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
Dataset Viewer
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_1002437861043675737481734
|
10024378610436757374817341636874575587163960223456451359731581225747031777916606999612408965019261964879978769846794815869670948230917934221269180253861925
| 2025-04-16T16:29:44
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -284.687861
|
[
[
0.62927152,
0.02733178,
-0.46896258
],
[
0.01135685,
1.4303708,
-0.05382061
],
[
-0.48354334,
-0.87621265,
-0.17911767
],
[
-0.85606104,
0.17954884,
-0.4394602
],
[
0.31642598,
-0.40632217,
0.31943074
],
[
0.08072032,
-0.5223634,
-0.98143278
],
[
0.11963234,
0.15372935,
0.47785289
],
[
-0.1571802,
0.50212177,
-0.05947722
],
[
-1.00396368,
-0.61263169,
-0.45557364
],
[
-0.55305749,
0.89416686,
-0.26949329
],
[
1.05668373,
-0.6993126,
0.65482048
],
[
-0.42029327,
0.34508332,
0.44793589
],
[
-0.69910335,
0.55920083,
-0.46267412
],
[
-0.77694832,
-0.61492325,
-0.47234158
],
[
0.19252659,
-0.19084309,
0.35524783
],
[
-0.19325902,
0.3131805,
0.48370493
],
[
0.59842962,
0.27772683,
-0.14694676
],
[
0.95247958,
-0.33763712,
0.40152182
],
[
0.37817057,
-0.51925693,
-0.73597463
],
[
-0.12297081,
0.33687821,
-0.94537018
],
[
-0.19814088,
-0.16667119,
-0.15393689
],
[
0.60996206,
1.12924961,
0.34423428
],
[
0.78572343,
-0.70859647,
-1.3394372
],
[
0.24906207,
-0.08147131,
-0.87338312
],
[
-0.34362806,
1.09562874,
-0.29551917
],
[
-1.55155081,
-0.01173805,
-0.39200854
],
[
0.36748533,
0.82366977,
0.08507614
],
[
-0.10012759,
0.09978103,
0.8049448
],
[
-0.03176804,
0.70577979,
0.26382949
],
[
-0.36809788,
0.30247453,
0.42567703
],
[
-1.45646863,
0.57260752,
0.78669362
],
[
0.0145064,
0.6880597,
-0.26049594
],
[
0.49289261,
0.00167285,
0.51475737
],
[
0.53820853,
0.61263009,
1.10765012
],
[
0.57888905,
-0.14991538,
-0.54682724
],
[
0.1144741,
0.04123695,
-0.25718818
],
[
-0.69730302,
0.6818328,
0.2097764
],
[
0.7397157,
-1.1768856,
-0.32134613
],
[
-0.28156125,
-0.06216648,
-0.34758212
],
[
-0.25905417,
0.37989644,
0.42904492
],
[
0.47937059,
0.15911975,
0.61041025
],
[
-0.12193109,
-0.50342076,
0.75344043
],
[
0.10510072,
-0.25031457,
0.09355284
],
[
0.99245814,
-0.49988953,
0.37431527
],
[
0.83471616,
0.36050576,
-0.19300945
],
[
-0.41782663,
-0.39282036,
-1.46598636
],
[
-0.383257,
-0.49112986,
-0.47028948
],
[
0.26362362,
-0.38664487,
1.39424457
],
[
0.09909906,
-0.97539151,
0.41345422
],
[
0.68114538,
0.05350844,
-0.67181144
],
[
-0.27822856,
-0.14934304,
0.8525262
],
[
-0.64678831,
0.11951469,
-1.13644175
],
[
-0.93460174,
-0.14159677,
0.26580291
],
[
1.08302768,
0.60654367,
0.18265598
],
[
-0.41775476,
0.26067598,
-0.41433353
],
[
-0.62280966,
-0.47896285,
0.13484101
],
[
-0.41114597,
0.52577218,
0.1032315
],
[
-0.64688949,
0.30395918,
-0.61034756
],
[
-0.10563195,
-0.05374325,
0.78101235
],
[
-0.04601615,
-0.47345962,
-0.37097674
],
[
0.9028472,
-0.51809313,
0.21326869
],
[
0.27507007,
-0.60028079,
0.03767962
],
[
0.83406392,
-0.63022596,
1.16785333
],
[
0.20982325,
-0.86119431,
0.30107814
]
] |
[
[
0.002533008513114861,
0.0016494940231248693,
-0.000244021467374042
],
[
0,
0.0027165336664485675,
-0.0023359016861270133
],
[
0,
0,
0.003300776812833144
]
] | true
| null | null | null | null | null | 1.75159
| 0.949571
| null |
CO_1268364987166443528218959
|
12683649871664435282189597718303499811838160673326115528243448140135505792050055426501787428527678267584366499706771737894953391393403314415325899781196482
|
2776200813855023767859035282555878349988079296992647594739193375438206680088015243558767493996460897451642807654915817107097080513130337405964002817715684
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.2847243667,
4.378396855,
4.2950836051
],
[
4.3147152868,
4.272827428849999,
10.09027973605
],
[
4.3396190809,
10.20492505745,
4.27763707525
],
[
4.4286784708499995,
10.21294884255,
10.05802273255
],
[
10.13419088275,
4.25314950055,
4.211446629
],
[
10.0595835553,
4.4429571086,
10.26888410525
],
[
10.2085901005,
10.11920698435,
4.268780851350001
],
[
10.2019537134,
10.024239591250002,
9.977056497600001
],
[
3.0196717470000003,
11.54912873305,
0.09800810705
],
[
2.90485300085,
11.435836124700002,
5.8038095602
],
[
2.82658063035,
5.80479230045,
11.5463192521
],
[
2.8210426,
5.72256584565,
5.6909909795
],
[
8.8046126944,
11.32802373845,
0.0606755392
],
[
8.7797320236,
11.5401684543,
5.7465793927
],
[
8.5273180808,
5.8922330594,
0.00419687895
],
[
8.77114171765,
5.6513576433,
5.7487067363
],
[
4.28697888845,
1.4153309464,
1.5700489467
],
[
4.309778462250001,
1.4732779362000001,
7.09618235885
],
[
4.32598789555,
7.2625891873,
1.54478674145
],
[
4.2555890087,
7.26972272535,
7.134809831500001
],
[
10.204878810850001,
1.37984824255,
1.3120622886
],
[
9.95130870305,
1.36100275305,
7.2802553885
],
[
10.0715383014,
7.2876548445,
1.4480504159
],
[
10.05774525295,
7.1971040017,
7.2842788427
],
[
2.8640981846,
2.7994454377999998,
2.9576897413500003
],
[
3.02389174925,
2.8119320198000004,
8.6800937239
],
[
2.81007059415,
8.6308873415,
2.8906899796000003
],
[
2.9332368516,
8.70073126915,
8.621695829750001
],
[
8.76094434235,
2.71901103875,
2.7487591642
],
[
8.57642040835,
2.90045957385,
8.76984681285
],
[
8.840962522,
8.617695498849999,
2.92006813225
],
[
8.63288750695,
8.59787883075,
8.66563009975
],
[
1.39443904485,
4.27890885675,
1.3763450626
],
[
1.37550106215,
4.2169846593499996,
7.146949564000001
],
[
1.38740956165,
10.103205660750001,
1.4526288293
],
[
1.42468432125,
10.0986850556,
7.27344557665
],
[
7.2943952864499995,
4.2547450082500005,
1.45513770735
],
[
7.14229021905,
4.5361671309,
7.294973368950001
],
[
7.2649940105,
10.03725800915,
1.5603371607
],
[
7.28220930735,
10.14524382015,
7.21452740825
],
[
11.5498339937,
0.0173887216,
2.8020583706999997
],
[
0.039043692049999995,
0.09791561385000001,
8.584039535699999
],
[
11.51421255005,
5.78215458975,
2.7868894859
],
[
11.481076861150001,
5.79676851535,
8.66872862195
],
[
5.813891319,
0.0304533861,
2.95466058905
],
[
5.87797754495,
0.1452605706,
8.7532789684
],
[
5.9448154436,
5.880255190000001,
3.01253820895
],
[
5.6467329833,
5.93599390465,
8.5641534977
],
[
1.39783816995,
1.4471717305,
4.3447524535
],
[
1.48674725845,
1.3804378867,
10.19246159875
],
[
1.3862649583,
7.2087118983,
4.2477039634
],
[
1.5343696948,
7.22581157865,
10.13733565155
],
[
7.36538381745,
1.5159173014000002,
4.363597943
],
[
7.1311679117499995,
1.3836057788,
10.3663603764
],
[
7.3985541913,
7.27973511425,
4.51347161195
],
[
7.132451254899999,
7.3432779426499994,
10.0950315742
],
[
0.03423404565,
2.8457151611,
11.4773193249
],
[
11.50426953105,
2.748204205,
5.851050462100001
],
[
0.0364423208,
8.653166641050001,
11.4480683504
],
[
11.54887437675,
8.685897672200001,
5.8383095238
],
[
5.6045329608,
2.96060327715,
0.11046000410000001
],
[
5.78331075475,
3.0656639907,
5.76222230515
],
[
5.6528144112,
8.7773965703,
11.5145015913
],
[
5.7703963917,
8.8367540814,
5.73801221005
]
] |
[
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
] |
[
"train_Snapshot_44000_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_4902303891959537439729939
|
490230389195953743972993918945330130246844951586590776853795047630701402786354105409056024475109090788252677766771686345657032603835306013730197132419087
| 2025-04-16T20:04:32
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -277.652147
|
[
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
],
[
0,
-1.41929928,
0
]
] |
[
[
0.01499112617684254,
0.07912521633020698,
0
],
[
0,
0.021451532330336198,
0
],
[
0,
0,
0.040641644400906736
]
] | true
| null | null | null | null | null | 1.419299
| 1.419299
| null |
CO_9924767736133862418112194
|
9924767736133862418112194380819358094012070319100627466600836604845705949379245838003079504674563914253236107265628714913488588776761813580339097760947009
|
9391887395627177296319122774324406759032974221114030580981770478690730900469490550782551052403620218459900215663291744532668385571052197127966060954120676
|
[
[
11.508314,
0,
0
],
[
0,
11.508314,
0
],
[
-1.84133,
0,
11.360052
]
] |
[
[
3.6251190000000006,
4.31561775,
4.2600195
],
[
2.704454,
4.31561775,
9.9400455
],
[
3.6251190000000006,
10.06977475,
4.2600195
],
[
2.704454,
10.06977475,
9.9400455
],
[
9.379276,
4.31561775,
4.2600195
],
[
8.458611000000001,
4.31561775,
9.9400455
],
[
9.379276,
10.06977475,
4.2600195
],
[
8.458611000000001,
10.06977475,
9.9400455
],
[
2.8770785,
0,
0
],
[
1.9564135,
0,
5.680026
],
[
2.8770785,
5.754157,
0
],
[
1.9564135,
5.754157,
5.680026
],
[
8.6312355,
0,
0
],
[
7.710570500000001,
0,
5.680026
],
[
8.6312355,
5.754157,
0
],
[
7.710570500000001,
5.754157,
5.680026
],
[
4.0854515000000005,
1.43853925,
1.4200065
],
[
3.1647865000000004,
1.43853925,
7.100032499999999
],
[
4.0854515000000005,
7.19269625,
1.4200065
],
[
3.1647865000000004,
7.19269625,
7.100032499999999
],
[
9.8396085,
1.43853925,
1.4200065
],
[
8.918943500000001,
1.43853925,
7.100032499999999
],
[
9.8396085,
7.19269625,
1.4200065
],
[
8.918943500000001,
7.19269625,
7.100032499999999
],
[
2.4167460000000003,
2.8770785,
2.840013
],
[
1.4960810000000002,
2.8770785,
8.520039
],
[
2.4167460000000003,
8.6312355,
2.840013
],
[
1.4960810000000002,
8.6312355,
8.520039
],
[
8.170903000000001,
2.8770785,
2.840013
],
[
7.250238000000001,
2.8770785,
8.520039
],
[
8.170903000000001,
8.6312355,
2.840013
],
[
7.250238000000001,
8.6312355,
8.520039
],
[
1.2083730000000001,
4.31561775,
1.4200065
],
[
0.2877080000000001,
4.31561775,
7.100032499999999
],
[
1.2083730000000001,
10.06977475,
1.4200065
],
[
0.2877080000000001,
10.06977475,
7.100032499999999
],
[
6.96253,
4.31561775,
1.4200065
],
[
6.041865,
4.31561775,
7.100032499999999
],
[
6.96253,
10.06977475,
1.4200065
],
[
6.041865,
10.06977475,
7.100032499999999
],
[
-0.4603325,
0,
2.840013
],
[
-1.3809974999999999,
0,
8.520039
],
[
-0.4603325,
5.754157,
2.840013
],
[
-1.3809974999999999,
5.754157,
8.520039
],
[
5.2938245,
0,
2.840013
],
[
4.3731595,
0,
8.520039
],
[
5.2938245,
5.754157,
2.840013
],
[
4.3731595,
5.754157,
8.520039
],
[
0.7480405000000001,
1.43853925,
4.2600195
],
[
-0.17262449999999996,
1.43853925,
9.9400455
],
[
0.7480405000000001,
7.19269625,
4.2600195
],
[
-0.17262449999999996,
7.19269625,
9.9400455
],
[
6.5021975,
1.43853925,
4.2600195
],
[
5.5815325,
1.43853925,
9.9400455
],
[
6.5021975,
7.19269625,
4.2600195
],
[
5.5815325,
7.19269625,
9.9400455
],
[
0,
2.8770785,
0
],
[
-0.920665,
2.8770785,
5.680026
],
[
0,
8.6312355,
0
],
[
-0.920665,
8.6312355,
5.680026
],
[
5.754157,
2.8770785,
0
],
[
4.833492000000001,
2.8770785,
5.680026
],
[
5.754157,
8.6312355,
0
],
[
4.833492000000001,
8.6312355,
5.680026
]
] |
[
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
] |
[
"train_Ge_2x2x2_cell_mode_4_strain_-0.08"
] | 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_4930083889680793650860870
|
4930083889680793650860870595844476905151270265310006498885206064116282415607606089995589405238542098404820982056951340782862839056775350883285118553264620
| 2025-04-16T21:43:25
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -255.090193
|
[
[
0.31700089,
-0.41953135,
-0.04075667
],
[
0.26817,
1.51115278,
-1.14566986
],
[
-0.47071783,
0.36324305,
-1.38726908
],
[
-0.21351597,
0.71016823,
-1.19572251
],
[
1.46355658,
-0.57376288,
-0.9722533
],
[
-0.1400043,
1.15732269,
-0.43465704
],
[
-0.45292214,
-0.58543121,
1.23328854
],
[
-0.12190912,
-0.34832101,
-0.12353126
],
[
-0.38281183,
0.24889119,
0.12373749
],
[
0.79252195,
0.35688901,
-0.13904965
],
[
0.3200112,
-0.52665076,
0.0718631
],
[
-0.36688891,
0.04191068,
0.16618215
],
[
0.06985604,
0.61366027,
1.30813253
],
[
-0.0993598,
0.40148142,
0.22877688
],
[
-0.25182962,
-0.07923173,
0.28674554
],
[
-0.93252478,
-1.68386525,
-0.83490592
],
[
0.54216508,
-0.53361535,
0.19052446
],
[
0.91893035,
-0.53575515,
0.1701047
],
[
-1.40993037,
-0.23241363,
-0.16976598
],
[
-0.86305107,
0.13494454,
-0.21330938
],
[
1.32762108,
1.45425219,
1.00590586
],
[
-0.22133178,
-0.00938572,
-0.22460427
],
[
0.02417613,
0.32923812,
-0.26721875
],
[
0.13857729,
0.20017885,
-0.45897471
],
[
-0.11320968,
0.45956641,
0.88109951
],
[
0.08722248,
0.04784563,
-0.10220562
],
[
-0.26219878,
0.04392561,
-0.3954439
],
[
-0.05371116,
0.5940772,
-0.92905119
],
[
0.03442453,
0.61023005,
0.25780774
],
[
0.12025724,
0.03117377,
0.32234419
],
[
0.27813632,
-0.66468178,
0.64639478
],
[
0.18490098,
-0.47041994,
1.0758363
],
[
0.53211692,
-0.26301567,
1.01674357
],
[
0.23710659,
0.79406638,
-0.06899582
],
[
-1.25013934,
0.68826169,
0.78801143
],
[
1.28820282,
-1.32421922,
0.57063148
],
[
-0.83147319,
-0.75780277,
0.88889144
],
[
0.57030183,
0.33392532,
0.20830333
],
[
0.15322682,
0.17470957,
0.66579635
],
[
-0.52476529,
-0.3342727,
0.5349238
],
[
0.43377642,
-0.67831121,
-0.24917047
],
[
-0.20763405,
0.1608172,
-0.2045309
],
[
0.86020834,
-0.12798944,
0.82902937
],
[
0.16048484,
0.07046446,
-0.31181205
],
[
0.04079953,
-0.35007029,
0.4172922
],
[
-0.69062612,
-1.60942381,
1.01622163
],
[
0.16772437,
0.05764475,
-1.03564239
],
[
0.62790404,
0.90530746,
-0.31513101
],
[
0.24613475,
0.1162641,
0.17798168
],
[
-0.0788086,
-0.2188318,
-0.59791852
],
[
-0.11120365,
-0.49022738,
-0.39182368
],
[
-0.29260902,
-0.75580774,
0.28834101
],
[
-0.08354748,
0.00122657,
-0.36766635
],
[
0.40170339,
-1.13601624,
-0.44578627
],
[
-0.40254289,
-0.43492093,
-0.41297172
],
[
-0.50201259,
-0.17280858,
-0.07226229
],
[
0.0564464,
-0.23973215,
-0.59857995
],
[
-0.40602798,
1.52429266,
-0.73415804
],
[
-0.24306887,
-0.06901973,
-0.16915417
],
[
0.47708504,
0.45280798,
-0.55024505
],
[
-0.244989,
-0.04752533,
-0.52549226
],
[
-1.10603255,
0.86924084,
-0.04290747
],
[
-0.03568864,
-0.17588229,
0.19288847
],
[
0.22633615,
0.38976239,
0.56483796
]
] |
[
[
-0.00511348644939608,
-0.002020017698413291,
-0.00034814077471776323
],
[
0,
0.0010813666592731249,
-0.0030497251904476174
],
[
0,
0,
-0.0023354300901804797
]
] | true
| null | null | null | null | null | 2.21117
| 0.925941
| null |
CO_3973215619352884822211291
|
3973215619352884822211291333931206923460217691801611726478962328612666575252502909276704543510819328038370456609963586811290306605346070312342376273068513
|
10591751002965952080675176261306890181290217906374412197960570781333488878814477648721684072388707608969104574751028488490521828138183688859192526248828240
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
10.15842410115,
6.211103366400001,
3.2343253409
],
[
3.0353493444,
5.862392440750001,
0.56727235725
],
[
5.6112618411,
9.26073134855,
5.9470121571
],
[
8.0645977245,
5.10142776105,
2.3453038258000003
],
[
1.10523593175,
10.15444689355,
5.6184531874
],
[
5.07171432055,
0.63137014485,
7.0769322116
],
[
6.7000224216,
3.9327183708,
3.9569053426
],
[
6.85398891465,
8.42924060385,
2.10545739655
],
[
4.9577973831,
10.17932756435,
1.5061130221999999
],
[
0.5026311721,
0.5859675453,
10.8794201568
],
[
11.25668835795,
4.5384794609000005,
1.6523100864500002
],
[
8.9268193349,
10.4818150133,
8.76730324985
],
[
9.05058679815,
1.3920226599999999,
3.40838598165
],
[
0.19497566560000001,
3.8241776006,
9.9031081842
],
[
6.076918856500001,
1.1337122757,
0.8359188566500001
],
[
10.6384753708,
8.89762616865,
7.6982552826
],
[
9.32112940815,
5.2218654691,
11.15834496305
],
[
9.8633592315,
10.5960672386,
3.4313821035
],
[
11.3871615782,
4.61169939035,
6.7098729474
],
[
8.40029023225,
6.7001264764499995,
9.30376380985
],
[
0.6137848752,
10.66339072655,
8.17190139815
],
[
1.18445635755,
7.1784434986,
6.1016839108
],
[
3.77951494665,
11.418724882700001,
4.22167868925
],
[
4.00293227125,
6.89371474405,
5.915830387050001
],
[
9.7916538782,
8.1958918219,
4.5722972871500005
],
[
6.4641416383,
3.56823735455,
8.972210372800001
],
[
10.96091822765,
8.8410087686,
1.67559524955
],
[
2.7154038039499997,
8.73192460085,
7.6594312619
],
[
6.7388464423,
6.572543668700001,
4.47388452235
],
[
8.62761539455,
2.1987367887500002,
9.4890623744
],
[
4.9042900669,
10.1089980474,
8.31727758525
],
[
2.83448879895,
3.78402399015,
9.1374957212
],
[
6.977143610450001,
8.11284448995,
7.6064326583
],
[
8.73634115115,
5.3743867559,
6.0888967259
],
[
1.2896211259500001,
8.5104843184,
9.8614399976
],
[
2.976893642,
6.81343064645,
9.457475946599999
],
[
7.336387199250001,
10.8160623148,
3.6304274699000003
],
[
10.73137322855,
6.157850406500001,
8.676347749300001
],
[
4.913470017000001,
5.5254743981,
7.9215338674
],
[
6.267547341699999,
1.45869869555,
4.35593256905
],
[
2.27809595435,
3.1994554044999997,
5.0595977113499995
],
[
6.2578124324,
7.72132077435,
10.58336098525
],
[
0.8785813451500001,
8.150281112650001,
3.5605719806000002
],
[
1.94701654495,
1.6928336697,
7.3714421220499995
],
[
3.80636109795,
9.4998147089,
10.57730268065
],
[
2.36448460315,
4.230569598100001,
2.14728744625
],
[
7.931719681050001,
10.7441719751,
1.17266347455
],
[
2.2530881054,
4.72872641165,
6.9629574659
],
[
3.0302737800500004,
0.5687175635,
9.4700781451
],
[
0.61739211,
2.07192861155,
3.5829784583000004
],
[
4.730032878099999,
3.4252313057,
11.29507303595
],
[
8.2202175335,
3.0168044578,
6.70347935495
],
[
3.566075326,
7.2857587339,
2.92908621925
],
[
10.09471940965,
0.8363119527499999,
0.91449183005
],
[
10.64496145645,
10.0600691446,
10.86701450635
],
[
2.20333832545,
10.45086447625,
0.9964754902
],
[
10.80180680035,
2.23605779495,
8.09700502945
],
[
9.1438546287,
2.93100545315,
1.48140577615
],
[
0.4565233119,
6.7053176573,
0.2946370886
],
[
5.31929549365,
4.8974918167,
1.83482229335
],
[
6.3405475998,
0.85982834885,
9.8152627675
],
[
10.67585418525,
11.484048205199999,
6.0102312593
],
[
4.1746343354,
4.8789353684500005,
4.163546713050001
],
[
3.2119651098,
1.18767049625,
1.6693519585499998
]
] |
[
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
] |
[
"train_Snapshot_32000_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_1004639545600511071655797
|
10046395456005110716557978587513680150262927091786534304274506246322103064393756589010777148165021524736430720930658455683637883843868421449112519473677973
| 2025-04-16T20:04:36
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -249.013322
|
[
[
-0.11491211,
-0.04880807,
-0.20738118
],
[
0.49011894,
-0.15469308,
0.16807104
],
[
-0.29359182,
0.49061248,
-0.27207673
],
[
-1.51816675,
0.09558275,
0.49889273
],
[
0.72703543,
-1.03590403,
0.91806926
],
[
-1.27105086,
0.33251626,
-2.09789763
],
[
-0.21187469,
0.1622974,
-0.07185793
],
[
0.3806035,
-0.22807268,
1.80200755
],
[
0.76447677,
-0.93531038,
0.57924219
],
[
-0.33461103,
-0.00922925,
0.43614288
],
[
0.58988799,
0.00529945,
-0.80424313
],
[
0.36344733,
-0.18566935,
-0.13549562
],
[
-0.42815113,
-0.24623325,
0.5185313
],
[
0.7642419,
-1.06259276,
0.97197059
],
[
0.89352087,
1.22596404,
-0.89346873
],
[
0.34534014,
-0.04625155,
-0.64578617
],
[
-0.03485332,
0.53701982,
-0.10841623
],
[
-0.35121762,
-0.43878689,
0.67084966
],
[
0.07245304,
0.2011357,
-0.11180757
],
[
0.56419318,
0.29944132,
1.38798507
],
[
0.24582269,
-0.59914293,
-0.74826043
],
[
-0.12175745,
-0.16890557,
0.59504669
],
[
-0.29393258,
-0.05386098,
-1.76276211
],
[
2.94560529,
0.43069185,
1.00996546
],
[
0.18084883,
1.31988947,
-0.03944464
],
[
-0.08877642,
0.16150754,
0.4233541
],
[
-1.02578255,
-1.2650331,
1.5830188
],
[
0.43194533,
-1.34720508,
0.49739023
],
[
-0.24833459,
0.03945244,
0.14331378
],
[
0.14171525,
0.44332811,
-0.72379229
],
[
1.58384444,
0.49556359,
-2.82106968
],
[
-0.38966084,
-0.26921172,
-0.3753922
],
[
-0.13887486,
2.59629798,
-2.04286298
],
[
0.09934205,
0.19376348,
-0.09836347
],
[
-0.258181,
0.41445764,
0.34371504
],
[
-1.31534952,
0.79158512,
-0.49913177
],
[
0.14997606,
0.5592178,
-0.77635814
],
[
-2.57592624,
-1.30438881,
-1.05229715
],
[
-0.32140483,
1.38143014,
-0.91703849
],
[
-0.44290497,
-0.18079267,
0.11070973
],
[
-1.1134863,
0.67954867,
-0.06846059
],
[
-1.12200938,
-0.28956085,
2.44182877
],
[
1.55403522,
0.53868511,
-2.16034975
],
[
0.37262758,
-0.01064037,
0.01665873
],
[
0.45151221,
-0.56399984,
1.96251417
],
[
-0.92479429,
-2.1328358,
0.53280949
],
[
-0.108397,
0.23594004,
0.02186372
],
[
-1.14562342,
-0.21765898,
0.00917378
],
[
-0.44595268,
-0.22721208,
1.6443745
],
[
0.92300499,
0.59220608,
0.41765573
],
[
-0.77328936,
-0.18301589,
0.13351066
],
[
0.4252225,
-0.71872975,
-0.05970154
],
[
-0.10838656,
-0.35824177,
-0.18791041
],
[
-0.0079576,
0.67292231,
0.03562482
],
[
-0.27850956,
0.10574778,
0.05375412
],
[
0.31949137,
-0.17303554,
-0.46357404
],
[
0.31656858,
0.2222284,
0.21805968
],
[
-0.01658374,
0.10225883,
-1.04986877
],
[
0.0753285,
1.50857273,
-0.73160381
],
[
-0.19232688,
0.04789816,
0.24431876
],
[
1.51438302,
-0.57085941,
-0.10426322
],
[
0.39559061,
-1.46026379,
0.79919454
],
[
-0.06555166,
-0.39691627,
0.84131881
]
] |
[
[
-0.003997295439751308,
-0.007136017041798543,
-0.003258309372529324
],
[
0,
0.0001632524008928542,
-0.0009274603440774412
],
[
0,
0,
0.005550447987163639
]
] | true
| null | null | null | null | null | 3.30656
| 1.221255
| null |
CO_8485922024429318379935518
|
8485922024429318379935518264213470534561514025512911618527011407750512843468677128577976359131332931234058241897466605191677122038651929829034380037979839
|
10142009208390062160386738552845798913820244422712548516884797169000272018071025583182323385840707004734382808982664536033985476462023741947315276727866038
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
0.07711620549999999,
5.790976128700001,
5.8350260152
],
[
4.1714664433,
9.03960323065,
3.548964084
],
[
0.6746685241,
6.95263291245,
0.6312545283500001
],
[
1.1458982548,
4.61831265415,
9.1386750095
],
[
3.2310187089999998,
11.4771805851,
11.492869744150001
],
[
6.97020662045,
0.46162199955,
10.15063154905
],
[
10.36984043305,
6.41758287375,
9.8795686648
],
[
5.78150713735,
3.6041131545000002,
2.0655003341500002
],
[
5.87598894115,
10.67178448445,
5.3306605955999995
],
[
6.11589317865,
2.17401798105,
8.0912126428
],
[
11.189885144249999,
4.0998998298,
0.356792519
],
[
8.44917288845,
10.37354016105,
3.26939182535
],
[
2.21191706975,
2.84503302375,
1.4582593528499999
],
[
0.6835016247,
5.0551002295,
2.38536494305
],
[
8.5194330355,
5.57781398765,
7.6497194759
],
[
6.2278677588999996,
7.1396194779,
0.799141248
],
[
4.56723328445,
6.93441175205,
10.324969669400001
],
[
9.1238992208,
9.00780869315,
11.08633900685
],
[
11.1707274902,
2.1824001773000004,
5.09044419355
],
[
1.3944737298,
7.844579525,
9.77742148705
],
[
10.52034999275,
0.393789799,
7.55474052115
],
[
6.01172271215,
6.2857685021,
3.15939428725
],
[
0.88433904685,
7.751034214850001,
7.471901298900001
],
[
9.246256162749999,
9.021624864900001,
5.943023387849999
],
[
3.1899517282,
5.849501201,
8.18924387315
],
[
3.01707037575,
9.176007577350001,
6.1118119162
],
[
7.433296949550001,
4.24415453685,
9.2363478287
],
[
3.3452015644,
6.83389476695,
2.18070061475
],
[
11.46195389205,
10.9929093132,
4.0749497891
],
[
5.1105267796,
10.5319463277,
1.6908219426000002
],
[
11.2962407626,
1.15434982095,
0.1963861869
],
[
7.5565557002,
8.1364186943,
9.2254567544
],
[
3.7634211298499998,
4.26697723395,
3.8242700938
],
[
8.5822821649,
5.9584350673,
0.36973000535
],
[
10.972213959700001,
7.14612868685,
3.0755838863999996
],
[
3.1734185687000003,
4.71059774445,
0.10959288034999999
],
[
7.4743523687,
1.5497466893,
3.2194339356999997
],
[
7.24262221775,
8.563633223450001,
4.9829092869
],
[
2.6657002706,
8.8084280389,
0.9724619431500001
],
[
2.6147365174,
11.219691077950001,
4.24963475895
],
[
9.18421634885,
2.9679564865500003,
11.03472780125
],
[
10.345006008850001,
0.8683724082,
2.21339696095
],
[
5.4919571747500004,
4.269717345,
11.409972713650001
],
[
1.5055811863000002,
10.56107012405,
8.76385787815
],
[
7.703666134800001,
11.52465272,
0.75230500385
],
[
3.7592242509,
2.30882682005,
4.9513459824
],
[
7.6749701195,
10.3354676476,
7.613115292
],
[
1.9227486416000001,
1.39411531865,
10.06539906525
],
[
4.3190162206,
0.5586358047,
6.528262549200001
],
[
4.1550142153500005,
4.27710523935,
6.45180535775
],
[
1.8184625586,
7.931546256300001,
4.0904424001
],
[
9.46026230425,
0.81247183045,
9.83786579325
],
[
4.30829857105,
9.985588995299999,
9.71235252085
],
[
10.50488050505,
2.9251899432000004,
8.128325539299999
],
[
1.56555146485,
3.5581787190500003,
6.5174755297499996
],
[
10.56023768525,
9.705773942,
9.138559393
],
[
6.09360231745,
6.74743674825,
7.16323992885
],
[
5.1350143543,
0.72106542555,
3.6527992626500003
],
[
8.8124977397,
6.32143619235,
4.405682349
],
[
9.53407187785,
3.48263489795,
2.4900556838
],
[
3.2164857149499997,
3.2441296201000003,
8.9539660891
],
[
9.05273726505,
4.1289195713,
5.2581459268
],
[
9.006652528150001,
0.69858957795,
5.0775992004
]
] |
[
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
] |
[
"train_Snapshot_40_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_4968143483044497122355005
|
4968143483044497122355005619612726809187841164220025084922505101187434732039682514917137896618045057362627360207048146629363313690923412792690357484782699
| 2025-04-16T15:45:08
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -287.131668
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.01164225721923604,
0,
0
],
[
0,
0.019879126911798713,
0
],
[
0,
0,
0.01164225721923604
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8265165664761058117154352
|
8265165664761058117154352543461200900649162827384018755947142507546304052635247044669847980315708343592817775321387724483917289850424721380702898266215638
|
11441256289568805997163350902052971188508174630357457138077692374306356507674009312166403091731939763283717133046119497534944927649026920586518402143497862
|
[
[
11.508314,
0,
0
],
[
0,
11.275799,
0
],
[
0,
0,
11.508314
]
] |
[
[
4.31561775,
4.228424625,
4.31561775
],
[
4.31561775,
4.228424625,
10.06977475
],
[
4.31561775,
9.866324124999998,
4.31561775
],
[
4.31561775,
9.866324124999998,
10.06977475
],
[
10.06977475,
4.228424625,
4.31561775
],
[
10.06977475,
4.228424625,
10.06977475
],
[
10.06977475,
9.866324124999998,
4.31561775
],
[
10.06977475,
9.866324124999998,
10.06977475
],
[
2.8770785,
0,
0
],
[
2.8770785,
0,
5.754157
],
[
2.8770785,
5.6378995,
0
],
[
2.8770785,
5.6378995,
5.754157
],
[
8.6312355,
0,
0
],
[
8.6312355,
0,
5.754157
],
[
8.6312355,
5.6378995,
0
],
[
8.6312355,
5.6378995,
5.754157
],
[
4.31561775,
1.409474875,
1.43853925
],
[
4.31561775,
1.409474875,
7.19269625
],
[
4.31561775,
7.0473743749999995,
1.43853925
],
[
4.31561775,
7.0473743749999995,
7.19269625
],
[
10.06977475,
1.409474875,
1.43853925
],
[
10.06977475,
1.409474875,
7.19269625
],
[
10.06977475,
7.0473743749999995,
1.43853925
],
[
10.06977475,
7.0473743749999995,
7.19269625
],
[
2.8770785,
2.81894975,
2.8770785
],
[
2.8770785,
2.81894975,
8.6312355
],
[
2.8770785,
8.45684925,
2.8770785
],
[
2.8770785,
8.45684925,
8.6312355
],
[
8.6312355,
2.81894975,
2.8770785
],
[
8.6312355,
2.81894975,
8.6312355
],
[
8.6312355,
8.45684925,
2.8770785
],
[
8.6312355,
8.45684925,
8.6312355
],
[
1.43853925,
4.228424625,
1.43853925
],
[
1.43853925,
4.228424625,
7.19269625
],
[
1.43853925,
9.866324124999998,
1.43853925
],
[
1.43853925,
9.866324124999998,
7.19269625
],
[
7.19269625,
4.228424625,
1.43853925
],
[
7.19269625,
4.228424625,
7.19269625
],
[
7.19269625,
9.866324124999998,
1.43853925
],
[
7.19269625,
9.866324124999998,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
0,
5.6378995,
2.8770785
],
[
0,
5.6378995,
8.6312355
],
[
5.754157,
0,
2.8770785
],
[
5.754157,
0,
8.6312355
],
[
5.754157,
5.6378995,
2.8770785
],
[
5.754157,
5.6378995,
8.6312355
],
[
1.43853925,
1.409474875,
4.31561775
],
[
1.43853925,
1.409474875,
10.06977475
],
[
1.43853925,
7.0473743749999995,
4.31561775
],
[
1.43853925,
7.0473743749999995,
10.06977475
],
[
7.19269625,
1.409474875,
4.31561775
],
[
7.19269625,
1.409474875,
10.06977475
],
[
7.19269625,
7.0473743749999995,
4.31561775
],
[
7.19269625,
7.0473743749999995,
10.06977475
],
[
0,
2.81894975,
0
],
[
0,
2.81894975,
5.754157
],
[
0,
8.45684925,
0
],
[
0,
8.45684925,
5.754157
],
[
5.754157,
2.81894975,
0
],
[
5.754157,
2.81894975,
5.754157
],
[
5.754157,
8.45684925,
0
],
[
5.754157,
8.45684925,
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
] |
[
"train_Ge_2x2x2_cell_mode_1_strain_-0.02"
] | 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_4442821332883226405552516
|
4442821332883226405552516748152190772291913140392176631208545082448476181685059915940295660200843091865382277253223732354595832826242189148226160963879930
| 2025-04-16T16:28:43
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -282.787604
|
[
[
-0.39529469,
-0.75373523,
0.91948043
],
[
-1.43136771,
-0.93232277,
0.28056086
],
[
-0.75290351,
0.1838517,
-0.47666113
],
[
-1.23825178,
0.61258139,
-0.34101079
],
[
-1.68918291,
1.24261239,
-1.07263435
],
[
0.93946997,
-0.43075848,
-0.92153577
],
[
0.15811509,
0.10492986,
0.4575329
],
[
0.3894825,
-0.45671621,
0.80322708
],
[
1.00521592,
-0.95322838,
0.46016035
],
[
-0.22891113,
-0.89237962,
-0.37055153
],
[
-0.30510617,
0.34163433,
-0.56989122
],
[
0.22857862,
-0.41085141,
-1.1526755
],
[
-0.3843447,
0.23913699,
0.17755788
],
[
0.62974713,
0.10202586,
-0.66578273
],
[
-0.62959577,
0.70017215,
1.11207449
],
[
-0.67859452,
-1.20321688,
-0.65447545
],
[
-0.81322773,
-0.14207338,
-1.48154704
],
[
-0.04545035,
-0.49403611,
1.0329356
],
[
0.10885684,
0.76230963,
0.49303326
],
[
0.3253137,
0.80721828,
-0.72332952
],
[
-0.20227286,
0.69866643,
-0.06399929
],
[
0.79281911,
0.54618409,
-0.52507887
],
[
1.05685757,
-0.68600346,
-0.24514003
],
[
-0.38323733,
0.81128448,
-0.13005911
],
[
0.85885153,
0.62526909,
1.05802531
],
[
0.60692131,
0.3787687,
0.70931993
],
[
0.8135029,
-0.06185257,
-0.31513693
],
[
-0.15151467,
1.62505541,
0.70506434
],
[
0.62987684,
-0.63414915,
-0.33435925
],
[
-0.04488234,
-0.82525052,
0.42361749
],
[
-0.56255399,
0.22821722,
0.27468865
],
[
0.22556675,
0.48364744,
-0.22149196
],
[
0.00519596,
0.02463585,
-0.74280948
],
[
-0.39790523,
-0.26346365,
-0.86107176
],
[
0.31738552,
1.48253283,
0.4337429
],
[
1.29651169,
1.52935385,
0.86000976
],
[
0.68691057,
-0.57607877,
-0.59815135
],
[
-1.11683537,
1.29184869,
-0.72340567
],
[
-0.1743089,
-0.05663097,
-0.89139487
],
[
-0.39776044,
-0.2962361,
0.29189512
],
[
0.1365027,
0.49519168,
0.00083134
],
[
0.06824922,
-0.70487109,
-0.06922467
],
[
-0.13915384,
0.57290226,
-0.04412151
],
[
0.54820458,
-1.61854354,
1.55791086
],
[
-0.06347866,
0.04752683,
0.15900105
],
[
-0.3489069,
0.14794512,
-0.63640905
],
[
-0.20428515,
0.88638733,
0.38774499
],
[
1.31851471,
-1.3010445,
-0.21170096
],
[
-0.01298106,
-1.34602297,
-0.24001287
],
[
-0.01153308,
-0.27673402,
0.15755935
],
[
-0.02276911,
-0.21601537,
0.27374258
],
[
0.73422891,
-0.62270467,
0.35424941
],
[
-0.35934457,
0.29473661,
0.70857529
],
[
0.54196172,
0.61879104,
0.97272034
],
[
-0.35902506,
-0.91172588,
0.11076986
],
[
0.02073044,
0.19288447,
-0.11241905
],
[
-0.17502579,
0.18769293,
-0.27251752
],
[
0.35777672,
-0.6157086,
1.40813334
],
[
-1.74011824,
0.45520614,
-0.36774911
],
[
-0.94473526,
-0.88122666,
-0.82482873
],
[
0.48266359,
-0.36026028,
0.39328908
],
[
0.48121604,
0.50840346,
-1.59030233
],
[
0.65796362,
-0.58740965,
1.25834653
],
[
-0.01833294,
0.28164639,
0.21567903
]
] |
[
[
0.00365876505367616,
-0.0010812898824693674,
0.0015888044095469054
],
[
0,
0.002325747799352734,
-0.0010507299870343983
],
[
0,
0,
0.00370018171719411
]
] | true
| null | null | null | null | null | 2.355413
| 1.100569
| null |
CO_1198809380996253074760029
|
11988093809962530747600293392193619691817867505975887988419541761370664566260653697155805113838802908332867611585555268632911004677705391340998113724633971
|
1868171828831264956177088376187993264830696888130842420769744448807817322613380503803031588359130928774535375326742509646810049133516830547659205183540135
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.30205528005,
4.4378468593000004,
4.2177592899
],
[
4.593616969749999,
4.45661141725,
10.03961658575
],
[
4.42821600485,
10.0809494845,
4.5218075616
],
[
4.2579475853,
10.03873790035,
10.02084046615
],
[
10.34849762715,
4.27858513055,
4.5589435814
],
[
10.14337083285,
4.4578253905,
10.2213541621
],
[
10.0362752689,
10.29575337985,
4.28737198455
],
[
10.22416364305,
10.1258086865,
10.019094657
],
[
2.7403885296,
0.1169576514,
11.50974975315
],
[
2.8435415709,
0.09514081785,
5.819637459050001
],
[
2.9026562873499997,
5.58419601845,
11.53500039675
],
[
2.6527974692000003,
5.701003368399999,
5.817498553799999
],
[
8.7190333611,
11.47499543325,
11.486279603649999
],
[
8.4219914493,
11.5508976655,
5.841916758599999
],
[
8.543134418000001,
5.668122035800001,
11.47134195185
],
[
8.828591556500001,
5.943994566450001,
5.8260888597500005
],
[
4.469456410399999,
1.351325652,
1.6025140599
],
[
4.35290341675,
1.4825272562,
7.1181379322
],
[
4.295152975,
7.117143630299999,
1.3279017491
],
[
4.2757525263,
6.9306310925000005,
7.1081717899
],
[
10.063491393,
1.30391132535,
1.5471106331
],
[
9.8999634154,
1.3184905660000001,
7.33164692275
],
[
9.98990149075,
7.2001447156500005,
1.3257397205500001
],
[
10.1545740717,
7.4826536334,
7.081556871600001
],
[
2.8560975228000003,
2.8056424822,
2.73327811485
],
[
2.9661759924499997,
2.9357110446999997,
8.6109550569
],
[
2.9436423366,
8.621661144800001,
2.9732517222499997
],
[
2.92016062545,
8.344100613250001,
8.50332765705
],
[
8.6782669832,
3.0539173542999998,
3.0222153100000004
],
[
8.75493228435,
2.96178256545,
8.80282063865
],
[
8.842615837950001,
8.733127012450002,
2.8034226454
],
[
8.68750474155,
8.639997921700001,
8.72755429715
],
[
1.41078721795,
4.33345672145,
1.5441624123500002
],
[
1.3445620867499999,
4.3496545931,
7.432753552
],
[
1.5218253045499999,
9.8682151245,
1.38162873665
],
[
1.3923463861999998,
9.97704493595,
7.2381016126
],
[
7.11357108045,
4.29206601445,
1.47118527755
],
[
7.44899767025,
4.39260612285,
7.41054362235
],
[
7.2586119797,
10.12776260535,
1.5139286976000002
],
[
7.189924217050001,
9.98243266485,
7.23445969285
],
[
0.11999836535,
11.460138713,
2.85659467375
],
[
0.053067973500000004,
0.12580231365,
8.65561771085
],
[
11.4882103992,
5.74379303505,
2.9130502107000003
],
[
11.3788603135,
6.03047570845,
8.45879218125
],
[
5.88183913605,
11.4949624028,
3.0419163616000002
],
[
5.72725987555,
11.457167368950001,
8.62669046255
],
[
5.83408952155,
5.7990461604000005,
2.8268696716
],
[
5.80046824335,
6.067831399599999,
8.70477784665
],
[
1.45065178715,
1.61448036765,
4.341203026950001
],
[
1.40694875015,
1.6780231960499998,
10.0911931064
],
[
1.3630260418,
7.2823133622,
4.3051653639
],
[
1.4175970298,
7.08929161545,
9.99161261495
],
[
7.190028271900001,
1.580015089,
4.364800354600001
],
[
7.189484874350001,
1.3091949994,
9.9658185738
],
[
7.393894846349999,
7.3295773874,
4.2241875673000004
],
[
7.20865409005,
7.34762512305,
10.234522881450001
],
[
11.49185231895,
2.8832905236,
0.160244469
],
[
11.52829463975,
2.78486619715,
5.8915740453500005
],
[
0.19057067695000002,
8.4863435932,
11.5197043338
],
[
0.039760514350000005,
8.9283223494,
5.6574043862500005
],
[
5.75052191535,
2.80502971475,
11.48364354745
],
[
5.7807325068,
3.0607849744,
6.013630384400001
],
[
5.65791309885,
8.8062313254,
11.512859837
],
[
5.811578989,
8.45638735805,
5.7751597915
]
] |
[
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
] |
[
"train_Snapshot_36000_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_1015001060797371655615218
|
10150010607973716556152184455744666069022951169995514854465094967303357094058531880578993473291101789450521318506312764833918288442429543238298450621264186
| 2025-04-16T21:52:07
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -249.858546
|
[
[
0.20548658,
-0.26963265,
-1.69894913
],
[
-0.21924485,
-0.19562266,
0.22387098
],
[
0.59662818,
1.68403632,
-1.34441825
],
[
1.07074962,
0.48230065,
-0.27070063
],
[
-0.9021096,
-1.8952027,
0.30367686
],
[
-1.5730644,
-2.57189063,
-0.57520211
],
[
-1.48862447,
1.80246845,
0.02157797
],
[
0.87969312,
-0.55563398,
0.59185348
],
[
-0.12586821,
0.25205964,
-0.46019232
],
[
-0.77849126,
2.07623236,
-0.23733267
],
[
-0.46782797,
-0.24123982,
1.5704788
],
[
-0.27738566,
-0.40707525,
-0.54873932
],
[
-0.10295276,
-0.11358297,
0.11131337
],
[
1.96856023,
0.73146563,
-1.50738418
],
[
-0.0393743,
0.46163165,
0.3575787
],
[
-0.19038158,
0.07924268,
-0.08080484
],
[
-0.12065976,
0.23842299,
-0.05722048
],
[
0.68761391,
1.20652747,
1.3726927
],
[
0.09628764,
1.58174278,
-0.81207933
],
[
0.06764502,
0.29832917,
0.26687739
],
[
-0.30672817,
-0.35483715,
0.2475213
],
[
0.36537847,
-0.07726563,
0.28706897
],
[
-0.16568666,
0.54311681,
0.60938551
],
[
-0.06686842,
0.12013325,
-0.00644479
],
[
-0.7376328,
-0.02248874,
0.23666466
],
[
-0.24982993,
0.16925887,
0.22496144
],
[
-0.09993785,
-0.16893252,
-0.08975292
],
[
0.40404164,
-0.04358301,
-0.01493099
],
[
0.0759282,
0.56780021,
0.90774794
],
[
-0.97346744,
0.62405291,
-0.0071592
],
[
-0.05748265,
0.72627387,
0.03549015
],
[
0.43069058,
-0.19171779,
0.31315764
],
[
0.1348643,
-2.12948133,
-0.79249939
],
[
0.62589614,
-2.15203436,
0.04480995
],
[
-0.51140598,
-1.00901835,
0.05234048
],
[
0.03235818,
0.14434364,
0.40634635
],
[
0.56994001,
0.26069639,
-0.5180371
],
[
-0.65568044,
0.12348842,
-0.51817001
],
[
0.4843585,
0.14861976,
-0.22055811
],
[
-0.12850492,
-0.28922666,
0.14619636
],
[
0.59427509,
-0.05871698,
0.86599479
],
[
0.01269353,
-0.28865658,
-0.1098601
],
[
-0.01203808,
1.02408267,
-0.0184794
],
[
-0.01814438,
-0.12743144,
-0.0248554
],
[
0.43752915,
-0.68246147,
-0.18432474
],
[
-0.73606995,
1.15645489,
0.95961255
],
[
0.43584755,
0.17957641,
0.13391773
],
[
-0.49906299,
0.71142016,
0.35626751
],
[
-0.50839078,
0.19126293,
-0.22302116
],
[
1.56523793,
0.58671541,
0.32474983
],
[
-0.52458597,
-0.19984284,
0.13563447
],
[
1.20153083,
-2.03612034,
0.18709107
],
[
0.53604913,
0.34108453,
-0.08647079
],
[
-0.33470473,
0.34482149,
1.44317769
],
[
-0.02450741,
0.15294237,
-0.01750725
],
[
0.27702922,
-0.10392072,
0.24563677
],
[
-0.1160467,
0.03775613,
-0.21255733
],
[
0.04686393,
-0.95811968,
-0.23793786
],
[
-1.74497211,
-1.42233679,
-0.35764201
],
[
-0.61881852,
0.36948049,
-0.06593749
],
[
0.28836355,
-0.28667114,
-0.11939319
],
[
0.8750166,
-0.70476219,
-1.04367339
],
[
0.40999488,
0.13966494,
-0.52145755
]
] |
[
[
-0.0015486406041557938,
0.004305414659312448,
0.0006045642642796452
],
[
0,
0.007749119428419012,
0.0004197649130993986
],
[
0,
0,
-0.002545532107417455
]
] | true
| null | null | null | null | null | 3.069204
| 1.025423
| null |
CO_2135169302376386764927306
|
213516930237638676492730668540186385329185063182701810695724587748776467363672333873835514642996057353668646921258673591117865117620785945848200290979529
|
6808830922698611022978136441928203965568417872924920151442614557622666068925919567791206082841703215203101028243065236975389184041276675390245539015806756
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
0.80798591025,
8.82513462315,
8.22744356475
],
[
6.0833471339,
7.82958406495,
10.21544615895
],
[
3.2958911271500004,
8.571483583800001,
8.894862934299999
],
[
7.67974508095,
10.027234058600001,
0.061080196950000006
],
[
2.9804777535,
6.607899194400001,
10.19553699765
],
[
4.332612721,
5.3020570735,
1.7214603151
],
[
1.04643337985,
3.3049092141500003,
8.9361842714
],
[
10.66861659235,
5.0343817527,
10.327386054249999
],
[
5.48014116845,
3.75063394495,
4.41480449085
],
[
3.9532981078000002,
7.500077039950001,
6.500549274149999
],
[
0.634965818,
9.21011444485,
10.6322320798
],
[
9.8649778625,
5.63555286775,
6.92002905945
],
[
2.21203268625,
10.6236764588,
6.221381673250001
],
[
6.23525565325,
6.685570359100001,
1.24450756765
],
[
11.2513815606,
6.937406219400001,
0.52844833655
],
[
7.01525080885,
3.79729676435,
1.4185450851
],
[
11.02638028995,
5.7968378852499995,
4.53640992555
],
[
2.799075465,
2.3374419038,
3.57226080875
],
[
1.3740096093,
7.09047090375,
5.832147164349999
],
[
6.5326790995,
8.89390331735,
3.80441874075
],
[
6.997723347450001,
1.84573649095,
5.44053095555
],
[
8.85563425585,
11.373784749150001,
4.88978019615
],
[
0.24858703665,
6.307562212350001,
8.4947835977
],
[
0.60341407515,
3.1274610099499998,
4.9847591508999995
],
[
8.412221855050001,
5.7826401790499995,
11.1291286735
],
[
0.22190274845000002,
3.0682884852499996,
1.2978645824
],
[
8.08655329785,
6.935776026749999,
8.25778133435
],
[
9.0282381287,
8.52823145115,
4.54209825735
],
[
3.9021493682,
8.0998145104,
0.37110584170000005
],
[
5.1957130168,
10.38359879655,
0.04211909095
],
[
9.420201187,
2.06741956805,
0.72680000395
],
[
8.50890037235,
8.16702238185,
1.614237573
],
[
4.7464504211000005,
5.2987273183,
6.4522331388000005
],
[
1.5445439468,
4.94171512795,
6.88698586375
],
[
3.5839033902999997,
2.1727693228500002,
11.309467290199999
],
[
8.4345011546,
5.6524444384,
2.7584940735
],
[
6.88145939505,
6.3476811378499995,
5.3565355683
],
[
1.9931706517499999,
0.8485788634,
1.93101522135
],
[
9.0474998376,
3.01945207565,
6.49580899765
],
[
4.7641166222999995,
11.43383595925,
8.396498011050001
],
[
5.0941786065,
5.88035924485,
8.7931897842
],
[
10.9184291639,
9.276501439150001,
2.39456801645
],
[
0.19743829705,
11.1861044847,
8.8907932335
],
[
2.7740098078,
5.1109892456,
4.1173810446
],
[
9.77779145985,
3.60440219575,
3.6356995823000005
],
[
3.6589963070500002,
9.02073461785,
4.22110060675
],
[
4.70985779885,
11.342441116,
5.74180443125
],
[
6.999422910000001,
9.9509271686,
9.0172776845
],
[
9.567542854600001,
0.11468000635000002,
7.5677242541
],
[
9.4023731227,
3.21863618185,
9.122407767950001
],
[
0.056767701500000003,
10.801587129,
4.67847948075
],
[
2.41829252225,
1.47248018235,
9.01435258705
],
[
4.8662638000500005,
4.160089779700001,
10.6957749082
],
[
4.76944654295,
7.2033010461,
3.0959786370000004
],
[
9.4857557425,
8.1702480822,
10.322472353
],
[
4.6192144628500005,
2.6550866759,
7.9469810590500005
],
[
6.8312009025,
1.3124785079999999,
0.4660038649
],
[
10.0899675715,
11.32506395605,
0.03187546905
],
[
7.5903735264500005,
1.85905551175,
8.63173134195
],
[
11.0963167108,
0.44534319634999997,
2.47970800705
],
[
4.23421151785,
11.5219704172,
3.17895659905
],
[
2.27580674765,
10.8222593592,
0.17850031435
],
[
8.33570685535,
9.25795655255,
7.0436577829
]
] |
[
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
] |
[
"train_Snapshot_31_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_1052228969382620340854817
|
10522289693826203408548170064086152341292714669333237535644363305618991267451103703702410932374020651005677431945505987944188920445895823499823178946623222
| 2025-04-16T22:04:30
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -271.655504
|
[
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
],
[
0,
-1.89396792,
0
]
] |
[
[
0.02028356171105103,
0.10038053592973763,
0
],
[
0,
0.03182119219449292,
0
],
[
0,
0,
0.06126374906219079
]
] | true
| null | null | null | null | null | 1.893968
| 1.893968
| null |
CO_3902246412067429208223353
|
3902246412067429208223353897746836139391480204032186366816690434433016026005994020157268970687364449340601528886930986304582965470424918884306452613613530
|
11497570686486450233125605872891536053616622081235812696115353341734628921924216185841944644045905870802573051038127117355702611374886428457609147583650564
|
[
[
11.508314,
0,
0
],
[
0,
11.508314,
0
],
[
-2.301663,
0,
11.275799
]
] |
[
[
3.4524941250000003,
4.31561775,
4.228424625
],
[
2.3016626250000005,
4.31561775,
9.866324124999998
],
[
3.4524941250000003,
10.06977475,
4.228424625
],
[
2.3016626250000005,
10.06977475,
9.866324124999998
],
[
9.206651125,
4.31561775,
4.228424625
],
[
8.055819625000002,
4.31561775,
9.866324124999998
],
[
9.206651125,
10.06977475,
4.228424625
],
[
8.055819625000002,
10.06977475,
9.866324124999998
],
[
2.8770785,
0,
0
],
[
1.726247,
0,
5.6378995
],
[
2.8770785,
5.754157,
0
],
[
1.726247,
5.754157,
5.6378995
],
[
8.6312355,
0,
0
],
[
7.480404000000001,
0,
5.6378995
],
[
8.6312355,
5.754157,
0
],
[
7.480404000000001,
5.754157,
5.6378995
],
[
4.027909875000001,
1.43853925,
1.409474875
],
[
2.8770783750000004,
1.43853925,
7.0473743749999995
],
[
4.027909875000001,
7.19269625,
1.409474875
],
[
2.8770783750000004,
7.19269625,
7.0473743749999995
],
[
9.782066875,
1.43853925,
1.409474875
],
[
8.631235375000001,
1.43853925,
7.0473743749999995
],
[
9.782066875,
7.19269625,
1.409474875
],
[
8.631235375000001,
7.19269625,
7.0473743749999995
],
[
2.30166275,
2.8770785,
2.81894975
],
[
1.15083125,
2.8770785,
8.45684925
],
[
2.30166275,
8.6312355,
2.81894975
],
[
1.15083125,
8.6312355,
8.45684925
],
[
8.055819750000001,
2.8770785,
2.81894975
],
[
6.904988250000001,
2.8770785,
8.45684925
],
[
8.055819750000001,
8.6312355,
2.81894975
],
[
6.904988250000001,
8.6312355,
8.45684925
],
[
1.150831375,
4.31561775,
1.409474875
],
[
-1.2499999990644994e-7,
4.31561775,
7.0473743749999995
],
[
1.150831375,
10.06977475,
1.409474875
],
[
-1.2499999990644994e-7,
10.06977475,
7.0473743749999995
],
[
6.904988375,
4.31561775,
1.409474875
],
[
5.754156875,
4.31561775,
7.0473743749999995
],
[
6.904988375,
10.06977475,
1.409474875
],
[
5.754156875,
10.06977475,
7.0473743749999995
],
[
-0.57541575,
0,
2.81894975
],
[
-1.7262472500000001,
0,
8.45684925
],
[
-0.57541575,
5.754157,
2.81894975
],
[
-1.7262472500000001,
5.754157,
8.45684925
],
[
5.17874125,
0,
2.81894975
],
[
4.02790975,
0,
8.45684925
],
[
5.17874125,
5.754157,
2.81894975
],
[
4.02790975,
5.754157,
8.45684925
],
[
0.575415625,
1.43853925,
4.228424625
],
[
-0.5754158749999998,
1.43853925,
9.866324124999998
],
[
0.575415625,
7.19269625,
4.228424625
],
[
-0.5754158749999998,
7.19269625,
9.866324124999998
],
[
6.329572625,
1.43853925,
4.228424625
],
[
5.178741125,
1.43853925,
9.866324124999998
],
[
6.329572625,
7.19269625,
4.228424625
],
[
5.178741125,
7.19269625,
9.866324124999998
],
[
0,
2.8770785,
0
],
[
-1.1508315,
2.8770785,
5.6378995
],
[
0,
8.6312355,
0
],
[
-1.1508315,
8.6312355,
5.6378995
],
[
5.754157,
2.8770785,
0
],
[
4.6033255,
2.8770785,
5.6378995
],
[
5.754157,
8.6312355,
0
],
[
4.6033255,
8.6312355,
5.6378995
]
] |
[
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
] |
[
"train_Ge_2x2x2_cell_mode_4_strain_-0.1"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
PO_4525969214956970805415392
|
4525969214956970805415392502866201867286868708443624539633802259414570873477106832561534168805806705533412320098844942747835345844288047065694321355326046
| 2025-04-16T16:06:20
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -70.3072
|
[
[
-0.02388631,
0,
0.0462347
],
[
0.01005664,
0,
0.06603442
],
[
0.02207778,
0,
-0.04012767
],
[
-0.01001428,
0,
-0.05447763
],
[
-0.05479011,
0,
0.03328776
],
[
0.02579387,
0,
0.05871607
],
[
-0.05082039,
0,
0.00902026
],
[
0.07452499,
0,
0.04212549
],
[
-0.07452499,
0,
-0.04212549
],
[
0.05082039,
0,
-0.00902026
],
[
-0.02579387,
0,
-0.05871607
],
[
0.05479011,
0,
-0.03328776
],
[
0.01001428,
0,
0.05447763
],
[
-0.02207778,
0,
0.04012767
],
[
-0.01005664,
0,
-0.06603442
],
[
0.02388631,
0,
-0.0462347
]
] |
[
[
0.0030009742419030063,
0,
0.00024678886513933084
],
[
0,
0.004177129795252097,
0
],
[
0,
0,
0.003536549476780382
]
] | true
| null | null | null | null | null | 0.085607
| 0.060686
| null |
CO_7877315669134238677344180
|
7877315669134238677344180198942283316453933806664123794327117006201673451169632723125080165706278928822934088995745172425692975379975891031690125468591911
|
10207610218868310277164237336693008100489925073363234324761349090294294575977663778210448782363296450598264683548587038974122943155294679249226806016305870
|
[
[
8.03735527,
0,
0.00431521
],
[
0,
4.07297701,
0
],
[
0.01223487,
0,
22.90114088
]
] |
[
[
7.990731440520003,
0,
18.016752096318392
],
[
4.082521728935106,
0,
17.786471707875343
],
[
7.93927901114724,
2.036488505,
19.491337212530993
],
[
4.157471691021054,
2.036488505,
19.191977919914013
],
[
2.088155106540942,
2.036488505,
20.744547883733095
],
[
5.907673938394562,
2.036488505,
20.95787366313434
],
[
3.206706358814559,
0,
21.581598159504626
],
[
5.5349857582061786,
0,
22.467750777295556
],
[
0.5113829992938225,
0,
11.887196950204443
],
[
2.8396623986854417,
0,
12.773349567995375
],
[
0.13869481910543874,
2.036488505,
13.39707406436566
],
[
3.958213650959059,
2.036488505,
13.610399843766906
],
[
1.8888970664789473,
2.036488505,
15.162969807585984
],
[
6.144445016352761,
2.036488505,
14.867925724969009
],
[
1.963847028564895,
0,
16.568476019624658
],
[
6.092992586979998,
0,
16.34251084118161
]
] |
[
true,
true,
true
] |
Ge16
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ge_surface_mp_Ge_mp-32__1_0_0__reconstructed"
] | 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_4547993183070568391653252
|
4547993183070568391653252478191637783069363244528988961264119699166650057918731866541980971250805253343806761309250724164107408729739733517425732460307097
| 2025-04-16T20:24:05
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -285.153099
|
[
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
-0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
],
[
0,
0,
0.65702882
]
] |
[
[
0.008267890067816424,
0,
0
],
[
0,
0.014435688237949353,
-0.03842519325944217
],
[
0,
0,
0.009574989624015366
]
] | true
| null | null | null | null | null | 0.657029
| 0.657029
| null |
CO_9506551567430171669277027
|
9506551567430171669277027899059248888673814081458606131159108527842585192570999288901807463620028393599574804650249236824417973221488776609184563595555221
|
2400241105471264483943819661056833840573860973020461699955326804001013506269474646082988241917545308314449554350554973772321423528499014321789513074280805
|
[
[
11.508314,
0,
0
],
[
0.920665,
11.471428,
0
],
[
0,
0,
11.508314
]
] |
[
[
4.660867125,
4.301785499999999,
4.31561775
],
[
4.660867125,
4.301785499999999,
10.06977475
],
[
5.121199625,
10.0374995,
4.31561775
],
[
5.121199625,
10.0374995,
10.06977475
],
[
10.415024125,
4.301785499999999,
4.31561775
],
[
10.415024125,
4.301785499999999,
10.06977475
],
[
10.875356625,
10.0374995,
4.31561775
],
[
10.875356625,
10.0374995,
10.06977475
],
[
2.8770785,
0,
0
],
[
2.8770785,
0,
5.754157
],
[
3.337411,
5.735714,
0
],
[
3.337411,
5.735714,
5.754157
],
[
8.6312355,
0,
0
],
[
8.6312355,
0,
5.754157
],
[
9.091568,
5.735714,
0
],
[
9.091568,
5.735714,
5.754157
],
[
4.430700875,
1.4339285,
1.43853925
],
[
4.430700875,
1.4339285,
7.19269625
],
[
4.891033375,
7.1696425,
1.43853925
],
[
4.891033375,
7.1696425,
7.19269625
],
[
10.184857875,
1.4339285,
1.43853925
],
[
10.184857875,
1.4339285,
7.19269625
],
[
10.645190375,
7.1696425,
1.43853925
],
[
10.645190375,
7.1696425,
7.19269625
],
[
3.10724475,
2.867857,
2.8770785
],
[
3.10724475,
2.867857,
8.6312355
],
[
3.5675772500000003,
8.603570999999999,
2.8770785
],
[
3.5675772500000003,
8.603570999999999,
8.6312355
],
[
8.86140175,
2.867857,
2.8770785
],
[
8.86140175,
2.867857,
8.6312355
],
[
9.32173425,
8.603570999999999,
2.8770785
],
[
9.32173425,
8.603570999999999,
8.6312355
],
[
1.7837886250000001,
4.301785499999999,
1.43853925
],
[
1.7837886250000001,
4.301785499999999,
7.19269625
],
[
2.244121125,
10.0374995,
1.43853925
],
[
2.244121125,
10.0374995,
7.19269625
],
[
7.537945625,
4.301785499999999,
1.43853925
],
[
7.537945625,
4.301785499999999,
7.19269625
],
[
7.998278125,
10.0374995,
1.43853925
],
[
7.998278125,
10.0374995,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
0.4603325,
5.735714,
2.8770785
],
[
0.4603325,
5.735714,
8.6312355
],
[
5.754157,
0,
2.8770785
],
[
5.754157,
0,
8.6312355
],
[
6.2144895,
5.735714,
2.8770785
],
[
6.2144895,
5.735714,
8.6312355
],
[
1.553622375,
1.4339285,
4.31561775
],
[
1.553622375,
1.4339285,
10.06977475
],
[
2.013954875,
7.1696425,
4.31561775
],
[
2.013954875,
7.1696425,
10.06977475
],
[
7.307779375,
1.4339285,
4.31561775
],
[
7.307779375,
1.4339285,
10.06977475
],
[
7.768111875,
7.1696425,
4.31561775
],
[
7.768111875,
7.1696425,
10.06977475
],
[
0.23016625,
2.867857,
0
],
[
0.23016625,
2.867857,
5.754157
],
[
0.6904987499999999,
8.603570999999999,
0
],
[
0.6904987499999999,
8.603570999999999,
5.754157
],
[
5.98432325,
2.867857,
0
],
[
5.98432325,
2.867857,
5.754157
],
[
6.44465575,
8.603570999999999,
0
],
[
6.44465575,
8.603570999999999,
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
] |
[
"train_Ge_2x2x2_cell_mode_3_strain_0.04"
] | 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_4573234283520272202918201
|
4573234283520272202918201546188641365795638331765711983686485603832237018301482620576520936966108178206965059314448066779563177066878366479753154362269841
| 2025-04-16T16:49:30
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -280.556535
|
[
[
-0.34936146,
-0.87998588,
-0.52034074
],
[
-0.14242816,
0.37183413,
-0.49647436
],
[
-0.89248111,
-0.25637864,
1.57398122
],
[
-0.84934839,
0.68492473,
-0.79292305
],
[
0.76139801,
0.12002614,
0.25453413
],
[
-0.6666064,
1.63548633,
-0.04078225
],
[
-1.4973852,
2.1933761,
-1.8244101
],
[
0.54437569,
0.38834995,
0.07210462
],
[
0.41264729,
-0.32176314,
-1.24622323
],
[
0.05285431,
-0.58798724,
-1.25771863
],
[
1.21464425,
0.26244751,
1.04040628
],
[
0.62990282,
-0.1742218,
0.62973056
],
[
-0.86578632,
-1.33868281,
-0.1073136
],
[
0.0030423,
0.16400376,
-1.16945255
],
[
-0.01844936,
-1.40645659,
1.07624282
],
[
-0.6393621,
0.29503889,
-0.57339532
],
[
0.14986592,
0.93524232,
-1.20351399
],
[
-0.74390788,
1.78012501,
-0.54386525
],
[
-0.0210113,
-0.00875652,
0.21952644
],
[
-0.54901017,
-0.27272168,
-0.56270252
],
[
0.84495992,
-0.22384183,
0.6521312
],
[
0.04693434,
1.27762431,
0.09971479
],
[
1.30725688,
-0.25272513,
-0.31639876
],
[
0.77683029,
-0.50644584,
0.47779157
],
[
-0.21875006,
1.12970521,
0.94229957
],
[
0.72458135,
-0.33040681,
0.23081298
],
[
-0.07343682,
-0.47061957,
-0.06920729
],
[
0.04328277,
-0.32677556,
1.50230611
],
[
-1.3648783,
-0.61594786,
1.08826473
],
[
0.14640735,
-1.45917491,
-1.4352004
],
[
-1.03800041,
0.78974124,
-0.12010055
],
[
-1.70425468,
0.30268208,
0.47848403
],
[
0.86958462,
-0.53519513,
-0.11001072
],
[
0.18697482,
-1.21237252,
0.04871204
],
[
-0.08616444,
-1.57151325,
-0.78611024
],
[
0.47467604,
0.02656176,
-0.50165501
],
[
0.1201257,
0.80765761,
-0.2244579
],
[
0.02427627,
-0.50455729,
-0.99633266
],
[
1.46064206,
0.98101535,
1.71141823
],
[
-0.2219115,
-0.78918888,
1.1090709
],
[
-1.00626449,
0.58338453,
0.9010414
],
[
-0.47096968,
-0.30613524,
-0.43353633
],
[
-1.06178293,
-0.10821909,
-0.96804135
],
[
-0.04787173,
1.14825777,
-0.04608147
],
[
1.69278755,
-0.78959545,
-0.20805785
],
[
0.91808376,
-0.60616762,
1.73787306
],
[
-0.49755545,
-0.15969003,
-0.63990307
],
[
-0.8487135,
-0.7721083,
0.7539133
],
[
0.66242255,
-0.14346895,
1.14938143
],
[
0.30238869,
0.88665303,
-0.04923106
],
[
-0.06601899,
1.6782663,
-0.13932064
],
[
-0.08711702,
0.69648304,
-1.54290178
],
[
1.17867332,
0.49814972,
-0.2785489
],
[
-1.2735337,
0.04108561,
-1.22912223
],
[
0.15484393,
-0.19448777,
1.11834161
],
[
0.4589524,
0.66932663,
-1.27931102
],
[
1.41873219,
-1.02582675,
0.73866109
],
[
-0.05206822,
-1.25857051,
-0.07064013
],
[
-0.15970189,
-0.24322929,
1.06495929
],
[
1.52956683,
-0.91993615,
0.50008986
],
[
0.12770428,
0.15289538,
0.90237422
],
[
-0.70895563,
0.90599226,
0.54359862
],
[
-1.3297281,
-0.98132256,
0.43575732
],
[
0.31339692,
0.14813988,
-1.27023847
]
] |
[
[
0.005162526785511313,
0.00017050913516862624,
0.003614384559617711
],
[
0,
0.004430276448832326,
-0.002632386177183194
],
[
0,
0,
0.004097925930738934
]
] | true
| null | null | null | null | null | 3.222039
| 1.358693
| null |
CO_1035852626451870108233244
|
10358526264518701082332441304564476190563261919247284265205886726585305404582641008859104323491192690207137078788640466149485166740153738395102089520090460
|
2767753703905538686519440232492311336806341307420350428829671520716303771500290524828979441472481442468526180573279020885327576029597186924738309754102190
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.56660895535,
4.31007906515,
4.3894035458
],
[
4.2682143305,
4.227089541450001,
9.964824271900001
],
[
4.19919128,
10.130976744049999,
4.2597858876500005
],
[
4.5184778064,
10.08022110055,
10.1538572494
],
[
9.80912353135,
4.38925324435,
4.29158042515
],
[
10.34341050115,
4.1864965883,
10.0893432424
],
[
10.390454855000002,
9.7624491503,
4.61812766775
],
[
9.9968037958,
10.052623442,
10.14917478115
],
[
3.003947903,
0.0216434088,
0.17077713214999998
],
[
2.5707213158499997,
0.10395079515000001,
5.85450739545
],
[
2.61058588505,
5.5019348787,
11.38150793135
],
[
3.1704819096000003,
5.84632174725,
5.745446351
],
[
8.6946614029,
11.54154429065,
0.11777852855
],
[
8.9697130564,
11.5611644107,
5.837592701499999
],
[
8.90299077425,
5.9036790929,
11.3715071041
],
[
8.428315671850001,
5.75519282195,
5.80067635305
],
[
4.2770936777,
1.487753122,
1.5892412857
],
[
4.3055122134,
1.1521646691,
7.22708336015
],
[
4.33697146305,
7.03929904085,
1.1864102764
],
[
4.42268953615,
7.39993002765,
7.34297733975
],
[
10.14665434145,
1.3089637664,
1.4323265719
],
[
10.0787296477,
1.5329360502000002,
7.444083969
],
[
10.0493168101,
7.3401678588,
1.4980198671999998
],
[
10.0371770776,
7.0211356887,
7.1401744371
],
[
2.7979424233,
2.9287509313999998,
2.8051337696000003
],
[
2.7118312541000003,
2.85860640085,
8.4689779949
],
[
2.9720146257,
8.58911510005,
2.76092202
],
[
2.85180815065,
8.81812826325,
8.58203937025
],
[
8.8157350017,
2.9652279371500003,
2.5592752823500002
],
[
8.5010037654,
3.1922640582,
9.0473379745
],
[
8.76094434235,
8.7344566022,
2.96705467785
],
[
8.89512885225,
8.6847646305,
8.4399813767
],
[
1.1289257526,
4.41850421885,
1.53343320115
],
[
1.49213498735,
4.66608539195,
7.10415989735
],
[
1.55556219925,
10.26837539265,
1.5564177613499999
],
[
1.1828030416000002,
10.181651455999999,
7.3891198848999995
],
[
7.23922309265,
4.2617166832,
1.17310281725
],
[
7.0997086621,
4.3224847156,
7.37951215375
],
[
6.953569406100001,
10.1156575578,
1.3597425332000002
],
[
7.3613256783,
10.2282680288,
6.986936328
],
[
0.04211909095,
11.40446936825,
2.95593237055
],
[
11.485470288150001,
0.0842844285,
8.94741063355
],
[
11.48884628995,
5.8697225268499995,
3.13647909695
],
[
0.0450210651,
5.73544552375,
8.7226637192
],
[
5.5258096859500005,
0.07827237050000001,
2.98405030335
],
[
5.89624495195,
11.55992731415,
8.519086186000001
],
[
5.911494768300001,
5.737087278050001,
2.8026248915500003
],
[
5.860831618000001,
5.9547815859,
8.67675240705
],
[
1.14507737765,
1.68010429305,
4.21367802745
],
[
1.5060898989,
1.38928254895,
10.24705571005
],
[
1.6384245448,
7.03381881875,
4.3541405133
],
[
1.4426395637,
7.25219526395,
10.255056371850001
],
[
7.3325834164,
1.28666134355,
4.2167187414
],
[
7.3838708958,
1.4008788839,
10.273011614300001
],
[
7.122265441250001,
7.355128633900001,
4.19224272835
],
[
7.426163411500001,
7.2350377753499995,
10.06276300905
],
[
11.45631180685,
2.840234939,
0.04463953065
],
[
11.3986538583,
3.2522227751,
5.83330332935
],
[
0.0442811195,
8.814995056099999,
11.55933767
],
[
0.10612438535,
8.406706948,
5.95130152925
],
[
5.6612312924,
2.7515339602,
11.41006520685
],
[
5.92237428095,
2.56773841015,
5.780501273800001
],
[
5.9865992467,
8.60333592955,
11.3986538583
],
[
5.72670491635,
8.78792923345,
5.82763812085
]
] |
[
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
] |
[
"train_Snapshot_84000_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_1060247966784901467734450
|
10602479667849014677344502877011181396272892099742462169203364840922890341203231702882003138013518774415374957366108462302535891982828785566859938980257934
| 2025-04-16T16:10:20
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -284.547075
|
[
[
-0.66739941,
0.01333743,
-0.49646595
],
[
-1.06059769,
0.23067745,
-0.03804169
],
[
0.40281711,
-0.60810041,
0.95034066
],
[
0.18403302,
-0.14365668,
0.23856895
],
[
-0.54834606,
0.49899109,
1.23807303
],
[
-0.12905978,
0.01243955,
-0.14259445
],
[
0.32747043,
0.43637534,
0.87846713
],
[
-0.05270193,
-1.32454248,
0.39699711
],
[
-0.38986248,
0.02028189,
0.6738348
],
[
-0.4504054,
-0.37848779,
0.3161418
],
[
0.1691202,
-0.89292547,
-1.02399442
],
[
1.51857316,
-0.50336192,
1.0106062
],
[
-0.72468234,
0.59348047,
0.53066509
],
[
0.29294713,
0.03188269,
-0.23243098
],
[
0.65947071,
0.02142496,
0.63522441
],
[
-0.34043626,
-0.62543726,
-1.23671148
],
[
-0.71787033,
-0.91163149,
-0.27181102
],
[
-0.12989047,
0.20476749,
0.29783525
],
[
-1.3780106,
1.11034132,
-0.0038888
],
[
-0.33770658,
0.07454421,
0.32866997
],
[
-0.12297162,
-0.46523171,
-0.21383245
],
[
-0.06717706,
0.18517872,
-0.71320178
],
[
-0.23866524,
0.60564597,
-0.89629109
],
[
-0.20634325,
0.74634747,
-0.33524587
],
[
-0.83883292,
0.48905853,
-0.32251637
],
[
-0.0193064,
0.46237729,
-0.17412566
],
[
0.34129394,
0.11016777,
-0.85408648
],
[
0.49675607,
-0.16536301,
-0.28171147
],
[
-0.75355684,
-0.03221018,
-0.01776801
],
[
0.4043691,
0.26356735,
-0.21774728
],
[
-0.65550747,
-0.388281,
-0.22039786
],
[
-0.77965828,
0.90919711,
0.41124071
],
[
0.42285042,
-0.60211775,
0.3782992
],
[
-0.12410906,
-0.06759211,
-0.10012299
],
[
-0.252166,
0.31631722,
-0.60010885
],
[
0.31727065,
0.84540586,
0.17202014
],
[
0.34869915,
0.32676078,
0.01234054
],
[
0.90115145,
-0.34523395,
0.30167554
],
[
-0.30695967,
0.10831681,
0.07102553
],
[
-0.30804926,
-0.91337228,
0.65410742
],
[
0.3844002,
-0.04630678,
0.38534589
],
[
0.56612531,
-0.6843873,
-0.92070056
],
[
0.6893246,
0.4791566,
0.5161622
],
[
0.70427678,
-0.64630218,
0.16903878
],
[
0.4091219,
-0.22840314,
-1.286345
],
[
0.20268925,
-0.81934259,
-0.35674378
],
[
0.57004315,
-1.51767238,
1.12515268
],
[
-0.58618646,
0.55618185,
0.24651554
],
[
0.62086595,
-0.37348409,
-0.61872091
],
[
0.31120595,
0.2663432,
0.45691822
],
[
-0.55275231,
-0.17580248,
-0.92064095
],
[
-0.79179952,
0.52026533,
0.20543386
],
[
0.73036958,
0.18519983,
-0.00074063
],
[
-0.24102216,
-0.01896775,
0.44809474
],
[
0.62555658,
0.88221991,
0.49202908
],
[
0.99554421,
-0.21381576,
-0.85524899
],
[
0.31774117,
0.19573559,
-0.01700374
],
[
-0.07673928,
-0.16169294,
0.34253118
],
[
0.34692317,
0.10273133,
-0.15451263
],
[
-1.04830907,
0.02624243,
0.4363179
],
[
0.63743008,
0.20072612,
-0.3777928
],
[
0.04704772,
-0.05570131,
-0.0430241
],
[
0.1494872,
1.1275859,
-0.198178
],
[
-0.19789417,
0.15015134,
-0.17692652
]
] |
[
[
0.0018555386100413632,
-0.0012593588395969184,
0.0008364177098844857
],
[
0,
0.003012304796702224,
0.0005455955658393789
],
[
0,
0,
0.002054803295254775
]
] | true
| null | null | null | null | null | 1.973385
| 0.874227
| null |
CO_8241393805681252068264501
|
8241393805681252068264501138761235719556564639433047728632061257120015190119166949424575442138910290892819201667167280762075110730511717984452081903715182
|
8423930252532309973330915036115856796901358828012709880678971314195768238186197354040293157414270211827639072647389734989613408731902311197518226837065482
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.40086114095,
4.51509024295,
4.399901524000001
],
[
4.528663620050001,
4.3108305724000004,
10.201005658100001
],
[
4.2127877804,
10.17541972665,
4.2848862298
],
[
4.3266469096,
10.155475880400001,
10.00303552515
],
[
10.17088755985,
4.24311398835,
4.19746859415
],
[
10.01938369825,
4.3710436456,
10.1160969005
],
[
10.104847415050001,
10.14683932785,
4.1325499294
],
[
10.1872935412,
10.110212020650001,
9.9691714523
],
[
3.0111045643499996,
11.54818067775,
0.0186836264
],
[
2.84410809175,
0.06770502240000001,
5.757401097100001
],
[
2.9960166111,
5.8219151040999995,
0.18076639775
],
[
2.6196617803,
5.794594925150001,
5.7011883548
],
[
8.83079983165,
11.40581051965,
11.49656947215
],
[
8.741069866,
0.0665488574,
5.750834079900001
],
[
8.3914918166,
5.733653468,
11.43767442705
],
[
8.8029246935,
5.7839928921,
5.886799083900001
],
[
4.41096602305,
1.4927708781000002,
1.628342786
],
[
4.3339769957000005,
1.4561898175,
7.1708821794999995
],
[
4.4897355445,
7.210249597750001,
1.4856257784
],
[
4.25467563835,
7.24021739455,
7.0816956114
],
[
10.15678234685,
1.4666184258,
1.3663442353500002
],
[
10.02368463205,
1.5422663017500002,
7.35879367695
],
[
9.9699345212,
7.05520787125,
1.4283493643
],
[
10.35034749115,
7.202387675750001,
7.1532275399500005
],
[
2.9861314003499997,
2.8807469606,
3.09335414245
],
[
2.9828710150499997,
2.84350688595,
8.76876001775
],
[
2.9025059859,
8.5481752974,
3.00960154985
],
[
2.80912253885,
8.67215087035,
8.657941602500001
],
[
8.72047856735,
2.7932715167,
2.8736249842
],
[
8.47851635615,
2.95283384835,
8.713333467650001
],
[
8.7043731889,
8.581287863,
2.92594145045
],
[
8.7663667562,
8.53685644205,
8.521398516
],
[
1.4903198083,
4.29930360735,
1.4209961549
],
[
1.4546636797,
4.35170100515,
7.3878249800999996
],
[
1.5369363811,
9.99096516255,
1.4955919207000001
],
[
1.3580545323,
10.12491843945,
7.24178977895
],
[
7.18287161055,
4.1898494668,
1.444975017
],
[
7.1323587617,
4.41836547905,
7.157123816
],
[
7.2970429043,
10.08951666715,
1.4847470930000002
],
[
7.30542510055,
10.23965625405,
7.139318875000001
],
[
0.048154272250000005,
0.0381765683,
2.77069161425
],
[
11.49804936335,
0.1660946639,
8.75541787365
],
[
11.4691799233,
5.65527704265,
2.7121781036
],
[
11.53361299875,
5.8571087667,
8.7831773953
],
[
5.785218427,
11.55521016095,
3.0702192808000004
],
[
5.8136254010499995,
0.1316178236,
8.661479467400001
],
[
5.854646135249999,
5.84336196485,
2.76995166865
],
[
5.7381625115,
5.7856577697,
8.5781662175
],
[
1.2795046822,
1.53206892645,
4.4657913673500005
],
[
1.4777407331,
1.41518064495,
10.1509668369
],
[
1.33209862805,
7.167355876249999,
4.2700410712
],
[
1.594814001,
7.15727411745,
10.2016299872
],
[
7.166130341350001,
1.4828278591000001,
4.412584654050001
],
[
7.304419237,
1.3730962389499999,
10.177951728
],
[
7.2134637364500005,
7.101766635800001,
4.3576321316
],
[
7.0290207339999995,
7.305286360750001,
10.08676499445
],
[
11.5396366184,
2.9253980529,
11.49564454015
],
[
11.49855807595,
3.0063874111500004,
5.893817005450001
],
[
11.51009660265,
8.581576904250001,
0.0365579373
],
[
0.11866877560000001,
8.7817437507,
5.59834747805
],
[
5.7574935903,
2.73496611575,
0.07437609445
],
[
5.7253984499,
2.9697485422999996,
5.78039721895
],
[
5.722045571400001,
8.6923028263,
0.023470149500000002
],
[
5.7997398594,
8.7221781299,
5.7402204852
]
] |
[
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
] |
[
"train_Snapshot_76000_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_4689348598242930783226208
|
4689348598242930783226208294320275056526379134344330321580751793421791865068752103897864517131358502145133886298041774231717022919638820235952568314340271
| 2025-04-16T18:40:35
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -287.131668
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.019879149000499512,
0,
0
],
[
0,
0.011642262224926357,
0
],
[
0,
0,
0.011642262224926357
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6567552517758194316507479
|
6567552517758194316507479375404460032284868110957055757907013514353933441335166285525564457277634013606170039715865354944212352315127463569780054362118768
|
4349801952819061076239017405937797597418633387802423360093753920905659218920431848115425597051828586495441838731823322125969487233227566752413626078414992
|
[
[
11.275799,
0,
0
],
[
0,
11.508314,
0
],
[
0,
0,
11.508314
]
] |
[
[
4.228424625,
4.31561775,
4.31561775
],
[
4.228424625,
4.31561775,
10.06977475
],
[
4.228424625,
10.06977475,
4.31561775
],
[
4.228424625,
10.06977475,
10.06977475
],
[
9.866324124999998,
4.31561775,
4.31561775
],
[
9.866324124999998,
4.31561775,
10.06977475
],
[
9.866324124999998,
10.06977475,
4.31561775
],
[
9.866324124999998,
10.06977475,
10.06977475
],
[
2.81894975,
0,
0
],
[
2.81894975,
0,
5.754157
],
[
2.81894975,
5.754157,
0
],
[
2.81894975,
5.754157,
5.754157
],
[
8.45684925,
0,
0
],
[
8.45684925,
0,
5.754157
],
[
8.45684925,
5.754157,
0
],
[
8.45684925,
5.754157,
5.754157
],
[
4.228424625,
1.43853925,
1.43853925
],
[
4.228424625,
1.43853925,
7.19269625
],
[
4.228424625,
7.19269625,
1.43853925
],
[
4.228424625,
7.19269625,
7.19269625
],
[
9.866324124999998,
1.43853925,
1.43853925
],
[
9.866324124999998,
1.43853925,
7.19269625
],
[
9.866324124999998,
7.19269625,
1.43853925
],
[
9.866324124999998,
7.19269625,
7.19269625
],
[
2.81894975,
2.8770785,
2.8770785
],
[
2.81894975,
2.8770785,
8.6312355
],
[
2.81894975,
8.6312355,
2.8770785
],
[
2.81894975,
8.6312355,
8.6312355
],
[
8.45684925,
2.8770785,
2.8770785
],
[
8.45684925,
2.8770785,
8.6312355
],
[
8.45684925,
8.6312355,
2.8770785
],
[
8.45684925,
8.6312355,
8.6312355
],
[
1.409474875,
4.31561775,
1.43853925
],
[
1.409474875,
4.31561775,
7.19269625
],
[
1.409474875,
10.06977475,
1.43853925
],
[
1.409474875,
10.06977475,
7.19269625
],
[
7.0473743749999995,
4.31561775,
1.43853925
],
[
7.0473743749999995,
4.31561775,
7.19269625
],
[
7.0473743749999995,
10.06977475,
1.43853925
],
[
7.0473743749999995,
10.06977475,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
0,
5.754157,
2.8770785
],
[
0,
5.754157,
8.6312355
],
[
5.6378995,
0,
2.8770785
],
[
5.6378995,
0,
8.6312355
],
[
5.6378995,
5.754157,
2.8770785
],
[
5.6378995,
5.754157,
8.6312355
],
[
1.409474875,
1.43853925,
4.31561775
],
[
1.409474875,
1.43853925,
10.06977475
],
[
1.409474875,
7.19269625,
4.31561775
],
[
1.409474875,
7.19269625,
10.06977475
],
[
7.0473743749999995,
1.43853925,
4.31561775
],
[
7.0473743749999995,
1.43853925,
10.06977475
],
[
7.0473743749999995,
7.19269625,
4.31561775
],
[
7.0473743749999995,
7.19269625,
10.06977475
],
[
0,
2.8770785,
0
],
[
0,
2.8770785,
5.754157
],
[
0,
8.6312355,
0
],
[
0,
8.6312355,
5.754157
],
[
5.6378995,
2.8770785,
0
],
[
5.6378995,
2.8770785,
5.754157
],
[
5.6378995,
8.6312355,
0
],
[
5.6378995,
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
] |
[
"train_Ge_2x2x2_cell_mode_0_strain_-0.02"
] | 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_4696688175420264640246539
|
4696688175420264640246539712356827749095124212058015484901487087438593758742153305949675552668218560234659884928973754298607324493945282808411900279453250
| 2025-04-16T18:16:41
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -278.26217
|
[
[
0.02475299,
-0.26034618,
-0.30631693
],
[
-0.63523146,
0.23736847,
0.04891748
],
[
-0.26936333,
-0.29014495,
0.27390818
],
[
0.30668779,
0.74128787,
-0.0633941
],
[
-0.46349042,
0.26953675,
0.00361098
],
[
0.64082617,
0.76474534,
0.42430358
],
[
-0.15646344,
-0.42810602,
0.21386445
],
[
0.11001354,
0.5795453,
0.32759219
],
[
0.12863557,
-0.74485901,
-0.3846181
],
[
0.4658813,
-1.33571707,
0.33728745
],
[
0.38622285,
-0.45272206,
0.72317921
],
[
0.40069588,
-0.66640708,
-0.30984058
],
[
0.33110854,
-0.16626022,
-0.05891352
],
[
-0.31814976,
-0.30785277,
0.01861084
],
[
-0.04726392,
0.25115586,
0.14654464
],
[
-0.2268858,
-0.17910448,
0.113081
],
[
-0.98202616,
-0.02385016,
0.84198827
],
[
-0.32735619,
-0.49853988,
0.37839627
],
[
-0.80146585,
-0.78351843,
0.51865033
],
[
-0.18776858,
0.64118457,
-0.04682
],
[
-0.27282981,
0.07668033,
0.76179088
],
[
-0.71158065,
-0.1778958,
0.30743102
],
[
0.36798863,
0.48531229,
0.2566278
],
[
-0.01858051,
0.78460547,
0.05452553
],
[
1.010242,
-0.67137872,
-0.02366595
],
[
0.64815173,
-0.68340545,
0.27007268
],
[
-0.2976919,
0.23022206,
-0.2582807
],
[
0.50338623,
-0.5108021,
0.0368005
],
[
-0.22125108,
-0.24241556,
-0.34553774
],
[
1.18967364,
-0.03770575,
-0.02074903
],
[
0.33283001,
-0.59314056,
-0.24346299
],
[
0.20995537,
0.03923172,
-0.16361826
],
[
0.20896583,
0.55861118,
-0.60854931
],
[
-0.6290869,
0.20394956,
-0.55035558
],
[
0.98491145,
0.10778268,
-0.02848152
],
[
-0.12450196,
0.68440223,
-0.18791425
],
[
-0.62739999,
-0.19399391,
-0.49401909
],
[
0.71718239,
1.21480837,
0.62248692
],
[
-0.6502182,
0.29010827,
-0.21262287
],
[
0.54683924,
0.2810053,
0.67844373
],
[
-0.34424642,
0.30539266,
0.58952375
],
[
0.1939289,
0.00544053,
0.02316272
],
[
-0.11666569,
0.02368962,
0.40791888
],
[
0.31045973,
0.61465186,
-0.12822815
],
[
-0.59710567,
-0.71212684,
0.03190431
],
[
-0.21100132,
-0.10203042,
-0.89499189
],
[
0.31554356,
0.21972927,
0.17783173
],
[
-1.28315717,
-0.06044561,
-0.90296796
],
[
-0.00142094,
0.03082668,
-0.70721601
],
[
-0.18425633,
-0.14082616,
-0.64659872
],
[
-0.27810247,
-0.40154469,
0.14674769
],
[
0.10734702,
-0.76559275,
-0.59467363
],
[
0.56492757,
0.32249525,
0.23019988
],
[
0.68799852,
-0.44616808,
0.09774392
],
[
-0.14563473,
-0.36007353,
0.09256185
],
[
-0.45033923,
0.14166953,
0.12130464
],
[
0.43159399,
-0.33125219,
0.30196391
],
[
0.21692405,
0.17020217,
-0.29581757
],
[
-1.20010058,
0.22504068,
0.39040906
],
[
0.32823325,
0.51097548,
0.3404833
],
[
0.58931269,
1.37891794,
-0.00701023
],
[
-0.22674204,
-0.48193399,
-1.07404111
],
[
-0.25384192,
0.65958511,
-0.75116379
]
] |
[
[
-0.00031536707841093475,
-0.0022810221186320787,
0.0006612688552844973
],
[
0,
0.0001747323212469635,
-0.00021788453000000236
],
[
0,
0,
0.00036693198013740486
]
] | true
| null | null | null | null | null | 1.57019
| 0.77833
| null |
CO_9088935429740386091244640
|
9088935429740386091244640061089359244826772456947571929058200909369765590802551592883421272201518381285244429762331942390076236230849684699239796830380448
|
12507268551693243856438710865508611778321591329164934498887003666203925599742694448701722655228026745006277040635704023948825642478934345437922417076326521
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.2535772816,
4.30200903345,
4.48012781335
],
[
4.4403441757,
4.215285096800001,
9.9751372637
],
[
4.3688238088,
10.26793604995,
4.5455089441
],
[
4.2369285056,
10.028343977,
10.17465665775
],
[
10.1720552865,
4.3769169638,
4.141741441150001
],
[
10.04655357575,
4.2072613117,
10.0837011572
],
[
10.0568781292,
10.124768138,
4.2052495846
],
[
10.1191029295,
10.0758623585,
10.131462333350001
],
[
2.9518048615,
0.13391859195,
0.09878273759999999
],
[
2.7918378721,
0.19386574720000002,
5.92621274875
],
[
2.8229155873,
5.87626642075,
5.77968039665
],
[
8.5447761723,
11.55275909115,
0.04931043725
],
[
8.65813815055,
0.05904534655000001,
5.6773251092
],
[
8.73375134155,
5.82853992955,
11.541405550850001
],
[
8.60749812355,
5.6970955306999995,
5.6150078157
],
[
4.51370284495,
1.43247687335,
1.5018814583
],
[
4.3896347788000005,
1.4508714585,
7.336664678850001
],
[
4.1471638550000005,
7.15394436225,
1.47939404905
],
[
4.4492697695,
7.305193867550001,
7.1571585009500005
],
[
10.06401166725,
1.3852937797,
1.4574615990000002
],
[
10.2678088718,
1.4126948902,
6.97966405015
],
[
10.2211229291,
7.312512392,
1.4038617896
],
[
10.01408846255,
7.1500018396,
7.0898812596
],
[
2.97556405225,
2.843703434,
2.8286964123
],
[
2.64328223125,
2.9708584607,
8.76783508575
],
[
2.9492612984999997,
8.8496800061,
2.9694248161
],
[
2.9087724001999997,
8.5725472556,
8.67376950135
],
[
8.59445658235,
2.95935461895,
2.82616441095
],
[
8.79579115545,
2.73168260715,
8.6155565936
],
[
8.474180737400001,
8.60671193135,
2.8395990482499998
],
[
8.7066623956,
8.6388186334,
8.73453753375
],
[
1.6398003811500002,
4.45078434565,
1.32377424005
],
[
1.3127328643,
4.3814722539,
7.27379242615
],
[
1.5635050527999999,
10.194785490400001,
1.5253978544
],
[
1.3308730931500001,
10.023649947100001,
7.2084806653
],
[
7.1598754887,
4.3511576076,
1.409133902
],
[
7.3668059004,
4.2497850604,
7.26065839175
],
[
7.0614858472,
9.93877587445,
1.35834357355
],
[
7.473254011950001,
10.1926350235,
7.332005333900001
],
[
11.54209924985,
0.009503676300000001,
2.8405817884999998
],
[
0.0060467429500000005,
11.50722931345,
8.602908148500001
],
[
0.11237923799999999,
5.83621686515,
2.7862535951500003
],
[
11.47985132625,
5.826875051949999,
8.7005809677
],
[
5.82907176545,
11.435385220350001,
2.96196755185
],
[
5.8115327424,
11.5017375297,
8.70207242055
],
[
5.67412253215,
5.7408910609,
3.03769635935
],
[
5.8080411241,
5.75105375125,
8.5939594314
],
[
1.5681759594000002,
1.5280339106,
4.3656327934
],
[
1.3555919008500001,
1.3913289610000001,
10.255507276200001
],
[
1.5197904541500002,
7.295551451450001,
4.29740749675
],
[
1.5919467118000001,
7.11750204145,
10.22090325775
],
[
7.17873253985,
1.57503201785,
4.3663496157
],
[
7.2177762319,
1.37161634775,
10.028078059050001
],
[
7.0358652308,
7.30320526375,
4.3668583283
],
[
7.1728476599999995,
7.2632135164000005,
10.1425499557
],
[
0.0220827515,
2.92795317755,
0.07698902735
],
[
0.00935337485,
3.0321814523,
5.61973653055
],
[
0.1455611735,
8.71497522195,
0.021597162200000002
],
[
0.0272623707,
8.62370755685,
5.6536699733
],
[
5.7895656074,
2.80597777005,
11.4689718136
],
[
5.703072903750001,
2.78546740295,
5.87534148875
],
[
5.6024981104,
8.562338318650001,
0.10397391845
],
[
5.9277620098499995,
8.78573251995,
5.981535244000001
]
] |
[
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
] |
[
"train_Snapshot_9_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_4704399002721251186204441
|
4704399002721251186204441939317935946368859186224765838697001128447992947485244609167688356248115950563359328544868017257568144013095105535592886287170117
| 2025-04-16T20:35:09
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -257.449242
|
[
[
0.63935494,
0.64213073,
0.25009059
],
[
-0.31767075,
-0.71075643,
0.19970243
],
[
0.36319041,
0.19896217,
0.86745852
],
[
-0.76516559,
-0.68212677,
0.21597775
],
[
0.22737655,
-0.10867479,
0.0429142
],
[
-0.45231208,
-0.64491541,
-0.34558406
],
[
-0.35165144,
-0.08436761,
-0.80636753
],
[
0.16353688,
-0.85055625,
0.02085107
],
[
-0.56489094,
0.61075508,
-0.75736455
],
[
0.09584908,
-0.31576858,
0.20447768
],
[
1.06856514,
0.65297043,
0.13068077
],
[
-0.96094157,
0.93556281,
-0.3524506
],
[
0.77739581,
-0.72671079,
-0.35871771
],
[
0.12559971,
-0.31940023,
-0.11615058
],
[
-0.12222369,
0.40264064,
0.17166196
],
[
-0.23498524,
-1.03149495,
0.42727178
],
[
-0.35744429,
-0.01380211,
0.8034389
],
[
-0.32988426,
-0.04707405,
0.26675083
],
[
0.22920815,
0.28779328,
0.24944782
],
[
0.18421002,
0.34007192,
0.0116789
],
[
0.15294438,
0.02415489,
0.26490947
],
[
-0.17583889,
-0.9601766,
-1.10529557
],
[
-0.63058903,
0.67354717,
-0.01374559
],
[
-0.26726605,
-0.65251369,
-0.11373113
],
[
0.23964215,
0.02786835,
-0.7944064
],
[
0.96976256,
0.65542258,
-0.2211262
],
[
-0.58900684,
0.01368112,
0.94023778
],
[
0.33103722,
0.11697693,
0.75831748
],
[
-0.13497999,
0.00374577,
0.60822407
],
[
-0.09569409,
0.24250409,
0.23407463
],
[
-0.8184051,
-0.94304159,
-0.90623259
],
[
-0.22782801,
0.53230764,
-0.40192432
],
[
0.40685077,
-0.63331009,
0.47617464
],
[
-0.58722199,
0.55127411,
-0.26077068
],
[
-1.3024032,
-0.50724505,
-1.88435995
],
[
0.61705856,
0.24903164,
1.43428402
],
[
-0.28543205,
0.2685263,
-0.15312777
],
[
0.21658704,
0.39247333,
0.14304752
],
[
0.18516432,
-0.26176537,
-0.01601953
],
[
-0.10618695,
1.19205918,
1.40609482
],
[
0.34762932,
-0.04815369,
0.06329041
],
[
-0.22520312,
-0.52759048,
-0.14528939
],
[
0.79701602,
-0.30237226,
0.01144564
],
[
1.08814586,
0.35857968,
0.17422476
],
[
-0.31085903,
0.21043335,
-0.39694176
],
[
0.28561073,
-0.51512849,
-0.37850156
],
[
1.37869664,
-0.04800091,
-0.29129052
],
[
-0.27974617,
0.22035127,
0.00736455
],
[
-0.18941955,
-0.19501992,
-0.28601126
],
[
0.15892226,
-0.41295451,
-0.05462632
],
[
-0.09063915,
0.17697885,
0.27809336
],
[
0.12207474,
-0.28403456,
0.06803477
],
[
0.44920248,
0.41974538,
0.02932161
],
[
0.5464138,
-0.25170616,
0.73276419
],
[
-0.85022948,
-0.02370575,
-0.60450374
],
[
0.81469508,
-0.09887906,
-1.31628573
],
[
-0.6281157,
-0.24474816,
-0.06535056
],
[
-0.25158396,
0.57641179,
-0.23588376
],
[
0.1756419,
0.71064025,
0.18933981
],
[
0.06262571,
1.49038744,
0.64402197
],
[
-0.23879572,
-0.23330931,
-0.14624965
],
[
0.48604656,
-0.08997017,
-0.0446971
],
[
-0.44638123,
-0.23164064,
0.48845642
],
[
-0.51705959,
-0.17707376,
-0.241119
]
] |
[
[
-0.0031406196387309066,
0.004199960886110066,
0.0007116042358867505
],
[
0,
-0.004392471915166271,
0.0033414326176641213
],
[
0,
0,
-0.005255176857964548
]
] | true
| null | null | null | null | null | 2.346138
| 0.82569
| null |
CO_1510396937803804224334422
|
151039693780380422433442283558694880430675514414401051359114107796489611422726557705816019823937586388362899330569501363681993154811118925445040243419958
|
4153067382447546939860058982930746041721038350898162694726799576410376237303607586363165593667845668479074760927601851682779765416145405461809085000474748
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
1.2482882272,
6.7961806646500005,
4.8779295049
],
[
11.52274504775,
5.28477240675,
3.3045276797
],
[
9.47422877745,
3.2084966148,
3.41689535605
],
[
4.56318670695,
10.1161200238,
1.72951878515
],
[
10.777955116400001,
8.920564482249999,
1.90109367115
],
[
6.2291857870000005,
3.70815644285,
6.26191681815
],
[
7.0770015815,
6.43321422455,
1.6206311654499999
],
[
5.34725156335,
10.513424564400001,
4.6552290026000005
],
[
8.67076347235,
1.82076332695,
1.4163714949000001
],
[
10.9304070333,
8.50281894445,
8.81967752435
],
[
0.10151128699999999,
0.92135945015,
3.19613721095
],
[
6.909785437550001,
10.961137899,
1.31792404515
],
[
0.0677743923,
4.73131622125,
10.26268706085
],
[
0.061692964399999994,
9.8842164481,
11.08603840395
],
[
5.1932850703,
5.8347947822,
11.25701208415
],
[
9.755338735550001,
11.3314575485,
2.2993347054
],
[
9.74544196315,
2.3411531934500003,
9.65285626995
],
[
3.5920196686000003,
11.06821033965,
6.408160129
],
[
9.3171637622,
9.79624385325,
7.176963607399999
],
[
5.456867567000001,
4.766810486750001,
8.6110475501
],
[
2.48648313395,
8.231467018950001,
1.8639807746500001
],
[
2.4701002759,
5.97056323815,
9.40980726365
],
[
7.285226898,
8.43428148325,
6.55195237005
],
[
8.38435827855,
0.5005847600500001,
8.5901672102
],
[
10.58911868695,
3.15435340785,
7.4517840279000005
],
[
1.13617490715,
2.2014537765,
5.2856857771
],
[
3.47782525155,
0.9565877977000001,
11.437431632400001
],
[
7.752826270600001,
7.970439646900001,
10.682340270900001
],
[
2.19533766365,
3.8029850961499996,
0.67246024895
],
[
3.9536680806,
5.72455444945,
5.0793334479
],
[
2.5666863,
0.2352795775,
2.4340741745
],
[
5.11296628775,
2.64413779335,
1.5840616665
],
[
8.053359800700001,
8.82057933305,
1.9424150082499998
],
[
9.50088994235,
5.3425228485,
8.075292250750001
],
[
11.45508627195,
0.2248509692,
8.75257370775
],
[
1.0882981145000001,
0.81825265545,
10.6684662909
],
[
10.2844576478,
6.59956324475,
5.930340257800001
],
[
11.08654711655,
2.3609120533,
0.41291276810000005
],
[
4.55717464895,
9.74729182715,
10.4879658111
],
[
3.8440636386,
1.5276408145,
3.9583852338
],
[
0.44001327570000004,
10.28999567815,
6.5180882972
],
[
2.64434590305,
4.323328716050001,
3.4125134907
],
[
7.1961790697,
6.011988630099999,
6.2927054921000005
],
[
6.172764935000001,
0.8658288451999999,
3.25401483085
],
[
9.46310647015,
4.91732004645,
1.3413017014500002
],
[
2.3437314414,
10.27457243705,
9.18201963535
],
[
5.7390411969,
0.782492472,
10.568041799
],
[
8.4405363359,
10.786175449549999,
4.70125593125
],
[
1.1961220624000002,
9.4932014451,
3.8597990442500003
],
[
6.94888693785,
3.7545880292500002,
11.29370876125
],
[
6.75781910995,
3.4744492497499997,
3.5832559378999997
],
[
7.95301624035,
1.65226383985,
6.0789537069
],
[
3.94174801945,
8.367397338,
7.2968579179
],
[
8.2662329005,
5.7974968993000005,
3.7501252323500003
],
[
6.08745151965,
7.43690418435,
8.916749137750001
],
[
8.7219006503,
10.3772976973,
11.30498137
],
[
10.583233807100001,
0.9418582555999999,
5.855825423550001
],
[
9.8681226313,
6.44912305495,
10.57309424005
],
[
0.63759031255,
6.062385862449999,
0.9031036048000001
],
[
2.49785979755,
7.8175715106,
10.9203946444
],
[
3.9448812266,
3.55572764925,
10.31536193825
],
[
1.28256851945,
2.8879498685500002,
8.6868226042
],
[
1.4996616215,
7.69616262395,
7.35874743035
],
[
4.02339639175,
2.1855911927,
6.5849377575000005
]
] |
[
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
] |
[
"train_Snapshot_28000_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_4719665675029365699696274
|
4719665675029365699696274694420045529431800558786907714282899077360592992338909058402516294257751672633653208109450883921255416894948853140462641563143271
| 2025-04-16T21:30:02
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -284.016002
|
[
[
-1.14138567,
0.50531009,
0.80210176
],
[
0.41482706,
-0.4956861,
0.07580933
],
[
-0.52897416,
0.50504618,
-0.43285072
],
[
0.62040583,
-0.79967852,
-0.15144216
],
[
0.15184764,
-0.13943367,
-0.66148138
],
[
0.11844798,
1.29539916,
0.33460315
],
[
1.10766556,
-0.61059559,
-0.81168868
],
[
0.23712012,
0.87910751,
0.72130146
],
[
-1.51670851,
0.25622576,
-0.46846565
],
[
0.49342216,
0.21294068,
0.64647281
],
[
0.00745142,
-0.10658954,
0.10661617
],
[
0.11503086,
-1.31766294,
-0.09068794
],
[
-0.2645068,
-2.41832385,
-0.15917033
],
[
-1.33657369,
0.02468471,
0.2340425
],
[
0.0249155,
-0.78219086,
-0.83454151
],
[
0.47006536,
0.77467063,
-0.14177853
],
[
0.40529787,
0.3845474,
-0.07191933
],
[
-0.22569828,
-0.44120868,
-0.72448433
],
[
0.31949706,
-0.34987107,
0.7430305
],
[
0.08517737,
0.82881456,
-0.32964995
],
[
0.64180441,
0.88393166,
0.98819185
],
[
0.43168008,
-0.03437749,
0.75215138
],
[
0.84769455,
0.51660947,
-0.27402582
],
[
-0.26783027,
0.41168537,
0.33463086
],
[
0.0806626,
-0.17513141,
-0.39588965
],
[
-0.28017826,
-0.01825718,
-0.60179001
],
[
0.3750933,
0.4326131,
1.06950244
],
[
0.21279644,
0.24857362,
-0.59131507
],
[
0.13817503,
0.40890809,
0.30928346
],
[
0.78553408,
-0.02938224,
0.57210871
],
[
0.51605845,
-0.20156393,
0.24266234
],
[
-0.32744967,
-0.44093014,
-1.29051137
],
[
-0.16323361,
0.49552593,
0.31322079
],
[
0.61545457,
0.92569655,
-0.03571665
],
[
-0.73427343,
0.03755006,
0.0374927
],
[
-0.081739,
0.38742362,
-0.4502642
],
[
-0.36817359,
0.85720111,
-0.15447935
],
[
-0.55465436,
0.60509517,
0.46473656
],
[
0.16210518,
-0.03708905,
-1.97440838
],
[
0.4188598,
-0.03200687,
0.5446537
],
[
0.00694552,
-1.08310362,
0.03406741
],
[
-0.92131521,
-0.93490514,
-0.07519408
],
[
-0.8170426,
-0.89491274,
0.0342522
],
[
-0.56205366,
-1.43526488,
-0.2476282
],
[
0.08479648,
0.22267991,
1.00904324
],
[
0.95891013,
-0.43401461,
-0.11615188
],
[
0.47119416,
0.60038726,
-1.02272499
],
[
0.20064275,
0.11381003,
-0.56668215
],
[
0.29497042,
0.36787112,
-0.20950371
],
[
0.80855787,
-0.25044229,
0.99331925
],
[
0.28072106,
0.13063766,
0.25783206
],
[
-0.15111896,
0.44161199,
0.73774775
],
[
-0.27213913,
-0.42596256,
-0.31710798
],
[
-1.56243839,
0.46588123,
-0.56313967
],
[
-0.53638636,
-0.10181112,
0.91886619
],
[
0.27974632,
0.15562885,
0.78918541
],
[
-0.16888845,
0.19634947,
-0.44474818
],
[
-0.56210992,
0.34008142,
-0.50486232
],
[
0.00178896,
-0.00335273,
-0.11348174
],
[
-0.73936433,
0.5036865,
0.30264103
],
[
-0.14786172,
-0.19155453,
-0.15415513
],
[
0.21111524,
-0.86885409,
0.09606128
],
[
0.58453582,
1.02881768,
-0.0766548
],
[
0.25108302,
-1.3908461,
0.59296757
]
] |
[
[
0.00375388230106422,
0.0009317210104180794,
0.0033838590512529844
],
[
0,
0.002718338467468917,
0.0015558721414592246
],
[
0,
0,
0.002780019307594181
]
] | true
| null | null | null | null | null | 2.437948
| 0.978004
| null |
CO_8387266857419969421383830
|
8387266857419969421383830765561209064269594269875060544194465440263751482552359208145479196312108924021590687357711716699745493282637327739047971739110497
|
6906664325833807100502070919067454852106589306454794624763283889042481886753716683695749495661175954347356516249189960693965571375119324861729917701018465
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.337722970300001,
4.3915308894,
4.3246583058
],
[
4.3552504317,
4.40254914185,
10.234835046
],
[
4.31229890195,
9.9900055456,
4.178842776
],
[
4.3226234554,
10.207075524350001,
10.203063631800001
],
[
10.25956541535,
4.31514306785,
4.43469052885
],
[
10.038055763000001,
4.1790508857,
10.03450633645
],
[
10.08454515765,
10.17465665775,
4.4312914037499995
],
[
10.1919644478,
10.112281556,
10.01198424225
],
[
3.08271742445,
0.12203321575000001,
0.06586672005
],
[
2.85176190405,
11.35614167125,
5.73454371505
],
[
2.7331046901,
5.690412897,
11.52295315745
],
[
2.855496317,
6.0058378323,
5.8220307206
],
[
8.66204598825,
0.05469816615,
0.0007630689000000001
],
[
8.7645631388,
0.0521430415,
5.7907448957000005
],
[
8.60786809635,
5.7836691659,
0.0776017948
],
[
8.5725703789,
5.6492302997,
5.6889792524
],
[
4.31296947765,
1.5695517957499998,
1.5570305288
],
[
4.2003821299499995,
1.5602099825500002,
7.2713066714000005
],
[
4.30196278685,
7.061809573400001,
1.2392123319500001
],
[
4.45247234655,
7.2072782537,
7.28912317405
],
[
10.082625923750001,
1.3426081679,
1.3256819123
],
[
10.15176459075,
1.4690232490000001,
7.13585038
],
[
9.9997404549,
7.1959825216499995,
1.51907363185
],
[
10.03360452775,
7.2175681222,
7.0615783404
],
[
2.81212856785,
2.8817875091,
3.0886023043
],
[
2.9172124047,
3.0270480797,
8.8097229437
],
[
2.8905281165,
8.584756358,
2.539400806
],
[
2.98553019455,
8.57216572115,
8.870063195050001
],
[
8.8306264069,
2.7571297988,
2.9530766429999997
],
[
8.57168013185,
2.79612724425,
8.516033910400001
],
[
8.6659422643,
8.7523771597,
2.92922495905
],
[
8.6490853786,
8.78441449185,
8.69166693555
],
[
1.42491555425,
4.1754667742,
1.4435413724
],
[
1.4015841445500001,
4.40617949995,
7.356435100350001
],
[
1.5235942370000002,
10.2402690215,
1.3672691673500001
],
[
1.5271089786,
9.91095854455,
7.339751639399999
],
[
7.36334896705,
4.18283154525,
1.58372637865
],
[
7.21004148805,
4.2292284467000005,
7.1289827599
],
[
7.13015048655,
10.1078187591,
1.6471998371499998
],
[
7.116889274,
10.30035491655,
7.20816850075
],
[
11.52889584555,
0.10124536904999999,
2.8727925454000003
],
[
0.1633661145,
0.08829632105,
8.563610100150001
],
[
0.09325626890000001,
5.83573127585,
2.847403162
],
[
11.4524617774,
5.96445868695,
8.672648021299999
],
[
5.72594184745,
0.06269882795,
2.8819262488999997
],
[
5.6204880378,
0.18480141360000002,
8.74131266065
],
[
5.76173671585,
5.6670121174,
2.8929213780500005
],
[
5.80691964405,
5.6564447693,
8.698129897900001
],
[
1.38743268495,
1.32210936245,
4.46149043355
],
[
1.4476341965,
1.4986326346499999,
10.0539183468
],
[
1.5244266758,
7.29030246235,
4.153441830949999
],
[
1.38549032775,
7.1952310144,
10.10852401975
],
[
7.23882999655,
1.50785883135,
4.41438827145
],
[
7.3470123556,
1.4449981403,
10.16892207935
],
[
7.2318351983,
7.229268511999999,
4.1938382360499995
],
[
7.23302604825,
7.18451336485,
9.9938440134
],
[
11.52616729615,
2.805318756,
11.54982243205
],
[
0.16270710045,
2.8792670694,
5.9208250198500005
],
[
11.52938143485,
8.68475306885,
0.053807919100000004
],
[
0.1155240068,
8.59436408915,
5.6949450638000005
],
[
5.868335128850001,
2.92584895725,
0.0789429462
],
[
5.6619481147,
2.9649388959,
5.7639218677
],
[
5.75637211025,
8.5389491007,
11.52424806225
],
[
5.8156255665,
8.8413093715,
5.676400177200001
]
] |
[
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
] |
[
"train_Snapshot_68000_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_1022270767598154453194464
|
10222707675981544531944642722189280172160395952710901269117413753036929425908790875610679398227266403338444651723844861006747388805462468794602227096411531
| 2025-04-16T21:57:13
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -280.956795
|
[
[
1.31643738,
0.08698457,
1.148128
],
[
0.18118334,
0.29265648,
-0.05046892
],
[
-0.57911259,
-0.23026195,
-0.95170786
],
[
-0.18886405,
0.37831343,
-0.70629293
],
[
-0.77475729,
-0.31194115,
0.51005148
],
[
-0.19091236,
0.67389005,
-0.46590929
],
[
-0.95579089,
0.67485986,
-0.88076774
],
[
-1.50558029,
0.69982861,
0.06193707
],
[
-0.19679696,
-0.27687546,
-0.79661909
],
[
-0.01084094,
-0.34910165,
-0.35996699
],
[
0.20791371,
0.60556913,
0.093858
],
[
-0.09980485,
1.03081301,
-0.34618687
],
[
1.35404901,
-0.08836091,
-0.70806097
],
[
0.96738618,
0.44544479,
0.69574433
],
[
-0.23193003,
1.08027438,
0.75787081
],
[
0.32364656,
0.46041874,
0.56167544
],
[
-0.27254376,
0.22809368,
-0.62765633
],
[
-0.80139768,
0.11662395,
1.52067077
],
[
0.63342285,
-1.07969778,
0.40956688
],
[
1.06407431,
-0.13000399,
-0.05873279
],
[
-0.97122851,
0.84197344,
0.03083851
],
[
-0.18628162,
-2.51793764,
0.81857643
],
[
-1.36283305,
-0.97103625,
-0.21980327
],
[
-1.88912811,
0.736424,
-0.64523533
],
[
-0.72942925,
-1.2483028,
-1.43561318
],
[
1.4388578,
-0.07431965,
-0.72523741
],
[
-0.1633513,
0.76819078,
1.47018162
],
[
-0.86873466,
-0.52365676,
0.00302136
],
[
-0.35950661,
-1.39395068,
0.28358615
],
[
-1.19849914,
0.25707415,
0.01092375
],
[
0.83657732,
-0.58674963,
1.07407674
],
[
0.54541244,
-0.68755996,
0.41228075
],
[
-0.01776532,
-0.11461664,
0.06054412
],
[
0.22146611,
-0.06525761,
0.95724308
],
[
-0.10792272,
1.3627124,
0.16088845
],
[
-0.33406426,
-0.06963761,
0.0465409
],
[
0.49615796,
1.23186456,
0.63183985
],
[
0.47706503,
0.81228508,
-0.25317042
],
[
-1.32647703,
0.42035887,
0.31615117
],
[
-1.55454019,
-0.72605309,
1.37962283
],
[
0.2743525,
-0.62886119,
0.59729919
],
[
0.34432995,
0.94846764,
-1.25549466
],
[
0.38233566,
-0.0272385,
0.41618626
],
[
0.71080691,
0.60311883,
1.1902896
],
[
0.51319159,
-0.27897379,
-0.4103731
],
[
0.3270617,
-0.38364914,
-0.49516737
],
[
0.46294644,
0.25102828,
-0.99057055
],
[
-0.20621868,
0.236566,
-0.10310745
],
[
0.11249578,
-0.02553912,
0.69882509
],
[
0.23649833,
-0.48311923,
0.80312784
],
[
0.05296235,
0.05801753,
0.45420544
],
[
0.15010615,
-0.73206075,
-1.15228774
],
[
1.12601625,
0.52611839,
-1.81163318
],
[
0.43117483,
-0.77805525,
-1.51146017
],
[
-0.88735572,
-0.71966246,
0.17113288
],
[
1.04737561,
-1.16910945,
-1.21456706
],
[
0.23534399,
-1.15393252,
0.45876053
],
[
1.03102052,
-0.09832995,
-1.99540824
],
[
0.68100989,
0.59117338,
0.16943052
],
[
0.90005324,
0.11476429,
0.51173403
],
[
-1.66021402,
-0.17161687,
0.31012557
],
[
-0.62675532,
1.45035641,
0.31418389
],
[
0.37968293,
0.43894916,
0.15364521
],
[
0.79622258,
-0.32774442,
0.50673439
]
] |
[
[
0.0052810769675163145,
-0.004018522050824324,
-0.0011581331395745206
],
[
0,
0.0036675585036723066,
-0.00022510130613435052
],
[
0,
0,
0.002828077947946549
]
] | true
| null | null | null | null | null | 2.6542
| 1.226187
| null |
CO_1021174808615965562159710
|
10211748086159655621597105229636596575471720269560197894437071183716836511263277245516385903482642867796712430266365612438615817840283328614565822478121971
|
2505450176984510583652021995336662868248706658076000886127588145189386231476681142412548977807498760426498844435468598268828295094158639839623474962365972
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.455166211,
4.43540735115,
4.35812928255
],
[
4.252155198650001,
4.0871588915,
10.01397284605
],
[
4.143464127,
10.14524382015,
4.4880475436
],
[
4.4672596969,
10.4045138214,
10.4314524659
],
[
10.17058695695,
4.53888411865,
4.1534765159
],
[
10.25401582335,
4.3396422042000005,
10.1006967827
],
[
10.532142875749999,
10.0186090677,
4.28388036625
],
[
10.040229353199999,
9.8944831933,
10.08923918755
],
[
2.83300890775,
0.1958774743,
0.301065366
],
[
2.61999706815,
0.10630937175,
5.8079948775
],
[
2.87865430195,
5.57263436845,
11.444646102
],
[
2.94506441955,
5.7031538353,
5.79591295325
],
[
8.5242658052,
11.48123872425,
0.10996285315000001
],
[
8.83295029855,
11.52632915925,
5.39007591495
],
[
8.6220542409,
5.7125650184,
11.36118255065
],
[
8.5535167797,
5.6452068455,
5.72476255915
],
[
4.32351370245,
1.5977044135,
1.81995401145
],
[
4.35570133605,
1.3152648656500001,
7.063555382550001
],
[
4.27389110065,
7.08945347855,
1.32999440775
],
[
4.16911942835,
7.2678612997,
7.340942489350001
],
[
10.22513482165,
1.3188836621,
1.36303760345
],
[
9.9707900833,
1.5910333414500002,
7.107639954
],
[
10.13645696615,
7.26907527295,
1.3600778210500002
],
[
10.24178359765,
6.9587490253,
7.265861134250001
],
[
2.8549760427499997,
3.14882693915,
3.253679543
],
[
2.64550206805,
2.70781936155,
8.5966879808
],
[
2.9670662395000003,
8.534081646050002,
2.69757573965
],
[
3.13081388845,
8.97113513935,
8.846905210100001
],
[
8.78871542565,
3.0113704823000003,
2.7779407688
],
[
8.83785243815,
2.80380417985,
8.85147206185
],
[
8.80783839475,
8.849229101750002,
2.74659713565
],
[
8.54083364965,
8.69199066175,
8.44320707705
],
[
1.50418222665,
4.3414226983,
1.49195000095
],
[
1.4782263224,
4.2244188003,
7.00815195575
],
[
1.4870825463,
9.7625647668,
1.206342561
],
[
1.4242218552500001,
10.064266023550001,
7.313888228350001
],
[
7.200295017100001,
4.3342544753,
1.4115387252
],
[
7.15567860975,
4.0976337464000006,
7.4065548531
],
[
7.186328543899999,
10.106685717400001,
1.5457926050000002
],
[
7.42730801485,
10.363400594000002,
6.94141811195
],
[
0.22257332415,
11.5148484408,
2.6288995386500003
],
[
11.39554377445,
11.407937863250002,
8.7960339501
],
[
0.03259229135,
5.884047411200001,
2.70719503245
],
[
0.17643077899999998,
5.6205111611000005,
8.54344658255
],
[
5.6427673373500005,
11.5265719539,
3.10079984505
],
[
5.89753985675,
0.17780661535,
8.7720319647
],
[
5.87876373715,
5.9351961508,
3.02537164045
],
[
5.7169121988,
5.73928399155,
8.74015649565
],
[
1.1862715366,
1.6007566891,
4.29551138615
],
[
1.2625206183500002,
1.4205799355,
10.108419964900001
],
[
1.54117950665,
7.139943204100001,
4.19927221155
],
[
1.60645658255,
7.271584151000001,
10.1160506539
],
[
7.178917526249999,
1.38879695965,
4.3932651369
],
[
7.25758299285,
1.5891950391,
10.41930117175
],
[
7.44090451525,
7.523628121,
4.3858425576
],
[
7.03497498375,
7.443794927750001,
10.1921263109
],
[
0.01601288525,
3.0113011124000004,
0.01989759965
],
[
11.234108455500001,
3.1300623812,
5.90924024655
],
[
11.4632141119,
8.43754186855,
11.360199810400001
],
[
0.0342456073,
8.42949496015,
5.784952509050001
],
[
5.78282516545,
2.93202287835,
0.1210042289
],
[
5.8375002083,
2.7155309821,
5.7919010607
],
[
5.65127671175,
8.69238375785,
0.15493767165
],
[
5.66219090935,
8.77350029425,
5.800017339
]
] |
[
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
] |
[
"train_Snapshot_88000_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_1064609262259156965309695
|
10646092622591569653096951534175808736375892396113134027386060109564795981692774476851855293134129828663807121787923737871292510250953974916257760671408893
| 2025-04-16T18:44:52
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -248.276247
|
[
[
-1.66008785,
-0.38261775,
1.92402006
],
[
-0.22109287,
-0.54794835,
0.84050406
],
[
-0.30060207,
-0.12904322,
0.03518124
],
[
-0.74111143,
0.40626111,
-1.31818562
],
[
0.56092894,
0.34555041,
0.70300663
],
[
-1.61645251,
-1.4921422,
3.32338605
],
[
-0.2304942,
0.28344519,
-0.90903021
],
[
-0.68492068,
-1.58462103,
-1.02976406
],
[
1.31613465,
-1.93604535,
-0.89906211
],
[
0.40857799,
1.40165251,
0.73259884
],
[
-0.45114731,
-0.74114094,
0.43861079
],
[
0.1482227,
0.22065989,
-0.0233979
],
[
0.46541161,
-0.53241579,
-0.00769294
],
[
0.35476846,
0.44128248,
-0.26381412
],
[
-1.6343953,
-0.4310444,
-0.42670517
],
[
0.45339911,
0.89067655,
-0.94092942
],
[
-0.82704257,
1.36258037,
-0.75239498
],
[
0.23606777,
-0.46328175,
1.18349991
],
[
-0.21961791,
0.34867964,
-0.20466037
],
[
0.75391005,
-0.26956696,
0.85512472
],
[
0.3703661,
-0.03476548,
-0.19901548
],
[
0.76080482,
0.49207923,
0.32213639
],
[
0.67523531,
-0.87578236,
0.34907377
],
[
-0.24214264,
-1.14745952,
0.62679448
],
[
0.66904948,
1.56805997,
-0.85410767
],
[
0.33360469,
0.11169188,
-0.08823127
],
[
-1.46997514,
-1.33804082,
0.94742174
],
[
-0.46707355,
-0.34464149,
0.28182128
],
[
-0.32971761,
-0.77952282,
-0.94672256
],
[
-0.11311682,
0.06409889,
0.3014278
],
[
-0.67915127,
0.02328691,
0.01329828
],
[
1.17149682,
-0.27186666,
-2.32388079
],
[
0.32119968,
-0.11140623,
0.02234544
],
[
-0.7865023,
-0.2994619,
-0.07566183
],
[
-0.43805575,
-0.1709155,
0.00469726
],
[
-0.01034415,
0.01586505,
0.9239974
],
[
-0.28839491,
1.15761644,
0.76932104
],
[
0.08837321,
0.0055756,
0.23867857
],
[
0.69732854,
1.66937672,
-0.25077074
],
[
-1.49876006,
2.93348136,
0.96815992
],
[
-0.00705747,
-0.25738387,
-0.14183312
],
[
0.08104547,
0.11115988,
-0.2048163
],
[
-0.60026851,
0.33652073,
-0.86972425
],
[
0.4307659,
-0.24567984,
-0.02448051
],
[
0.23914828,
-0.26694305,
0.46894788
],
[
0.76108544,
0.06329439,
1.43194561
],
[
0.93010968,
-2.26476495,
0.61669472
],
[
1.35379406,
-0.85304254,
-2.38519114
],
[
-1.07729719,
2.05644898,
0.35934415
],
[
0.05152098,
0.68598109,
-0.02436187
],
[
0.77588564,
-0.34086282,
0.91624508
],
[
0.16842073,
0.19763957,
0.04224044
],
[
-0.38445555,
0.13971025,
-0.16888464
],
[
-0.24247342,
-0.48749229,
0.0319233
],
[
0.46726588,
0.77420424,
0.9806186
],
[
-0.17830916,
-0.03209556,
-0.85228229
],
[
-0.08989318,
-0.0353986,
-0.00230035
],
[
2.2088408,
0.92976456,
-2.51677311
],
[
1.26782587,
0.71357126,
-1.22304781
],
[
0.24533825,
-0.56666994,
0.08085314
],
[
-0.16567667,
-0.16382625,
0.00583181
],
[
-0.81240781,
0.38179877,
0.04965816
],
[
-0.29788908,
-0.73412367,
-0.86168595
]
] |
[
[
-0.0026834611017187548,
-0.0004248164847519413,
-0.0022301194160578284
],
[
0,
-0.0021890248955503924,
0.0009929658561648638
],
[
0,
0,
0.0018758150387310907
]
] | true
| null | null | null | null | null | 3.985511
| 1.226038
| null |
CO_1107196663837725947668656
|
1107196663837725947668656213247950145678203481748263238666746011883249601864983315155537699963751298033444196003625363990455333195986454335892837799627259
|
8837521861835880141727259456664062221625044795539303528326869974978171512779412152508098112939208237887596243921130467966398383841285690561304219591118127
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
10.422677173550001,
0.65731448745,
10.77190837345
],
[
1.3489208288,
9.8416233295,
7.6136702512
],
[
10.36463769055,
9.50322539565,
8.36012506015
],
[
4.82667671045,
0.7612652826,
11.4410388672
],
[
1.584639749,
2.0877333871,
10.4942091021
],
[
2.4357506137500002,
9.19600923185,
1.7965185469
],
[
10.82301086645,
10.5509074337,
3.1316925738500005
],
[
1.35364954365,
4.12076860805,
1.7905411738500001
],
[
1.67707514075,
5.09532320985,
5.4214657947000005
],
[
2.12321609095,
6.06375013715,
2.84401559855
],
[
5.9283054074,
10.5038052716,
8.5956705556
],
[
8.4539016033,
3.83020122025,
11.2264315199
],
[
6.8557694087500005,
11.10451392065,
4.410596050250001
],
[
9.14365808065,
6.81611294925,
8.097166892550002
],
[
4.5147549551,
2.7522392208500004,
2.26658055095
],
[
6.3103716933000005,
4.35086856635,
1.49555723575
],
[
1.5018236500500002,
11.15730441455,
0.8419424763
],
[
9.95540152715,
8.413112102100001,
5.58872818525
],
[
4.4112781876,
5.51970513475,
4.296031660400001
],
[
5.796317611,
0.21269967505,
2.01474469065
],
[
3.21179168505,
8.07480666145,
5.64107933645
],
[
11.44465766365,
1.7026726338500002,
1.4781107058999998
],
[
8.20933802085,
7.4685946670000005,
1.5754829222
],
[
5.821417953150001,
6.40491130535,
10.63138807935
],
[
6.45999100595,
9.222705081700001,
1.50709576245
],
[
4.4042602660500005,
8.0451741525,
8.10146782635
],
[
4.8088833311000005,
7.78405428725,
2.3433383453
],
[
3.5058738144499997,
6.8696318271,
0.02299612185
],
[
4.7581739342,
5.2766908134,
8.73543934245
],
[
1.9233267241,
6.9705419083,
8.3271165494
],
[
5.5598356219,
1.04185496645,
7.0170428646000005
],
[
2.55559867765,
1.18114972565,
3.7644501167
],
[
9.5836135481,
4.698712368250001,
1.96909929645
],
[
4.32376805875,
10.57018070425,
4.33970001245
],
[
9.04998559235,
0.6219589617500001,
1.5075582284500002
],
[
3.32208982605,
1.1959139527,
8.1394709699
],
[
7.87946102305,
6.26293424335,
5.868508553600001
],
[
5.82992732755,
2.47570767615,
9.36353754035
],
[
7.20585617075,
8.306109031350001,
10.5061176016
],
[
1.5028179519499998,
2.18608834365,
5.6026021652499995
],
[
6.8895178651,
9.1130312698,
6.56194163565
],
[
11.02066883485,
7.4539576181000005,
2.38212768105
],
[
8.65864686315,
9.21018381475,
3.6584991561
],
[
0.8169924356000001,
9.6503705152,
4.88934085345
],
[
9.3104117586,
6.74928661225,
10.623075253
],
[
7.902144980349999,
0.52359244355,
8.504183219149999
],
[
2.2662452631,
0.0671500632,
6.0905384802
],
[
0.18349494715,
0.7339219803499999,
8.907152968250001
],
[
0.6618582159,
7.06734760375,
5.98092247655
],
[
2.4015396914,
3.6782695776,
8.27313520555
],
[
6.5230135601,
2.7518114398,
3.7117636776500005
],
[
9.236821856350002,
2.415922384,
3.6127497070500003
],
[
4.32559479945,
3.08648652235,
5.77255842025
],
[
3.71393726785,
4.26383246515,
11.12083897045
],
[
11.26420343045,
5.1399164939,
7.93229776355
],
[
7.6240294896,
5.17993136455,
3.6933228459
],
[
0.5384260405,
9.1758110293,
10.69347413985
],
[
3.9327183708,
9.3837588662,
0.11541995195
],
[
7.8185426892,
1.1011546692999998,
6.14528289295
],
[
8.2171883812,
3.7655137885,
6.4592857453
],
[
11.307813974250001,
5.0921553177500005,
11.417487786150001
],
[
10.393229651,
2.82706621965,
8.5852419473
],
[
10.88283084355,
3.7393497745500004,
5.901944845400001
]
] |
[
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
] |
[
"train_Snapshot_33_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_1022708434273010287283554
|
10227084342730102872835540100279951344638568609599759535556135957501188732028105344413860045125545771314868188799406220195244463928509558251266126424248003
| 2025-04-16T18:23:00
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -281.687036
|
[
[
-0.00997035,
0.26175882,
-0.17047596
],
[
-0.70448262,
0.4216763,
-0.16082885
],
[
-0.81285946,
-0.54706046,
-0.46355683
],
[
0.2917488,
0.8756367,
-1.52242539
],
[
1.19435828,
1.71783535,
0.44964243
],
[
0.15334628,
-0.94908737,
0.3692171
],
[
-0.47030203,
-0.36604539,
0.10288258
],
[
-0.18610431,
0.71601516,
0.13895323
],
[
-2.459646,
-0.31955457,
-1.6401972
],
[
-1.24157667,
0.83388635,
0.49283051
],
[
0.28316512,
-0.27688225,
0.72264743
],
[
-0.02620778,
1.01749913,
0.85374701
],
[
0.11325549,
-0.68999696,
-0.62744155
],
[
-1.20179685,
-0.51043614,
-1.1203006
],
[
-0.41934934,
-0.05896199,
-0.41588693
],
[
0.83465071,
-0.5364668,
0.61890989
],
[
1.35960779,
2.07012613,
1.53736843
],
[
0.14368245,
-0.75488656,
-1.13552886
],
[
-0.94412731,
-0.36894599,
-0.66976918
],
[
-0.52170706,
-0.55312441,
0.29742741
],
[
1.64541304,
0.76935308,
0.57853141
],
[
1.31848718,
-0.65004969,
0.84981904
],
[
0.41503884,
-0.73835963,
-0.14474054
],
[
-0.82068848,
-0.43681159,
-0.92675429
],
[
1.41077071,
-0.41052711,
0.79177318
],
[
-0.96495525,
0.18633258,
0.3619754
],
[
0.59610429,
0.12370692,
0.78131633
],
[
-0.67129594,
-0.18452367,
-0.39114526
],
[
-1.14527974,
-0.83948024,
-0.40971026
],
[
-0.57116589,
0.53979504,
1.46628184
],
[
0.53243232,
0.34792231,
1.23150469
],
[
-0.51842387,
-0.31146106,
0.41066593
],
[
0.08072565,
2.18650517,
-0.00264968
],
[
-0.22154858,
-0.13062733,
0.07810653
],
[
-0.22126929,
0.11453904,
-0.57363157
],
[
0.74138267,
0.43622953,
0.15943946
],
[
0.75069382,
0.00961123,
-0.34402091
],
[
-0.60436582,
0.4062887,
-0.83622193
],
[
-0.77438086,
0.08067425,
-1.29195234
],
[
0.4301314,
-0.73050418,
0.05699185
],
[
-1.22288792,
-0.09315555,
-0.04317871
],
[
-1.16044177,
-0.252647,
-0.79361464
],
[
-0.49866222,
-0.20765511,
0.51181935
],
[
0.54783687,
0.42783302,
-0.30513551
],
[
0.85154583,
0.24939056,
-0.33249983
],
[
0.60723794,
-1.07870686,
0.68344506
],
[
-0.52013958,
0.02831949,
1.02047682
],
[
-0.10976017,
-0.72607578,
-1.07104432
],
[
0.32303396,
-0.00004522,
1.1629783
],
[
1.67178655,
-0.73964674,
0.13584734
],
[
0.33581223,
-0.98881358,
-0.46953381
],
[
-0.36205801,
0.78537649,
0.2948978
],
[
-0.18860388,
-0.22837839,
-0.49764057
],
[
-0.87628038,
0.80893817,
-0.11687549
],
[
-0.81382254,
1.13970462,
0.29387346
],
[
1.23155658,
0.09375532,
0.31054922
],
[
-3.00853099,
-0.40193534,
-0.60454087
],
[
0.76023645,
0.43464139,
-0.72131504
],
[
1.33866877,
-0.60835477,
-0.41357097
],
[
-0.11521325,
0.34270329,
-0.25617394
],
[
0.99000777,
-1.67653255,
-0.34925115
],
[
1.25360575,
0.90588419,
0.32974302
],
[
0.88131873,
-0.4530046,
1.24803851
],
[
1.30026197,
-0.51319342,
0.47991242
]
] |
[
[
0.0037209660798965018,
0.002178857414769237,
0.0020723793974362806
],
[
0,
0.004667492667734726,
-0.000802873212166647
],
[
0,
0,
0.005109481416544709
]
] | true
| null | null | null | null | null | 3.09488
| 1.26795
| null |
CO_7638558830211058951183439
|
763855883021105895118343914814218568590119750183080110006476730856799373180999479673392955302459290843056184779720803554397833182173830386156645003203494
|
5316437802184842618003788180735761378705681803781504746401131568169518516248327047944168129617001974272028067102066231003506522162635503638249085456824792
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.3389716285,
4.0342065345,
4.0582316432
],
[
4.43355748715,
4.51284728285,
10.1094836367
],
[
4.3422551371,
10.1498569185,
4.19765358055
],
[
4.2609767376,
9.9663272864,
10.20069349355
],
[
9.986028338,
4.157002819150001,
4.42810038835
],
[
10.09606056105,
4.380477952,
10.14959100055
],
[
10.2424426117,
10.09215272335,
4.2591037502999995
],
[
10.0347491311,
10.16670224255,
10.064185092
],
[
3.02860890245,
11.3997869,
0.0873367041
],
[
2.9870332090500002,
11.359852960900001,
5.79873399585
],
[
2.9575856865,
5.919761348050001,
11.5441225386
],
[
2.93322528995,
5.5568989628,
5.43188284135
],
[
8.556673110150001,
11.5537649547,
0.11273764915
],
[
8.904089131000001,
11.523103458900001,
5.901852352200001
],
[
8.653455682299999,
5.89335453945,
11.554019311000001
],
[
8.56435004575,
5.74871829795,
5.89589810245
],
[
4.2968756608500005,
1.24880850145,
1.3067901762
],
[
4.087170453150001,
1.4883774510999999,
7.382633799250001
],
[
4.57160358815,
7.3638692413,
1.47310451145
],
[
4.4200881649,
7.1860741876,
6.984427449949999
],
[
10.05947950045,
1.40607006475,
1.3180974698999999
],
[
10.13687318555,
1.4100819573,
7.2978984664
],
[
10.112709337050001,
7.246217890900001,
1.471104346
],
[
10.13784436415,
7.26440436635,
7.4399448983
],
[
2.6930551345000002,
2.63620650145,
2.6967317392
],
[
2.94920349025,
3.10070735185,
8.7017833793
],
[
2.8276211788500003,
8.61103598845,
2.76655254355
],
[
3.00407508115,
8.5137447037,
8.65050746155
],
[
8.776610378099999,
2.9082868109,
2.8510103968
],
[
8.7434515659,
2.82903170015,
8.588224853
],
[
8.626008325199999,
8.5559216029,
2.83543685425
],
[
8.5737034206,
8.92565160825,
8.4728164627
],
[
1.59646731695,
4.3202880021,
1.4957769071
],
[
1.4677861524500002,
4.34728445485,
7.09007780765
],
[
1.41994404475,
10.01709449155,
1.3856406292
],
[
1.41730798855,
9.984560008450002,
7.295470519899999
],
[
7.2545422789,
4.29329154935,
1.3981387728499999
],
[
7.124936182400001,
4.26135827205,
7.4067398395
],
[
7.2643696814,
10.2774281646,
1.83630218455
],
[
6.96199784895,
10.402594587500001,
7.0648502873500005
],
[
0.12221820215000001,
11.5479378831,
2.76659879015
],
[
0.2023519983,
0.0333437986,
8.84025726135
],
[
0.0452985447,
5.75648772675,
2.92721323195
],
[
11.535775027300001,
5.646432380399999,
8.67663679055
],
[
5.7292369177,
0.23556861875000001,
3.1180613884999997
],
[
5.59744566935,
0.20058306585,
8.745671402700001
],
[
5.841512100849999,
5.6722148598999995,
2.7291274825
],
[
5.83723429035,
6.0215154297,
8.76730324985
],
[
1.4118393281000001,
1.311322343,
4.305454405150001
],
[
1.4790356379000003,
1.60835269315,
10.1579731968
],
[
1.42369001935,
7.3344564037,
4.39822508475
],
[
1.40907609375,
7.1319425423,
10.0680466831
],
[
7.39137440665,
1.5688696584000001,
4.58094540135
],
[
7.2665432716,
1.4621556289,
10.1847731015
],
[
7.30600318305,
6.976796760949999,
4.23770313615
],
[
7.175622456,
7.48761358125,
10.11555350295
],
[
0.29629040455,
3.0025373817,
0.09245851505000001
],
[
11.499483007950001,
2.7448282032,
5.842182676549999
],
[
11.3360590852,
8.7227330891,
11.52380871955
],
[
11.497297856100001,
8.60525516345,
5.88727311155
],
[
5.610741566850001,
3.0711673361,
0.061045512
],
[
5.5267230563,
2.7229073148,
5.82812371015
],
[
5.867051785699999,
8.95696055645,
0.0340374976
],
[
5.7210975161,
8.6992629396,
5.51903455905
]
] |
[
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
] |
[
"train_Snapshot_68000_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_1023491318493432355511697
|
10234913184934323555116973664118636568994115063765261663706972495412454817264837671850370452279014881002457595348572294822628472068184127947371114842460666
| 2025-04-16T21:13:01
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -278.243752
|
[
[
0.30265708,
0.17171198,
-0.43733695
],
[
0.15923224,
0.2959845,
0.07510029
],
[
0.09163827,
0.32419084,
-0.97525127
],
[
-0.71173693,
0.01236457,
-0.25454662
],
[
0.59839828,
-0.40826601,
0.2228706
],
[
0.18449407,
0.18264643,
-0.23717044
],
[
0.52345404,
-0.7118444,
0.13920051
],
[
-0.13310677,
1.05316538,
0.5882568
],
[
-0.41189078,
-0.53109111,
-0.34722772
],
[
-0.39085588,
-0.08713502,
0.41936038
],
[
0.43183615,
0.76273469,
-0.11918764
],
[
0.41277882,
0.15176029,
-0.35362413
],
[
-0.77860027,
0.56344896,
1.23389086
],
[
0.36391101,
-0.21725251,
0.1880926
],
[
0.22189045,
0.89246359,
0.62233805
],
[
0.33596449,
0.66635497,
-0.8641453
],
[
0.98510346,
-0.38582873,
0.26719359
],
[
-0.90310338,
0.02488552,
0.51808799
],
[
-0.1914931,
-0.71271298,
0.04386416
],
[
0.0303753,
-0.21169246,
-0.21270412
],
[
0.17741909,
-0.42951035,
0.09705487
],
[
-0.09372122,
0.81930594,
-1.3674475
],
[
-0.89638593,
0.16017468,
-0.44479701
],
[
-0.30364833,
0.22458473,
-0.32078215
],
[
-0.22483409,
0.37139776,
-0.36860003
],
[
-0.07855434,
-0.69765578,
-0.39309795
],
[
0.63092036,
0.06161503,
0.38959441
],
[
0.20678903,
-0.39087165,
-0.05530916
],
[
0.19953691,
0.65779751,
-0.13869685
],
[
0.01019489,
0.31096113,
-0.27489083
],
[
0.47276932,
-1.19335612,
-0.35855262
],
[
0.72072819,
-0.39498739,
0.02642256
],
[
-0.18183923,
-0.49763901,
0.78032597
],
[
0.40859665,
0.21664153,
-0.54609123
],
[
0.776379,
-0.03405837,
-1.22792626
],
[
0.00865943,
-0.09789836,
-0.02097517
],
[
0.28893522,
-0.41858858,
-0.55527605
],
[
0.09504827,
0.34646261,
-0.0917652
],
[
-0.26084354,
0.79129514,
-0.632543
],
[
0.39564189,
1.21156425,
-0.174232
],
[
-0.95852809,
-0.21076051,
0.38602155
],
[
0.19004309,
-0.39191022,
0.82720916
],
[
0.44893621,
-0.08825291,
0.12488509
],
[
0.03665418,
-0.34394121,
0.70982877
],
[
-0.74338931,
0.49773879,
-0.48659718
],
[
-0.69168762,
-0.60890265,
0.04505727
],
[
-0.44887836,
0.39914849,
0.3959198
],
[
-0.01081473,
-0.05871226,
-0.21942607
],
[
0.24378077,
0.4446227,
0.03740646
],
[
0.43042401,
0.56587364,
-0.07286437
],
[
-0.00990436,
-0.58432347,
-0.11780694
],
[
-0.29640785,
-0.08101458,
-0.37113679
],
[
0.17439694,
-0.79591988,
0.43306256
],
[
0.38611045,
-0.57281268,
0.67292901
],
[
0.19241471,
-0.50602758,
-0.20116028
],
[
-0.61734066,
-0.25161445,
0.04910177
],
[
-0.39198675,
-0.02627144,
-0.15877184
],
[
-0.75640266,
-0.52138793,
0.96407411
],
[
0.41910569,
-0.38150046,
0.31053784
],
[
-0.97280968,
-0.04259583,
0.79738169
],
[
-0.32765209,
-0.01132327,
0.58369512
],
[
0.17312072,
0.75759441,
-0.03593058
],
[
0.05807732,
-0.04082987,
0.48710741
]
] |
[
[
-0.0014202785451105742,
0.0016892832755533368,
-0.0009736065485845841
],
[
0,
-0.0015923945443206407,
-0.002909358855625114
],
[
0,
0,
-0.0019109040727802388
]
] | true
| null | null | null | null | null | 1.596859
| 0.784245
| null |
CO_7716791375458611633544674
|
7716791375458611633544674619625055664872186230961889693735817619020939640328860952630636419660505492497119708835441955098831430085947415631937481277380616
|
3450885316580803672895564897749153843137463524312313040292856266579255621764055462740174706925146833861807671981940265080039041041824842553454010966456280
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.323594634,
4.3369599014,
4.42292076915
],
[
4.29065549315,
4.39292984905,
10.15974212925
],
[
4.343711905,
10.1806802774,
4.515518024
],
[
4.46197602285,
10.089065762799999,
10.2180475302
],
[
10.02867926485,
4.45395223775,
4.2010180207
],
[
10.0925573811,
4.2439579888,
10.21174643095
],
[
9.9611476672,
10.073966247900001,
4.1933410851
],
[
10.24102052875,
10.14924415105,
10.02303717965
],
[
3.0728322137000004,
0.0001387398,
0.2329903708
],
[
2.7541700164000003,
11.52538110395,
5.833661740499999
],
[
2.8449983388000004,
5.7460938034,
5.8500330369
],
[
8.621661144800001,
11.4883028924,
0.03892807555
],
[
8.8070406409,
11.5403534407,
5.6468948464
],
[
8.65686636905,
5.8933198545000005,
11.48914689285
],
[
8.529607287500001,
5.69925755925,
5.7019976703
],
[
4.4174289854,
1.52716678685,
1.6162030535
],
[
4.2096198883,
1.4446512908,
7.20853847355
],
[
4.1555807362,
6.95274852895,
1.3163400991
],
[
4.31227577865,
7.39757145105,
7.18176169215
],
[
10.113137118100001,
1.46797113885,
1.4744572245
],
[
10.15160272765,
1.60721965145,
7.065740534400001
],
[
10.20397700215,
7.2495476461,
1.4162096318000001
],
[
10.098384452700001,
7.17961122525,
7.3083039514
],
[
2.86727763835,
2.9398616770499997,
2.959088701
],
[
2.87860805535,
2.8284189327,
8.815075987650001
],
[
2.9439198162,
8.6126661811,
3.0865443305999998
],
[
2.8171578856,
8.74124329075,
8.6901754827
],
[
8.62632048975,
2.97170246115,
2.83164463305
],
[
8.6815504918,
2.83002600205,
8.6529238464
],
[
8.6331534249,
8.551851902100001,
2.8060818249
],
[
8.6869382207,
8.7924729619,
8.7565162304
],
[
1.6333605421000001,
4.6111328695000005,
1.2967777873
],
[
1.4543630768,
4.3561291171,
7.266971052650001
],
[
1.5206575779,
10.01979991765,
1.59422435685
],
[
1.1823405756,
10.079677703,
7.374263164649999
],
[
7.24400961575,
4.43004274555,
1.3711885666999999
],
[
7.154846170950001,
4.30661057015,
7.2950774238
],
[
7.120958974800001,
9.9537944578,
1.4196781268
],
[
7.3570709911,
10.06186120035,
7.2086425284
],
[
11.47122633535,
11.38474519335,
2.8527677676
],
[
0.07890826125,
0.24014703215000002,
8.628147230449999
],
[
0.0087637307,
5.805335698,
2.7245259458
],
[
11.51994712845,
5.75084564155,
8.76358039855
],
[
5.8176372936,
11.54083903,
2.8778334248
],
[
5.8676761148,
11.47076386935,
8.6597914665
],
[
5.7708704193500004,
5.798699310900001,
2.8363271013
],
[
5.7344859068,
5.822886282700001,
8.601994778149999
],
[
1.34812307495,
1.3823224356500001,
4.3104374763
],
[
1.5271552252000002,
1.32645654285,
10.299510916100001
],
[
1.2965581159500001,
7.124751196,
4.40717380185
],
[
1.6536165529,
7.112935189700001,
10.198600834899999
],
[
7.3073212111500006,
1.4489984712,
4.33213869335
],
[
7.256369019599999,
1.43122821515,
10.02294468645
],
[
7.1331333922499995,
7.2803478817,
4.22165556595
],
[
7.1734951124,
7.3110325008000006,
10.06248552945
],
[
0.17833845125,
2.95214014935,
0.08522092215
],
[
0.05960030575,
3.0546572999,
5.6587802226
],
[
0.26509707285,
8.7639850563,
11.386363824350001
],
[
11.3535403,
8.6915397574,
5.751284984250001
],
[
5.91707904525,
2.9393298411499997,
11.4403451682
],
[
5.798757119149999,
2.8343963057500003,
5.755435616600001
],
[
5.648790957,
8.407169414,
0.049056080950000004
],
[
5.8392113325,
8.71236228905,
5.73334130345
]
] |
[
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
] |
[
"train_Snapshot_14_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_1067886876115375518094221
|
10678868761153755180942215944278737249797154542289901332976225605832723758334639421829520047922534461210268134585784432378677270382527876343091071272463255
| 2025-04-16T19:07:41
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -287.499958
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0012964907819980594,
0,
0
],
[
0,
-0.006979154666741222,
0
],
[
0,
0,
0.0012964907819980594
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4117915113747007948274071
|
4117915113747007948274071323938364225550133932591286774474743912500129702022654699077165020442490739909072655562652345705249883650346012325945754252627638
|
1455015895458736297033110141933648868409161565942603027607003320842283293417825623027607808351569854930551724265587168633656836000183347425420847258582431
|
[
[
11.508314,
0,
0
],
[
0,
11.736223,
0
],
[
0,
0,
11.508314
]
] |
[
[
4.31561775,
4.401083625,
4.31561775
],
[
4.31561775,
4.401083625,
10.06977475
],
[
4.31561775,
10.269195125000001,
4.31561775
],
[
4.31561775,
10.269195125000001,
10.06977475
],
[
10.06977475,
4.401083625,
4.31561775
],
[
10.06977475,
4.401083625,
10.06977475
],
[
10.06977475,
10.269195125000001,
4.31561775
],
[
10.06977475,
10.269195125000001,
10.06977475
],
[
2.8770785,
0,
0
],
[
2.8770785,
0,
5.754157
],
[
2.8770785,
5.8681115,
0
],
[
2.8770785,
5.8681115,
5.754157
],
[
8.6312355,
0,
0
],
[
8.6312355,
0,
5.754157
],
[
8.6312355,
5.8681115,
0
],
[
8.6312355,
5.8681115,
5.754157
],
[
4.31561775,
1.467027875,
1.43853925
],
[
4.31561775,
1.467027875,
7.19269625
],
[
4.31561775,
7.335139375000001,
1.43853925
],
[
4.31561775,
7.335139375000001,
7.19269625
],
[
10.06977475,
1.467027875,
1.43853925
],
[
10.06977475,
1.467027875,
7.19269625
],
[
10.06977475,
7.335139375000001,
1.43853925
],
[
10.06977475,
7.335139375000001,
7.19269625
],
[
2.8770785,
2.93405575,
2.8770785
],
[
2.8770785,
2.93405575,
8.6312355
],
[
2.8770785,
8.80216725,
2.8770785
],
[
2.8770785,
8.80216725,
8.6312355
],
[
8.6312355,
2.93405575,
2.8770785
],
[
8.6312355,
2.93405575,
8.6312355
],
[
8.6312355,
8.80216725,
2.8770785
],
[
8.6312355,
8.80216725,
8.6312355
],
[
1.43853925,
4.401083625,
1.43853925
],
[
1.43853925,
4.401083625,
7.19269625
],
[
1.43853925,
10.269195125000001,
1.43853925
],
[
1.43853925,
10.269195125000001,
7.19269625
],
[
7.19269625,
4.401083625,
1.43853925
],
[
7.19269625,
4.401083625,
7.19269625
],
[
7.19269625,
10.269195125000001,
1.43853925
],
[
7.19269625,
10.269195125000001,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
0,
5.8681115,
2.8770785
],
[
0,
5.8681115,
8.6312355
],
[
5.754157,
0,
2.8770785
],
[
5.754157,
0,
8.6312355
],
[
5.754157,
5.8681115,
2.8770785
],
[
5.754157,
5.8681115,
8.6312355
],
[
1.43853925,
1.467027875,
4.31561775
],
[
1.43853925,
1.467027875,
10.06977475
],
[
1.43853925,
7.335139375000001,
4.31561775
],
[
1.43853925,
7.335139375000001,
10.06977475
],
[
7.19269625,
1.467027875,
4.31561775
],
[
7.19269625,
1.467027875,
10.06977475
],
[
7.19269625,
7.335139375000001,
4.31561775
],
[
7.19269625,
7.335139375000001,
10.06977475
],
[
0,
2.93405575,
0
],
[
0,
2.93405575,
5.754157
],
[
0,
8.80216725,
0
],
[
0,
8.80216725,
5.754157
],
[
5.754157,
2.93405575,
0
],
[
5.754157,
2.93405575,
5.754157
],
[
5.754157,
8.80216725,
0
],
[
5.754157,
8.80216725,
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
] |
[
"train_Ge_2x2x2_cell_mode_1_strain_0.02"
] | 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_1068651053516682893404014
|
1068651053516682893404014867759807559647583033493062740150938572271856295570439500880684092983234449056166506171595049577819371300554422966160404529933037
| 2025-04-16T21:09:02
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -286.938958
|
[
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
-0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
],
[
0,
0.32405649,
0
]
] |
[
[
0.006534488129512469,
-0.01890577432397895,
0
],
[
0,
0.006814452225965224,
0
],
[
0,
0,
0.008048162133062128
]
] | true
| null | null | null | null | null | 0.324056
| 0.324056
| null |
CO_1277466857711233770138360
|
12774668577112337701383607428000321875048726323537257119596051211912855844390756531990498375591160006754564653171530715287542170423347097444136318103785881
|
3619479148417968867216742308838410545279273271917063400802337706156976515547412232741322253749682298208407692047225231879007175645572819104261925710883340
|
[
[
11.508314,
0,
0
],
[
0,
11.508314,
0
],
[
0.460333,
0,
11.499103
]
] |
[
[
4.488242625000001,
4.31561775,
4.312163625
],
[
4.718409125,
4.31561775,
10.061715125
],
[
4.488242625000001,
10.06977475,
4.312163625
],
[
4.718409125,
10.06977475,
10.061715125
],
[
10.242399625000001,
4.31561775,
4.312163625
],
[
10.472566125,
4.31561775,
10.061715125
],
[
10.242399625000001,
10.06977475,
4.312163625
],
[
10.472566125,
10.06977475,
10.061715125
],
[
2.8770785,
0,
0
],
[
3.1072450000000003,
0,
5.7495515
],
[
2.8770785,
5.754157,
0
],
[
3.1072450000000003,
5.754157,
5.7495515
],
[
8.6312355,
0,
0
],
[
8.861402,
0,
5.7495515
],
[
8.6312355,
5.754157,
0
],
[
8.861402,
5.754157,
5.7495515
],
[
4.373159375,
1.43853925,
1.437387875
],
[
4.603325875,
1.43853925,
7.186939375
],
[
4.373159375,
7.19269625,
1.437387875
],
[
4.603325875,
7.19269625,
7.186939375
],
[
10.127316375000001,
1.43853925,
1.437387875
],
[
10.357482875,
1.43853925,
7.186939375
],
[
10.127316375000001,
7.19269625,
1.437387875
],
[
10.357482875,
7.19269625,
7.186939375
],
[
2.99216175,
2.8770785,
2.87477575
],
[
3.2223282500000003,
2.8770785,
8.62432725
],
[
2.99216175,
8.6312355,
2.87477575
],
[
3.2223282500000003,
8.6312355,
8.62432725
],
[
8.74631875,
2.8770785,
2.87477575
],
[
8.976485250000001,
2.8770785,
8.62432725
],
[
8.74631875,
8.6312355,
2.87477575
],
[
8.976485250000001,
8.6312355,
8.62432725
],
[
1.496080875,
4.31561775,
1.437387875
],
[
1.726247375,
4.31561775,
7.186939375
],
[
1.496080875,
10.06977475,
1.437387875
],
[
1.726247375,
10.06977475,
7.186939375
],
[
7.250237875,
4.31561775,
1.437387875
],
[
7.480404375,
4.31561775,
7.186939375
],
[
7.250237875,
10.06977475,
1.437387875
],
[
7.480404375,
10.06977475,
7.186939375
],
[
0.11508325,
0,
2.87477575
],
[
0.34524975,
0,
8.62432725
],
[
0.11508325,
5.754157,
2.87477575
],
[
0.34524975,
5.754157,
8.62432725
],
[
5.86924025,
0,
2.87477575
],
[
6.09940675,
0,
8.62432725
],
[
5.86924025,
5.754157,
2.87477575
],
[
6.09940675,
5.754157,
8.62432725
],
[
1.6111641250000002,
1.43853925,
4.312163625
],
[
1.841330625,
1.43853925,
10.061715125
],
[
1.6111641250000002,
7.19269625,
4.312163625
],
[
1.841330625,
7.19269625,
10.061715125
],
[
7.365321125,
1.43853925,
4.312163625
],
[
7.595487625,
1.43853925,
10.061715125
],
[
7.365321125,
7.19269625,
4.312163625
],
[
7.595487625,
7.19269625,
10.061715125
],
[
0,
2.8770785,
0
],
[
0.2301665,
2.8770785,
5.7495515
],
[
0,
8.6312355,
0
],
[
0.2301665,
8.6312355,
5.7495515
],
[
5.754157,
2.8770785,
0
],
[
5.9843235,
2.8770785,
5.7495515
],
[
5.754157,
8.6312355,
0
],
[
5.9843235,
8.6312355,
5.7495515
]
] |
[
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
] |
[
"train_Ge_2x2x2_cell_mode_4_strain_0.02"
] | 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_1068227500475908264215368
|
10682275004759082642153689416567101153275429391601743883267222197442334975676913919391581051408556608025915960982090754504140825001706040207366950284753484
| 2025-04-16T16:50:03
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -258.412911
|
[
[
-0.99503976,
0.22803456,
0.24352251
],
[
0.15466015,
-0.38524935,
-0.03440435
],
[
-0.45043597,
0.32307852,
-0.02265079
],
[
-0.57717681,
0.53725856,
-0.1250712
],
[
-0.96787953,
-0.32469418,
0.32953728
],
[
-0.271674,
0.2069521,
0.11699875
],
[
0.09102673,
0.41279866,
-0.15529655
],
[
0.26234348,
-0.26349932,
-0.05534925
],
[
-1.18928507,
-0.33612625,
0.04358694
],
[
-0.12827348,
0.41471277,
0.57732244
],
[
0.54660857,
0.30588028,
-0.88272131
],
[
0.19841485,
-0.19246911,
0.08614085
],
[
0.39614611,
0.0498671,
-0.37296628
],
[
-0.2309785,
-0.15445708,
-0.23658625
],
[
1.30627282,
-0.80486838,
0.05941126
],
[
-0.08981238,
-0.45281951,
-0.05153722
],
[
-1.60569643,
0.74396234,
-0.37559146
],
[
0.25868514,
0.32422419,
-0.12956696
],
[
0.28847659,
-0.06626658,
-0.0457353
],
[
0.21909559,
-0.37165887,
-0.16653343
],
[
0.41932784,
0.73076379,
0.56436454
],
[
0.56295698,
0.29192381,
-0.94163915
],
[
0.07594267,
-0.58038986,
-0.37137345
],
[
0.88770935,
0.53222133,
0.86007846
],
[
-0.15002212,
-0.39533355,
-0.11328618
],
[
0.05064183,
-0.25573279,
0.30013988
],
[
0.11434649,
0.49163185,
0.5521174
],
[
-0.39322337,
-0.83892895,
0.00487015
],
[
-0.4228028,
-0.58595858,
-0.64854815
],
[
-1.12199647,
-0.6258122,
-0.75712007
],
[
-0.11713582,
-0.17717237,
0.52267297
],
[
0.15329697,
-0.08462919,
-0.14219525
],
[
-0.29207841,
0.17086559,
1.21633122
],
[
0.09483926,
-0.10310607,
-0.08362582
],
[
-0.26611473,
-0.19346455,
-0.03969419
],
[
0.06172406,
0.24459805,
0.13713854
],
[
1.86505582,
-0.43933662,
-0.28944235
],
[
-0.7362499,
-0.4082978,
0.37019806
],
[
0.63835326,
-0.07901032,
-0.37108948
],
[
-0.32726762,
0.10808333,
0.46933691
],
[
-0.17145839,
0.36755165,
-0.04464892
],
[
-0.24767117,
1.01519983,
-0.09637694
],
[
-0.03303606,
0.21262361,
-0.46670165
],
[
0.033829,
0.25155898,
0.05706377
],
[
-0.37293892,
-0.2532609,
0.47643485
],
[
-0.08304227,
-0.46192105,
-1.08949484
],
[
0.13932988,
0.22102102,
-0.1605278
],
[
-1.06399154,
0.14267539,
-1.10866545
],
[
0.08480118,
-0.07755208,
-0.10364781
],
[
0.80666305,
-0.62890449,
-0.08368512
],
[
-0.13089439,
0.53312708,
-0.2126877
],
[
-0.25529148,
-0.15778192,
0.23268947
],
[
0.13012514,
0.46949059,
0.87876624
],
[
1.52632569,
-0.4380335,
0.53407628
],
[
-0.29287131,
0.01884517,
-0.1979192
],
[
-0.20875463,
-0.44547588,
-0.20050306
],
[
-0.01014804,
-0.1059363,
-0.97260219
],
[
0.1220041,
0.70192944,
0.26730659
],
[
1.50707057,
0.01963638,
1.36364485
],
[
0.34064772,
-0.41627143,
0.2407952
],
[
-0.11556319,
0.38926491,
-1.82867812
],
[
-0.38444004,
0.1112064,
0.91484516
],
[
0.49422357,
0.27681789,
0.63938093
],
[
-0.12769985,
0.2566139,
0.91939171
]
] |
[
[
-0.005116886923432007,
0.002277626444316669,
0.002258837392217676
],
[
0,
-0.011412725708648663,
-0.0016247707251527512
],
[
0,
0,
-0.003974326355368074
]
] | true
| null | null | null | null | null | 2.032529
| 0.799881
| null |
CO_2044088617623645944372893
|
2044088617623645944372893194453350712507156091900354937056760891710578823791039939174204808244573238468964031817880343442782007240501671008719818191809993
|
6779612822032947591358146011238795771658910469058348143675918533067118989260204682760719348545785552997801552715058360591954339686703858569788674355644689
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
9.9751141404,
6.60888193465,
2.1430443207
],
[
8.16836353325,
3.8802978497000002,
5.9515674472
],
[
7.1706740697999996,
6.9417071532,
9.8228240866
],
[
4.8506671342,
1.0704931735,
8.78339706665
],
[
8.495997570950001,
10.2779600005,
4.4546343751
],
[
5.45364186665,
6.8136271945,
2.08499327605
],
[
8.721576924099999,
9.132316102,
6.9294749275
],
[
7.2771799896,
6.97543248625,
4.01481764745
],
[
9.42238633885,
2.1214934051,
4.218117701050001
],
[
0.5242977042,
7.2940599986,
9.6464858008
],
[
0.28283264394999996,
10.49842910435,
6.4308556479500005
],
[
6.835605891149999,
10.8410817254,
7.946379853250001
],
[
0.38367335525,
4.7959805297,
7.8100333148
],
[
2.277182584,
8.47870134255,
6.690726855
],
[
3.6990227393499997,
2.6850544727,
1.3308846548000002
],
[
3.7894117190500003,
10.771434345800001,
7.2124116263
],
[
5.08817811015,
1.5774830876500001,
6.1701982487
],
[
8.3533614949,
5.750302244,
7.7907253593000005
],
[
2.4375426695,
8.260810486650001,
0.08091998835
],
[
4.43330313085,
9.6438728679,
1.46806363205
],
[
2.18724450865,
2.2572734227,
8.539087840499999
],
[
0.6607482975,
6.19460489185,
1.1951277605000001
],
[
11.011893542500001,
6.65237686195,
4.7526937121
],
[
7.680404095,
4.627677590649999,
1.9213843669000001
],
[
6.58642921035,
7.712973263049999,
6.57833605535
],
[
10.75283165095,
11.2532083013,
4.1145368787
],
[
3.11779547055,
5.64357665285,
2.8659942952
],
[
10.8470475368,
7.426163411500001,
7.17156431685
],
[
8.8488475673,
3.75891208635,
9.68169102505
],
[
6.03447603935,
3.84705810595,
0.37703696815000004
],
[
0.22856225884999998,
4.6564776608,
10.3409016231
],
[
7.719702143350001,
1.79597514935,
1.64599742555
],
[
7.4338634704,
8.6843021645,
1.88536982715
],
[
5.9634297001,
4.540028722,
9.3990896141
],
[
10.4750630097,
2.3075666002,
11.140181610900001
],
[
2.71961224455,
10.39409677475,
9.81897405715
],
[
7.373557904,
1.01887040625,
5.97442482925
],
[
1.56957491905,
3.8952470631500002,
1.6628658729
],
[
2.828904522,
6.131651707600001,
9.12874355215
],
[
4.7533180412,
8.29901017825,
8.3516966173
],
[
6.34400453315,
3.4242023188500004,
4.09001461905
],
[
11.028195469,
3.64884517835,
5.67953338435
],
[
4.67343860135,
6.396598479,
11.228038589250001
],
[
2.0267688066500003,
5.89041788035,
5.4611453775
],
[
4.18253094235,
4.2753594302,
7.305286360750001
],
[
1.89559032575,
0.9554085094,
6.5338352645
],
[
5.5711891622000005,
10.4662530324,
5.07065064875
],
[
8.2740254526,
9.16280417305,
11.1914228437
],
[
4.9389172086499995,
5.59446276365,
5.11275817805
],
[
1.17712627145,
1.24034537365,
11.51805101785
],
[
2.7785419746,
3.5611500631000004,
10.6614368077
],
[
5.50492934605,
1.0801124663000001,
2.8715438872
],
[
9.181245004800001,
5.78391196055,
11.04402336785
],
[
10.5058169987,
8.681180519,
0.3724238698
],
[
7.56500726635,
1.37607914465,
9.805863146050001
],
[
5.7088421671,
9.77793019965,
10.53984293465
],
[
0.6513371144,
10.66720607105,
2.14927605005
],
[
8.95802422825,
0.03687010185,
11.4821983412
],
[
0.6395211081000001,
1.8629517878,
4.177316638200001
],
[
2.11063701575,
10.2626292526,
4.3068996114
],
[
10.9306613896,
2.12471910545,
2.1445473352
],
[
11.032820129000001,
9.6161942778,
8.5503488876
],
[
1.1002991072000001,
7.9153368230000005,
3.0589351103999998
],
[
5.198349073,
0.65534900695,
11.214418965550001
]
] |
[
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
] |
[
"train_Snapshot_24000_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_1068262325521845755719040
|
10682623255218457557190405643355591470665337322387671965298084787910867498560962280867258710056888875213766498763408488787130737695262785111611467560576840
| 2025-04-17T18:06:06
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -247.417308
|
[
[
0.02110603,
0.72618061,
-0.12996098
],
[
1.25673838,
-1.27182255,
0.55013287
],
[
0.43225655,
0.19348487,
0.16705965
],
[
1.13268293,
-1.3568987,
2.53673889
],
[
-0.13939247,
-0.52171072,
-0.13568864
],
[
-2.0316557,
0.52381611,
-0.66147701
],
[
-0.11105488,
-0.6197934,
-0.39512699
],
[
0.47007955,
0.64691745,
0.50943917
],
[
0.05340131,
0.04902745,
0.08709637
],
[
0.19680964,
0.14465569,
-0.32293799
],
[
0.3810948,
-0.28202478,
-0.58729575
],
[
-0.74867486,
-1.0723073,
0.61170247
],
[
-0.55499541,
0.90714229,
2.12950083
],
[
0.22783705,
-1.14657033,
0.13475212
],
[
0.20007481,
-1.22059128,
2.06911014
],
[
0.30584977,
0.89069239,
0.40544812
],
[
-0.17259871,
-0.76992703,
0.08768706
],
[
0.39254569,
0.2480673,
-0.41892096
],
[
-0.37477519,
-0.05318829,
0.34041867
],
[
-0.10046906,
-0.79575285,
-0.34341478
],
[
-1.15072938,
2.27573998,
0.89738542
],
[
0.24823708,
-0.43488232,
-0.60609454
],
[
-0.64582458,
-0.58126525,
2.87838911
],
[
-1.69984211,
-0.40797194,
-0.1956476
],
[
1.22831693,
0.57516707,
0.29201963
],
[
-0.44272834,
-1.03373912,
0.43019874
],
[
1.49130359,
0.24082663,
-1.3235563
],
[
0.19916288,
1.27010811,
-1.33644465
],
[
1.72825992,
-0.06120965,
-1.75488349
],
[
0.75848846,
0.5765889,
-0.17753901
],
[
-0.41076088,
0.92189496,
0.10289117
],
[
0.4072745,
-0.00660558,
0.3274711
],
[
-0.88433165,
0.36208632,
0.21142841
],
[
0.13938612,
-0.37824475,
0.20568396
],
[
-0.09156018,
1.21225951,
-0.76491771
],
[
1.21209159,
1.75968972,
-0.39940106
],
[
0.01534601,
-0.26063512,
-0.02617255
],
[
1.56807078,
1.0217143,
-0.40422681
],
[
0.13154757,
0.17031704,
0.9661859
],
[
0.10199396,
-0.33861702,
0.444098
],
[
-1.34086112,
-1.08606031,
-1.46466218
],
[
0.43088489,
1.05609367,
-0.36153005
],
[
-0.36416906,
0.56733684,
-0.31505781
],
[
0.33366425,
0.51175846,
-0.12424771
],
[
0.04869345,
0.08069565,
-0.09442648
],
[
0.33833981,
-0.26121597,
-0.05890906
],
[
2.0434485,
0.18210845,
-1.11364774
],
[
-0.04655921,
-1.09768196,
-0.06729287
],
[
-0.46228978,
0.40417914,
0.03227896
],
[
0.46917258,
-0.6092367,
-0.12111451
],
[
0.32100258,
-0.35659253,
-0.00733028
],
[
0.11070714,
-0.03839514,
0.21866829
],
[
-0.13897581,
0.17098531,
-0.25034435
],
[
-0.277092,
0.12740644,
-0.08227189
],
[
-2.15535823,
-1.0853316,
0.18328897
],
[
-1.61555105,
0.54745397,
-2.03902725
],
[
-0.09957423,
-0.80058716,
0.15191389
],
[
0.13387753,
0.24904765,
-0.13455688
],
[
-0.32056592,
-0.3269008,
-0.33433236
],
[
-0.0041103,
0.45800668,
0.24994383
],
[
-0.02605025,
-1.82131937,
-0.21799287
],
[
-0.74022834,
0.01731769,
0.48731472
],
[
-1.37896793,
1.00831286,
-0.93779534
]
] |
[
[
0.010488373973157404,
-0.0037819591556481663,
-0.002717100844865855
],
[
0,
0.007211173312609605,
-0.0003402917212259449
],
[
0,
0,
-0.0011985050556044166
]
] | true
| null | null | null | null | null | 3.091794
| 1.193434
| null |
CO_1160983005918274262648977
|
11609830059182742626489778940705368162399142061889327912447171459228275131011959769011624574700479388475194664141107843736265875998755130879482426518849071
|
4438173915563525547678038817020900445761482473154192939135175021649006583906181063912772453047288816394333957978394884388040750819365284036398535022586804
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
10.524639364899999,
3.846098489,
2.0802414379000003
],
[
5.4937954771,
9.761686081399999,
10.5495662823
],
[
0.9646578294,
10.2598544566,
1.1948502809
],
[
3.98882705825,
4.9777759142999995,
10.44015838835
],
[
1.4383386299,
2.9512267789999997,
10.232707702399999
],
[
2.34621719615,
8.575507038000001,
2.8950255983499997
],
[
4.614716981,
3.5269738257,
8.44443261195
],
[
1.6982445219,
1.854026194,
2.22703970795
],
[
0.57603608795,
0.4097217527,
4.684491538750001
],
[
5.637229307,
4.6953016815,
1.26855579965
],
[
5.7584878922,
11.4525773939,
1.59914961975
],
[
3.40221206055,
11.30813770045,
2.32670113095
],
[
4.2225920596,
8.42967994655,
4.28815817675
],
[
2.5878903661,
5.0015466666999995,
3.86236573055
],
[
10.8313468161,
1.28009432635,
2.3059248459000004
],
[
4.53978592735,
7.0885863548,
9.213490446649999
],
[
5.4787190855,
6.3549996623,
4.68696573185
],
[
7.5340104827,
10.229297015650001,
6.2138087925
],
[
11.369900034750001,
5.11557922065,
9.362820718050001
],
[
2.99919606485,
6.347392096600001,
1.8379092539
],
[
6.13670414865,
8.932762023,
8.0909351632
],
[
10.4194052266,
1.3066976829999999,
8.344019681699999
],
[
6.70336373845,
4.9503285572,
8.090599875350001
],
[
2.9288896712,
10.475028324750001,
6.3359691864
],
[
5.13396224415,
11.18320251055,
6.908051190049999
],
[
1.1842135629000001,
4.895988802200001,
0.47047822345
],
[
6.22163602955,
8.47870134255,
3.0357424405000004
],
[
10.264155390400001,
1.8628014863500002,
0.09399621450000001
],
[
7.2423562998,
7.1054894871,
7.314385379300001
],
[
10.56902453925,
8.82941243365,
0.1632273747
],
[
8.11564240925,
3.0363436463,
2.6911359006
],
[
6.07926587145,
0.5597919697,
4.21007079265
],
[
0.58974820485,
6.50547453705,
3.5489409607
],
[
6.752928532,
6.44327286005,
10.681137859300001
],
[
1.1716807343,
7.319773108200001,
0.1330514682
],
[
8.36777887245,
2.83948343175,
9.573208063100001
],
[
1.0998366412,
8.4123721565,
9.11991045155
],
[
4.81987846025,
7.4180702565,
0.72205972745
],
[
3.3376749302500004,
4.6497025339,
6.234885680450001
],
[
9.725197514,
7.2130359554,
2.07634516185
],
[
6.7221051731,
4.443384889650001,
5.83133784885
],
[
3.53237311625,
1.5584641734,
0.5123892047
],
[
8.5887566889,
8.9173850285,
9.8318652969
],
[
9.9916935465,
7.262369515950001,
8.13397918615
],
[
11.145384353399999,
5.21385324565,
5.858750521
],
[
1.3513487753,
0.42132964930000005,
9.10071811255
],
[
8.65499338175,
5.12517539015,
4.75171097185
],
[
9.41468627995,
6.672228215,
10.9229150841
],
[
3.3914712877,
0.9347940874499999,
4.67235180625
],
[
9.2578293744,
4.73633397735,
7.7137478936
],
[
8.212471228,
0.5976448118000001,
2.03009856185
],
[
9.14775090475,
10.4573274386,
4.00725632835
],
[
4.7380104166,
2.74289740765,
2.94656743405
],
[
8.3437190788,
7.780759217000001,
4.52216597275
],
[
6.6907037317,
1.3155539069,
10.0382176261
],
[
2.3182264415,
5.449664659050001,
8.88252665375
],
[
6.035111930099999,
2.1384890305999997,
6.6690140763
],
[
0.84142220205,
2.7124093366,
7.3549436475
],
[
3.4364692295,
8.04354395985,
7.14196649285
],
[
11.20609457755,
10.454147984850001,
6.6526890265
],
[
9.0181794932,
0.33334549280000003,
10.26097593665
],
[
8.35346554975,
9.59756845965,
1.1508813259500001
],
[
3.8199922833,
11.399497858750001,
10.31008982585
]
] |
[
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
] |
[
"train_Snapshot_39_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_1070034906851310966621877
|
1070034906851310966621877186382454230175430953875800533589436295754100495781798363860557293223856610537179758889201835990964143870071929447919494400467981
| 2025-04-16T18:21:55
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -244.511113
|
[
[
-0.16192506,
-0.18573198,
-0.06224499
],
[
-1.54897284,
-0.84476347,
-0.38091972
],
[
-0.14552263,
0.95898357,
-0.83487177
],
[
-0.22441041,
-0.29512109,
0.08696874
],
[
1.10256593,
-1.54754307,
-0.8005158
],
[
0.7387872,
-2.03890241,
0.21317154
],
[
0.01018228,
0.14781073,
-0.22674684
],
[
1.68640539,
0.45682278,
0.89073076
],
[
1.34446071,
-0.95469009,
-1.21591404
],
[
0.0240614,
1.03319594,
1.12507635
],
[
-0.49499478,
-0.32208803,
-0.51108752
],
[
-0.36866021,
1.23686561,
-0.1443301
],
[
-0.16538481,
1.99254917,
-0.03296516
],
[
-0.41234574,
0.22247404,
0.11268398
],
[
-0.83959623,
-0.16227361,
-1.00953144
],
[
2.47719251,
1.29745489,
0.13711929
],
[
0.22242819,
-0.08818551,
-0.06221011
],
[
-0.70818297,
-2.11540002,
0.85988185
],
[
-1.95359378,
-0.91392935,
-0.58679026
],
[
-1.13587848,
-1.35100764,
-1.05869092
],
[
-0.42772766,
0.93736352,
-0.16716095
],
[
0.92554913,
-1.3775876,
0.10981222
],
[
-0.31114892,
-1.39301805,
2.15390514
],
[
1.28521963,
1.52434062,
-0.02840089
],
[
2.36660425,
0.07852908,
0.8607337
],
[
0.40099812,
-0.7946426,
0.745223
],
[
-0.20468246,
-0.52465117,
0.18330083
],
[
0.26120136,
0.78250206,
-1.40984404
],
[
0.03157063,
0.0346586,
0.31219708
],
[
-2.26421079,
-0.3050137,
-1.53739072
],
[
0.72690532,
2.35349352,
0.37738567
],
[
0.41835909,
-2.57288979,
0.44880066
],
[
-0.02558046,
0.22514318,
0.13157028
],
[
-0.87318713,
0.49608586,
0.78315094
],
[
-0.66409243,
-0.63468157,
-2.08420848
],
[
-0.71623404,
-0.24336983,
0.21526819
],
[
1.22562744,
1.27640901,
0.56164962
],
[
1.16967501,
-0.54288096,
-0.4126657
],
[
-0.53328758,
0.72239553,
-0.77637711
],
[
1.41375481,
1.37855674,
0.08149371
],
[
-1.13685127,
0.29260324,
2.76774662
],
[
-0.93340404,
-0.38449351,
0.72759822
],
[
-0.65183774,
-1.01294235,
-0.489252
],
[
-0.1023806,
-0.10870423,
-0.51945131
],
[
-0.91413509,
-0.6190019,
-0.47045861
],
[
-1.26135688,
0.08409044,
0.03054256
],
[
0.18100206,
0.13480424,
-0.18806967
],
[
0.55496842,
2.57514293,
-0.39117557
],
[
-0.45667906,
1.07619086,
1.63700317
],
[
-0.30335671,
-0.13648541,
-0.00436684
],
[
0.04198,
-0.21648816,
0.25441611
],
[
-0.26507031,
0.01949303,
0.30260863
],
[
-0.5257232,
0.34612134,
0.20282346
],
[
-1.13684906,
0.20537931,
-1.04015023
],
[
-2.72406812,
-2.60816177,
0.85174266
],
[
0.64045768,
-0.48004983,
0.38286372
],
[
0.6945418,
-0.04610738,
1.49147241
],
[
2.29519676,
2.39644758,
-0.62584555
],
[
0.25803521,
1.12719361,
0.74230981
],
[
0.57973503,
2.69518479,
-0.66017918
],
[
0.9545305,
-2.13606003,
-1.05395638
],
[
0.48999435,
-1.32121578,
-0.86753144
],
[
0.06934126,
0.16979605,
-0.12794757
]
] |
[
[
0.020247670362211295,
0.0009756390460993551,
0.0032049422163182273
],
[
0,
0.027449407929845134,
0.004142178018230137
],
[
0,
0,
0.006383966384987461
]
] | true
| null | null | null | null | null | 3.866332
| 1.539647
| null |
CO_4699056884397815235180882
|
4699056884397815235180882121317885431068988614793606391301240188314496993621353417954859048435173714722942501206859938449494392775928444697066606798566934
|
9981906716947170323797928164324811872172952745170066405535632350656878011640293923750001497053444423171890261806234678799559642909292150042841078530599315
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
6.55368661755,
1.73194673165,
4.13251524445
],
[
9.9192944942,
3.73911854155,
1.4388589041500002
],
[
0.5101693679,
7.616410362250001,
4.99691044505
],
[
6.4913115158,
7.374031931649999,
4.513205694
],
[
3.42928944485,
6.9251277471,
5.37488390685
],
[
7.1323587617,
9.20465734605,
9.551472161100001
],
[
2.1771511882,
4.2628728482,
1.2047701766
],
[
4.066683209350001,
0.5550054466,
3.46628672485
],
[
8.869542920799999,
3.17484065165,
5.1766825409
],
[
9.01069910565,
0.1408902669,
0.3101990695
],
[
9.715555097900001,
2.95907713935,
7.976509513150001
],
[
3.046957241,
10.26562371995,
4.7908471571
],
[
11.0040084972,
7.041206713100001,
10.19611508015
],
[
8.0891315458,
4.86480703215,
2.8006247261
],
[
9.88919951925,
0.38244782034999997,
7.1383823813500005
],
[
7.2258462636,
11.111774636849999,
8.131898089149999
],
[
2.73219131975,
10.1850737044,
11.317467952
],
[
7.187415339,
6.03632590335,
0.50359078905
],
[
10.380685260749999,
4.8260870663,
9.5589178637
],
[
11.47941198355,
3.57746355125,
5.354662581
],
[
4.020170691400001,
3.0109773862,
9.583301383550001
],
[
5.87353787135,
1.4422927142,
9.915837560850001
],
[
1.435494464,
0.61754241145,
5.182972078500001
],
[
7.0907830683,
6.263165476349999,
9.4713961732
],
[
1.05420280865,
5.155894694200001,
10.43999652525
],
[
2.2697137581,
1.35129096705,
10.505262039500002
],
[
5.73868278575,
2.3739073479000004,
6.6226287365
],
[
1.0373921695500001,
2.9636439911,
9.0535581422
],
[
1.41330765765,
9.10131931835,
2.5571941853499998
],
[
5.3876364068,
11.55421585905,
6.8756323234500005
],
[
8.1908046959,
8.04631875585,
0.2777570796
],
[
6.538587102649999,
10.07157298635,
2.371294415
],
[
8.868826098500001,
0.15359652025,
4.17219482725
],
[
6.0277587207,
10.5908182495,
11.2678684735
],
[
2.59208724505,
0.8388902007,
1.6266547851000002
],
[
5.0559326683000005,
4.68733570465,
0.5515831982
],
[
1.0357388536,
5.41965061565,
6.1679321653
],
[
9.3638034583,
10.2926664193,
9.94987505845
],
[
6.0733578683000005,
6.3540053603999995,
7.1045645551
],
[
11.505691614,
5.308878447,
2.0584592893
],
[
2.31231843835,
8.76371913835,
6.3817533204000005
],
[
3.0961520617500002,
7.48858475985,
11.31211490805
],
[
6.35438689485,
4.0421956346500005,
9.33165050965
],
[
4.98077038165,
7.576511108099999,
9.8199105508
],
[
0.06186638915,
1.83063697605,
1.7721234654
],
[
4.67866446715,
10.08549321295,
9.0206536863
],
[
10.61487804315,
8.57672101125,
0.87772578305
],
[
1.58347202235,
2.2336876567000004,
3.6016620847
],
[
10.8780790054,
2.27629233695,
10.9388470378
],
[
3.04932737925,
6.8108755218,
8.194203821
],
[
9.9236647979,
9.2666855983,
3.31108313525
],
[
2.2104718635,
11.028056729200001,
8.52249687275
],
[
9.9902136553,
6.273813756,
3.9013516143499998
],
[
8.77597448735,
7.346318656599999,
6.2333132960499995
],
[
2.26910099065,
3.09862625485,
6.472477587949999
],
[
8.24147940785,
2.8727462988,
10.41844560965
],
[
10.82217842765,
6.7993832417,
7.27060141075
],
[
4.1572687371,
4.2247425265,
6.25225127875
],
[
7.2101686661999995,
4.2578782154,
6.41392939235
],
[
6.766640648899999,
0.6631993673000001,
1.6624265302
],
[
11.0672507227,
0.67747800505,
9.262130308200001
],
[
4.44435606825,
9.091156628,
3.28976345265
],
[
5.67130148955,
4.2110766562,
3.5828628418
]
] |
[
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
] |
[
"train_Snapshot_26_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_4509037463675642617785831
|
4509037463675642617785831825771810040396587911002669440545576722071438888813996512455403374846756305666195874970726215890726567532918313669475652832554656
| 2025-04-16T21:22:14
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -246.705466
|
[
[
-0.53894315,
0.9180574,
-0.12398563
],
[
0.23669159,
-0.23082304,
0.2615936
],
[
-0.20856849,
0.75219443,
0.47034332
],
[
0.530452,
0.08838456,
0.59904815
],
[
0.0737182,
0.06699952,
-0.10389031
],
[
2.32571725,
0.45540417,
1.58548962
],
[
0.30556761,
-0.29742906,
0.51365491
],
[
-1.06259773,
-0.29688996,
-1.00604158
],
[
-0.41105661,
-0.18888631,
0.06842974
],
[
0.1529689,
0.00404227,
-0.2955049
],
[
0.05494171,
-0.28921926,
-0.47795552
],
[
-0.31104526,
-0.13233632,
0.07415428
],
[
-2.5545355,
0.87267479,
-0.55157646
],
[
-0.405777,
0.31123564,
0.17006138
],
[
-2.99203604,
2.15424328,
-5.08209108
],
[
0.96342111,
-1.04717276,
0.10382374
],
[
-0.61316608,
-0.07865855,
-0.81141157
],
[
2.62252016,
0.30260397,
0.53068362
],
[
0.06410734,
1.8805871,
0.50354354
],
[
0.68795879,
-2.15096383,
-0.77385385
],
[
0.09534176,
0.08964676,
0.35861045
],
[
0.17260568,
0.21514588,
0.17617997
],
[
-0.42299616,
0.72662652,
-0.9130812
],
[
-0.27367022,
-0.8103856,
-0.18421173
],
[
0.78113275,
-0.04484613,
0.38977142
],
[
0.62559609,
-0.60055129,
-0.27508754
],
[
-1.80464535,
1.32559939,
0.27397875
],
[
-0.37774077,
-0.58009915,
-0.93096676
],
[
-0.6227729,
-3.39324342,
1.04692511
],
[
-0.46722489,
-0.673705,
-1.0851414
],
[
0.67011134,
-0.92705806,
0.44343831
],
[
0.45289315,
0.02139785,
-0.62853439
],
[
0.70771074,
0.46099901,
-0.46541104
],
[
-1.33293949,
0.43873534,
0.65223457
],
[
-0.47155744,
-0.84604533,
0.80407469
],
[
0.25586604,
0.39462222,
-0.34187381
],
[
0.14879574,
-0.21837475,
-0.55569803
],
[
0.09125819,
-1.07023802,
1.85273245
],
[
-0.85903203,
0.27674556,
-0.31155248
],
[
-0.22689687,
1.26565349,
0.86802566
],
[
3.3380284,
-0.29985406,
0.24728989
],
[
0.37646581,
-0.37884696,
-0.61045752
],
[
0.01998799,
-0.35673643,
-0.13611325
],
[
0.27127584,
-0.08095266,
-1.50323748
],
[
2.4346489,
-2.42981723,
5.2123008
],
[
-0.03575775,
0.32443985,
0.04135136
],
[
-0.10568476,
0.02398364,
-0.098689
],
[
-1.73016874,
-0.49304382,
-1.5355585
],
[
-0.78783011,
0.17263165,
0.19173341
],
[
-0.79311549,
-1.5148389,
-0.25934743
],
[
0.92815837,
3.1732168,
-1.40245354
],
[
0.88797041,
-0.44290169,
0.96920914
],
[
0.39701823,
-0.27598012,
0.18636692
],
[
-0.56178924,
0.79282666,
-0.37356834
],
[
0.20739836,
0.2669051,
0.58105974
],
[
0.83922491,
1.43027835,
-0.62351973
],
[
-0.91818957,
-0.28971169,
-0.98797461
],
[
0.74883136,
-0.31717038,
0.94519443
],
[
0.13277098,
-0.20579846,
-1.13561503
],
[
0.26413672,
0.00826068,
0.03897416
],
[
0.2097528,
0.94595329,
1.51015903
],
[
-0.03372239,
0.15951602,
1.19940434
],
[
-2.1515852,
0.64296703,
0.7145632
]
] |
[
[
0.0012223122061425103,
0.0015865175330862001,
0.004670393190648161
],
[
0,
-0.00557104941747506,
-0.0011293459450784668
],
[
0,
0,
0.0014717194717412771
]
] | true
| null | null | null | null | null | 6.27859
| 1.426099
| null |
CO_3846188156688906917807372
|
3846188156688906917807372448232172058953794746700756086440577870960684329840978271108137501083082856102736706071254508161329187840310955129967958059510380
|
8685932423912190136859227095463887349421947082609447719837237387151933657859220682887975000413673714430454686148419356223940486204529989959983937497378830
|
[
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] |
[
[
4.6980071076,
2.82318150525,
4.2168343579
],
[
1.8668596255,
8.0048702406,
11.5256701452
],
[
8.4751287927,
3.1591052459999998,
9.35835792115
],
[
10.1472439856,
10.89103961505,
6.4956702578500005
],
[
8.9022855136,
9.2343592249,
1.63589254345
],
[
9.58272330105,
7.904908214700001,
6.9155315776
],
[
11.17966464565,
2.8841229624,
6.024394280549999
],
[
0.55737558485,
5.94360147035,
3.59950005615
],
[
7.38524673215,
8.1235621395,
9.492877718899999
],
[
0.1494458879,
0.48164677735,
2.7654079402000002
],
[
9.3169325292,
9.79050927485,
4.33072817205
],
[
1.7833845125,
2.5134795867,
4.0924310039
],
[
9.8408833839,
3.02493229775,
1.10209116295
],
[
1.4143366444999999,
10.9400263261,
5.82701379175
],
[
4.041490373999999,
2.9915769374999996,
9.365398966
],
[
6.02524984265,
0.8253861935,
4.2567220504000005
],
[
10.7163083986,
3.86796156915,
3.7844517712
],
[
2.5237000853000002,
6.964044261,
4.5508504264
],
[
6.732811261,
5.930663984,
8.003598459100001
],
[
7.0043712962,
3.7709246407,
7.15352814285
],
[
2.72539306955,
1.3094031091,
7.304303620500001
],
[
0.1182756795,
9.1794645107,
1.9770421500000002
],
[
11.464855866199999,
5.64607396925,
8.024941265
],
[
7.933615791649999,
0.951523795,
8.24931820655
],
[
0.0797522617,
5.546123505000001,
10.72177705905
],
[
5.75114624445,
11.2837541806,
1.9376631701
],
[
0.6281675677999999,
8.32948668765,
4.98014605255
],
[
4.2145913978000005,
5.821198281800001,
8.6621962897
],
[
4.4397198466,
4.0613995353,
6.553617247650001
],
[
2.6342988292,
4.7455832973500005,
0.5664977267
],
[
1.37790588535,
3.91920280195,
9.01345077835
],
[
8.30014321995,
6.2505401545499994,
0.38677187744999997
],
[
3.308019298,
6.0982847857,
2.438351985
],
[
5.7562680554,
4.2881234918,
1.4510564449
],
[
8.9017999243,
1.13730794885,
2.3918047821
],
[
9.5009246273,
9.50239295685,
9.3495826288
],
[
5.5499157262,
8.55859234405,
4.28189176245
],
[
4.01923419775,
9.976964004400001,
9.87816970515
],
[
3.66866184645,
0.9042482081500001,
2.55194519625
],
[
2.4192752625,
7.21818088965,
7.26863593025
],
[
0.53228680435,
3.07168761035,
1.2228294739
],
[
5.2070434338,
8.96373568335,
7.894861140850001
],
[
10.0011740995,
0.16057975685,
0.1324040158
],
[
6.377637373,
4.5768641389,
10.70896675085
],
[
4.9437846633,
2.28117135325,
11.10301090615
],
[
8.786854,
1.47594867735,
5.41597401095
],
[
2.85645593395,
9.8691169332,
2.2985253899
],
[
7.6953417468,
7.8754028839000005,
5.636073142000001
],
[
7.3830153336999995,
10.6309834216,
6.00735240845
],
[
2.0243986684,
5.00590540875,
6.16181605245
],
[
5.049435021,
6.0061153119,
5.59201169385
],
[
8.8771042399,
6.232272747550001,
3.50728433575
],
[
3.4653849161500005,
9.51430145635,
5.54766120445
],
[
0.718903397,
0.6530019920000001,
9.2098254036
],
[
10.6668245366,
6.790827620700001,
1.2761518037000001
],
[
5.23630596995,
0.159319537,
8.777465940199999
],
[
2.02015554285,
10.20501755065,
8.5721772828
],
[
7.393975777900001,
3.4681712738000003,
3.02992693055
],
[
9.20289997525,
5.782212398,
9.72421477375
],
[
7.30887047225,
10.8636500662,
11.185191114350001
],
[
4.48940025665,
6.898628445300001,
10.74818386765
],
[
1.6416618068000002,
0.5208754558,
11.53194812115
],
[
6.944851922,
6.8267496672500005,
2.2029914759499998
]
] |
[
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
] |
[
"train_Snapshot_26_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_5041842884986105297991858
|
5041842884986105297991858989026663191417162362289244666869986981893655950903032315029858824236489480377763258314647058241789188681218091134177314876022669
| 2025-04-16T20:21:55
|
DS_ot3m0rxle8fs_0
| 1
|
VASP
|
DFT-PBE
| -286.274689
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.018678259638476934,
0,
0
],
[
0,
0.03521074179813672,
0
],
[
0,
0,
0.018678259638476934
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8071481568104248273276455
|
8071481568104248273276455049570453093987716164775118541076591772985869435385738504645741210300296697533684527382583864905430793261896470749812967560625369
|
932526240366162348013262013574557153513847096076016641586711956952584158077643740867077246506700556640988837867721577025792372339810658740633727467135189
|
[
[
11.508314,
0,
0
],
[
0,
11.038387,
0
],
[
0,
0,
11.508314
]
] |
[
[
4.31561775,
4.139395125,
4.31561775
],
[
4.31561775,
4.139395125,
10.06977475
],
[
4.31561775,
9.658588625,
4.31561775
],
[
4.31561775,
9.658588625,
10.06977475
],
[
10.06977475,
4.139395125,
4.31561775
],
[
10.06977475,
4.139395125,
10.06977475
],
[
10.06977475,
9.658588625,
4.31561775
],
[
10.06977475,
9.658588625,
10.06977475
],
[
2.8770785,
0,
0
],
[
2.8770785,
0,
5.754157
],
[
2.8770785,
5.5191935,
0
],
[
2.8770785,
5.5191935,
5.754157
],
[
8.6312355,
0,
0
],
[
8.6312355,
0,
5.754157
],
[
8.6312355,
5.5191935,
0
],
[
8.6312355,
5.5191935,
5.754157
],
[
4.31561775,
1.379798375,
1.43853925
],
[
4.31561775,
1.379798375,
7.19269625
],
[
4.31561775,
6.898991875,
1.43853925
],
[
4.31561775,
6.898991875,
7.19269625
],
[
10.06977475,
1.379798375,
1.43853925
],
[
10.06977475,
1.379798375,
7.19269625
],
[
10.06977475,
6.898991875,
1.43853925
],
[
10.06977475,
6.898991875,
7.19269625
],
[
2.8770785,
2.75959675,
2.8770785
],
[
2.8770785,
2.75959675,
8.6312355
],
[
2.8770785,
8.27879025,
2.8770785
],
[
2.8770785,
8.27879025,
8.6312355
],
[
8.6312355,
2.75959675,
2.8770785
],
[
8.6312355,
2.75959675,
8.6312355
],
[
8.6312355,
8.27879025,
2.8770785
],
[
8.6312355,
8.27879025,
8.6312355
],
[
1.43853925,
4.139395125,
1.43853925
],
[
1.43853925,
4.139395125,
7.19269625
],
[
1.43853925,
9.658588625,
1.43853925
],
[
1.43853925,
9.658588625,
7.19269625
],
[
7.19269625,
4.139395125,
1.43853925
],
[
7.19269625,
4.139395125,
7.19269625
],
[
7.19269625,
9.658588625,
1.43853925
],
[
7.19269625,
9.658588625,
7.19269625
],
[
0,
0,
2.8770785
],
[
0,
0,
8.6312355
],
[
0,
5.5191935,
2.8770785
],
[
0,
5.5191935,
8.6312355
],
[
5.754157,
0,
2.8770785
],
[
5.754157,
0,
8.6312355
],
[
5.754157,
5.5191935,
2.8770785
],
[
5.754157,
5.5191935,
8.6312355
],
[
1.43853925,
1.379798375,
4.31561775
],
[
1.43853925,
1.379798375,
10.06977475
],
[
1.43853925,
6.898991875,
4.31561775
],
[
1.43853925,
6.898991875,
10.06977475
],
[
7.19269625,
1.379798375,
4.31561775
],
[
7.19269625,
1.379798375,
10.06977475
],
[
7.19269625,
6.898991875,
4.31561775
],
[
7.19269625,
6.898991875,
10.06977475
],
[
0,
2.75959675,
0
],
[
0,
2.75959675,
5.754157
],
[
0,
8.27879025,
0
],
[
0,
8.27879025,
5.754157
],
[
5.754157,
2.75959675,
0
],
[
5.754157,
2.75959675,
5.754157
],
[
5.754157,
8.27879025,
0
],
[
5.754157,
8.27879025,
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
] |
[
"train_Ge_2x2x2_cell_mode_1_strain_-0.04"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Ge train. ColabFit, 2023. https://doi.org/10.60732/4552d3fd
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 train. ColabFit, 2023. https://doi.org/10.60732/4552d3fdThis 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_ot3m0rxle8fs_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
mlearn Ge train
Description
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the 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/tree/master/data
License
BSD-3-Clause
Number of unique molecular configurations
228
Number of atoms
14072
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
- 12
Size of downloaded dataset files:
723 kB
Size of the auto-converted Parquet files:
723 kB
Number of rows:
462