298,
-1.04760678,
0.21858003
],
[
-0.04914768,
0.21755687,
-0.42395388
],
[
0.78751196,
-1.45486762,
1.12273863
],
[
-0.01467917,
0.02613511,
0.01170223
],
[
0.22587853,
-0.29574956,
0.11629715
],
[
-0.6462705,
0.29082445,
-0.33443045
],
[
0.0165083,
0.16769525,
-0.0586759
],
[
-0.22452922,
-0.80220551,
-0.01970411
],
[
-0.11335842,
-0.94820831,
-0.0251291
],
[
-0.38362539,
-0.25809772,
0.80653199
],
[
-0.68456501,
2.16475636,
-0.93924493
],
[
0.08112145,
-0.89252679,
0.1879745
],
[
-0.30922716,
-0.03237784,
-1.33074004
],
[
-2.04639645,
-1.51785582,
-0.85548318
],
[
-0.26981223,
-0.22147665,
0.44189855
],
[
0.07004712,
0.46610449,
0.35261011
],
[
0.30242785,
-1.27690398,
-0.53571458
],
[
0.2464109,
0.62651904,
-0.59384475
],
[
-0.14596561,
0.33800597,
-0.16936855
],
[
0.30676591,
-0.58482289,
0.39212963
],
[
-0.4299222,
0.06289376,
0.02397289
],
[
0.22618123,
-0.70979187,
0.62236799
],
[
-0.27177948,
0.4510274,
0.1555172
],
[
0.35579316,
-0.27189033,
-0.5339535
],
[
0.5002455,
0.4522696,
0.61545
],
[
0.10868905,
0.44014552,
-0.15419156
]
] |
[
[
-0.00533656631796983,
-0.002071293118946503,
0.0005537015947449282
],
[
0,
-0.0013379736429617987,
0.0007490853220668841
],
[
0,
0,
-0.004446850720142527
]
] | true
| null | null | null | null | null | 2.687653
| 0.894598
| null |
CO_1199368911141219649359570
|
11993689111412196493595708295062192081190698264519493372780054412938019437676922468530496317385269981900406938743349826465916459424256872406340792365477889
|
7526220271239230421274604142759825534316500276780950418646345437129279844180541978110171992531670631505317911246031223030862650525498458122664427889284974
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
5.1190592773,
2.8276905487499997,
0.199322846
],
[
7.19750865945,
7.80768629985,
2.1710697603
],
[
11.38920799025,
4.8057848088999995,
11.127602535700001
],
[
7.4916717204,
2.1489176389,
11.20244109615
],
[
2.35250673375,
11.0980509583,
4.1001541861
],
[
6.752466066,
3.3279862675500005,
5.93925428995
],
[
5.8651556751000005,
5.3008777852,
9.6226456785
],
[
1.00543576895,
7.47082606545,
10.47449648885
],
[
9.09593158945,
8.5275955604,
0.67259898875
],
[
8.1804917041,
7.2128047224,
4.2790591582
],
[
11.24491859825,
0.0483508203,
3.00738171305
],
[
9.2593092656,
3.8245591350500003,
1.0571510294000002
],
[
1.98819914225,
3.5722954937,
0.7284533199000001
],
[
9.385285004,
8.02708017025,
6.3375878174
],
[
3.7391301032,
5.8076017814,
0.55145602005
],
[
2.3011845693999997,
1.8887111440000002,
10.02211224765
],
[
9.446099283,
9.619419978149999,
3.6168772161000002
],
[
9.26003764955,
0.5034982958499999,
9.5052024378
],
[
4.7171763232999995,
7.3295658257500005,
4.6624203489000005
],
[
5.9903452213,
2.07787129965,
3.78938859575
],
[
2.5549165403000003,
9.34235659755,
9.953933197600001
],
[
9.68714812385,
10.5207777738,
7.3442838062
],
[
0.1703031045,
9.41200397715,
5.2253802107
],
[
10.03415948695,
2.58880373645,
4.1459614434
],
[
2.7380993229,
7.5888820736,
2.4394387800999997
],
[
6.632132412800001,
0.64092006775,
7.691491717350001
],
[
7.607484768450001,
9.79071738455,
9.391990760999999
],
[
1.5246463471499998,
3.0227240226000003,
5.00477236705
],
[
11.06869592895,
6.234735379,
6.064686630800001
],
[
7.5506245737499995,
11.42206619955,
3.92715721715
],
[
1.89635339465,
5.81579899125,
8.9801185414
],
[
4.136064671,
0.2824279862,
11.45168714685
],
[
1.7838469785000002,
1.29438452575,
2.12009444545
],
[
3.3550058436,
2.7368275414000003,
7.852996406200001
],
[
1.854026194,
7.033980681849999,
4.6737507659
],
[
10.243853133,
7.10228691005,
8.62086339095
],
[
7.977446006800001,
7.3058991282,
10.018354711399999
],
[
4.2471258809000005,
0.0584094558,
2.2728354036000002
],
[
9.2056632096,
1.48295503725,
1.7661576540000001
],
[
0.23526801584999998,
4.96814505985,
3.6569036484
],
[
4.594819381350001,
10.949946221800001,
6.3921125588
],
[
7.3788993863,
6.17610625185,
7.32995892185
],
[
6.10990424395,
8.79024156345,
7.2829839379
],
[
8.85621233835,
0.9877001978500001,
6.02598978825
],
[
8.79246140025,
4.6952554349,
9.84771631905
],
[
5.946225964900001,
9.67725135145,
4.7338713459
],
[
2.6505082625000003,
9.76042586155,
7.34589087555
],
[
0.5284598982,
10.8847616391,
8.3617090062
],
[
3.9446268703,
1.39763006025,
5.51568168055
],
[
4.07651061185,
4.91503083975,
4.82189018735
],
[
1.24964094025,
11.0758988369,
0.44409453815
],
[
9.247620437450001,
4.9641794139,
5.3649408878500005
],
[
0.8429136549,
8.94181479495,
1.6191859592000002
],
[
10.1521692485,
10.87674941565,
0.07426047795
],
[
5.7483945717500005,
3.2542691871500002,
8.3778259463
],
[
1.3306996684,
0.9868908823500001,
6.74371389695
],
[
5.2843908723,
7.49702476435,
10.84962578475
],
[
4.9944478136,
4.5320743068,
2.327128912
],
[
11.4070938628,
1.9481958332499998,
9.9355732974
],
[
6.64338189825,
0.5136494245500001,
1.2973096232
],
[
11.09496399775,
6.718151088800001,
1.2816320258
],
[
7.504898248000001,
5.09425953805,
2.79765338205
],
[
1.65367436115,
4.787517401900001,
6.6743555586
],
[
3.6558862232,
7.11387168335,
7.29647638345
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_1089_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_1297526544450960329301175
|
12975265444509603293011756831187469073690597501599487021103670159343001014767820703876629036104766019627284308288276610040191347841647489222452221556890088
| 2025-04-16T21:29:37
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -254.211459
|
[
[
0.12041114,
0.16125909,
0.25909562
],
[
-0.15604024,
-0.10293914,
0.04390354
],
[
0.4727768,
-1.24330759,
-0.1729698
],
[
0.96718924,
-0.40267712,
1.73940678
],
[
-0.42258386,
-0.45735007,
-0.66785585
],
[
0.09776612,
0.32208109,
-0.20147642
],
[
-0.40163113,
-0.40116994,
0.10359251
],
[
0.18320444,
0.173219,
-0.18137927
],
[
-0.45001081,
-0.18357242,
-0.19156127
],
[
0.73296861,
1.39265027,
-1.6310435
],
[
-1.24257975,
-2.08760246,
-0.05001672
],
[
-0.44450823,
-0.39293312,
0.40154913
],
[
-0.28666004,
0.51831164,
0.86661893
],
[
-0.86064227,
-0.38810792,
0.93286721
],
[
0.21784285,
-0.34943978,
0.15549644
],
[
0.47747535,
-0.61344349,
-1.2886051
],
[
0.36312042,
0.38274058,
-0.23890948
],
[
-0.79702462,
0.75388251,
0.40473829
],
[
0.4731458,
1.8864645,
-0.08174212
],
[
-0.03646571,
1.37521405,
0.60730854
],
[
-0.04073157,
0.7254839,
0.35783879
],
[
-0.07835093,
-0.4358155,
-0.27706366
],
[
-1.21553994,
-0.18181149,
1.48207338
],
[
-0.47630313,
-0.69896175,
-0.13366871
],
[
0.32733652,
-0.18584813,
0.61555349
],
[
-0.57998042,
-1.02969405,
-0.54989305
],
[
-0.46196789,
1.00400302,
-0.1117645
],
[
-0.21680809,
0.07456094,
-0.02176242
],
[
1.29414321,
0.48319941,
-1.39802166
],
[
0.79704544,
-1.20533894,
-0.01504276
],
[
-0.12271941,
0.9863832,
-0.80556549
],
[
0.27284137,
-0.18274709,
0.42357772
],
[
-0.04388534,
1.26861105,
0.82097912
],
[
-0.11484263,
-0.44738458,
0.0707672
],
[
-0.36172115,
-0.6379388,
-0.43148399
],
[
0.90844353,
0.42790359,
0.87477867
],
[
-1.01440242,
0.52361628,
-0.85488057
],
[
-0.01072777,
0.67530954,
0.08771456
],
[
-1.13652425,
-1.83397313,
-0.60293863
],
[
-0.45510687,
-0.07027876,
0.73439858
],
[
-0.41320757,
0.21426405,
-1.0991532
],
[
0.07881123,
0.76400956,
0.01778242
],
[
0.96194335,
0.98579677,
-1.09493945
],
[
1.29978206,
-0.51863036,
1.3764143
],
[
0.43705096,
-0.28486591,
0.66360003
],
[
1.29158954,
0.27613283,
-0.24969976
],
[
1.10083839,
-1.63166313,
-0.02422524
],
[
-1.32624626,
1.69799644,
-0.30899566
],
[
0.25066232,
0.05310764,
0.4108622
],
[
-0.06049104,
-0.7088986,
0.49507679
],
[
0.63345618,
-0.1446418,
-0.77716752
],
[
0.85647853,
0.10806417,
-0.29264101
],
[
0.98194106,
-0.03229897,
-0.18091283
],
[
0.42984307,
-0.53385591,
-0.62007478
],
[
-0.25682245,
0.45562266,
-0.48877296
],
[
0.39674134,
-0.22345033,
-0.12837223
],
[
-0.12066088,
-0.25290193,
-0.36854695
],
[
-1.07320078,
1.84327595,
0.64666402
],
[
-0.76308311,
0.40920659,
0.73396003
],
[
0.13251214,
-1.59059418,
0.51014364
],
[
0.00990122,
1.19307971,
0.94119509
],
[
0.76901787,
-0.36831408,
0.36852052
],
[
-0.74898577,
-0.83316786,
-2.00905497
],
[
-1.14582376,
-0.47983171,
0.40372399
]
] |
[
[
0.0019908993793750908,
-0.0013265946103612001,
-0.0018159995672307342
],
[
0,
0.008662703543302135,
0.0017269197628276864
],
[
0,
0,
0.007902584500127041
]
] | true
| null | null | null | null | null | 2.429936
| 1.149784
| null |
CO_1305787007083772287461308
|
13057870070837722874613081884280112359588243069777750820957732087164780930786487158583615185223084592182421457618370523997979374444797447613207463213968778
|
11565629860724271361252418000651620129423398633830376671960212134814748698563920362643362651895495879580531332846388867471785438538454634099955400277989078
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
9.04568465855,
9.8936970011,
1.28825685125
],
[
7.11729393175,
2.78794159605,
10.70323217245
],
[
10.02125668555,
5.810434385650001,
9.6141131808
],
[
5.79558922705,
4.3879699012,
5.1876661084
],
[
2.8565368655000003,
5.76987611745,
0.9186193390999999
],
[
7.96272802635,
0.7619589816000001,
3.1743203774000004
],
[
5.17845147335,
9.91754868505,
11.325098641
],
[
1.03875644425,
8.3706808466,
10.490624990599999
],
[
0.5177769336,
9.56292975625,
3.87237811945
],
[
1.29059230455,
5.209598558450001,
10.201849658550001
],
[
0.55760681785,
3.632207964,
0.1712742831
],
[
10.69735885425,
2.5204165767,
3.0472809672000003
],
[
10.0227018918,
7.66339690785,
11.26975302245
],
[
3.1020600649,
5.17387305995,
5.71403334795
],
[
11.4874704536,
4.57204293085,
4.99258638795
],
[
2.70851306055,
9.430837905,
5.1103649165
],
[
5.32123785085,
6.54180124135,
9.4865881813
],
[
5.8888339343,
9.2247399321,
2.67523863185
],
[
2.17510477615,
1.43280059955,
1.01651182965
],
[
2.8023242886500004,
2.4636026286,
6.7657619635
],
[
0.44121568730000005,
7.85811821715,
6.16341156015
],
[
8.6254071194,
3.12808533905,
4.7388197321000005
],
[
2.44576300265,
7.43096149625,
7.95190632195
],
[
9.90594078845,
5.224420593750001,
2.9451222278
],
[
0.41700559220000005,
7.1185194666500005,
1.3206410329
],
[
1.01972596835,
1.0209283799500002,
6.009699423400001
],
[
3.06983774635,
8.22776729095,
1.8848264296000001
],
[
4.8770739428,
0.8080784034499999,
0.77834183965
],
[
4.0743023367,
7.42837168665,
6.2274284162
],
[
3.217607195,
11.150228684750001,
2.7577772512
],
[
1.0474392434,
2.3873882318,
8.715183331650001
],
[
10.5908876194,
0.33058225845,
1.6317303494500002
],
[
3.2854972038,
1.5464747423499998,
4.11709200335
],
[
9.35858915415,
4.6650564051000005,
0.3152861955
],
[
6.17629123825,
10.6786636662,
7.3312769499499995
],
[
1.03547293565,
4.16738518085,
2.47052805695
],
[
10.128410057750001,
7.45632775635,
7.789869797200001
],
[
9.8724004418,
1.52032229005,
11.078268975150001
],
[
1.73312601995,
10.6707786209,
0.7400727781499999
],
[
9.88739590185,
4.16583591975,
6.89075496165
],
[
6.2823462537,
7.64959229775,
4.9069723697
],
[
9.679875846,
7.701700654300001,
2.78433436125
],
[
10.31302648495,
1.6317303494500002,
7.011527957549999
],
[
4.3303697609,
9.21143247295,
8.6355120015
],
[
9.57326587135,
0.30720460215,
8.80069329505
],
[
0.057380468950000006,
9.84237483675,
8.22994088115
],
[
4.8062357132499995,
2.7648414193499997,
9.17783431805
],
[
3.60398597635,
4.743132227549999,
8.9262412524
],
[
8.02541529265,
9.1482018091,
6.04673138835
],
[
0.68503932415,
0.5416170559,
10.2333551548
],
[
1.1268215323,
6.678251834650001,
4.12733562525
],
[
7.08915287565,
4.94321814245,
3.12198078785
],
[
4.96365913965,
1.37508484275,
6.54212496755
],
[
7.33405174595,
7.8938090307,
1.24402197835
],
[
7.51180055305,
10.901560716550001,
11.111046252900001
],
[
5.6552192344000005,
3.00643365775,
1.97000110515
],
[
6.5221348747,
5.57818396045,
0.35923202715
],
[
2.76324591165,
10.4175322393,
7.2461716443
],
[
7.2139146408,
0.81162783,
8.80695970935
],
[
7.37345384915,
4.3805010753,
7.7293908060500005
],
[
6.90231661165,
6.557675386800001,
6.981571722399999
],
[
4.8565635757,
6.5403560351,
2.4333804755
],
[
3.8788179585,
4.2128340269999995,
3.6258028099
],
[
9.504138766,
9.4597189067,
9.475465874
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_1816_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_7699046901390910980904963
|
7699046901390910980904963455447367472301542885817150649374794482562889834484001463653529710700071384944148352852301251806791462060822721323287857201832162
| 2025-04-16T18:36:58
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -281.243277
|
[
[
-0.9243654,
-0.29868302,
0.08844279
],
[
0.4141904,
-0.17373056,
-1.07633986
],
[
0.59052172,
0.21929187,
-0.49876502
],
[
1.20063313,
0.20470254,
0.75005771
],
[
0.15768772,
1.40895669,
0.26989995
],
[
-1.22321588,
0.64701347,
-0.24454495
],
[
-0.0183005,
0.27249647,
0.7954198
],
[
-0.57105483,
1.34961909,
0.25484282
],
[
0.17994508,
0.00509679,
0.08005747
],
[
0.75134709,
-0.34861418,
-0.87998588
],
[
-0.36259644,
0.09413171,
0.66360958
],
[
-0.5255269,
-0.85335208,
0.28529118
],
[
0.01897157,
-1.59620194,
-0.47791449
],
[
0.45584291,
0.68246443,
-1.59752885
],
[
-0.04225893,
0.74013765,
-0.84153639
],
[
0.49568725,
-0.49712091,
-0.22732489
],
[
0.30530016,
-0.44510102,
-0.63563127
],
[
1.02790779,
-0.82278123,
-0.28380874
],
[
0.8864041,
0.79240368,
-0.43584181
],
[
0.92203197,
0.50830109,
0.66899387
],
[
-0.60596485,
1.84323099,
-0.6092956
],
[
-1.80884679,
0.06416842,
-0.27795477
],
[
0.70522677,
0.3010704,
0.97990729
],
[
-0.90931861,
1.64262848,
-1.26063045
],
[
-0.05076882,
0.71187917,
-0.15831776
],
[
0.06388792,
-0.39758315,
2.61315223
],
[
-0.29166683,
0.61452812,
-0.63930259
],
[
-0.48985631,
-1.30527189,
-0.12004845
],
[
-0.60357537,
0.30259001,
-0.48547973
],
[
0.24437213,
-0.7320176,
-0.27879967
],
[
0.73439461,
-0.9563909,
0.3283181
],
[
1.10624986,
0.40687814,
-0.70604987
],
[
-0.8014843,
-0.6129388,
1.05751514
],
[
0.08923508,
2.11045215,
-1.32039733
],
[
-0.00261903,
-1.05367308,
0.01594453
],
[
-1.0369585,
-0.59422704,
0.04221886
],
[
1.07882422,
0.08855318,
1.02554958
],
[
0.53899099,
-0.31532841,
0.07300043
],
[
-0.94526043,
1.28975246,
0.25932766
],
[
-0.13593403,
-0.28939662,
0.65511024
],
[
1.50182853,
-0.19872433,
1.1198272
],
[
-0.72300741,
-1.53696256,
0.34202418
],
[
0.37426802,
0.19286348,
0.0560079
],
[
0.98990448,
-1.57925615,
0.72663766
],
[
0.17215137,
-0.42756497,
-0.13243378
],
[
-0.77677781,
-0.0702187,
0.08358631
],
[
-0.7243981,
-1.14706687,
-0.94598196
],
[
-0.68348244,
0.55874403,
-0.0775226
],
[
-0.91902774,
-0.2008282,
0.20056029
],
[
0.76204523,
0.94918534,
-0.21244956
],
[
-0.51329649,
-0.79529642,
-0.43779664
],
[
0.27465907,
1.21992818,
-0.82010749
],
[
0.33346306,
0.6123466,
1.3645671
],
[
0.73953092,
0.0177579,
0.10802494
],
[
0.67899429,
0.71327944,
-0.35160586
],
[
-0.04155525,
-1.27792106,
0.36891319
],
[
0.76982242,
-1.85733379,
0.98201252
],
[
-0.18767198,
0.61531523,
-1.20022139
],
[
0.17157708,
0.08152176,
0.56964708
],
[
-0.75614227,
-0.30387417,
0.70725971
],
[
-1.09266639,
-0.28857988,
0.53036278
],
[
0.86995924,
-0.79932824,
-0.82708307
],
[
-0.30661023,
0.4364221,
-0.2621474
],
[
-1.53164734,
0.07765672,
0.25675803
]
] |
[
[
0.0045069649539602125,
0.000142515429969255,
0.004985199063766042
],
[
0,
0.002818950177755584,
-0.00024074626042627125
],
[
0,
0,
0.005055775677188062
]
] | true
| null | null | null | null | null | 2.643997
| 1.252508
| null |
CO_4616579518101319986983053
|
4616579518101319986983053268263854701466587099532130374500839333872226467350508856320203306516225538088936427986918353867438847161508134090696781661855979
|
2531515104565096694409231247967039816900218353300589330840397288889766913344053933688115841346061187397289827227167211086942843269813037348104394643087583
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.4666584911000005,
4.537253926,
4.3505332785
],
[
4.357504953449999,
4.1831205865,
10.14489697065
],
[
4.342324507000001,
10.0055906498,
4.55169442685
],
[
4.1491293355000005,
10.238823815249999,
10.10373749665
],
[
10.19482017535,
3.8086156197,
4.3347863112
],
[
10.138006227250001,
4.48856781785,
10.02669066105
],
[
9.980975896950001,
10.12579712485,
4.2749432108
],
[
10.3256402451,
9.8794068017,
9.9123112576
],
[
2.83488189505,
0.1501164636,
0.0953142426
],
[
2.9198368992500003,
0.16735488375000002,
5.7777264778
],
[
3.15472338065,
5.83344206915,
11.38745061945
],
[
2.79670532675,
5.7929069242499995,
5.7794607253
],
[
8.81856760595,
0.16374764895000002,
11.31905189805
],
[
8.690267975900001,
11.521716060900001,
6.076699185150001
],
[
8.49190474685,
5.5772937134,
0.05563465980000001
],
[
8.84458131845,
5.62974891945,
5.7518746284
],
[
4.3864206401,
1.5039163087,
1.56032559905
],
[
4.25657174895,
1.60647970585,
7.22900259405
],
[
4.15059766505,
7.1338386529,
1.68357278805
],
[
4.2593234216499996,
7.14011662885,
7.188744928749999
],
[
10.2207992029,
1.4274244323,
1.2947198136
],
[
10.3294787129,
1.4179901259,
7.43574801935
],
[
9.8952231389,
7.124092181950001,
1.31901084025
],
[
10.115981284,
7.217695300350001,
7.2569471021
],
[
2.99253655445,
3.0541023407,
2.85606283785
],
[
2.8199789282000003,
2.94217400705,
8.52402301055
],
[
2.8071339350500004,
8.649605652850001,
3.11830418315
],
[
2.9341386603,
8.7899062756,
8.6384255373
],
[
8.6291993406,
2.5996832491,
2.8713589008
],
[
8.68368939705,
3.1032740381500004,
8.58606282445
],
[
8.54499584365,
8.746099183750001,
2.7836059773
],
[
8.486782935899999,
8.5421401161,
8.80601165405
],
[
1.6300539102,
4.63685754075,
1.3123744531500001
],
[
1.2063656843000001,
4.15154572035,
7.3808186201999995
],
[
1.4344076689,
10.19250784535,
1.4867356968
],
[
1.64946592055,
10.3271201363,
7.22081694585
],
[
7.013065657,
4.22535529395,
1.46822549515
],
[
7.1420243011,
4.4777576751,
7.14943531875
],
[
7.3641467209,
10.0338241991,
1.1333191796
],
[
7.2289447858,
10.05210316775,
7.264392804700001
],
[
11.3324056038,
11.51652488005,
2.7338215124
],
[
0.2842084803,
0.13495914045,
8.7542039004
],
[
11.402330463,
5.6954075298,
2.90140762915
],
[
11.525196117550001,
6.00670495605,
8.6434664167
],
[
5.7138599232,
11.34076467675,
2.8129610066499997
],
[
5.75928564605,
0.013793048450000001,
8.59545088425
],
[
5.928282284100001,
5.9843331633000005,
3.0012540385500004
],
[
5.7892418812,
5.7304393293,
8.75012263795
],
[
1.6130582847000001,
1.38666961605,
4.0734005280000005
],
[
1.3532680092,
1.59482556265,
10.307673441
],
[
1.3243638842,
7.25790671905,
4.442679629
],
[
1.4963896745499998,
7.147400468350001,
10.1955948059
],
[
7.09967397715,
1.20045768115,
4.2753131836
],
[
7.2409226551999994,
1.4910828772,
9.89465661805
],
[
7.433909717,
7.158337789249999,
4.4208049871999995
],
[
7.044918002749999,
7.2877473377,
10.26247895115
],
[
11.526988173300001,
3.3371777793,
11.525519843749999
],
[
0.20869934415000002,
2.5125084081,
5.8712602263
],
[
11.561488136900001,
8.56097404395,
0.024418204800000003
],
[
0.09049303455,
8.907788859,
5.7462556665
],
[
5.8861747548,
2.7685989556000004,
11.4667519768
],
[
5.6796374392,
3.0071389184,
5.81938310275
],
[
5.552262741150001,
8.64708521315,
0.1214204483
],
[
5.9995251714,
8.52344492805,
5.8216838711
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_605_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_1868125015059973513585016
|
1868125015059973513585016971459750001699654861389233458232063822046674437361104507815425869045419935998810788100422286846634396150765544042385455090864564
| 2025-04-16T16:29:51
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -284.886207
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.026981324710889203,
0,
0
],
[
0,
0.051425827789734785,
0
],
[
0,
0,
0.026981324710889203
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2649184816983282486985225
|
2649184816983282486985225104107961891065672360495159012725053790877151578156253496229310951020103691101473967687711524796248621225736747245199705355815218
|
10275289774141268224887273387982896255489503961516324318615648034475703386401022347083275670531828309962025569976478542634073571709117754370349508645874839
|
[
[
11.508314,
0,
0
],
[
0,
10.795755,
0
],
[
0,
0,
11.508314
]
] |
[
[
4.31561775,
4.048408125,
4.31561775
],
[
4.31561775,
4.048408125,
10.06977475
],
[
4.31561775,
9.446285625,
4.31561775
],
[
4.31561775,
9.446285625,
10.06977475
],
[
10.06977475,
4.048408125,
4.31561775
],
[
10.06977475,
4.048408125,
10.06977475
],
[
10.06977475,
9.446285625,
4.31561775
],
[
10.06977475,
9.446285625,
10.06977475
],
[
2.8770785,
0,
0
],
[
2.8770785,
0,
5.754157
],
[
2.8770785,
5.3978775,
0
],
[
2.8770785,
5.3978775,
5.754157
],
[
8.6312355,
0,
0
],
[
8.6312355,
0,
5.754157
],
[
8.6312355,
5.3978775,
0
],
[
8.6312355,
5.3978775,
5.754157
],
[
4.31561775,
1.349469375,
1.43853925
],
[
4.31561775,
1.349469375,
7.19269625
],
[
4.31561775,
6.747346875,
1.43853925
],
[
4.31561775,
6.747346875,
7.19269625
],
[
10.06977475,
1.349469375,
1.43853925
],
[
10.06977475,
1.349469375,
7.19269625
],
[
10.06977475,
6.747346875,
1.43853925
],
[
10.06977475,
6.747346875,
7.19269625
],
[
2.8770785,
2.69893875,
2.8770785
],
[
2.8770785,
2.69893875,
8.6312355
],
[
2.8770785,
8.09681625,
2.8770785
],
[
2.8770785,
8.09681625,
8.6312355
],
[
8.6312355,
2.69893875,
2.8770785
],
[
8.6312355,
2.69893875,
8.6312355
],
[
8.6312355,
8.09681625,
2.8770785
],
[
8.6312355,
8.09681625,
8.6312355
],
[
1.43853925,
4.048408125,
1.43853925
],
[
1.43853925,
4.048408125,
7.19269625
],
[
1.43853925,
9.446285625,
1.43853925
],
[
1.43853925,
9.446285625,
7.19269625
],
[
7.19269625,
4.048408125,
1.43853925
],
[
7.19269625,
4.048408125,
7.19269625
],
[
7.19269625,
9.446285625,
1.43853925
],
[
7.19269625,
9.446285625,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
0,
5.3978775,
2.8770785
],
[
0,
5.3978775,
8.6312355
],
[
5.754157,
0,
2.8770785
],
[
5.754157,
0,
8.6312355
],
[
5.754157,
5.3978775,
2.8770785
],
[
5.754157,
5.3978775,
8.6312355
],
[
1.43853925,
1.349469375,
4.31561775
],
[
1.43853925,
1.349469375,
10.06977475
],
[
1.43853925,
6.747346875,
4.31561775
],
[
1.43853925,
6.747346875,
10.06977475
],
[
7.19269625,
1.349469375,
4.31561775
],
[
7.19269625,
1.349469375,
10.06977475
],
[
7.19269625,
6.747346875,
4.31561775
],
[
7.19269625,
6.747346875,
10.06977475
],
[
0,
2.69893875,
0
],
[
0,
2.69893875,
5.754157
],
[
0,
8.09681625,
0
],
[
0,
8.09681625,
5.754157
],
[
5.754157,
2.69893875,
0
],
[
5.754157,
2.69893875,
5.754157
],
[
5.754157,
8.09681625,
0
],
[
5.754157,
8.09681625,
5.754157
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Ge_2x2x2_cell_mode_1_strain_-0.06"
] | 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_8670931808723391202870154
|
8670931808723391202870154501994284250810403424594853498952509185187231400474629963541421853371733270551220710327021285313996347577925137817861435049856298
| 2025-04-16T21:37:22
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -277.97797
|
[
[
0.84976103,
-0.80134346,
-0.2258955
],
[
-0.26158939,
0.16253263,
-0.00954739
],
[
-0.5769305,
0.98785551,
-1.10152705
],
[
-0.57226925,
0.46021237,
0.01567565
],
[
0.15148204,
-0.12882296,
0.00072117
],
[
-0.12702424,
-0.7846586,
-0.29526767
],
[
0.23775601,
-0.01752188,
-0.50692877
],
[
-0.033485,
0.56835582,
-0.05229314
],
[
0.06390442,
-0.3477797,
-1.16015336
],
[
-0.3839866,
0.13890301,
-0.42028878
],
[
-0.74533361,
0.03180484,
-0.08547055
],
[
0.78417996,
-0.08918869,
0.76380032
],
[
-0.05623705,
0.03434565,
-0.30310646
],
[
-0.16089225,
-0.20215671,
0.29498375
],
[
0.48687867,
-0.10067652,
0.81349533
],
[
0.31894775,
-0.10734454,
0.19243143
],
[
0.49887396,
0.14885059,
-0.51612954
],
[
0.36953918,
-0.01759886,
0.09613692
],
[
-0.28548012,
0.27777394,
0.49073174
],
[
-0.28100785,
0.03007924,
-0.32664054
],
[
0.14350771,
0.35985792,
0.27472131
],
[
1.48621128,
0.00363979,
0.51634798
],
[
0.01675265,
-1.10748536,
-0.10293803
],
[
-0.07458097,
1.08242347,
-0.17728897
],
[
0.03897717,
-0.04542167,
-0.35146514
],
[
1.0888597,
-0.7738735,
0.67282493
],
[
0.37693278,
0.50639572,
-0.36668815
],
[
0.04045933,
0.53901721,
-0.83692776
],
[
0.12634743,
1.2662902,
-0.00544106
],
[
-0.16601668,
0.922067,
0.45806061
],
[
-0.36271882,
-0.13887469,
-0.33543857
],
[
0.27772752,
0.05470694,
0.1626281
],
[
-0.17452189,
-0.20845509,
0.60579673
],
[
-1.13654991,
0.79902904,
-0.01087683
],
[
0.26500763,
-0.02759717,
-0.04597283
],
[
0.6499846,
0.25151494,
0.76267562
],
[
-0.2464691,
-0.37933417,
-0.36526644
],
[
-0.02781395,
0.176447,
-0.03486315
],
[
-0.3721265,
-0.11285535,
0.28680596
],
[
0.31495494,
-0.67159003,
0.24400654
],
[
-0.16525835,
-0.12479498,
0.27155402
],
[
0.17785043,
0.03970558,
-0.92580162
],
[
-0.1352835,
0.92211487,
-0.18229387
],
[
-0.99918297,
-1.57662493,
-0.52323713
],
[
-0.57074715,
-0.53204907,
-0.23134977
],
[
-0.96999186,
0.225791,
-0.68322312
],
[
0.5301909,
0.12731231,
0.21834821
],
[
0.52006451,
-1.36618161,
-0.38667069
],
[
-0.23476461,
0.05429407,
0.42959419
],
[
0.42047439,
-0.24910874,
-0.59658428
],
[
-0.3951076,
-0.40484657,
0.48749225
],
[
0.31643248,
0.35890519,
1.51859497
],
[
0.41616348,
0.01991545,
-0.08677966
],
[
-0.61613488,
0.07512818,
0.11782431
],
[
-0.19424338,
0.05278151,
0.05072446
],
[
-0.21042184,
-0.83063501,
0.3322145
],
[
-0.87295936,
0.72919886,
0.16353467
],
[
0.47550102,
-0.40996943,
-0.20944832
],
[
-0.22747046,
0.91562899,
0.06924028
],
[
-0.77980222,
0.15260241,
0.42308027
],
[
-0.12636466,
-0.01991578,
-0.05039047
],
[
0.09634284,
-0.74417229,
0.90372789
],
[
1.00270071,
-0.15460388,
-0.12557951
]
] |
[
[
-0.0008080529220015443,
0.00014158253656624574,
-0.001477604628145127
],
[
0,
-0.0013201535289810167,
-0.0009235871194157923
],
[
0,
0,
-0.0007870539387663496
]
] | true
| null | null | null | null | null | 1.938528
| 0.79874
| null |
CO_1240700272546296228428246
|
12407002725462962284282468773253338677683483775256038943744805806868463750196403664208852156609281466916957635816140404174751594937616220724203386725913045
|
12353505282156509259582430048625687852434769189253035770507642247878595704687091115456196792707144655639464618880493784156145925332544198166818970457116433
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.29164979505,
4.4233947968,
4.2717753187
],
[
4.1989831703,
4.6342792928000005,
10.5152744284
],
[
4.4175908485,
10.035882172800001,
4.48089088225
],
[
4.3331676802,
10.1720090399,
10.0050819372
],
[
10.0971820411,
4.2480739362,
4.5311956214
],
[
10.093516998050001,
4.3823046927,
9.98677984525
],
[
10.114489831150001,
10.07961989475,
4.28681702535
],
[
10.17239057435,
10.0972282877,
10.199895739699999
],
[
2.89178833635,
0.05173838375,
0.10596252225
],
[
2.9646382929999997,
11.54221486635,
5.929345955900001
],
[
2.98176109665,
5.8795499293499995,
5.6900198009
],
[
8.566269279650001,
11.5460880191,
11.5048822985
],
[
8.63200882155,
11.5539961877,
5.6334602091
],
[
8.4801003022,
5.72756047845,
11.28924596435
],
[
8.63961638725,
5.82807746355,
5.8046651223
],
[
4.3817612951500005,
1.517582179,
1.38468101225
],
[
4.293418727500001,
1.54501797445,
7.3689563673
],
[
4.1944510035,
7.12245042765,
1.33367101245
],
[
4.3676676438,
7.14152715015,
7.2391884076999995
],
[
10.1910626391,
1.5326007623500002,
1.35149907675
],
[
10.19537513455,
1.2158693606,
7.116461492950001
],
[
9.794047139749999,
7.0489761419,
1.3063508335
],
[
10.12792446845,
7.340144735500001,
7.3201199577
],
[
2.90385869895,
2.8184065438,
2.8834061401
],
[
2.9952304189000003,
3.090429045,
8.8761561846
],
[
2.7909591867,
8.7061074364,
2.8861809361
],
[
2.85439796025,
8.5299310137,
8.7499723365
],
[
8.77079486815,
2.8667920490500003,
2.9274791499
],
[
8.7629907544,
2.5967234667,
8.6242509544
],
[
8.6520682843,
8.5829758639,
2.77670367225
],
[
8.7270340229,
8.75178751555,
8.7585279575
],
[
1.4002776781,
4.47383827575,
1.57234971505
],
[
1.6443903562,
4.3634360799000005,
7.139087642000001
],
[
1.49245871355,
10.07321474065,
1.4435644957
],
[
1.4419111797500002,
10.0417092444,
7.2621729679
],
[
7.2158107514,
4.20743473645,
1.30548370975
],
[
7.3312769499499995,
4.3023096363499995,
7.33106884025
],
[
7.13810490175,
10.09055721565,
1.4506633488
],
[
7.3332077455,
10.124479096750001,
7.167251821400001
],
[
11.56057476655,
0.1100206614,
2.84089395305
],
[
0.083706346,
11.51751918195,
8.703667928249999
],
[
11.35313564225,
5.803636135450001,
3.06447314075
],
[
0.124634587,
5.677093876200001,
8.63205506815
],
[
5.81568337475,
0.13268149540000002,
2.91909695365
],
[
5.85092328395,
0.036916348450000004,
8.575414544800001
],
[
5.9456594440499995,
5.72062348845,
2.8861578128
],
[
5.63620032015,
5.604602330700001,
8.6798856142
],
[
1.4550452141499999,
1.5084137905500001,
4.38837455895
],
[
1.50286419855,
1.5205650847,
10.093505436400001
],
[
1.34442334695,
7.27227785,
4.3873686954
],
[
1.48314002365,
7.15560923985,
10.2427432146
],
[
7.1977977007,
1.5380694228000003,
4.1955609219
],
[
7.188016544800001,
1.37182445745,
10.062936433800001
],
[
7.2934819161,
7.2555712657499996,
4.3330983103000005
],
[
7.09313008325,
7.26701729925,
9.93394310475
],
[
0.1003782453,
3.1693835528500003,
11.46595422295
],
[
0.15361964355000002,
2.8059893317,
5.8953778282
],
[
11.45127092745,
8.603798395550001,
0.13743333355
],
[
11.53768269955,
8.626840764,
5.82375340645
],
[
5.81552151165,
2.88818110155,
11.36916008915
],
[
5.77343710565,
2.96723966425,
5.8124807977
],
[
5.68223881045,
8.74152077035,
11.4022148465
],
[
5.76421090895,
8.6103076045,
5.878405326
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_8_of_40_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_2116903380043884163643477
|
2116903380043884163643477524121686707506169794826822556717827976514356771037549394579758370463707886391601681404067217940580609983201006634924855564041396
| 2025-04-16T15:44:29
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -247.198539
|
[
[
-1.3007746,
-0.61779788,
1.37245662
],
[
0.45211893,
-0.33680621,
0.04140264
],
[
-0.8945611,
-0.90138897,
-0.32752273
],
[
0.43744675,
-0.2413725,
0.09752343
],
[
0.09623375,
-0.36367706,
0.79465714
],
[
2.75246842,
-0.5478378,
-1.47485887
],
[
-0.19256139,
-0.16441493,
-0.50156984
],
[
1.02780339,
-1.85196351,
0.0025072
],
[
0.28894024,
0.55724485,
-0.62328497
],
[
-0.57166213,
-0.59443575,
-0.24611027
],
[
0.03782018,
-1.94464491,
-1.11843598
],
[
0.83901506,
-0.50834281,
-0.32817218
],
[
-1.54869868,
0.3440851,
1.92233688
],
[
0.66237847,
0.31007995,
-0.18910652
],
[
0.17242921,
0.44753679,
0.64572093
],
[
-0.79375747,
0.8298669,
-0.39606139
],
[
0.28994253,
0.46962999,
2.28585481
],
[
-0.4612414,
1.49861107,
-1.45222914
],
[
0.00773722,
0.54491256,
-0.1825853
],
[
0.94763935,
1.1107244,
1.00461077
],
[
-0.77256266,
-0.65988514,
-0.67478086
],
[
-0.23846297,
-0.31698301,
0.49953972
],
[
-0.32755362,
0.10540468,
-0.1351768
],
[
0.0360171,
-0.14050509,
0.16391137
],
[
0.67010788,
-0.17433773,
0.22694247
],
[
-0.02317368,
0.17864255,
0.50376353
],
[
-0.55773867,
-0.06724138,
-0.25783541
],
[
-0.12900388,
1.66317639,
0.04320689
],
[
-0.38944588,
0.67521398,
1.09606565
],
[
1.36663346,
-0.29539631,
0.15112275
],
[
-0.95441165,
-0.69492877,
-0.30854972
],
[
0.92106745,
1.21021502,
-0.35261483
],
[
-0.33902072,
-0.98346585,
0.87289898
],
[
0.58939351,
-0.48235864,
-0.38907014
],
[
-0.76493734,
-1.02099823,
0.2153013
],
[
0.15156709,
-0.94901208,
-0.07869301
],
[
-0.31977848,
-1.37253542,
-0.418236
],
[
0.38156574,
0.70560799,
1.4086935
],
[
-1.02243001,
0.44871369,
-0.68516254
],
[
0.71781651,
1.101732,
1.54886242
],
[
0.56968747,
-0.33568969,
-0.4582013
],
[
-0.74415988,
0.15443715,
0.60334689
],
[
-0.52717011,
2.22301253,
0.61524411
],
[
1.02351899,
-0.05782066,
1.64276083
],
[
-0.89573637,
1.27280746,
-0.10367394
],
[
-0.52769847,
-0.96658959,
-3.0724816
],
[
-0.59063119,
0.12622033,
-0.09897632
],
[
-1.13021723,
0.59644677,
-1.49333668
],
[
-0.23213133,
0.3178942,
1.70288971
],
[
0.13762171,
-0.16235602,
-0.65685024
],
[
-0.26434025,
0.54255984,
0.18804718
],
[
0.59761382,
-1.11316062,
-1.5928524
],
[
-0.46644549,
0.07376639,
-0.1837487
],
[
1.36754114,
-1.98477432,
-1.74346577
],
[
0.00380022,
-0.14982509,
0.29852838
],
[
-0.17143989,
1.2231977,
-0.77126442
],
[
0.11684929,
0.05273453,
-0.39416981
],
[
0.22984381,
0.07811156,
0.21563316
],
[
0.07647128,
0.00247491,
-0.18257951
],
[
-0.58031387,
-0.67147981,
0.53316711
],
[
0.09614874,
0.01114029,
0.02970383
],
[
0.21139355,
0.39084942,
-0.17914049
],
[
0.45542815,
1.4049748,
0.34409753
]
] |
[
[
0.0130512014521589,
0.005739063216019686,
-0.001001773031239578
],
[
0,
0.007412990338149866,
0.0032711679798342495
],
[
0,
0,
0.008659459294239629
]
] | true
| null | null | null | null | null | 3.263879
| 1.247418
| null |
CO_9016261646163573700605302
|
9016261646163573700605302215392128922323229003487143940992976507200512674682461981117267258172490019484978783891635669930658171800696077691466057999823413
|
11884994601149214110280286743348810421664778131644956126655172843630000162214742806922132746418303347472693374024579667383406775480952917712542202423144734
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
5.53330163515,
6.4960749156,
0.6721827693500001
],
[
11.47925012045,
5.4698859849,
9.84924245685
],
[
2.7190457237,
4.7478609424,
5.6253092458500005
],
[
1.7357042679,
2.13910179805,
9.6947903745
],
[
5.0749631442,
9.21462348835,
6.5100413888
],
[
4.5729331778999995,
6.46527468,
5.56648357065
],
[
7.796529307600001,
9.801018814699999,
7.190930080599999
],
[
0.9088150599,
2.8487674367,
2.58750883165
],
[
4.678202001150001,
1.60388989625,
5.139847124
],
[
7.689352812100001,
5.9102229868,
4.83248065875
],
[
10.22011706555,
4.13959097425,
7.1311332268
],
[
11.27523324455,
7.0453226605,
0.36808825105
],
[
2.7688533119,
7.1490769076000005,
6.83636896005
],
[
7.06679264455,
2.982212001,
10.6720735257
],
[
10.06269363915,
3.0367483040499996,
9.4653609919
],
[
2.09729487165,
1.87491809555,
5.6394722670999995
],
[
1.1245323256000002,
0.05772731845,
7.419284229750001
],
[
3.90919041305,
8.1856944466,
11.2230555181
],
[
1.3278208175500001,
9.69780796515,
9.6328199305
],
[
7.0247660468,
4.81166968875,
7.854279749350001
],
[
2.57851386795,
6.502954097350001,
10.029777621600001
],
[
5.964632111699999,
10.7087470795,
8.8820295028
],
[
3.45026227795,
11.52857211935,
10.13786748745
],
[
4.67794764485,
4.072822445500001,
7.1947916717
],
[
10.468923773550001,
9.5081159736,
7.25924787045
],
[
0.49153198810000004,
8.2286112914,
2.4788640066000003
],
[
8.247387411,
2.0999193662,
7.7959396634500004
],
[
8.9397683829,
7.70212843535,
0.4093517799
],
[
3.0704042672000003,
6.6171022678,
1.6202265077000002
],
[
9.37718028735,
1.2253152286500002,
4.99906091195
],
[
2.4749561689,
9.477315738,
5.9699157857500005
],
[
9.19859904145,
3.4535573482,
3.8648514853000004
],
[
9.319707325200001,
8.7363064662,
9.41142589465
],
[
10.35918059175,
9.9090046257,
1.1874970715
],
[
7.11706269875,
0.34454873165,
5.19075306895
],
[
9.777895514699999,
9.75621742095,
4.02050597925
],
[
2.5862254885000002,
4.47004605455,
0.5862912715
],
[
6.7425114853500006,
3.51385135295,
5.79043273115
],
[
11.081841525,
4.74401091295,
1.6814916910500002
],
[
5.00174321475,
8.69689280135,
1.78149996355
],
[
6.916248399900001,
10.474982078150001,
0.72661501755
],
[
2.4994553052499997,
4.29604322205,
8.3925554884
],
[
10.0953321771,
6.30564297845,
7.88998212455
],
[
3.5925283812,
0.0178280643,
6.66974246025
],
[
8.88934802725,
11.4564852316,
2.4033895554
],
[
6.840334606000001,
2.64425340985,
3.70392487895
],
[
9.09294868375,
11.3075711796,
8.946636003
],
[
0.03772566395,
10.91152685885,
5.4180435463
],
[
11.259810003450001,
1.7077250749000001,
0.60868618755
],
[
1.6696063148500002,
10.33522485295,
3.5686882589
],
[
4.9625607829,
4.557371197,
3.1747828434
],
[
11.110919074749999,
0.6603783247,
10.1076800193
],
[
4.541786092800001,
3.5663528056000002,
10.564110838
],
[
7.50835518135,
5.92501033715,
11.32129485815
],
[
5.40425049785,
1.6878043519500001,
8.2892868306
],
[
5.3363489274,
0.032141387,
2.23023072335
],
[
6.83079624475,
8.991402711800001,
4.58154660715
],
[
9.1504216459,
7.795858731900001,
5.71042611315
],
[
5.942017524300001,
7.5123901972,
9.5481192826
],
[
4.3745352638999995,
10.4555006979,
4.0947895805
],
[
9.03428487165,
3.0605768647000002,
1.03743841615
],
[
2.2414802088,
0.5048278856,
1.73610892565
],
[
1.3213116086,
5.01157061725,
3.4846119401
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_24_of_40_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_2531568449406482592648540
|
2531568449406482592648540445597259661436258380283433771177159627683486507955349773786473190017991721895941741839313013323468422163953721014943866840786183
| 2025-04-16T16:33:20
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -277.78948
|
[
[
-0.25725308,
0.216058,
-0.07955016
],
[
-0.06913186,
0.50153467,
0.10171327
],
[
1.09927781,
-0.49215249,
-0.07253088
],
[
0.00654218,
-0.24952569,
-0.31079439
],
[
-0.20561218,
0.62463802,
-0.6897423
],
[
0.16981688,
-0.19564499,
-0.03984404
],
[
0.10957221,
-0.30263686,
0.10692175
],
[
-0.09800758,
0.5813517,
-0.25554483
],
[
0.55960428,
0.23453359,
0.19772438
],
[
-0.84769886,
0.62463527,
-0.02993367
],
[
-0.13789271,
0.9228391,
-0.41292988
],
[
-0.05244978,
-0.46741428,
0.25322976
],
[
0.3180422,
-0.67276686,
-0.99436207
],
[
0.66128573,
0.430262,
-0.52582558
],
[
-0.92397571,
-0.92968343,
-0.58743718
],
[
0.8583542,
-0.68306669,
-0.12366054
],
[
-0.64779013,
0.32255877,
-0.64808585
],
[
-0.79454923,
0.2885963,
-0.25532713
],
[
0.47565612,
0.79845166,
-0.86326076
],
[
-1.03192097,
0.02256142,
-0.26861828
],
[
-0.25260393,
1.10244327,
0.90539121
],
[
-0.80809416,
-0.064899,
0.05873728
],
[
0.98334977,
0.3351681,
0.77508131
],
[
-0.31337652,
0.99443948,
-0.17459363
],
[
-0.36007726,
-0.45807592,
0.14677723
],
[
0.2692536,
-0.86827945,
0.13888756
],
[
0.23343894,
-0.04544308,
0.25222092
],
[
0.32773218,
0.11080485,
-0.32047619
],
[
0.61097961,
-0.37363288,
-1.27154625
],
[
0.20969112,
0.50674046,
-0.05398886
],
[
-0.18758828,
0.34404159,
0.55635028
],
[
-0.01673005,
-0.13777101,
0.49554526
],
[
-0.58821894,
-0.47941799,
-0.04917333
],
[
-0.45345869,
0.24148536,
0.45680369
],
[
-0.54692632,
-0.32254139,
-0.09505016
],
[
0.91334739,
-0.91141618,
0.33611329
],
[
0.36339834,
0.09803493,
-0.13305957
],
[
0.21965204,
0.92592143,
0.17677139
],
[
-0.3901607,
0.42673618,
0.2615943
],
[
-0.04998192,
-0.62369159,
-0.0525259
],
[
-0.07404727,
-1.05798773,
0.35293459
],
[
-0.176807,
-0.68255994,
-0.30628829
],
[
-1.05920176,
0.00487195,
-0.51334048
],
[
-0.4449382,
-0.14379074,
-0.63420061
],
[
0.57558302,
-1.57597596,
0.16481318
],
[
0.0571029,
0.08581873,
0.65363523
],
[
0.13354011,
-0.83626039,
0.47132075
],
[
0.43097665,
-0.12916821,
0.78521394
],
[
0.19594464,
0.85330334,
-0.82472335
],
[
0.94784165,
0.18808365,
0.58710689
],
[
0.47599063,
0.1930573,
0.56456871
],
[
0.35990029,
-0.23270256,
-0.33953867
],
[
-0.06891586,
-0.12422468,
1.7013721
],
[
-0.28076543,
0.13221488,
0.48303813
],
[
0.35875064,
0.64805282,
0.32377263
],
[
0.15269244,
1.12960417,
0.47295329
],
[
0.60037378,
-0.08594088,
0.29886893
],
[
-0.14657142,
-0.08173013,
-0.69571941
],
[
-0.52787583,
0.43529559,
0.0255091
],
[
-0.04290732,
-0.82218458,
-0.31599925
],
[
-0.37577311,
0.15789729,
-0.03622218
],
[
0.55361504,
-0.29690922,
-0.02711148
],
[
-1.00000428,
-0.13454108,
-0.10396519
]
] |
[
[
-0.0013031175420332288,
0.0006733823574714841,
0.0034752220683508805
],
[
0,
0.00013290439845119978,
0.0012789222445256144
],
[
0,
0,
0.0000806034542780416
]
] | true
| null | null | null | null | null | 1.707293
| 0.858622
| null |
CO_9779656772572880441062195
|
9779656772572880441062195595235561400318074091865414085700836466853299342054208427336745821038492473547768733965104334379300312795963043380684041399570928
|
6112747974042957622763667126765926190458398578392089541292209218662889361553517416052933698533861417448441950480952084407650129326862697592632583588661474
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.3818884733,
4.1689460036,
4.3124723267
],
[
4.0777014618,
4.4655948193,
10.31633311685
],
[
4.31088838065,
10.1185942169,
4.3553544865500005
],
[
4.29634382495,
10.21514555605,
10.074012494500002
],
[
10.10625793635,
4.2244650469,
4.41281588705
],
[
10.160840486,
4.4522064286,
10.2870705807
],
[
10.023661508750001,
10.1834781967,
4.4223426866499995
],
[
10.15220393345,
9.996688179300001,
10.1125359123
],
[
2.8560050296,
11.5009050909,
0.0388702673
],
[
3.1073437389499996,
0.1017193967,
5.76744817095
],
[
2.8710814212,
5.573848341700001,
5.7199875977
],
[
8.6777582706,
0.10605501545000001,
11.46172265905
],
[
8.51865840495,
0.0518193153,
5.99923613015
],
[
8.54804811925,
5.7913923481,
0.16802545945000003
],
[
8.83688125955,
5.8793302579999995,
5.824504913699999
],
[
4.32124761905,
1.4630458759499998,
1.4275516104500001
],
[
4.4297768276,
1.6079017888,
7.28977062645
],
[
4.31405627275,
7.263317571250001,
1.44318296125
],
[
4.1386544806000005,
7.16233812015,
7.2060411571500005
],
[
10.15958026615,
1.48841213605,
1.5435843298499998
],
[
10.07407030275,
1.4537040627500002,
7.1859816944
],
[
10.273901861350001,
7.1538171841,
1.4854061070500002
],
[
10.250096424,
7.233361336100001,
7.162210942000001
],
[
2.8763882185500003,
2.80276363135,
2.8071801816499997
],
[
2.9072693857000003,
2.89183458295,
8.8060000924
],
[
2.82917043995,
8.738641919500001,
2.89872532635
],
[
2.8172735021,
8.75537162705,
8.6048042591
],
[
8.5169588424,
2.9076393585,
2.95163143675
],
[
8.671434048050001,
3.17343013035,
8.804658941
],
[
8.74246882565,
8.591612416450001,
2.85409735735
],
[
8.73294202605,
8.4800309323,
8.653131956100001
],
[
1.69377016335,
4.3546723491999995,
1.0175639398
],
[
1.5167034936,
4.2735095662,
7.28449851405
],
[
1.4416452618,
10.11911449115,
1.4514842259499998
],
[
1.5512150188500002,
10.2936375979,
7.12406905865
],
[
6.991433809850001,
4.43075956785,
1.4637164516499999
],
[
7.20391381355,
4.53948532445,
7.31347200895
],
[
7.242448792999999,
9.964419614150001,
1.36012406765
],
[
7.2298003479,
9.9870226399,
7.328305605900001
],
[
11.52696505,
0.012983732950000002,
2.9310170148
],
[
11.524305870500001,
0.039991747349999995,
8.5644541006
],
[
0.10400860340000001,
5.57728215175,
2.7804612085000002
],
[
0.2096820844,
5.7725699819,
8.7926117017
],
[
5.85434553235,
11.5033099141,
2.92411470975
],
[
5.7277339032,
0.16046414035,
8.63714219415
],
[
5.63437357945,
5.8159492927,
2.8856491002
],
[
5.5345849783,
5.8638607703000005,
8.673087364
],
[
1.4278175283999999,
1.4428361117500001,
4.265393287899999
],
[
1.4126255203,
1.2216964322,
10.145475053150001
],
[
1.3530714611499999,
7.105477925450001,
4.19550311365
],
[
1.56497338235,
7.237292297100001,
10.15132524805
],
[
7.149030661,
1.43462734025,
4.4535244567
],
[
7.240333011050001,
1.5809168977,
9.8742271825
],
[
7.329161168000001,
7.13933043665,
4.24073228845
],
[
7.1184154118,
7.09902652475,
10.0780128254
],
[
11.54593771765,
2.6851122809500003,
11.461861398849999
],
[
11.55458583185,
2.84750721685,
5.77910231415
],
[
0.08316294845,
8.6246209272,
0.0793591656
],
[
0.15729624825000002,
8.68223262915,
5.7149004717
],
[
5.7021364101000005,
3.0147233607999997,
11.50454701065
],
[
5.921992746500001,
2.98881370315,
5.87487902275
],
[
5.65765874255,
8.6786832026,
11.464173728850001
],
[
5.89642993835,
8.579391752400001,
5.7613089348
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_8_of_40_of_Vacancy_AIMD_NVT_simulation_at_2422_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_2674135652694863487463329
|
2674135652694863487463329390325310546782835507125600703634015436190094701942212536777054622175348167974914805116679737312151759457981715804275640031017602
| 2025-04-16T15:23:08
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -277.870893
|
[
[
0.3498063,
-0.22800277,
-0.56597831
],
[
-0.61993421,
-0.2773459,
0.37191012
],
[
0.79778855,
0.068048,
-0.30615656
],
[
0.15330037,
0.63351791,
-0.05972707
],
[
-0.60278429,
-0.09789821,
0.7523329
],
[
-1.0731237,
-0.08854732,
-0.46528292
],
[
0.25258164,
0.34397523,
-0.24839336
],
[
0.58950872,
0.65301503,
-0.40555096
],
[
0.22348125,
0.58137856,
-0.29349622
],
[
-1.47039774,
-0.34167458,
-0.33680609
],
[
-0.63768089,
0.04356078,
0.51359501
],
[
0.38989034,
-0.12399553,
0.04017927
],
[
-0.4903903,
0.29189116,
-0.02709588
],
[
-0.13884741,
0.23015519,
-0.07424053
],
[
-0.34671435,
0.41784809,
-1.14805139
],
[
0.74341437,
-0.43510679,
-0.06714484
],
[
-0.67702494,
-0.22463005,
1.35020758
],
[
-0.96717039,
0.1079562,
-0.05069179
],
[
0.65019097,
-0.0833321,
-0.31317549
],
[
-0.24406761,
0.12978259,
-0.64066035
],
[
0.53259024,
-0.76074226,
-0.64907914
],
[
-0.20493404,
-0.15256784,
0.90571769
],
[
-0.30599024,
0.42281272,
-0.14140575
],
[
-0.99625953,
0.06431313,
0.77298063
],
[
0.3269244,
0.19240097,
-0.94768743
],
[
0.3763885,
-0.30779759,
-0.28263261
],
[
-0.06964569,
0.08647627,
-0.35597538
],
[
0.26149149,
0.06407417,
0.2081232
],
[
0.43727029,
0.71444339,
1.24568349
],
[
-0.62518178,
0.14608738,
-0.85311463
],
[
0.27418376,
-1.16168898,
1.11939656
],
[
-0.49724724,
0.78741016,
0.33190672
],
[
0.11456099,
-0.12047647,
-0.32701173
],
[
-0.42656461,
0.11771871,
0.17626682
],
[
0.69995606,
0.05916954,
-0.28893494
],
[
0.60431846,
-0.43915444,
-0.04439471
],
[
-0.11821181,
-0.11015137,
0.07711849
],
[
0.5912043,
-0.05909246,
0.53013707
],
[
-0.15067057,
0.85526677,
-0.98228029
],
[
0.48034409,
-0.57306453,
0.55383592
],
[
-1.06215238,
-0.27104028,
0.72643533
],
[
0.94438647,
-0.06302076,
-0.76230096
],
[
0.74377997,
0.6284546,
0.53343075
],
[
-0.29808905,
-0.08156056,
0.4669377
],
[
-0.09159758,
0.21275928,
-0.20192113
],
[
0.15901405,
-0.34646409,
0.20742782
],
[
-0.14290251,
0.430732,
0.35682866
],
[
0.07240274,
0.29488556,
0.70703299
],
[
-0.16257503,
0.37775803,
0.32460769
],
[
0.31937698,
-0.53010205,
-0.34985831
],
[
-0.43365826,
-0.76036491,
0.11346816
],
[
0.26532632,
-1.03192462,
-0.91172529
],
[
0.45374841,
-0.77086701,
0.38544005
],
[
0.48125028,
-0.3080769,
0.25707759
],
[
0.22375003,
0.28580624,
0.03225348
],
[
0.27675734,
-0.19546737,
0.2482983
],
[
0.56128491,
-0.20859332,
-0.49267806
],
[
-0.06812379,
0.29845553,
-0.26779752
],
[
0.10265123,
-0.08156157,
0.34254659
],
[
-0.30849206,
0.01934924,
0.10707756
],
[
0.04756524,
0.74779662,
-0.58099111
],
[
0.3023462,
-0.27230222,
-0.43086956
],
[
-0.57240328,
0.1993158,
0.11485617
]
] |
[
[
-0.0008288933084898501,
0.0011696532552474006,
-0.0006443221656077732
],
[
0,
-0.000877889017814833,
0.00007943118651703645
],
[
0,
0,
-0.0009760348950911368
]
] | true
| null | null | null | null | null | 1.636382
| 0.795762
| null |
CO_1295299293931809429371414
|
12952992939318094293714143152593526633427871584555574702777635221553359690530550797720842598358268312864336350158454064439160728710884904470014367641860724
|
8809281245037763305768158295579926786593919234397179228258707983132238557158623227978959206868732305397057910495414186688296581261148537931742862316249958
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.3285661435,
4.3480128388,
4.45302730575
],
[
4.301477197550001,
4.6580269219,
10.16429741935
],
[
4.35854550195,
10.13652633605,
4.3401509168
],
[
4.2758450195,
9.85222536255,
10.2024855493
],
[
10.240592747700001,
4.2704572906000005,
4.1604597525
],
[
10.21505306285,
4.1459614434,
10.145394121599999
],
[
10.054681415700001,
10.14094288635,
4.38162255535
],
[
10.05966448685,
10.109217718750001,
10.1579500735
],
[
2.86575150055,
11.29967457265,
0.10103725935
],
[
3.12133333545,
0.1453761871,
5.75068377845
],
[
2.83599181345,
5.7784433001,
5.75368980745
],
[
8.478921013899999,
0.1295829732,
11.4476058844
],
[
8.6594214937,
11.5090676158,
5.920420362100001
],
[
8.65608017685,
5.64366914605,
11.471422883399999
],
[
8.9395602732,
5.7097208525,
5.861109097599999
],
[
4.3000782379,
1.4237709509,
1.3219821843
],
[
4.4388642845,
1.5002512656499998,
7.27816272985
],
[
4.3588576665000005,
7.22451667385,
1.5234670588499999
],
[
4.2014111168,
7.2867530358,
7.194306082400001
],
[
9.93440557075,
1.4770932807000001,
1.4954994275
],
[
10.097043301300001,
1.5097202570000001,
7.264647161
],
[
10.09904346675,
7.2175449989,
1.2077993289
],
[
10.26971654405,
7.2048734305,
7.318096668950001
],
[
3.1048117376,
2.9838537552999997,
2.7118428157500003
],
[
2.9329824953,
2.87685068455,
8.979158924450001
],
[
2.80660209915,
8.6870307139,
2.9974040091
],
[
2.7580894157499998,
8.6463105826,
8.6830766296
],
[
8.492887487099999,
2.9903282793,
2.87375216235
],
[
8.5546498214,
2.8601441003,
8.500425682900001
],
[
8.78244901135,
8.6393504693,
2.89636674975
],
[
8.73310388915,
8.751382857800001,
8.56365634675
],
[
1.62907116995,
4.3394572178,
1.2141813597
],
[
1.50191614325,
4.2259102531499995,
7.3117724464
],
[
1.34333655185,
10.01827377985,
1.5121482035
],
[
1.4594964493999998,
10.2060696608,
7.12698259445
],
[
7.0288010626499995,
4.5107083776,
1.4765845681
],
[
7.29578268445,
4.4485645088500005,
7.15225636135
],
[
7.1954853707,
10.15923341665,
1.414914727
],
[
7.1311679117499995,
10.0381482562,
7.381211716300001
],
[
11.4246906941,
0.06462962350000001,
2.80889130585
],
[
0.0871979643,
0.024117601900000004,
8.5767325729
],
[
11.49690476,
5.8371071122,
2.78907463775
],
[
11.5595226564,
5.60623252335,
8.69434923835
],
[
5.8413733610500005,
0.10976630510000002,
2.86561276075
],
[
5.6590345789,
11.45839290385,
8.81875259235
],
[
5.72309768155,
5.91555290745,
3.0476971866
],
[
5.758383837349999,
5.8149549908,
8.5165888696
],
[
1.50593959745,
1.4597045591000002,
4.1283761737499995
],
[
1.51717752125,
1.21860947165,
10.166008543550001
],
[
1.3109639318500002,
7.25221838725,
4.3688469321
],
[
1.6671205600999999,
7.02924040535,
10.1931668594
],
[
7.233430706,
1.5837610636,
4.5410461472
],
[
7.00970121685,
1.6481478924500002,
9.976929319449999
],
[
7.3602620065,
7.236841392750001,
4.4010114424
],
[
7.246090712750001,
7.178466621900001,
10.016331422650001
],
[
0.0542241385,
2.73392556725,
0.02997935845
],
[
0.01053266315,
2.87583325935,
5.76703195155
],
[
0.10420515145,
8.5643153608,
11.46193076875
],
[
11.533948286600001,
8.73250268335,
5.7771946419
],
[
5.6841927293,
3.0499863932999998,
11.5265950772
],
[
5.79399371935,
2.9318957001999997,
5.93990174235
],
[
5.8193946644,
8.5686162946,
0.082781414
],
[
5.839454127150001,
8.6325290958,
5.766997266600001
]
] |
[
true,
true,
true
] |
Ge63
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_16_of_40_of_Vacancy_AIMD_NVT_simulation_at_2422_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_2867958955674848000747838
|
2867958955674848000747838790603100148082166139788068801282695442987636018027500203607083725002425844223434589433862730370559435358238262387629426468801201
| 2025-04-16T16:03:20
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -178.118548
|
[
[
0.06824435,
-0.11137681,
-0.03021968
],
[
0.07305986,
-0.06929663,
-0.01073152
],
[
0.09126193,
-0.09571358,
-0.0203492
],
[
0.0973377,
-0.09772332,
-0.01523409
],
[
0.04507102,
-0.09033723,
-0.04614151
],
[
-0.05072977,
0.09628095,
-0.01755476
],
[
-0.11935416,
0.10010532,
0.02240131
],
[
-0.08981034,
0.08650012,
0.04592946
],
[
0.02537474,
-0.13633983,
-0.123509
],
[
-0.07951181,
0.09150259,
0.03274318
],
[
0.06356927,
-0.1458346,
-0.01898556
],
[
0.03879612,
0.00081412,
0.02078256
],
[
0.11478539,
-0.11591961,
-0.00084965
],
[
0.05778194,
-0.11965589,
-0.02900629
],
[
0.10609664,
-0.10422093,
-0.02464949
],
[
-0.1198829,
0.09897509,
0.02790538
],
[
-0.0895826,
0.10796797,
-0.11932389
],
[
-0.10366347,
0.11318117,
0.02446685
],
[
-0.05039092,
0.09418948,
0.02764035
],
[
-0.10603641,
0.11999002,
0.02623428
],
[
0.05072977,
-0.09628095,
0.01755476
],
[
0.07951181,
-0.09150259,
-0.03274318
],
[
-0.02537474,
0.13633983,
0.123509
],
[
0.08981034,
-0.08650012,
-0.04592946
],
[
0.11935416,
-0.10010532,
-0.02240131
],
[
-0.06824435,
0.11137681,
0.03021968
],
[
-0.04507102,
0.09033723,
0.04614151
],
[
-0.0973377,
0.09772332,
0.01523409
],
[
-0.09126193,
0.09571358,
0.0203492
],
[
-0.07305986,
0.06929663,
0.01073152
],
[
0.1198829,
-0.09897509,
-0.02790538
],
[
0.10603641,
-0.11999002,
-0.02623428
],
[
0.05039092,
-0.09418948,
-0.02764035
],
[
0.10366347,
-0.11318117,
-0.02446685
],
[
0.0895826,
-0.10796797,
0.11932389
],
[
-0.06356927,
0.1458346,
0.01898556
],
[
-0.10609664,
0.10422093,
0.02464949
],
[
-0.05778194,
0.11965589,
0.02900629
],
[
-0.11478539,
0.11591961,
0.00084965
],
[
-0.03879612,
-0.00081412,
-0.02078256
]
] |
[
[
-0.00010139267911604269,
0.0010777201449474552,
0.0002334229479726534
],
[
0,
0.0007022423029979093,
0.000034683566891803194
],
[
0,
0,
0.001908666959871794
]
] | true
| null | null | null | null | null | 0.185706
| 0.137748
| null |
CO_7819727797767166116007624
|
7819727797767166116007624788907632844203491210342613044876717530702364737387523999325891571391205570105513916771509295286191011744624720058639758264531658
|
9385633700683568353224464363222975271131235632165956913846051085089397975756126299776749784452813060097085357825493526742564637287078269992076692841747509
|
[
[
5.65902472,
0.03221327,
0.51688446
],
[
2.77435125,
10.15116186,
1.54893612
],
[
0.02786141,
0.03221988,
32.25379706
]
] |
[
[
4.360353650731249,
7.717440070835143,
15.72057936146104
],
[
1.8727786198658332,
2.767739024145307,
11.490110417762649
],
[
1.4208532065857729,
5.158311432691403,
16.69307384357757
],
[
4.607470033430518,
0.13972991334731671,
13.101478321758558
],
[
4.228547785891392,
5.100283851020506,
10.757798668805675
],
[
3.158430443123146,
7.402788550366716,
10.913569132945822
],
[
2.909853001352506,
9.624657135911514,
16.231272307102017
],
[
5.997189489703221,
4.692551556806037,
12.521290464347496
],
[
6.912526024097332,
8.964649527068438,
10.09376204364127
],
[
3.1031809130897474,
2.050084866259532,
13.561490970845774
],
[
1.803371013098195,
6.4912332476450185,
12.848084738457938
],
[
4.492188112321105,
0.9985283287651279,
9.64842051164304
],
[
4.47857673669028,
3.9309145115496733,
14.377477705747198
],
[
4.945876395326098,
8.993471547856375,
11.819075625070328
],
[
1.5426926278435698,
1.367437612373314,
15.402350130739558
],
[
5.9766518403517415,
8.373155464649948,
13.967676409847012
],
[
3.234601447518398,
3.2242322594398303,
9.363693171672278
],
[
3.009454902823869,
5.809034391898007,
14.900628046849487
],
[
0.6329654627882367,
0.7252846241504589,
10.795975810092317
],
[
5.726515225188174,
3.2780731138086034,
16.430110491978727
],
[
3.8770185348768536,
4.831764187133284,
23.534926170054174
],
[
1.1579168149102521,
0.033306011240468,
19.33806821215422
],
[
5.781947673902668,
3.3021164804315597,
24.87161771935873
],
[
6.697284208296779,
7.574214450693965,
22.444089298652504
],
[
4.125595976647494,
2.609895601588485,
18.217222995897984
],
[
2.675095327268751,
4.517112666664856,
18.727915941538956
],
[
2.8069011921086084,
7.134268886479494,
23.69069663419432
],
[
5.312652414569482,
1.9758742341526832,
20.314965321241438
],
[
5.614595771414227,
7.076241304808596,
17.755421459422426
],
[
5.162670358134166,
9.466813713354695,
22.95838488523735
],
[
6.717821857648258,
3.893610542850053,
20.997703353152986
],
[
6.967958472811825,
8.988692893691395,
18.53526927102127
],
[
3.6281322652117627,
1.3581062533495412,
22.103583372907682
],
[
4.02599407517613,
6.4255183456019935,
19.547867256150507
],
[
3.800847530481602,
9.01032047806017,
25.08480213132772
],
[
5.232077964901804,
5.743319489854981,
21.600410564542056
],
[
2.7184051001564296,
0.7159532651266863,
17.497209052260438
],
[
2.0895725826739016,
3.241081189643625,
22.62941967792967
],
[
2.5568722413097196,
8.303638225950328,
20.071017597252798
],
[
5.427934335678894,
1.1170758187348722,
23.76802313135696
]
] |
[
true,
true,
true
] |
Ge40
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 40
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Ge_surface_mp_Ge_mp-32__3_2_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_3757388913205817259753067
|
3757388913205817259753067579980368137905125653456319374480705018217951562807327640746870847147895912367321664177466159236716704422565459200844569837777033
| 2025-04-16T16:56:48
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -282.090899
|
[
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
],
[
0,
0,
-1.01179944
]
] |
[
[
0.01100634593032254,
0,
0
],
[
0,
0.025142301027889273,
0.058474191080893856
],
[
0,
0,
0.014173203912226257
]
] | true
| null | null | null | null | null | 1.011799
| 1.011799
| null |
CO_1304073120577797890156377
|
13040731205777978901563779343077247908824766288656895794979966003687993630828859938490369039717622126735605319104272717497930000654319174973319090911379278
|
7490050310195022106676148502282315153825826340664497662569619324848933544711552605084940119406391018345574451989505887244360712444639064197821436025202909
|
[
[
11.508314,
0,
0
],
[
-1.380998,
11.425153,
0
],
[
0,
0,
11.508314
]
] |
[
[
3.7977435,
4.284432375,
4.31561775
],
[
3.7977435,
4.284432375,
10.06977475
],
[
3.1072445,
9.997008875,
4.31561775
],
[
3.1072445,
9.997008875,
10.06977475
],
[
9.5519005,
4.284432375,
4.31561775
],
[
9.5519005,
4.284432375,
10.06977475
],
[
8.861401500000001,
9.997008875,
4.31561775
],
[
8.861401500000001,
9.997008875,
10.06977475
],
[
2.8770785,
0,
0
],
[
2.8770785,
0,
5.754157
],
[
2.1865795,
5.7125765,
0
],
[
2.1865795,
5.7125765,
5.754157
],
[
8.6312355,
0,
0
],
[
8.6312355,
0,
5.754157
],
[
7.940736500000001,
5.7125765,
0
],
[
7.940736500000001,
5.7125765,
5.754157
],
[
4.142993000000001,
1.428144125,
1.43853925
],
[
4.142993000000001,
1.428144125,
7.19269625
],
[
3.4524940000000006,
7.140720625,
1.43853925
],
[
3.4524940000000006,
7.140720625,
7.19269625
],
[
9.89715,
1.428144125,
1.43853925
],
[
9.89715,
1.428144125,
7.19269625
],
[
9.206651,
7.140720625,
1.43853925
],
[
9.206651,
7.140720625,
7.19269625
],
[
2.531829,
2.85628825,
2.8770785
],
[
2.531829,
2.85628825,
8.6312355
],
[
1.8413300000000001,
8.56886475,
2.8770785
],
[
1.8413300000000001,
8.56886475,
8.6312355
],
[
8.285986000000001,
2.85628825,
2.8770785
],
[
8.285986000000001,
2.85628825,
8.6312355
],
[
7.595487,
8.56886475,
2.8770785
],
[
7.595487,
8.56886475,
8.6312355
],
[
0.9206650000000001,
4.284432375,
1.43853925
],
[
0.9206650000000001,
4.284432375,
7.19269625
],
[
0.2301660000000001,
9.997008875,
1.43853925
],
[
0.2301660000000001,
9.997008875,
7.19269625
],
[
6.674822,
4.284432375,
1.43853925
],
[
6.674822,
4.284432375,
7.19269625
],
[
5.984323,
9.997008875,
1.43853925
],
[
5.984323,
9.997008875,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
-0.690499,
5.7125765,
2.8770785
],
[
-0.690499,
5.7125765,
8.6312355
],
[
5.754157,
0,
2.8770785
],
[
5.754157,
0,
8.6312355
],
[
5.063658,
5.7125765,
2.8770785
],
[
5.063658,
5.7125765,
8.6312355
],
[
1.2659145,
1.428144125,
4.31561775
],
[
1.2659145,
1.428144125,
10.06977475
],
[
0.5754155000000001,
7.140720625,
4.31561775
],
[
0.5754155000000001,
7.140720625,
10.06977475
],
[
7.0200715,
1.428144125,
4.31561775
],
[
7.0200715,
1.428144125,
10.06977475
],
[
6.3295725,
7.140720625,
4.31561775
],
[
6.3295725,
7.140720625,
10.06977475
],
[
-0.3452495,
2.85628825,
0
],
[
-0.3452495,
2.85628825,
5.754157
],
[
-1.0357485,
8.56886475,
0
],
[
-1.0357485,
8.56886475,
5.754157
],
[
5.4089075,
2.85628825,
0
],
[
5.4089075,
2.85628825,
5.754157
],
[
4.718408500000001,
8.56886475,
0
],
[
4.718408500000001,
8.56886475,
5.754157
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Ge_2x2x2_cell_mode_3_strain_-0.06"
] | 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_4158491294459476494175847
|
4158491294459476494175847290105752776524204434613064899989996610308334829369462763744749774546154602222700909134512948392207571767454020147675806638665525
| 2025-04-16T21:37:22
|
DS_pyrk84w3auvb_0
| 1
|
VASP
|
DFT-PBE
| -257.827099
|
[
[
-0.52062469,
0.33903892,
-0.43994622
],
[
0.088744,
0.03580641,
0.21444468
],
[
0.67726305,
0.38417036,
-0.2524471
],
[
0.02254201,
0.23739708,
0.56899193
],
[
0.42232052,
0.0963707,
-0.28972563
],
[
-0.51761535,
0.39381534,
0.20302357
],
[
-0.029892,
0.26250584,
0.18731992
],
[
0.17064561,
0.04135702,
0.15840102
],
[
-0.00452973,
0.05340304,
-0.08256361
],
[
0.17706641,
0.28511221,
0.26630626
],
[
0.0987419,
-0.95969015,
-1.06574281
],
[
-0.11613605,
-0.88218398,
0.14928577
],
[
-0.3208469,
0.45596166,
-1.57436826
],
[
-0.23060101,
0.03769719,
-0.12847257
],
[
0.20140991,
0.66397641,
0.6582649
],
[
0.15223988,
-0.72428905,
0.24549515
],
[
0.14384668,
0.40043127,
0.03566829
],
[
0.20512465,
0.67108555,
-0.20574044
],
[
0.41497512,
-0.03465166,
-0.67657604
],
[
0.31844422,
-0.10535884,
0.07339496
],
[
-0.89554679,
-0.9780399,
-0.07893431
],
[
-0.80498006,
-0.28819535,
-0.43363145
],
[
0.59681903,
0.29444997,
0.05091325
],
[
0.77427548,
-0.12302208,
0.2436795
],
[
-0.41468813,
0.17440285,
0.70522576
],
[
-0.28303128,
0.05475564,
0.14360211
],
[
-0.30188534,
-0.52179342,
-0.04588505
],
[
-0.28272068,
-0.26659247,
-0.16637996
],
[
-0.42180482,
-0.9722911,
-0.24565655
],
[
0.57429186,
0.07966146,
-0.16983647
],
[
-0.58721753,
-0.05166034,
-0.27862053
],
[
-0.05866437,
-0.02220018,
0.16298013
],
[
0.13755638,
-0.36504884,
-0.39898659
],
[
-0.42836562,
-0.53888643,
0.01196864
],
[
-0.05018995,
-0.99134419,
-0.30874378
],
[
0.4635081,
-0.59565906,
0.41346523
],
[
0.46411868,
0.08396347,
0.28786142
],
[
-0.02510903,
-0.3217297,
0.69874893
],
[
-0.56037804,
0.25838372,
0.49781519
],
[
-1.00993567,
0.12886911,
-0.62277846
],
[
-0.21171339,
-0.15021229,
0.11377994
],
[
-0.26112647,
0.96784822,
0.10083817
],
[
-0.46488198,
-0.46835565,
0.84273961
],
[
0.16887463,
-0.61825299,
0.50938208
],
[
0.46312344,
0.62336614,
0.08544509
],
[
0.58014098,
0.72661249,
-0.11597793
],
[
-0.52347844,
0.30774339,
0.05085963
],
[
-0.07192504,
-0.32333064,
-0.55529179
],
[
-0.07645245,
-0.13717812,
0.20331411
],
[
-0.31992145,
-0.22870272,
-0.75667583
],
[
-0.40347425,
-0.23820512,
0.07807697
],
[
0.15084448,
0.20028183,
-0.61552818
],
[
0.88657655,
0.44616543,
0.22313115
],
[
-0.40520489,
0.02700195,
0.06757496
],
[
0.47258817,
0.91938514,
-0.56412922
],
[
0.29969371,
-0.50203289,
-0.06442414
],
[
0.40784943,
0.23146265,
0.18268682
],
[
0.39162116,
0.09324518,
-0.15470068
],
[
-0.90884975,
1.77252919,
0.63611227
],
[
0.20157001,
-0.25036183,
0.11417697
],
[
0.22235795,
0.51176294,
0.25829228
],
[
0.95812249,
0.57533716,
0.61856998
],
[
0.6995064,
-1.5513928,
0.45366859
],
[
-0.49501171,
0.37530488,
-0.22374163
]
] |
[
[
-0.006383296658575234,
0.0021405802927566974,
0.000042993562074077175
],
[
0,
-0.008207655204351863,
-0.001107458058596582
],
[
0,
0,
-0.004576141534470206
]
] | true
| null | null | null | null | null | 2.091054
| 0.738192
| null |
CO_1081808968443422451940340
|
10818089684434224519403403457738262724253017546804345896636782873622841714462084967453626748838889970330890799102251195550891899830252223934610288788975526
|
5690460521002946222913624579648433170755934869542555750576588905770003313729474880452754925330040190227328418880888917576359231834545372726012356566219536
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
8.8794859398,
5.3196539048,
10.5105803985
],
[
10.3867320037,
2.9038933839,
9.7442511132
],
[
11.382976260900001,
5.2270913349,
11.1099132112
],
[
5.965372057300001,
6.7296202456000005,
6.5419284195000005
],
[
4.4535244567,
8.339764994500001,
1.8392041587
],
[
3.7220882311,
6.4294104417,
9.0820922944
],
[
1.3767612820000001,
6.7468008575,
7.3766564262
],
[
8.91957018035,
6.8078001229,
1.17227037845
],
[
0.4751144451,
10.1876403907,
8.995310549500001
],
[
6.0545123788,
5.4608447746,
9.20842644395
],
[
9.95001379825,
9.61377789295,
7.4288457142999995
],
[
6.6590248107,
3.1532088044999997,
4.08763291915
],
[
7.929372666100001,
11.19351550235,
7.099639292199999
],
[
6.087370588100001,
9.6975651705,
3.9851967001500004
],
[
8.3082479366,
0.83987294095,
9.2267979058
],
[
9.224092479700001,
2.2176169632000002,
1.7751757410000002
],
[
10.68734646535,
0.6029400475000001,
7.3678464489
],
[
3.7414655565,
1.7710482319500003,
6.78258416425
],
[
1.85974921075,
3.9770919835000003,
0.7741796456500001
],
[
3.97055965125,
8.78157032595,
7.6289894374500005
],
[
3.73192719525,
0.4138145768,
9.0247002638
],
[
2.550731223,
11.2173209397,
3.3835862424000003
],
[
0.92392613645,
2.37558378715,
8.02957748665
],
[
1.220447774,
0.14450906335,
10.9421074231
],
[
9.0817223216,
9.946360316849999,
9.70539240755
],
[
1.6143185045500001,
9.2796346463,
6.6189521318
],
[
3.7779425622500002,
1.20998448075,
0.49461894865
],
[
11.2629894572,
4.715534569,
7.319484066949999
],
[
8.7529552422,
1.21118689235,
4.30337330815
],
[
9.15034071435,
4.41371769575,
2.99353085635
],
[
0.10718805715,
1.94477358485,
0.8038005929500001
],
[
2.69283546315,
6.9330243540500005,
0.10395079515000001
],
[
4.547058205200001,
6.92546303495,
4.3176519459
],
[
2.0107212364500002,
3.5654856818500003,
5.5770162338
],
[
0.6647833133500001,
7.99336639885,
2.5256424425
],
[
11.38849116795,
10.94674364475,
5.1592244494
],
[
5.4105053505,
10.7506464991,
0.02042943555
],
[
1.54439364535,
2.66453254395,
2.9583834403500004
],
[
8.34153392695,
4.94370373175,
6.455019496449999
],
[
8.04472324815,
2.9700953918,
11.3346254406
],
[
8.0509549775,
7.3589208551,
8.7677772775
],
[
7.0945059195999995,
5.6325352771,
3.8373000733500002
],
[
6.2327467752,
9.76375561675,
8.31413281645
],
[
8.7301325451,
9.6711121153,
0.5925692474500001
],
[
3.59769643875,
5.2411503013,
2.21649548315
],
[
4.4716068773,
1.03424740075,
4.1891095212
],
[
7.452500850200001,
11.2463175579,
2.1103017279
],
[
6.2247461134,
3.4095999549,
7.741449607
],
[
2.4113439706,
4.2088336961,
9.61285296095
],
[
4.64247650265,
3.54393476625,
11.34735481725
],
[
8.67011601995,
7.6477308721,
5.874844337800001
],
[
11.03692451475,
0.13528286665,
2.8170422691000003
],
[
9.701380515,
3.27184289515,
5.2571747482
],
[
6.88139002515,
7.79203182575,
11.29627544755
],
[
2.00029262815,
9.5179896227,
1.15004888715
],
[
5.2433238915,
11.14997432845,
6.1772624168500005
],
[
6.1507053068,
4.8167683764,
1.3343069032
],
[
3.3804183503,
5.5292897426000005,
6.3744232343
],
[
10.95002715335,
8.1344763371,
4.59114277665
],
[
11.15018243815,
8.845598743650001,
11.32249726975
],
[
11.520744882299999,
5.162658259450001,
2.2489027881
],
[
5.774812942,
1.51502705435,
9.75187024055
],
[
0.39174338695000005,
5.983905382250001,
4.8482160644
],
[
2.9206577764,
8.79373318175,
4.3907678205
]
] |
[
true,
true,
true
] |
Ge64
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_1089_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"}
|
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Ge test. ColabFit, 2023. https://doi.org/10.60732/1a1e4a52
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Ge test. ColabFit, 2023. https://doi.org/10.60732/1a1e4a52This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_pyrk84w3auvb_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
mlearn Ge test
Description
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ge configurations
Dataset authors
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong
Publication
https://doi.org/10.1021/acs.jpca.9b08723
Original data link
https://github.com/materialsvirtuallab/mlearn
License
BSD-3-Clause
Number of unique molecular configurations
25
Number of atoms
1568
Elements included
Ge
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 23
Size of downloaded dataset files:
121 kB
Size of the auto-converted Parquet files:
121 kB
Number of rows:
55