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_1001807761358126304995991
|
10018077613581263049959911885822606037238650877604632354504287436793832779126708938276087721355074697422599656157398556318187259391689185752674133896433209
| 2025-04-16T20:34:36
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -34.263135
|
[
[
0.002216,
0,
0.031286
],
[
0.000688,
0,
0.031167
],
[
-0.002215,
0,
0.029373
],
[
-0.002025,
0,
0.027847
],
[
0.001764,
0,
-0.033068
],
[
0.001003,
0,
-0.032401
],
[
-0.005492,
0,
-0.002889
],
[
-0.006062,
0,
-0.002498
],
[
-0.026097,
0,
-0.020316
],
[
-0.006081,
0,
-0.02069
],
[
-0.162296,
0,
-0.091748
],
[
-0.17772,
0,
-0.128966
],
[
0.180518,
0,
0.115438
],
[
0.159062,
0,
0.080471
],
[
0.015324,
0,
0.038874
],
[
0.017934,
0,
0.038611
],
[
0.005953,
0,
-0.005121
],
[
0.007272,
0,
-0.002427
],
[
-0.003972,
0,
0.005779
],
[
-0.002702,
0,
0.003486
],
[
0.003052,
0,
0.029273
],
[
0.002933,
0,
0.029887
],
[
-0.003894,
0,
-0.026864
],
[
-0.004512,
0,
-0.026699
],
[
0.00312,
0,
-0.033754
],
[
0.002227,
0,
-0.03405
]
] |
[
[
-3.0017,
0,
1.27503
],
[
0,
0.5186,
0
],
[
1.27503,
0,
-1.66661
]
] | true
| null | null | null | null | null | 0.219583
| 0.051708
| null |
CO_9499708736219801239565834
|
9499708736219801239565834500276462428179331728662124534603839629461992736904126012405973223130066509297938134264113174543967488559836860839555281735625711
|
10983511103615576239085403833113399304025059534296973530018783705472258340312595587119787121622486144834139635116007815031709392800030502494582502017311817
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
45.3385
]
] |
[
[
0,
0,
0.00576
],
[
2.28284,
1.318,
0.00576
],
[
0.76095,
1.318,
2.57456
],
[
3.04379,
0,
2.57456
],
[
0,
0,
5.11682
],
[
2.28284,
1.318,
5.11682
],
[
0.76095,
1.318,
7.69497
],
[
3.04379,
0,
7.69497
],
[
0,
0,
10.25761
],
[
2.28284,
1.318,
10.25761
],
[
0.76095,
1.318,
12.78367
],
[
3.04379,
0,
12.8225
],
[
3.88083,
0,
15.42623
],
[
1.59799,
1.318,
15.42623
],
[
0.07609,
1.318,
17.95218
],
[
2.35894,
0,
17.95218
],
[
3.88083,
0,
20.51556
],
[
1.59799,
1.318,
20.51557
],
[
0.07609,
1.318,
23.0792
],
[
2.35894,
0,
23.0792
],
[
3.88083,
0,
25.65661
],
[
1.59799,
1.318,
25.65661
],
[
0.07609,
1.318,
28.19958
],
[
2.35894,
0,
28.19958
],
[
3.88083,
0,
30.76823
],
[
1.59799,
1.318,
30.76822
]
] |
[
true,
true,
true
] |
Zn26
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11621"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001942420052156425200982
|
10019424200521564252009824414639236977055065937774162682313983957298302100892182382369087341347394394870205891081594875890021480810556736988762583076401384
| 2025-04-16T20:28:34
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -42.24383
|
[
[
0.001882,
-0.000092,
0.036403
],
[
0.001882,
-0.000092,
0.036403
],
[
-0.002909,
-0.000562,
0.004488
],
[
-0.002909,
-0.000562,
0.004488
],
[
0.001857,
0.00001,
0.00735
],
[
0.001857,
0.00001,
0.00735
],
[
-0.001137,
-0.000768,
-0.015748
],
[
-0.001137,
-0.000768,
-0.015748
],
[
0.001225,
-0.000034,
0.011708
],
[
0.001225,
-0.000034,
0.011708
],
[
-0.001009,
-0.002705,
-0.053756
],
[
-0.001009,
-0.002705,
-0.053756
],
[
0.000424,
-0.002278,
-0.035496
],
[
0.000424,
-0.002278,
-0.035496
],
[
-0.033304,
-0.052729,
-0.022946
],
[
-0.033304,
-0.052729,
-0.022946
],
[
0.033304,
0.052729,
0.022946
],
[
0.033304,
0.052729,
0.022946
],
[
-0.000424,
0.002278,
0.035496
],
[
-0.000424,
0.002278,
0.035496
],
[
0.001009,
0.002705,
0.053756
],
[
0.001009,
0.002705,
0.053756
],
[
-0.001225,
0.000034,
-0.011708
],
[
-0.001225,
0.000034,
-0.011708
],
[
0.001137,
0.000768,
0.015748
],
[
0.001137,
0.000768,
0.015748
],
[
-0.001857,
-0.00001,
-0.00735
],
[
-0.001857,
-0.00001,
-0.00735
],
[
0.002909,
0.000562,
-0.004488
],
[
0.002909,
0.000562,
-0.004488
],
[
-0.001882,
0.000092,
-0.036403
],
[
-0.001882,
0.000092,
-0.036403
]
] |
[
[
-1.97227,
-0.22847,
0.2071
],
[
-0.22847,
1.55135,
0.37892
],
[
0.2071,
0.37892,
-1.74081
]
] | true
| null | null | null | null | null | 0.066453
| 0.029106
| null |
CO_4561227099315129461547091
|
4561227099315129461547091661938742857711435563256071557763270212782451964397046408388378476926272459868296320014007767226004837944618456683769175155707973
|
9198677227709438754983116717584251522937156693150923160773508748205524472666988609578896830718509274931291396347218900515051914491936184663594433496904442
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
53.032
]
] |
[
[
0,
0,
0.02536
],
[
2.28284,
1.318,
0.02536
],
[
0.76095,
1.318,
2.59061
],
[
3.04379,
0,
2.59061
],
[
0,
0,
5.09809
],
[
2.28284,
1.318,
5.09809
],
[
0.76095,
1.318,
7.68753
],
[
3.04379,
0,
7.68753
],
[
0,
0,
10.26559
],
[
2.28284,
1.318,
10.26559
],
[
0.76095,
1.318,
12.83861
],
[
3.04379,
0,
12.83861
],
[
0,
0,
15.32358
],
[
2.28284,
1.318,
15.32358
],
[
0.76095,
1.318,
17.80731
],
[
3.04379,
0,
17.80731
],
[
3.19598,
0.2636,
20.66019
],
[
0.91314,
1.5816,
20.66019
],
[
3.95693,
1.5816,
23.14392
],
[
1.67408,
0.2636,
23.14392
],
[
3.19598,
0.2636,
25.62889
],
[
0.91314,
1.5816,
25.62889
],
[
3.95693,
1.5816,
28.20191
],
[
1.67408,
0.2636,
28.20191
],
[
3.19598,
0.2636,
30.77997
],
[
0.91314,
1.5816,
30.77997
],
[
3.95693,
1.5816,
33.36941
],
[
1.67408,
0.2636,
33.36941
],
[
3.19598,
0.2636,
35.87689
],
[
0.91314,
1.5816,
35.87689
],
[
3.95693,
1.5816,
38.44214
],
[
1.67408,
0.2636,
38.44214
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_9651"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002076356993316504872910
|
10020763569933165048729108450186299007759269581629010544519965374751279944371696145227159608847013031741168924445246958422854714725219342424076608741841682
| 2025-04-16T15:42:26
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -85.795726
|
[
[
-0.071687,
-0.0043,
-0.028252
],
[
0.055403,
0.134858,
0.024937
],
[
0.033428,
-0.000392,
0.022491
],
[
0.013644,
-0.06623,
0.004908
],
[
0.176744,
0.223801,
0.041202
],
[
-0.04113,
-0.06569,
-0.010304
],
[
-0.021969,
-0.096484,
-0.021472
],
[
-0.000916,
0.092176,
-0.015854
],
[
-0.152946,
-0.043562,
-0.026625
],
[
-0.007847,
0.05871,
0.014275
],
[
0.078603,
-0.02351,
-0.015013
],
[
-0.114904,
-0.073424,
0.010192
],
[
0.036991,
0.055431,
-0.008483
],
[
0.048457,
-0.153095,
-0.008141
],
[
-0.039881,
-0.025292,
0.026368
],
[
-0.053404,
-0.018848,
0.050278
],
[
0.103511,
-0.026551,
0.046674
],
[
-0.020845,
-0.040973,
0.014694
],
[
0.002884,
-0.002684,
0.041341
],
[
-0.110432,
-0.052418,
-0.004291
],
[
-0.140904,
0.020674,
0.009328
],
[
0.123417,
0.078815,
-0.021691
],
[
0.002464,
-0.188918,
-0.016086
],
[
0.007265,
0.052524,
0.011061
],
[
0.026971,
0.137629,
-0.002909
],
[
-0.135679,
-0.083239,
0.010564
],
[
0.036272,
-0.015954,
0.055052
],
[
-0.039703,
0.055664,
-0.041775
],
[
0.0339,
0.168852,
0.033548
],
[
0.088209,
-0.062564,
0.027402
],
[
0.106166,
0.059648,
-0.002802
],
[
0.178705,
0.006891,
0.096583
],
[
-0.072351,
0.038338,
0.019994
],
[
-0.077616,
-0.012433,
-0.02777
],
[
-0.106635,
0.077456,
-0.063312
],
[
0.022791,
-0.045995,
0.033178
],
[
-0.078928,
0.004647,
-0.025744
],
[
-0.114075,
0.044842,
0.045649
],
[
-0.02415,
-0.05005,
0.0692
],
[
-0.018994,
0.075398,
-0.050455
],
[
0.047934,
0.026815,
-0.040119
],
[
0.039235,
-0.089469,
0.038403
],
[
-0.055665,
-0.042503,
0.003703
],
[
-0.019879,
0.064585,
0.005447
],
[
-0.19583,
0.025747,
0.015092
],
[
-0.006213,
-0.083967,
-0.033215
],
[
0.048049,
-0.090095,
-0.020784
],
[
-0.14038,
-0.004309,
-0.009802
],
[
0.013143,
-0.012871,
-0.004799
],
[
0.046398,
0.041109,
-0.018539
],
[
0.059899,
-0.025833,
-0.057804
],
[
-0.054476,
-0.028775,
-0.001241
],
[
0.12718,
-0.052552,
-0.057586
],
[
0.135746,
-0.046501,
0.038042
],
[
-0.095297,
-0.015526,
0.018754
],
[
0.087768,
-0.048706,
-0.013904
],
[
0.055145,
0.021913,
-0.07097
],
[
0.117032,
0.039101,
-0.024703
],
[
0.108932,
0.031579,
-0.020778
],
[
-0.136999,
0.013514,
0.035695
],
[
-0.071131,
0.068842,
-0.00857
],
[
0.039384,
-0.057063,
-0.02462
],
[
0.081406,
0.079191,
-0.010134
],
[
0.029526,
-0.049026,
-0.055063
]
] |
[
[
-1.00491,
0.08032,
0.00741
],
[
0.08032,
-4.66994,
0.01783
],
[
0.00741,
0.01783,
3.91454
]
] | true
| null | null | null | null | null | 0.288137
| 0.106319
| null |
CO_5844831912639614426507589
|
5844831912639614426507589695702018771946650347553685410851388108417618334596185214430780408351498736023820249970682854227590863750569562984765607778301054
|
282979257880385483946524077958399265060355287284009034511321671431945147636455368149988540573765070916052452548712179831647492986349709568666942526816188
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
9.12033,
0.00384,
0.06799
],
[
4.55347,
10.51943,
0.00986
],
[
9.11224,
2.62694,
10.24957
],
[
4.55114,
2.64219,
0.00791
],
[
9.09814,
5.22902,
10.20082
],
[
4.56287,
5.27014,
10.2467
],
[
0.00651,
7.90703,
0.01305
],
[
4.55371,
7.88858,
0.0005
],
[
0.02594,
10.54214,
5.20324
],
[
4.56011,
10.53974,
5.15853
],
[
0.00264,
2.63521,
5.14289
],
[
4.59881,
2.65818,
5.10604
],
[
9.09679,
5.26408,
5.12762
],
[
4.55076,
5.3116,
5.13904
],
[
9.10666,
7.90994,
5.10561
],
[
4.54337,
7.91832,
5.08306
],
[
2.26054,
1.3483,
10.22449
],
[
6.82773,
1.31456,
10.22174
],
[
2.27086,
3.96483,
10.25636
],
[
6.85183,
3.94371,
0.00931
],
[
2.29122,
6.58664,
10.25248
],
[
6.82807,
6.56926,
0.02351
],
[
2.27647,
9.26792,
0.01311
],
[
6.8389,
9.20598,
10.24865
],
[
2.29253,
1.27274,
5.14722
],
[
6.89075,
1.33493,
5.08854
],
[
2.28082,
3.92644,
5.11674
],
[
6.84534,
3.96733,
5.18256
],
[
2.24858,
6.53926,
5.1053
],
[
6.8165,
6.61849,
5.13247
],
[
2.25006,
9.17857,
5.11692
],
[
6.81429,
9.24268,
5.03029
],
[
0.79259,
1.30877,
2.54381
],
[
5.35968,
1.33012,
2.55479
],
[
0.78113,
3.94021,
2.62848
],
[
5.32079,
3.96599,
2.54842
],
[
0.77136,
6.59368,
2.56628
],
[
5.34823,
6.57417,
2.53528
],
[
0.78396,
9.23399,
2.502
],
[
5.33774,
9.21779,
2.56156
],
[
0.73772,
1.30703,
7.73318
],
[
5.3069,
1.34131,
7.61673
],
[
0.78662,
3.97274,
7.68398
],
[
5.35232,
3.94003,
7.71557
],
[
0.81525,
6.58876,
7.68846
],
[
5.33634,
6.61666,
7.72287
],
[
0.73801,
9.23879,
7.70662
],
[
5.33959,
9.23218,
7.65865
],
[
3.06871,
0.0115,
2.60813
],
[
7.6211,
0.00222,
2.59736
],
[
3.05179,
2.64328,
2.6188
],
[
7.63953,
2.6509,
2.5569
],
[
3.0229,
5.28999,
2.5905
],
[
7.60251,
5.27868,
2.52979
],
[
3.07587,
7.91656,
2.52974
],
[
7.61252,
7.91747,
2.56368
],
[
3.02901,
10.52269,
7.78771
],
[
7.56661,
0.00302,
7.73755
],
[
3.01868,
2.61477,
7.69108
],
[
7.64646,
2.64501,
7.65814
],
[
3.09366,
5.24189,
7.67699
],
[
7.61706,
5.30454,
7.69114
],
[
3.03794,
7.89402,
7.67802
],
[
7.6195,
7.92119,
7.74171
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_3410"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002097861903301970656233
|
10020978619033019706562338227113488793269994352818833985300596966154937391890631416104325703889904839488557586613586215222121455590851263496143575931776321
| 2025-04-16T21:21:36
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -42.324481
|
[
[
0.000778,
0,
0.004965
],
[
0.000778,
0,
0.004965
],
[
-0.001944,
0,
0.018341
],
[
-0.001944,
0,
0.018341
],
[
0.000901,
0,
0.008701
],
[
0.000901,
0,
0.008701
],
[
-0.000924,
0,
0.006579
],
[
-0.000924,
0,
0.006579
],
[
0.000076,
0,
-0.027609
],
[
0.000076,
0,
-0.027609
],
[
0.003173,
0,
-0.00177
],
[
0.003173,
0,
-0.00177
],
[
0.000116,
0,
-0.004831
],
[
0.000116,
0,
-0.004831
],
[
0.091949,
0,
-0.004425
],
[
0.091949,
0,
-0.004425
],
[
-0.091949,
0,
0.004425
],
[
-0.091949,
0,
0.004425
],
[
-0.000116,
0,
0.004831
],
[
-0.000116,
0,
0.004831
],
[
-0.003173,
0,
0.00177
],
[
-0.003173,
0,
0.00177
],
[
-0.000076,
0,
0.027609
],
[
-0.000076,
0,
0.027609
],
[
0.000924,
0,
-0.006579
],
[
0.000924,
0,
-0.006579
],
[
-0.000901,
0,
-0.008701
],
[
-0.000901,
0,
-0.008701
],
[
0.001944,
0,
-0.018341
],
[
0.001944,
0,
-0.018341
],
[
-0.000778,
0,
-0.004965
],
[
-0.000778,
0,
-0.004965
]
] |
[
[
-2.54897,
0,
-0.58532
],
[
0,
1.87134,
0
],
[
-0.58532,
0,
-1.82105
]
] | true
| null | null | null | null | null | 0.092055
| 0.020874
| null |
CO_9158732976471019901885076
|
9158732976471019901885076354137791289741141953211443477457169930809847711960269132904563459019369774656214952989222597368141429520998854228688710165562260
|
7822756879735809749885590614039873236205445211464819597586452348418157469849254403896038698020974362636699502229828552693601574603982565513334449476753237
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
53.032
]
] |
[
[
0,
0,
0.0665
],
[
2.28284,
1.318,
0.0665
],
[
0.76095,
1.318,
2.606
],
[
3.04379,
0,
2.606
],
[
0,
0,
5.10389
],
[
2.28284,
1.318,
5.10389
],
[
0.76095,
1.318,
7.67611
],
[
3.04379,
0,
7.67611
],
[
0,
0,
10.26729
],
[
2.28284,
1.318,
10.26729
],
[
0.76095,
1.318,
12.80546
],
[
3.04379,
0,
12.80546
],
[
0,
0,
15.30304
],
[
2.28284,
1.318,
15.30304
],
[
0.76095,
1.318,
17.83135
],
[
3.04379,
0,
17.83135
],
[
0,
1.318,
20.63615
],
[
2.28284,
0,
20.63615
],
[
0.76095,
0,
23.16446
],
[
3.04379,
1.318,
23.16446
],
[
0,
1.318,
25.66204
],
[
2.28284,
0,
25.66204
],
[
0.76095,
0,
28.20021
],
[
3.04379,
1.318,
28.20021
],
[
0,
1.318,
30.79139
],
[
2.28284,
0,
30.79139
],
[
0.76095,
0,
33.36361
],
[
3.04379,
1.318,
33.36361
],
[
0,
1.318,
35.8615
],
[
2.28284,
0,
35.8615
],
[
0.76095,
0,
38.401
],
[
3.04379,
1.318,
38.401
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_9416",
"zn_mtp_cms2023_12688",
"zn_mtp_cms2023_6433"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002229734006882340439751
|
10022297340068823404397518662149453554039221214377494785127675899279854535421707112990762767083710137502539560351209336448944859489785731597060452451583323
| 2025-04-16T22:04:30
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.406059
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.22387,
0,
0
],
[
0,
3.22387,
0
],
[
0,
0,
3.11863
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9722810466453375831948878
|
9722810466453375831948878728464968628113474180807120293745834497337155869435260338887674353084646293757274011679807540953609783236792339256517079982859805
|
9722810466453375831948878728464968628113474180807120293745834497337155869435260338887674353084646293757274011679807540953609783236792339256517079982859805
|
[
[
2.6,
0,
0
],
[
1.3,
2.25166605,
0
],
[
0,
0,
4.28
]
] |
[
[
0,
0,
0
],
[
1.3,
0.75056,
2.14
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_10810"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002149016540006914356914
|
10021490165400069143569147924466875323350789991310871367165416740139689257794716542801550761931125398544437598502776114850952430123216352836110767976982182
| 2025-04-16T16:32:13
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699942
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00585,
0,
0
],
[
0,
-0.00585,
0
],
[
0,
0,
-0.09577
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1315206761421894965576978
|
13152067614218949655769782071813854418120085427714071352686192680761827934482476950332455853522225027583133657709057240444903397374202134105658929321932490
|
13152067614218949655769782071813854418120085427714071352686192680761827934482476950332455853522225027583133657709057240444903397374202134105658929321932490
|
[
[
2.6341548,
0,
0
],
[
1.3170774,
2.281244974,
0
],
[
0,
0,
5.1254097
]
] |
[
[
0,
0,
0
],
[
1.31708,
0.76041,
2.5627
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1477"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002119891156575972702595
|
10021198911565759727025951334555344673817479540093940927180355639532255243005592028193979672214078534196050734279070313461587019958507416041299084230466337
| 2025-04-16T21:37:17
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.388932
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.8497,
0,
0
],
[
0,
2.8497,
0
],
[
0,
0,
3.96625
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1017510042089458551770643
|
10175100420894585517706431170826736538922206694312988816410996003817894182992620201939209421351825526324780596511312308874775521447139108148806851894501018
|
10175100420894585517706431170826736538922206694312988816410996003817894182992620201939209421351825526324780596511312308874775521447139108148806851894501018
|
[
[
2.66,
0,
0
],
[
1.33,
2.303627574,
0
],
[
0,
0,
4.1
]
] |
[
[
0,
0,
0
],
[
1.33,
0.76788,
2.05
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_9686"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002367409298353084745902
|
10023674092983530847459024677469566695817598535229228312835610133210670634638112621606542225256952642785248185637746030887697555516665550109449881852674274
| 2025-04-16T18:07:29
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -39.023705
|
[
[
0,
-0.248667,
-0.004157
],
[
0,
0.229352,
-0.007538
],
[
0,
0.072804,
0.076306
],
[
0,
-0.042103,
0.095296
],
[
0,
-0.107374,
0.053556
],
[
0,
0.084319,
-0.001103
],
[
0,
0.101472,
0.182666
],
[
0,
-0.053709,
0.21061
],
[
0,
-0.068365,
0.002096
],
[
0,
0.022691,
-0.121212
],
[
0,
0.073697,
-0.084561
],
[
0,
-0.095935,
0.084121
],
[
0,
-0.134193,
0.099959
],
[
0,
0.100636,
0.040041
],
[
0,
-0.084506,
0.070659
],
[
0,
-0.182296,
-0.042065
],
[
0,
0.084506,
-0.070659
],
[
0,
0.182296,
0.042065
],
[
0,
0.134193,
-0.099959
],
[
0,
-0.100636,
-0.040041
],
[
0,
-0.073697,
0.084561
],
[
0,
0.095935,
-0.084121
],
[
0,
0.068365,
-0.002096
],
[
0,
-0.022691,
0.121212
],
[
0,
-0.101472,
-0.182666
],
[
0,
0.053709,
-0.21061
],
[
0,
0.107374,
-0.053556
],
[
0,
-0.084319,
0.001103
],
[
0,
-0.072804,
-0.076306
],
[
0,
0.042103,
-0.095296
],
[
0,
0.248667,
0.004157
],
[
0,
-0.229352,
0.007538
]
] |
[
[
-11.83075,
0,
0
],
[
0,
-0.04364,
0.83585
],
[
0,
0.83585,
-9.10515
]
] | true
| null | null | null | null | null | 0.248702
| 0.145175
| null |
CO_1083623602250492000241427
|
10836236022504920002414271937682740661550538793063186330933897403155650479483658683293778284397967460859840638394291741103329638392839974749857586738757443
|
10663798372097617588298009381466330523618406033249702348511435044940460424981660247395028421859799583283615628401180504523241666654017927603270873186692846
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
0.07226
],
[
2.5645,
3.04379,
0.07629
],
[
2.5645,
0.76095,
1.14298
],
[
0,
2.28284,
1.13268
],
[
0,
0,
2.70254
],
[
2.5645,
3.04379,
2.69754
],
[
2.5645,
0.76095,
3.89378
],
[
0,
2.28284,
3.91176
],
[
0,
0,
5.39811
],
[
2.5645,
3.04379,
5.34387
],
[
2.5645,
0.76095,
6.63518
],
[
0,
2.28284,
6.74535
],
[
0,
0,
8.17952
],
[
2.5645,
3.04379,
8.00682
],
[
2.5645,
0.76095,
9.20454
],
[
0,
2.28284,
9.64929
],
[
2.5645,
1.36971,
11.56546
],
[
0,
4.4135,
11.12071
],
[
0,
2.13065,
12.59048
],
[
2.5645,
3.65255,
12.76318
],
[
2.5645,
1.36971,
14.13482
],
[
0,
4.4135,
14.02465
],
[
0,
2.13065,
15.37189
],
[
2.5645,
3.65255,
15.42613
],
[
2.5645,
1.36971,
16.87622
],
[
0,
4.4135,
16.85824
],
[
0,
2.13065,
18.06746
],
[
2.5645,
3.65255,
18.07246
],
[
2.5645,
1.36971,
19.62702
],
[
0,
4.4135,
19.63732
],
[
0,
2.13065,
20.69774
],
[
2.5645,
3.65255,
20.69371
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4417"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002475378910490421551775
|
10024753789104904215517750064836667283872271199773691775804879983797640376119284456680530266100890124071472530965153072163738777289110049855457086417735919
| 2025-04-16T17:21:07
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -38.869194
|
[
[
0,
-0.257232,
-0.024768
],
[
0,
0.233939,
0.039576
],
[
0,
0.088904,
-0.030852
],
[
0,
-0.032267,
-0.021649
],
[
0,
-0.114793,
-0.06319
],
[
0,
0.066947,
0.031145
],
[
0,
0.08616,
0.068395
],
[
0,
-0.069399,
-0.067295
],
[
0,
-0.087485,
-0.03959
],
[
0,
0.046808,
-0.023621
],
[
0,
0.051662,
-0.058558
],
[
0,
-0.117018,
-0.03728
],
[
0,
-0.129679,
-0.051735
],
[
0,
0.124688,
0.055835
],
[
0,
-0.04251,
0.054565
],
[
0,
-0.459449,
0.13867
],
[
0,
0.04251,
-0.054565
],
[
0,
0.459449,
-0.13867
],
[
0,
0.129679,
0.051735
],
[
0,
-0.124688,
-0.055835
],
[
0,
-0.051662,
0.058558
],
[
0,
0.117018,
0.03728
],
[
0,
0.087485,
0.03959
],
[
0,
-0.046808,
0.023621
],
[
0,
-0.08616,
-0.068395
],
[
0,
0.069399,
0.067295
],
[
0,
0.114793,
0.06319
],
[
0,
-0.066947,
-0.031145
],
[
0,
-0.088904,
0.030852
],
[
0,
0.032267,
0.021649
],
[
0,
0.257232,
0.024768
],
[
0,
-0.233939,
-0.039576
]
] |
[
[
-10.83107,
0,
0
],
[
0,
1.33278,
1.57659
],
[
0,
1.57659,
0.92149
]
] | true
| null | null | null | null | null | 0.47992
| 0.13843
| null |
CO_3169851693275282600007305
|
3169851693275282600007305076832480541041538340936058340828930798873325917704847901825247556116071952320408958099483984042932866974720435246387196181240739
|
6033689450206654847731046358163452651359874063403988172277312535621920666723535470986718076926962168813270065831935627472965218566723296307364979538155184
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
-0.23427
],
[
2.5645,
3.04379,
-0.33925
],
[
2.5645,
0.76095,
0.77759
],
[
0,
2.28284,
0.8928
],
[
0,
0,
2.40883
],
[
2.5645,
3.04379,
2.26885
],
[
2.5645,
0.76095,
3.49304
],
[
0,
2.28284,
3.67228
],
[
0,
0,
5.06266
],
[
2.5645,
3.04379,
4.87794
],
[
2.5645,
0.76095,
6.15535
],
[
0,
2.28284,
6.36438
],
[
0,
0,
7.80734
],
[
2.5645,
3.04379,
7.51738
],
[
2.5645,
0.76095,
8.68827
],
[
0,
2.28284,
8.99154
],
[
2.5645,
0.91314,
11.08173
],
[
0,
3.95693,
10.77846
],
[
0,
1.67408,
11.96266
],
[
2.5645,
3.19598,
12.25262
],
[
2.5645,
0.91314,
13.61465
],
[
0,
3.95693,
13.40562
],
[
0,
1.67408,
14.70734
],
[
2.5645,
3.19598,
14.89206
],
[
2.5645,
0.91314,
16.27696
],
[
0,
3.95693,
16.09772
],
[
0,
1.67408,
17.36117
],
[
2.5645,
3.19598,
17.50115
],
[
2.5645,
0.91314,
18.99241
],
[
0,
3.95693,
18.8772
],
[
0,
1.67408,
20.00427
],
[
2.5645,
3.19598,
20.10925
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_12800"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001079730451644665328184
|
10010797304516446653281848090007351888757632420261585935179748077215953229945155291269921366561480561094649590693187985407811886884391358379328916074071319
| 2025-04-16T20:46:05
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -38.939582
|
[
[
-0.01818,
-0.259795,
-0.009232
],
[
0.005355,
0.253286,
-0.006609
],
[
0.010164,
0.051448,
-0.00061
],
[
0.010546,
-0.051793,
-0.006044
],
[
-0.008646,
-0.091803,
-0.002417
],
[
0.006103,
0.093262,
-0.003216
],
[
0.002906,
0.06717,
-0.008274
],
[
0.002105,
-0.069129,
-0.002588
],
[
0.001589,
-0.065598,
-0.024563
],
[
0.002832,
0.070069,
-0.024154
],
[
-0.033087,
0.084578,
0.015264
],
[
-0.029794,
-0.094126,
0.00142
],
[
0.035022,
-0.156896,
0.008083
],
[
0.023923,
0.12117,
0.01255
],
[
-0.264494,
0.14722,
-0.020015
],
[
-0.178176,
0.059674,
-0.013574
],
[
0.264494,
-0.14722,
0.020015
],
[
0.178176,
-0.059674,
0.013574
],
[
-0.035022,
0.156896,
-0.008083
],
[
-0.023923,
-0.12117,
-0.01255
],
[
0.033087,
-0.084578,
-0.015264
],
[
0.029794,
0.094126,
-0.00142
],
[
-0.001589,
0.065598,
0.024563
],
[
-0.002832,
-0.070069,
0.024154
],
[
-0.002906,
-0.06717,
0.008274
],
[
-0.002105,
0.069129,
0.002588
],
[
0.008646,
0.091803,
0.002417
],
[
-0.006103,
-0.093262,
0.003216
],
[
-0.010164,
-0.051448,
0.00061
],
[
-0.010546,
0.051793,
0.006044
],
[
0.01818,
0.259795,
0.009232
],
[
-0.005355,
-0.253286,
0.006609
]
] |
[
[
-11.5655,
0.10067,
0.95426
],
[
0.10067,
1.58387,
-0.06114
],
[
0.95426,
-0.06114,
0.35956
]
] | true
| null | null | null | null | null | 0.303367
| 0.128394
| null |
CO_3584570683618026810087029
|
3584570683618026810087029342058126887427900504578093458296701139206089947540566883076494501998328405163409569870389978312944520505517133701744782015119815
|
1172778073148395616382484471537249689031560163439701703286480453095238585577191964774887128561238892343378564946771826014353716448276416678844602405350160
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
-0.3363
],
[
2.5645,
3.04379,
-0.32738
],
[
2.5645,
0.76095,
0.78259
],
[
0,
2.28284,
0.76611
],
[
0,
0,
2.27274
],
[
2.5645,
3.04379,
2.28894
],
[
2.5645,
0.76095,
3.53839
],
[
0,
2.28284,
3.50942
],
[
0,
0,
4.89561
],
[
2.5645,
3.04379,
4.91906
],
[
2.5645,
0.76095,
6.21533
],
[
0,
2.28284,
6.18179
],
[
0,
0,
7.56696
],
[
2.5645,
3.04379,
7.60525
],
[
2.5645,
0.76095,
8.8166
],
[
0,
2.28284,
8.78727
],
[
1.0258,
1.82627,
10.9534
],
[
3.5903,
0.30438,
10.98273
],
[
3.5903,
2.58722,
12.20304
],
[
1.0258,
4.10912,
12.16475
],
[
1.0258,
1.82627,
13.55467
],
[
3.5903,
0.30438,
13.58821
],
[
3.5903,
2.58722,
14.87439
],
[
1.0258,
4.10912,
14.85094
],
[
1.0258,
1.82627,
16.23161
],
[
3.5903,
0.30438,
16.26058
],
[
3.5903,
2.58722,
17.49726
],
[
1.0258,
4.10912,
17.48106
],
[
1.0258,
1.82627,
18.98741
],
[
3.5903,
0.30438,
19.00389
],
[
3.5903,
2.58722,
20.1063
],
[
1.0258,
4.10912,
20.09738
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5271"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001013176094017838494939
|
10010131760940178384949397726771706213660137182896034721562788440747251214324446023814675522194919133776789995614604413783317835654872370681845778826086790
| 2025-04-16T16:47:36
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.526755
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.03849,
0,
0
],
[
0,
2.03849,
0
],
[
0,
0,
2.48753
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3762331496441641135763894
|
3762331496441641135763894964470791505483687340747141063363887489429660433294534250966624813942526003146274228076148964647987887561494211117528378653013799
|
3762331496441641135763894964470791505483687340747141063363887489429660433294534250966624813942526003146274228076148964647987887561494211117528378653013799
|
[
[
2.66,
0,
0
],
[
1.33,
2.303627574,
0
],
[
0,
0,
4.28
]
] |
[
[
0,
0,
0
],
[
1.33,
0.76788,
2.14
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7757"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001093150048447784593984
|
10010931500484477845939845953340452762308342395180291562277908492252764863393302338466666263777458777413800789038173051391293052798844290074329536861273380
| 2025-04-16T17:14:08
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.342936
|
[
[
0,
0.007803,
-0.040395
],
[
0,
-0.006103,
0.021449
],
[
0,
0.0072,
-0.048747
],
[
0,
-0.005579,
-0.033729
],
[
0,
0.008829,
0.040508
],
[
0,
-0.008306,
-0.02448
],
[
0,
0.008283,
-0.031193
],
[
0,
-0.00469,
-0.00113
],
[
0,
-0.005229,
0.025254
],
[
0,
-0.003957,
-0.022967
],
[
0,
0.009663,
-0.027321
],
[
0,
-0.002203,
0.00615
],
[
0,
0.0072,
0.008226
],
[
0,
-0.006139,
-0.021998
],
[
0,
-0.175057,
0.009932
],
[
0,
0.010606,
0.00649
],
[
0,
-0.010606,
-0.00649
],
[
0,
0.175057,
-0.009932
],
[
0,
0.006139,
0.021998
],
[
0,
-0.0072,
-0.008226
],
[
0,
0.002203,
-0.00615
],
[
0,
-0.009663,
0.027321
],
[
0,
0.003957,
0.022967
],
[
0,
0.005229,
-0.025254
],
[
0,
0.00469,
0.00113
],
[
0,
-0.008283,
0.031193
],
[
0,
0.008306,
0.02448
],
[
0,
-0.008829,
-0.040508
],
[
0,
0.005579,
0.033729
],
[
0,
-0.0072,
0.048747
],
[
0,
0.006103,
-0.021449
],
[
0,
-0.007803,
0.040395
]
] |
[
[
-1.2304,
0,
0
],
[
0,
-6.86486,
0.24444
],
[
0,
0.24444,
2.91689
]
] | true
| null | null | null | null | null | 0.175339
| 0.034841
| null |
CO_3487930559102401827493157
|
3487930559102401827493157595230723269086881913405854327609189231996906009360932497593915470218992931520418981758309572551374222941829797158404572489201065
|
3845270460419923686405185594123166969564630977738987589336026930143868836481490785603941077096273530693714387750197174223939438124105495620069889588979033
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.14956
],
[
1.318,
2.5645,
0.34912
],
[
1.318,
0,
2.47397
],
[
0,
2.5645,
2.82679
],
[
0,
0,
4.70405
],
[
1.318,
2.5645,
5.18088
],
[
1.318,
0,
6.94469
],
[
0,
2.5645,
7.50453
],
[
0,
0,
9.18697
],
[
1.318,
2.5645,
9.80023
],
[
1.318,
0,
11.44883
],
[
0,
2.5645,
12.07307
],
[
0,
0,
13.71047
],
[
1.318,
2.5645,
14.34262
],
[
1.318,
0,
15.99928
],
[
0,
2.5645,
16.60187
],
[
1.318,
1.0258,
18.40172
],
[
0,
3.5903,
19.00432
],
[
0,
1.0258,
20.66097
],
[
1.318,
3.5903,
21.29312
],
[
1.318,
1.0258,
22.93052
],
[
0,
3.5903,
23.55476
],
[
0,
1.0258,
25.20336
],
[
1.318,
3.5903,
25.81662
],
[
1.318,
1.0258,
27.49906
],
[
0,
3.5903,
28.05891
],
[
0,
1.0258,
29.82271
],
[
1.318,
3.5903,
30.29954
],
[
1.318,
1.0258,
32.1768
],
[
0,
3.5903,
32.52962
],
[
0,
1.0258,
34.65447
],
[
1.318,
3.5903,
34.85404
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_13027"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001004796807503009521690
|
10010047968075030095216905399216827630310118415051393778114465768619107000636697947687112832699692894909964623057466159906903135917714308731101313900541705
| 2025-04-16T19:02:27
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699932
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03716,
0,
0
],
[
0,
-0.03716,
0
],
[
0,
0,
-0.1121
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8239767959101984451790524
|
8239767959101984451790524915085595679925476132555697962967624865613902625303640168686807854167641001874212005742384884400857477240489686216050025966875890
|
8239767959101984451790524915085595679925476132555697962967624865613902625303640168686807854167641001874212005742384884400857477240489686216050025966875890
|
[
[
2.63576276,
0,
0
],
[
1.31788138,
2.282637509,
0
],
[
0,
0,
5.12853839
]
] |
[
[
0,
0,
0
],
[
1.31788,
0.76088,
2.56427
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5045"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001191608220945064589197
|
10011916082209450645891971824498585112349213443683571202984455905189546710178990595653193966289117545679141700234864771661495987493586837798960558849765995
| 2025-04-16T16:20:54
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699783
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.08762,
0,
0
],
[
0,
-0.08762,
0
],
[
0,
0,
0.05919
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5009522001769866165591447
|
5009522001769866165591447062968741542069457297712540807757343064290130483432979994483922929596532138706939180432006575637556294477156424895109443056226373
|
5009522001769866165591447062968741542069457297712540807757343064290130483432979994483922929596532138706939180432006575637556294477156424895109443056226373
|
[
[
2.638,
0,
0
],
[
1.319,
2.284575015,
0
],
[
0,
0,
5.1
]
] |
[
[
0,
0,
0
],
[
1.319,
0.76153,
2.55
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_3032"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001199166382711780273664
|
10011991663827117802736649903679920796617748168295325636007333280181882114322134513368736002669905503344876594278411805890090425450646741326458637857882347
| 2025-04-16T20:04:32
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -38.77806
|
[
[
-0.002902,
-0.269165,
-0.001332
],
[
0.015113,
0.252491,
-0.003421
],
[
-0.007335,
0.061498,
-0.006996
],
[
-0.007871,
-0.037468,
-0.00203
],
[
-0.000049,
-0.09578,
-0.006968
],
[
0.002916,
0.084651,
-0.005266
],
[
-0.008427,
0.065722,
-0.006598
],
[
-0.002423,
-0.052897,
-0.000839
],
[
0.003647,
-0.062052,
0.001735
],
[
-0.007351,
0.055154,
0.001127
],
[
0.0202,
0.049999,
-0.006477
],
[
0.024856,
-0.067454,
-0.002437
],
[
-0.014585,
-0.058001,
0.000974
],
[
-0.051083,
0.073856,
-0.00117
],
[
0.075388,
0.046369,
0.014325
],
[
0.11494,
-0.251279,
0.002517
],
[
-0.075388,
-0.046369,
-0.014325
],
[
-0.11494,
0.251279,
-0.002517
],
[
0.014585,
0.058001,
-0.000974
],
[
0.051083,
-0.073856,
0.00117
],
[
-0.0202,
-0.049999,
0.006477
],
[
-0.024856,
0.067454,
0.002437
],
[
-0.003647,
0.062052,
-0.001735
],
[
0.007351,
-0.055154,
-0.001127
],
[
0.008427,
-0.065722,
0.006598
],
[
0.002423,
0.052897,
0.000839
],
[
0.000049,
0.09578,
0.006968
],
[
-0.002916,
-0.084651,
0.005266
],
[
0.007335,
-0.061498,
0.006996
],
[
0.007871,
0.037468,
0.00203
],
[
0.002902,
0.269165,
0.001332
],
[
-0.015113,
-0.252491,
0.003421
]
] |
[
[
-12.26534,
0.35304,
-0.28632
],
[
0.35304,
0.77296,
0.39838
],
[
-0.28632,
0.39838,
-0.12848
]
] | true
| null | null | null | null | null | 0.276331
| 0.105185
| null |
CO_1101219985039477161351706
|
11012199850394771613517069327964862540981907132814979787051903945964315995574777728980125501608172942034638941411522550401680074019850258997089828955879878
|
8178006193041295291096061341001539714554343981618253027911583621247335137890945210711233726344335718229423623802549735291686984726301632472895419083940434
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
-0.39055
],
[
2.5645,
3.04379,
-0.40437
],
[
2.5645,
0.76095,
0.69675
],
[
0,
2.28284,
0.71879
],
[
0,
0,
2.22933
],
[
2.5645,
3.04379,
2.20257
],
[
2.5645,
0.76095,
3.44448
],
[
0,
2.28284,
3.47981
],
[
0,
0,
4.86624
],
[
2.5645,
3.04379,
4.81648
],
[
2.5645,
0.76095,
6.11345
],
[
0,
2.28284,
6.1809
],
[
0,
0,
7.59032
],
[
2.5645,
3.04379,
7.49618
],
[
2.5645,
0.76095,
8.70726
],
[
0,
2.28284,
8.84561
],
[
2.0516,
0.45657,
11.06274
],
[
4.6161,
3.50036,
10.92439
],
[
4.6161,
1.21752,
12.17968
],
[
2.0516,
2.73941,
12.27382
],
[
2.0516,
0.45657,
13.65655
],
[
4.6161,
3.50036,
13.5891
],
[
4.6161,
1.21752,
14.90376
],
[
2.0516,
2.73941,
14.95352
],
[
2.0516,
0.45657,
16.32552
],
[
4.6161,
3.50036,
16.29019
],
[
4.6161,
1.21752,
17.54067
],
[
2.0516,
2.73941,
17.56743
],
[
2.0516,
0.45657,
19.07325
],
[
4.6161,
3.50036,
19.05121
],
[
4.6161,
1.21752,
20.16055
],
[
2.0516,
2.73941,
20.17437
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_861"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001365487513422779544492
|
10013654875134227795444920108002943441788684787116849777214138457372986402880438357502082558083023053515397585700918068531623403074689476536867679786525164
| 2025-04-16T16:33:20
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -5.223883
|
[
[
-0.785458,
0.172097,
0.529856
],
[
0.661642,
-0.084048,
0.321572
],
[
0.295727,
-0.031695,
-0.57383
],
[
-0.171911,
-0.056353,
-0.277598
]
] |
[
[
0.27457,
-0.08689,
-0.10309
],
[
-0.08689,
0.8501,
0.11144
],
[
-0.10309,
0.11144,
0.49794
]
] | true
| null | null | null | null | null | 0.962969
| 0.670269
| null |
CO_3751062438450095154221252
|
3751062438450095154221252200628443817608387861709859765528808592868232496617020184004231545476881240725990069327923306359936773782332916571305426292662590
|
5601636293169957955139764984416139574812713007965809545282517209340478634875778423326203184543271996574217642825321850212989333742571121630274035581080965
|
[
[
4.565686,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
5.129
]
] |
[
[
0.21328,
2.52055,
4.97028
],
[
2.37479,
1.26048,
5.05039
],
[
0.7555,
1.27863,
2.70743
],
[
3.08038,
2.612,
2.58747
]
] |
[
true,
true,
true
] |
Zn4
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30
] | 4
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_8843"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001309020707464231959952
|
10013090207074642319599524150796221923727491661776179476729304823958186146168199910282043324853506534791174597876889281115768769681291867660529804487327677
| 2025-04-16T21:04:12
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.670099
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.20495,
0,
0
],
[
0,
-0.20495,
0
],
[
0,
0,
0.46961
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1097890687930072742334875
|
10978906879300727423348755588014966644920616295957967630848847696730041462903612100314965528453105080726422405975998607903261802521676859569608466009237717
|
10978906879300727423348755588014966644920616295957967630848847696730041462903612100314965528453105080726422405975998607903261802521676859569608466009237717
|
[
[
2.68,
0,
0
],
[
1.34,
2.320948082,
0
],
[
0,
0,
4.86
]
] |
[
[
0,
0,
0
],
[
1.34,
0.77365,
2.43
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_946"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1001621018265015078323339
|
10016210182650150783233399691747488883650622441764082239287987727242084293836501385333804638781277462156896875002522348345267889778489095675489538951233727
| 2025-04-16T16:08:27
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.686063
|
[
[
-0.111192,
-0.048052,
-0.025259
],
[
0.111192,
0.048052,
0.025259
]
] |
[
[
-0.00687,
-0.05018,
0.0088
],
[
-0.05018,
-0.00397,
0.00434
],
[
0.0088,
0.00434,
-0.04118
]
] | true
| null | null | null | null | null | 0.123736
| 0.123736
| null |
CO_3181146465228653307004469
|
3181146465228653307004469574156434957927999568078210521048273937518780527899424491329693231094600165257567994580639029576563884901861906734512614654934122
|
3181146465228653307004469574156434957927999568078210521048273937518780527899424491329693231094600165257567994580639029576563884901861906734512614654934122
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
0.17888,
0.03521,
0.1051
],
[
1.2726,
0.73209,
2.65709
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2957"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1000011851955111302878470
|
10000118519551113028784708147743771717313960352847770294297292524738386153426885695403056470736785130876552922597118870369618003964288553266792369468931316
| 2025-04-16T16:25:12
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -0.378451
|
[
[
0,
0,
0
]
] |
[
[
4.30769,
0,
0
],
[
0,
4.30769,
0
],
[
0,
0,
4.30769
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3159028987940361018841528
|
3159028987940361018841528980417975446657246023330799357088242783478196081290115700983314824284084998855502810894939512977678918283078942283775585763234688
|
3159028987940361018841528980417975446657246023330799357088242783478196081290115700983314824284084998855502810894939512977678918283078942283775585763234688
|
[
[
2.29,
0,
0
],
[
0,
2.29,
0
],
[
0,
0,
2.29
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Zn
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_8202"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1000095837249966594403448
|
10000958372499665944034489123221917833797411069358490143715387738932110864157467906135700977538615370566838699581674024725785911602191720092912244437669696
| 2025-04-16T21:56:50
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -5.184958
|
[
[
-1.408685,
-0.171259,
-0.02438
],
[
1.290529,
0.068854,
0.024983
],
[
-0.269057,
-0.136792,
0.037044
],
[
0.387213,
0.239198,
-0.037646
]
] |
[
[
0.80499,
0.22267,
-0.03466
],
[
0.22267,
0.77915,
-0.00422
],
[
-0.03466,
-0.00422,
0.16386
]
] | true
| null | null | null | null | null | 1.419267
| 0.868166
| null |
CO_1185641596991131591395395
|
11856415969911315913953958125763695351319066718627364777823121620306723912417464174510236698476266714255905872392224865118271816118244390477821040880953332
|
9180498799596252328000145863503743597015405313118983944915670165102211351403626119459693695961546441720378296311319120957990478444783204691157312674692511
|
[
[
4.565686,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
5.129
]
] |
[
[
0.29469,
0.03079,
0.04324
],
[
2.35045,
1.30091,
0.01728
],
[
0.77061,
1.29268,
2.55683
],
[
3.00224,
2.50626,
2.64881
]
] |
[
true,
true,
true
] |
Zn4
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30
] | 4
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4930"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1000151349894050323990174
|
10001513498940503239901740092233503155717172157181663565575373817455774049745723340553062203243526911407860474909713804233978286130573229517754432979162287
| 2025-04-16T22:03:29
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -1.25214
|
[
[
0,
0,
0
]
] |
[
[
-0.26637,
0,
0
],
[
0,
-0.26637,
0
],
[
0,
0,
-0.26637
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2385930385858409854498176
|
23859303858584098544981762942986906045562031661430513774403181104499924685405908435155468040570585969010705476233220213562027240893101273215879816800801
|
23859303858584098544981762942986906045562031661430513774403181104499924685405908435155468040570585969010705476233220213562027240893101273215879816800801
|
[
[
1.59,
1.59,
-1.59
],
[
-1.59,
1.59,
1.59
],
[
1.59,
-1.59,
1.59
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Zn
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_3302",
"zn_mtp_cms2023_10849"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1000549131232474994499930
|
1000549131232474994499930117921587613028417513332224997333778828220286446131841428356241764600322477905360124812689999002482336191280081170815379379526262
| 2025-04-16T16:32:50
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.685257
|
[
[
-0.056903,
-0.084898,
-0.024114
],
[
0.056903,
0.084898,
0.024114
]
] |
[
[
-0.06117,
-0.01341,
0.00467
],
[
-0.01341,
0.11291,
0.00565
],
[
0.00467,
0.00565,
-0.07626
]
] | true
| null | null | null | null | null | 0.10501
| 0.10501
| null |
CO_1182259512146695544100817
|
11822595121466955441008177006899507257571684511358073056338791308736704297116601011741325620272966080779906250453003830515131374959513888137766723948029116
|
11822595121466955441008177006899507257571684511358073056338791308736704297116601011741325620272966080779906250453003830515131374959513888137766723948029116
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
0.03142,
0.01731,
4.99617
],
[
1.26136,
0.52727,
2.41956
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7407"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1000618724628842676255498
|
10006187246288426762554984305087836105666457734064195695465766339976092332585759633028788378527387388259649232996095395383650622323348975176084672595162642
| 2025-04-16T21:43:25
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.596645
|
[
[
-0.000399,
0.000383,
-0.002205
],
[
-0.000589,
0.001121,
-0.005301
],
[
-0.000206,
0.005186,
0.039489
],
[
-0.000004,
-0.000064,
-0.023464
],
[
-0.000582,
0.006079,
0.013446
],
[
-0.000068,
-0.0021,
-0.0653
],
[
0.000695,
0.003737,
-0.041913
],
[
0.000166,
0.001317,
-0.103664
],
[
0.002415,
-0.003048,
0.054181
],
[
0.002485,
0.000564,
-0.019335
],
[
0.003042,
0.010302,
0.078313
],
[
0.008528,
0.013534,
0.05156
],
[
0.007293,
0.006338,
-0.014942
],
[
0.018944,
0.031535,
-0.002249
],
[
0.156692,
-0.036155,
-0.002461
],
[
0.160485,
0.205278,
0.019785
],
[
-0.160485,
-0.205278,
-0.019785
],
[
-0.156692,
0.036155,
0.002461
],
[
-0.018944,
-0.031535,
0.002249
],
[
-0.007293,
-0.006338,
0.014942
],
[
-0.008528,
-0.013534,
-0.05156
],
[
-0.003042,
-0.010302,
-0.078313
],
[
-0.002485,
-0.000564,
0.019335
],
[
-0.002415,
0.003048,
-0.054181
],
[
-0.000166,
-0.001317,
0.103664
],
[
-0.000695,
-0.003737,
0.041913
],
[
0.000068,
0.0021,
0.0653
],
[
0.000582,
-0.006079,
-0.013446
],
[
0.000004,
0.000064,
0.023464
],
[
0.000206,
-0.005186,
-0.039489
],
[
0.000589,
-0.001121,
0.005301
],
[
0.000399,
-0.000383,
0.002205
]
] |
[
[
-1.84606,
-0.11929,
-1.19462
],
[
-0.11929,
-6.79499,
-1.09653
],
[
-1.19462,
-1.09653,
1.22088
]
] | true
| null | null | null | null | null | 0.261316
| 0.061283
| null |
CO_7467243477558032387576018
|
7467243477558032387576018124356001707385035403237464947069654598713244440804468072683631451553511256321746170680365630499811173646374717955259455168770342
|
6433214036705474362908514873180183389833216092197454203934976341349152380647784622237700545045219873164711313680130702195954381229184395555579556596682256
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.10564
],
[
1.318,
2.5645,
0.42284
],
[
1.318,
0,
2.43286
],
[
0,
2.5645,
2.90454
],
[
0,
0,
4.68553
],
[
1.318,
2.5645,
5.27449
],
[
1.318,
0,
6.93282
],
[
0,
2.5645,
7.6059
],
[
0,
0,
9.17325
],
[
1.318,
2.5645,
9.87901
],
[
1.318,
0,
11.43536
],
[
0,
2.5645,
12.13678
],
[
0,
0,
13.73255
],
[
1.318,
2.5645,
14.40311
],
[
1.318,
0,
16.03988
],
[
0,
2.5645,
16.66016
],
[
0.2636,
0.5129,
18.34343
],
[
1.5816,
3.0774,
18.96371
],
[
1.5816,
0.5129,
20.60048
],
[
0.2636,
3.0774,
21.27105
],
[
0.2636,
0.5129,
22.86681
],
[
1.5816,
3.0774,
23.56824
],
[
1.5816,
0.5129,
25.12458
],
[
0.2636,
3.0774,
25.83034
],
[
0.2636,
0.5129,
27.39769
],
[
1.5816,
3.0774,
28.07078
],
[
1.5816,
0.5129,
29.7291
],
[
0.2636,
3.0774,
30.31806
],
[
0.2636,
0.5129,
32.09905
],
[
1.5816,
3.0774,
32.57073
],
[
1.5816,
0.5129,
34.58075
],
[
0.2636,
3.0774,
34.89795
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_13018"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1000706302560619995949540
|
10007063025606199959495403127870992558047692374226777837460668166809005114056269503001624197530539125569202301632955752103730482167003328681825440134956608
| 2025-04-16T20:38:42
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -34.161608
|
[
[
0.008066,
0,
-0.002509
],
[
-0.004922,
0,
-0.002757
],
[
-0.00276,
0,
0.010049
],
[
-0.003632,
0,
0.012405
],
[
0.001693,
0,
-0.014558
],
[
0.003075,
0,
-0.014284
],
[
0.002418,
0,
0.001639
],
[
-0.008446,
0,
-0.007915
],
[
-0.052172,
0,
0.010476
],
[
0.063536,
0,
-0.003102
],
[
-0.038358,
0,
0.006683
],
[
-0.028499,
0,
-0.077718
],
[
0.032917,
0,
-0.022696
],
[
0.02842,
0,
0.013245
],
[
0.042383,
0,
0.015052
],
[
-0.045781,
0,
0.010143
],
[
0.002272,
0,
0.012946
],
[
0.005853,
0,
0.008235
],
[
-0.013124,
0,
0.046348
],
[
0.005629,
0,
0.042878
],
[
0.003766,
0,
-0.005247
],
[
0.002317,
0,
-0.000213
],
[
-0.005293,
0,
-0.022359
],
[
-0.002866,
0,
-0.022269
],
[
0.002459,
0,
0.003203
],
[
0.001051,
0,
0.002325
]
] |
[
[
-1.75539,
0,
0.22556
],
[
0,
0.75259,
0
],
[
0.22556,
0,
0.10111
]
] | true
| null | null | null | null | null | 0.082779
| 0.025324
| null |
CO_2433773323569031818550659
|
2433773323569031818550659432805210512037449548844008588277392490862707220548360973040884603303767050472711577108830465137568608322604874468186203731824228
|
3810422763254705923621357127228996516309889465267783576140129086316995137828179545561378814805855606549944840771189661943517131058570667938451141045159784
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
45.3385
]
] |
[
[
0,
0,
0.06128
],
[
2.28284,
1.318,
0.05925
],
[
0.76095,
1.318,
2.60992
],
[
3.04379,
0,
2.60493
],
[
0,
0,
5.10569
],
[
2.28284,
1.318,
5.11149
],
[
0.76095,
1.318,
7.63901
],
[
3.04379,
0,
7.64959
],
[
0,
0,
10.14135
],
[
2.28284,
1.318,
10.15481
],
[
0.76095,
1.318,
12.57844
],
[
3.04379,
0,
12.8225
],
[
3.19598,
0,
15.72071
],
[
0.91314,
1.318,
15.58589
],
[
3.95693,
1.318,
18.13268
],
[
1.67408,
0,
18.13791
],
[
3.19598,
0,
20.59694
],
[
0.91314,
1.318,
20.61742
],
[
3.95693,
1.318,
23.09951
],
[
1.67408,
0,
23.09979
],
[
3.19598,
0,
25.65211
],
[
0.91314,
1.318,
25.66287
],
[
3.95693,
1.318,
28.16407
],
[
1.67408,
0,
28.16596
],
[
3.19598,
0,
30.70558
],
[
0.91314,
1.318,
30.70172
]
] |
[
true,
true,
true
] |
Zn26
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11607"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002555689601645183874700
|
10025556896016451838747009495451834717067926816198651167394263714302132480008605944823513816130967043595523583820156464479289792913430100164681490671245733
| 2025-04-16T21:28:46
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699614
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.09608,
0,
0
],
[
0,
-0.09608,
0
],
[
0,
0,
-0.18578
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4422681943838970339822244
|
4422681943838970339822244614829247646165691740707285145999363422983019666767019318767920676519416321850873418294916193574192491636323654757170082137804575
|
4422681943838970339822244614829247646165691740707285145999363422983019666767019318767920676519416321850873418294916193574192491636323654757170082137804575
|
[
[
2.639,
0,
0
],
[
1.3195,
2.285441041,
0
],
[
0,
0,
5.141
]
] |
[
[
0,
0,
0
],
[
1.3195,
0.76181,
2.5705
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_9993"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002589426483808119477608
|
10025894264838081194776087481945732352535816497067586345098366869437193601856869380117121694741314985348824046095524393534701811617502848502533407330693168
| 2025-04-16T18:24:27
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -38.848986
|
[
[
-0.021911,
-0.264368,
-0.211182
],
[
0.03101,
0.253366,
-0.233184
],
[
0.009584,
0.057499,
0.01066
],
[
-0.016463,
-0.04329,
-0.018026
],
[
-0.023426,
-0.084886,
-0.041334
],
[
0.009113,
0.079431,
-0.017078
],
[
0.002039,
0.076658,
-0.006867
],
[
-0.000701,
-0.064041,
0.088306
],
[
-0.015611,
-0.061205,
-0.079314
],
[
0.003916,
0.046077,
-0.065435
],
[
-0.024764,
0.076368,
-0.02256
],
[
-0.03022,
-0.079794,
-0.201056
],
[
0.020018,
-0.167593,
-0.039296
],
[
0.002811,
0.11091,
0.001349
],
[
-0.355427,
0.338849,
-0.031611
],
[
-0.31837,
0.34564,
0.052236
],
[
0.355427,
-0.338849,
0.031611
],
[
0.31837,
-0.34564,
-0.052236
],
[
-0.020018,
0.167593,
0.039296
],
[
-0.002811,
-0.11091,
-0.001349
],
[
0.024764,
-0.076368,
0.02256
],
[
0.03022,
0.079794,
0.201056
],
[
0.015611,
0.061205,
0.079314
],
[
-0.003916,
-0.046077,
0.065435
],
[
-0.002039,
-0.076658,
0.006867
],
[
0.000701,
0.064041,
-0.088306
],
[
0.023426,
0.084886,
0.041334
],
[
-0.009113,
-0.079431,
0.017078
],
[
-0.009584,
-0.057499,
-0.01066
],
[
0.016463,
0.04329,
0.018026
],
[
0.021911,
0.264368,
0.211182
],
[
-0.03101,
-0.253366,
0.233184
]
] |
[
[
-10.42169,
0.36039,
1.82357
],
[
0.36039,
4.62854,
-1.00349
],
[
1.82357,
-1.00349,
10.99877
]
] | true
| null | null | null | null | null | 0.492084
| 0.180709
| null |
CO_6146019363130654373485869
|
6146019363130654373485869277422103369611792901067251280007043138053178210616855944210240897177414261927025114432161707376858058423058583582218303954649234
|
12116436645376561231314210966559518208075334886731028105074712318985427243894425642993935771272716816776555228002434012287216296637155564959531122711384578
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
-0.01757
],
[
2.5645,
3.04379,
-0.01796
],
[
2.5645,
0.76095,
1.03255
],
[
0,
2.28284,
1.03903
],
[
0,
0,
2.56041
],
[
2.5645,
3.04379,
2.54507
],
[
2.5645,
0.76095,
3.75076
],
[
0,
2.28284,
3.75232
],
[
0,
0,
5.16503
],
[
2.5645,
3.04379,
5.13015
],
[
2.5645,
0.76095,
6.36422
],
[
0,
2.28284,
6.43286
],
[
0,
0,
7.82425
],
[
2.5645,
3.04379,
7.77036
],
[
2.5645,
0.76095,
8.86534
],
[
0,
2.28284,
8.95933
],
[
1.0258,
1.36971,
10.90466
],
[
3.5903,
4.4135,
10.81067
],
[
3.5903,
2.13065,
11.94575
],
[
1.0258,
3.65255,
11.99964
],
[
1.0258,
1.36971,
13.40578
],
[
3.5903,
4.4135,
13.33714
],
[
3.5903,
2.13065,
14.60497
],
[
1.0258,
3.65255,
14.63985
],
[
1.0258,
1.36971,
16.01924
],
[
3.5903,
4.4135,
16.01768
],
[
3.5903,
2.13065,
17.20959
],
[
1.0258,
3.65255,
17.22493
],
[
1.0258,
1.36971,
18.73745
],
[
3.5903,
4.4135,
18.73097
],
[
3.5903,
2.13065,
19.78757
],
[
1.0258,
3.65255,
19.78796
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_3787"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002501570987124918365463
|
10025015709871249183654631106799170127372217776988334903435141165756619277639961097711540123367478780822905244284646696056921527031650621229986967013184475
| 2025-04-16T18:30:32
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -34.346703
|
[
[
0.001202,
0,
0.006021
],
[
0.001707,
0,
0.006403
],
[
-0.002473,
0,
-0.0007
],
[
-0.002555,
0,
0.00093
],
[
0.001955,
0,
-0.000614
],
[
0.003813,
0,
-0.000945
],
[
-0.003628,
0,
0.007433
],
[
-0.004214,
0,
0.005324
],
[
0.022569,
0,
0.001556
],
[
0.008615,
0,
0.001114
],
[
-0.029809,
0,
-0.012419
],
[
-0.027038,
0,
0.001082
],
[
0.030475,
0,
0.001365
],
[
0.024126,
0,
-0.005502
],
[
-0.015503,
0,
0.002225
],
[
-0.011163,
0,
0.002411
],
[
0.002668,
0,
-0.004173
],
[
0.003607,
0,
-0.003061
],
[
-0.004021,
0,
-0.00285
],
[
-0.003751,
0,
-0.002433
],
[
0.00234,
0,
-0.002296
],
[
0.002005,
0,
-0.001458
],
[
-0.001157,
0,
-0.00053
],
[
-0.002075,
0,
-0.00038
],
[
0.001176,
0,
0.000685
],
[
0.001129,
0,
0.000809
]
] |
[
[
-1.14674,
0,
-0.08082
],
[
0,
0.80692,
0
],
[
-0.08082,
0,
-0.92288
]
] | true
| null | null | null | null | null | 0.032293
| 0.009349
| null |
CO_1169572351242174144172994
|
11695723512421741441729944314427249040350040862815788609420585778619405706101294043670338575566657465539176708986959526591152515217347666933238282545204129
|
1297362109314573766762243123617816203936754095448440287819056875296914541552084152585426501307230073305721797314957715249678501195011250701546660497814583
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
45.3385
]
] |
[
[
0,
0,
0.16101
],
[
2.28284,
1.318,
0.161
],
[
0.76095,
1.318,
2.70818
],
[
3.04379,
0,
2.70767
],
[
0,
0,
5.19499
],
[
2.28284,
1.318,
5.19471
],
[
0.76095,
1.318,
7.72882
],
[
3.04379,
0,
7.73051
],
[
0,
0,
10.26696
],
[
2.28284,
1.318,
10.26847
],
[
0.76095,
1.318,
12.84769
],
[
3.04379,
0,
12.8225
],
[
1.14142,
0,
15.44442
],
[
3.42426,
1.318,
15.44973
],
[
1.90237,
1.318,
17.99009
],
[
4.18521,
0,
17.9885
],
[
1.14142,
0,
20.52118
],
[
3.42426,
1.318,
20.51963
],
[
1.90237,
1.318,
23.04792
],
[
4.18521,
0,
23.04813
],
[
1.14142,
0,
25.57822
],
[
3.42426,
1.318,
25.57717
],
[
1.90237,
1.318,
28.06113
],
[
4.18521,
0,
28.06088
],
[
1.14142,
0,
30.60301
],
[
3.42426,
1.318,
30.60303
]
] |
[
true,
true,
true
] |
Zn26
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11666"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002688722813357620773972
|
10026887228133576207739728733632424624270120155040652444082716728172526654409769015737827228037900775288488937925387254102274194432226554062715398096178814
| 2025-04-16T16:45:25
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -82.230533
|
[
[
0.009725,
-0.000212,
0.008317
],
[
-0.00046,
-0.003329,
0.026609
],
[
0.007691,
-0.000033,
0.018024
],
[
-0.005993,
0.003341,
0.01488
],
[
-0.007423,
0.001597,
0.012506
],
[
0.008601,
0.005527,
0.012346
],
[
0.001288,
-0.004244,
0.019244
],
[
0.007732,
0.002007,
-0.018437
],
[
0.004277,
-0.000424,
-0.016978
],
[
-0.000836,
-0.012229,
0.030911
],
[
0.001429,
-0.008196,
-0.013047
],
[
-0.002677,
-0.000047,
-0.020937
],
[
-0.005911,
0.004066,
-0.0001
],
[
-0.004676,
0.028346,
-0.004575
],
[
-0.002435,
0.012666,
-0.004401
],
[
0.026263,
0.002467,
0.038061
],
[
-0.00469,
0.001377,
0.022845
],
[
0.017291,
-0.009045,
0.001367
],
[
-0.036353,
0.016104,
0.006823
],
[
0.025252,
-0.003974,
0.003487
],
[
-0.03682,
-0.005823,
0.009377
],
[
0.018678,
0.002899,
0.008506
],
[
-0.006503,
-0.002462,
0.020455
],
[
0.021,
-0.006613,
0.028667
],
[
0.005146,
-0.012447,
0.03119
],
[
-0.001261,
-0.011469,
0.003528
],
[
0.003805,
-0.004298,
-0.007869
],
[
-0.002469,
0.01015,
-0.002187
],
[
-0.004634,
0.015466,
-0.004254
],
[
0.00376,
0.01732,
0.032405
],
[
0.006688,
0.00797,
0.005049
],
[
-0.009725,
0.000212,
-0.008317
],
[
-0.008601,
-0.005527,
-0.012346
],
[
-0.001288,
0.004244,
-0.019244
],
[
0.005993,
-0.003341,
-0.01488
],
[
0.007423,
-0.001597,
-0.012506
],
[
0.00046,
0.003329,
-0.026609
],
[
-0.007691,
0.000033,
-0.018024
],
[
-0.007732,
-0.002007,
0.018437
],
[
-0.004277,
0.000424,
0.016978
],
[
0.004676,
-0.028346,
0.004575
],
[
0.002435,
-0.012666,
0.004401
],
[
0.002677,
0.000047,
0.020937
],
[
0.005911,
-0.004066,
0.0001
],
[
0.000836,
0.012229,
-0.030911
],
[
-0.001429,
0.008196,
0.013047
],
[
0.00469,
-0.001377,
-0.022845
],
[
-0.026263,
-0.002467,
-0.038061
],
[
0.006503,
0.002462,
-0.020455
],
[
-0.018678,
-0.002899,
-0.008506
],
[
0.03682,
0.005823,
-0.009377
],
[
-0.025252,
0.003974,
-0.003487
],
[
0.036353,
-0.016104,
-0.006823
],
[
-0.017291,
0.009045,
-0.001367
],
[
-0.005146,
0.012447,
-0.03119
],
[
-0.021,
0.006613,
-0.028667
],
[
-0.006688,
-0.00797,
-0.005049
],
[
-0.00376,
-0.01732,
-0.032405
],
[
0.004634,
-0.015466,
0.004254
],
[
0.002469,
-0.01015,
0.002187
],
[
-0.003805,
0.004298,
0.007869
],
[
0.001261,
0.011469,
-0.003528
]
] |
[
[
0.13959,
0.03768,
-0.03166
],
[
0.03768,
-0.11778,
-0.4797
],
[
-0.03166,
-0.4797,
-7.13133
]
] | true
| null | null | null | null | null | 0.046308
| 0.02217
| null |
CO_5841234831198598451446793
|
5841234831198598451446793472931750329111098009126476707927670869413457858445620642260157223303613743234661136925227436441171951593970566201292359854790578
|
6902915946875016963284622939580793464734815460384304179395812605875397182135912064848615031854392323636520511521712518131420172168792318265572391537147125
|
[
[
9.104691752,
0.000437201,
0
],
[
0.000504235,
10.51130149,
0
],
[
0,
0,
10.258
]
] |
[
[
4.56696,
0.00563,
-0.02791
],
[
0.01231,
2.56979,
0.14836
],
[
4.56653,
2.61636,
-0.00676
],
[
0.00687,
5.25484,
-0.05866
],
[
4.54505,
5.25765,
0.01044
],
[
-0.00516,
7.93528,
0.00583
],
[
4.52953,
7.90387,
0.02063
],
[
0.00223,
0.00896,
4.77441
],
[
4.5566,
-0.00102,
5.12514
],
[
0.00677,
2.60412,
5.02147
],
[
4.56225,
2.62877,
5.16291
],
[
-0.01236,
5.25502,
5.15792
],
[
4.54207,
5.25205,
5.11453
],
[
-0.00789,
7.89985,
5.21877
],
[
4.5421,
7.87792,
5.12314
],
[
2.21885,
1.28514,
0.14497
],
[
6.90223,
1.27984,
0.03799
],
[
2.26478,
3.91719,
0.02523
],
[
6.8433,
3.93679,
-0.0104
],
[
2.25152,
6.58819,
0.01728
],
[
6.82929,
6.58424,
0.01495
],
[
2.20854,
9.24007,
0.04105
],
[
6.87002,
9.22526,
0.02725
],
[
2.25305,
1.31056,
4.96417
],
[
6.85263,
1.30792,
5.10001
],
[
2.26854,
3.93188,
5.06578
],
[
6.83201,
3.94419,
5.12681
],
[
2.26135,
6.56898,
5.08451
],
[
6.82725,
6.56858,
5.09187
],
[
2.25199,
9.21055,
5.10444
],
[
6.84229,
9.19925,
5.19137
],
[
5.29652,
1.30876,
2.59241
],
[
0.76445,
3.88997,
2.55867
],
[
5.33445,
3.92182,
2.54387
],
[
0.75243,
6.57041,
2.62316
],
[
5.31893,
6.56804,
2.55406
],
[
0.74698,
9.25546,
2.41614
],
[
5.29746,
9.20932,
2.57126
],
[
0.75656,
1.30499,
8.04809
],
[
5.30688,
1.31541,
7.69736
],
[
0.76718,
3.9254,
7.60373
],
[
5.32188,
3.94777,
7.69936
],
[
0.77165,
6.57024,
7.66458
],
[
5.32191,
6.57364,
7.70797
],
[
0.75253,
9.22113,
7.80103
],
[
5.30173,
9.19692,
7.65959
],
[
2.96125,
0.03455,
2.52651
],
[
7.64463,
0.02924,
2.41953
],
[
2.99396,
2.60043,
2.53725
],
[
7.65544,
2.58561,
2.52345
],
[
3.03469,
5.24145,
2.54955
],
[
7.61247,
5.2375,
2.54722
],
[
3.02068,
7.88889,
2.5749
],
[
7.5992,
7.9085,
2.53927
],
[
3.01085,
0.00647,
7.72249
],
[
7.61043,
0.00383,
7.85833
],
[
3.02169,
2.62643,
7.63113
],
[
7.612,
2.61513,
7.71806
],
[
3.03674,
5.25711,
7.73063
],
[
7.60264,
5.25671,
7.73799
],
[
3.03198,
7.88149,
7.69569
],
[
7.59544,
7.8938,
7.75672
]
] |
[
true,
true,
true
] |
Zn62
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 62
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_10550"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002859667272847070930978
|
10028596672728470709309783668170976376136039106206558601325703443225047527558823888967076107975703763934309081437638297004116095547912710747561674953871275
| 2025-04-16T20:41:37
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.697334
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.27248,
0,
0
],
[
0,
0.27248,
0
],
[
0,
0,
0.17159
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1151661643277964946594044
|
11516616432779649465940441739069909969995958179165664337919472984370685632321681930350290009153627524664262852076923690270963096677198182807243321245806604
|
11516616432779649465940441739069909969995958179165664337919472984370685632321681930350290009153627524664262852076923690270963096677198182807243321245806604
|
[
[
2.62,
0,
0
],
[
1.31,
2.268986558,
0
],
[
0,
0,
5.08
]
] |
[
[
0,
0,
0
],
[
1.31,
0.75633,
2.54
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4326",
"zn_mtp_cms2023_4940"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1002982700009818607645255
|
10029827000098186076452552467293095223752663640517184084621845855181668423283057023169503947311120541042561478307653063189959607623281771122111218975619740
| 2025-04-16T15:40:09
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -81.051713
|
[
[
0.679098,
-0.329002,
0.038115
],
[
-0.455561,
0.288327,
0.092021
],
[
0.371036,
0.016593,
0.146272
],
[
0.518245,
0.097685,
0.226736
],
[
0.315981,
-0.349874,
-0.045215
],
[
0.110238,
0.352965,
0.201226
],
[
-0.989922,
0.969324,
0.094628
],
[
-0.565827,
0.171362,
-0.516018
],
[
0.260785,
-0.084665,
-0.784838
],
[
0.612608,
0.517404,
0.299558
],
[
-1.267619,
0.396718,
0.104318
],
[
-1.267654,
0.986764,
0.760242
],
[
0.180137,
-0.332657,
-0.437198
],
[
0.650526,
-0.020173,
0.22109
],
[
-0.359375,
-0.713714,
-0.276038
],
[
0.196693,
-0.20407,
0.335704
],
[
-0.229544,
0.375686,
-0.144978
],
[
-1.066239,
0.00315,
0.194144
],
[
-1.016204,
-0.07008,
0.484238
],
[
0.499389,
-0.11188,
-0.006895
],
[
0.951685,
-0.240384,
-0.07415
],
[
-0.433223,
0.765424,
-0.121671
],
[
0.346841,
-0.708004,
-0.40061
],
[
0.383727,
0.315051,
0.211109
],
[
0.313401,
-0.440664,
0.01253
],
[
1.047523,
-0.72134,
0.498408
],
[
0.428129,
0.641371,
0.41876
],
[
-0.287565,
0.258981,
-0.345571
],
[
-0.321733,
-0.3115,
0.451656
],
[
-0.184635,
-0.414098,
0.32516
],
[
-0.352512,
-0.492092,
-0.292739
],
[
-0.63371,
-0.016141,
-0.172253
],
[
-0.869936,
-0.37537,
-0.108328
],
[
0.002245,
-0.169698,
-0.585827
],
[
-0.605843,
-0.920081,
-0.419878
],
[
-0.566312,
-0.129068,
0.078277
],
[
0.018511,
1.095249,
0.140387
],
[
-0.015216,
-0.49934,
0.340702
],
[
-0.992821,
0.201827,
0.279325
],
[
0.625986,
0.222223,
-0.749803
],
[
0.904372,
0.111811,
0.622841
],
[
0.196482,
-0.378769,
-0.057747
],
[
-0.583511,
0.204451,
0.117936
],
[
0.14434,
0.347078,
-0.218323
],
[
0.036021,
-0.239086,
0.217147
],
[
-0.502995,
0.034419,
-0.022204
],
[
-0.61598,
0.139719,
0.154321
],
[
-0.045805,
-0.289295,
-0.121888
],
[
0.068289,
-0.892556,
0.084473
],
[
0.655707,
-0.815564,
-0.034956
],
[
0.775603,
1.4562,
-0.181125
],
[
0.364489,
0.215246,
-0.009998
],
[
0.301453,
-0.099441,
-0.768036
],
[
0.356071,
0.121362,
0.262584
],
[
0.242491,
-0.024166,
-0.426299
],
[
0.444076,
-0.024064,
0.09203
],
[
0.257309,
0.666012,
0.450394
],
[
-0.031161,
-0.053927,
-0.01225
],
[
-0.035618,
-0.429904,
-0.151011
],
[
-0.343598,
0.460645,
0.017591
],
[
0.431064,
0.775912,
-0.051119
],
[
0.474265,
-0.275083,
-0.001265
],
[
0.136301,
-0.611679,
0.084842
],
[
0.342161,
-0.420448,
-0.52092
]
] |
[
[
15.24511,
-1.18582,
1.29793
],
[
-1.18582,
12.38001,
1.40757
],
[
1.29793,
1.40757,
21.25021
]
] | true
| null | null | null | null | null | 1.77725
| 0.742375
| null |
CO_3533577954292852874133265
|
3533577954292852874133265103318958684920109521926457406701864582960859530937662620128684116921358890010166272706909007907490149923230536064097649159502990
|
34835888467255804178466394339236358277875155640240415025997911684589836923547999055953056788831407606949221696551562374136652170893959084714805809389728
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
8.9533,
10.45457,
0.15719
],
[
4.71547,
10.26335,
9.819
],
[
9.12191,
2.60707,
10.16645
],
[
4.44812,
2.30877,
9.96352
],
[
9.12438,
5.11774,
10.08591
],
[
4.49168,
5.18888,
10.1495
],
[
0.18302,
7.59551,
0.14481
],
[
4.52813,
7.77727,
0.39345
],
[
8.95174,
0.11269,
5.67568
],
[
4.31935,
0.00151,
4.8181
],
[
0.15521,
2.59171,
4.93194
],
[
4.84628,
2.66759,
4.39688
],
[
9.0885,
5.5381,
5.52276
],
[
4.47105,
5.13646,
5.35452
],
[
0.23939,
8.26874,
4.95212
],
[
4.70154,
7.88144,
5.19237
],
[
2.20485,
1.15532,
10.0133
],
[
6.97377,
1.26903,
10.17728
],
[
2.45157,
3.82686,
9.84942
],
[
6.62404,
3.78853,
10.22047
],
[
2.22739,
6.43701,
0.08226
],
[
6.92294,
6.29702,
0.01838
],
[
2.21698,
9.27148,
0.1532
],
[
6.70825,
8.99524,
0.32527
],
[
2.23904,
1.34975,
5.28183
],
[
6.706,
1.34378,
4.84316
],
[
2.28545,
3.74852,
4.79009
],
[
7.0268,
3.89013,
5.54663
],
[
2.36219,
6.68512,
5.328
],
[
6.98137,
6.63838,
4.64673
],
[
2.34904,
9.34378,
5.62836
],
[
7.02964,
9.21405,
5.22683
],
[
0.79998,
1.22404,
2.80148
],
[
5.24172,
1.36911,
2.35922
],
[
1.02105,
4.10678,
2.4782
],
[
5.37147,
4.09479,
2.29678
],
[
0.69159,
6.42495,
2.80834
],
[
5.32758,
6.68553,
2.46806
],
[
0.93217,
9.11816,
2.31647
],
[
5.19284,
9.18161,
2.95318
],
[
0.58577,
1.36786,
7.59958
],
[
5.28742,
1.49298,
7.29912
],
[
0.80467,
3.91826,
7.50464
],
[
5.30697,
3.97924,
7.80318
],
[
0.74438,
6.80635,
7.60792
],
[
5.37221,
6.71004,
7.64315
],
[
0.87709,
9.28913,
7.93414
],
[
5.36396,
9.37105,
7.36353
],
[
3.07428,
0.01966,
2.21611
],
[
7.42449,
0.19924,
2.46606
],
[
2.84402,
2.36603,
2.28188
],
[
7.5916,
2.6928,
2.62189
],
[
3.13881,
5.42408,
3.12567
],
[
7.62719,
5.21428,
2.29741
],
[
2.90529,
8.0405,
3.26174
],
[
7.59721,
8.05415,
2.55895
],
[
3.06282,
0.07409,
7.59676
],
[
7.51723,
0.03272,
7.87068
],
[
3.0624,
2.73715,
7.46346
],
[
7.60994,
2.619,
7.8353
],
[
2.93056,
5.26587,
7.67032
],
[
7.51888,
5.47557,
7.69204
],
[
3.16,
8.09552,
8.09163
],
[
7.52615,
8.10407,
8.37172
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1764"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003065820555676759367302
|
100306582055567675936730227670928650259962700834369761157388251660272165672142569716707758275620938872853349269570272553335879348207428356333768885669055
| 2025-04-16T18:33:21
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -39.289454
|
[
[
-0.008887,
-0.254244,
-0.122665
],
[
0.005707,
0.255756,
-0.098404
],
[
0.003521,
0.057144,
0.083633
],
[
-0.004182,
-0.044944,
-0.012255
],
[
-0.001775,
-0.094136,
-0.029121
],
[
-0.000346,
0.079367,
0.0002
],
[
-0.005181,
0.082196,
-0.150187
],
[
-0.006752,
-0.068089,
0.048159
],
[
-0.007789,
-0.086325,
-0.035898
],
[
-0.003393,
0.033242,
0.041412
],
[
-0.013962,
0.047072,
0.006483
],
[
-0.019191,
-0.073046,
-0.050777
],
[
-0.026851,
-0.245097,
-0.037963
],
[
-0.063959,
0.142148,
0.063496
],
[
0.09372,
-0.437612,
-0.19329
],
[
0.078515,
0.523106,
-0.049273
],
[
-0.09372,
0.437612,
0.19329
],
[
-0.078515,
-0.523106,
0.049273
],
[
0.026851,
0.245097,
0.037963
],
[
0.063959,
-0.142148,
-0.063496
],
[
0.013962,
-0.047072,
-0.006483
],
[
0.019191,
0.073046,
0.050777
],
[
0.007789,
0.086325,
0.035898
],
[
0.003393,
-0.033242,
-0.041412
],
[
0.005181,
-0.082196,
0.150187
],
[
0.006752,
0.068089,
-0.048159
],
[
0.001775,
0.094136,
0.029121
],
[
0.000346,
-0.079367,
-0.0002
],
[
-0.003521,
-0.057144,
-0.083633
],
[
0.004182,
0.044944,
0.012255
],
[
0.008887,
0.254244,
0.122665
],
[
-0.005707,
-0.255756,
0.098404
]
] |
[
[
-9.35292,
0.39262,
0.63862
],
[
0.39262,
2.25671,
0.92484
],
[
0.63862,
0.92484,
4.65509
]
] | true
| null | null | null | null | null | 0.531255
| 0.178851
| null |
CO_1286996333851437034326793
|
12869963338514370343267930215210941540899499902177798436649172009201890060815798779242684701971524773194797463602853326758104002296120408355920120707178304
|
4845850622504821755206748349277974038090521372713109773908013378221399850879005685742274961760345683021840694071799482960291544516996023753913117934117443
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
-0.01659
],
[
2.5645,
3.04379,
-0.07252
],
[
2.5645,
0.76095,
0.9981
],
[
0,
2.28284,
1.08618
],
[
0,
0,
2.6005
],
[
2.5645,
3.04379,
2.51724
],
[
2.5645,
0.76095,
3.77043
],
[
0,
2.28284,
3.83411
],
[
0,
0,
5.23249
],
[
2.5645,
3.04379,
5.09712
],
[
2.5645,
0.76095,
6.37163
],
[
0,
2.28284,
6.54743
],
[
0,
0,
7.90582
],
[
2.5645,
3.04379,
7.74056
],
[
2.5645,
0.76095,
8.8733
],
[
0,
2.28284,
9.1731
],
[
2.0516,
1.82627,
10.8967
],
[
4.6161,
0.30438,
10.5969
],
[
4.6161,
2.58722,
11.86418
],
[
2.0516,
4.10912,
12.02944
],
[
2.0516,
1.82627,
13.39837
],
[
4.6161,
0.30438,
13.22257
],
[
4.6161,
2.58722,
14.53751
],
[
2.0516,
4.10912,
14.67288
],
[
2.0516,
1.82627,
15.99957
],
[
4.6161,
0.30438,
15.93589
],
[
4.6161,
2.58722,
17.1695
],
[
2.0516,
4.10912,
17.25276
],
[
2.0516,
1.82627,
18.7719
],
[
4.6161,
0.30438,
18.68382
],
[
4.6161,
2.58722,
19.78659
],
[
2.0516,
4.10912,
19.84252
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_12855"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003193441435459751784777
|
10031934414354597517847773446949160222807797028079738160372426754537092959270069500124238860541417681765343023875899420006170807510151104677578569602771732
| 2025-04-16T17:30:41
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -38.76426
|
[
[
0,
-0.270206,
-0.004795
],
[
0,
0.271954,
-0.00109
],
[
0,
0.03652,
0.004248
],
[
0,
-0.047995,
-0.008725
],
[
0,
-0.09419,
0.003395
],
[
0,
0.09921,
0.002366
],
[
0,
0.062447,
-0.00412
],
[
0,
-0.071703,
-0.004322
],
[
0,
-0.050655,
-0.008717
],
[
0,
0.066927,
-0.010273
],
[
0,
0.091519,
0.000578
],
[
0,
-0.104029,
0.003638
],
[
0,
-0.132762,
-0.015263
],
[
0,
0.100583,
-0.017791
],
[
0,
0.117085,
-0.004022
],
[
0,
0.067986,
0.01009
],
[
0,
-0.117085,
0.004022
],
[
0,
-0.067986,
-0.01009
],
[
0,
0.132762,
0.015263
],
[
0,
-0.100583,
0.017791
],
[
0,
-0.091519,
-0.000578
],
[
0,
0.104029,
-0.003638
],
[
0,
0.050655,
0.008717
],
[
0,
-0.066927,
0.010273
],
[
0,
-0.062447,
0.00412
],
[
0,
0.071703,
0.004322
],
[
0,
0.09419,
-0.003395
],
[
0,
-0.09921,
-0.002366
],
[
0,
-0.03652,
-0.004248
],
[
0,
0.047995,
0.008725
],
[
0,
0.270206,
0.004795
],
[
0,
-0.271954,
0.00109
]
] |
[
[
-11.48317,
0,
0
],
[
0,
1.44425,
-0.03175
],
[
0,
-0.03175,
-0.15634
]
] | true
| null | null | null | null | null | 0.271956
| 0.105753
| null |
CO_1001917378711905245546252
|
10019173787119052455462528735972840485658849196883712095943581322872305700910501294066495440535351944055465444298333122609648150388832398598643412996597069
|
3796334832527713842122981665442419910192930789224960186306287045298928143675420038164994103536990737869999869927135715901578049398299455652635660683711371
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
0.03998
],
[
2.5645,
3.04379,
0.0538
],
[
2.5645,
0.76095,
1.15547
],
[
0,
2.28284,
1.13343
],
[
0,
0,
2.63611
],
[
2.5645,
3.04379,
2.66995
],
[
2.5645,
0.76095,
3.92011
],
[
0,
2.28284,
3.86884
],
[
0,
0,
5.24574
],
[
2.5645,
3.04379,
5.30817
],
[
2.5645,
0.76095,
6.61926
],
[
0,
2.28284,
6.53136
],
[
0,
0,
7.91087
],
[
2.5645,
3.04379,
8.01613
],
[
2.5645,
0.76095,
9.24781
],
[
0,
2.28284,
9.12701
],
[
0,
1.82627,
11.52219
],
[
2.5645,
0.30438,
11.64299
],
[
2.5645,
2.58722,
12.85913
],
[
0,
4.10912,
12.75387
],
[
0,
1.82627,
14.15074
],
[
2.5645,
0.30438,
14.23864
],
[
2.5645,
2.58722,
15.52426
],
[
0,
4.10912,
15.46183
],
[
0,
1.82627,
16.84989
],
[
2.5645,
0.30438,
16.90116
],
[
2.5645,
2.58722,
18.13389
],
[
0,
4.10912,
18.10005
],
[
0,
1.82627,
19.61453
],
[
2.5645,
0.30438,
19.63657
],
[
2.5645,
2.58722,
20.73002
],
[
0,
4.10912,
20.7162
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_3399"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003131761643547204771419
|
10031317616435472047714196868149398613786734361511746597709591089705084269373862083448510638664615465577147204332599248969085491040782020665974511189969542
| 2025-04-16T20:21:55
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.468792
|
[
[
0,
0.009675,
-0.052991
],
[
0,
-0.007711,
0.009525
],
[
0,
0.008773,
0.016353
],
[
0,
-0.00688,
-0.034372
],
[
0,
0.008836,
-0.014918
],
[
0,
-0.00518,
0.015298
],
[
0,
0.006644,
0.046318
],
[
0,
-0.001223,
-0.015378
],
[
0,
0.000008,
0.006437
],
[
0,
-0.001167,
-0.017214
],
[
0,
0.015016,
-0.016333
],
[
0,
0.011018,
0.011706
],
[
0,
0.027115,
-0.014952
],
[
0,
0.024787,
-0.024448
],
[
0,
0.035808,
-0.006636
],
[
0,
0.365453,
0.008855
],
[
0,
-0.365453,
-0.008855
],
[
0,
-0.035808,
0.006636
],
[
0,
-0.024787,
0.024448
],
[
0,
-0.027115,
0.014952
],
[
0,
-0.011018,
-0.011706
],
[
0,
-0.015016,
0.016333
],
[
0,
0.001167,
0.017214
],
[
0,
-0.000008,
-0.006437
],
[
0,
0.001223,
0.015378
],
[
0,
-0.006644,
-0.046318
],
[
0,
0.00518,
-0.015298
],
[
0,
-0.008836,
0.014918
],
[
0,
0.00688,
0.034372
],
[
0,
-0.008773,
-0.016353
],
[
0,
0.007711,
-0.009525
],
[
0,
-0.009675,
0.052991
]
] |
[
[
-1.71255,
0,
0
],
[
0,
-6.02062,
-1.8947
],
[
0,
-1.8947,
1.17393
]
] | true
| null | null | null | null | null | 0.36556
| 0.046572
| null |
CO_9151435441435722809055624
|
915143544143572280905562468507024667549860534360951534464842606885610468764225468927694083868328886956717651933657278566395149473378738652442880934613405
|
196345230273832700935692573385628723898254356128443402548841361400753065265371144991041780289304318641940601318456021065904600994363641723963361383793360
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.15097
],
[
1.318,
2.5645,
0.33837
],
[
1.318,
0,
2.47283
],
[
0,
2.5645,
2.79926
],
[
0,
0,
4.7257
],
[
1.318,
2.5645,
5.14052
],
[
1.318,
0,
6.97311
],
[
0,
2.5645,
7.47223
],
[
0,
0,
9.2531
],
[
1.318,
2.5645,
9.76745
],
[
1.318,
0,
11.55715
],
[
0,
2.5645,
12.0346
],
[
0,
0,
13.88689
],
[
1.318,
2.5645,
14.28607
],
[
1.318,
0,
16.25852
],
[
0,
2.5645,
16.50758
],
[
0,
1.0258,
18.49601
],
[
1.318,
3.5903,
18.74507
],
[
1.318,
1.0258,
20.71752
],
[
0,
3.5903,
21.1167
],
[
0,
1.0258,
22.96899
],
[
1.318,
3.5903,
23.44644
],
[
1.318,
1.0258,
25.23615
],
[
0,
3.5903,
25.75049
],
[
0,
1.0258,
27.53136
],
[
1.318,
3.5903,
28.03048
],
[
1.318,
1.0258,
29.86307
],
[
0,
3.5903,
30.2779
],
[
0,
1.0258,
32.20433
],
[
1.318,
3.5903,
32.53076
],
[
1.318,
1.0258,
34.66522
],
[
0,
3.5903,
34.85262
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_906"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003150022211906345835666
|
10031500222119063458356661045949922956040520790122156344664865205506705797403939714094078282965688392426599916809195978381549080464702667215900616015568221
| 2025-04-16T18:10:37
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699934
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.07013,
0,
0
],
[
0,
-0.07013,
0
],
[
0,
0,
0.01064
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5364848276240095087042867
|
5364848276240095087042867437110624792919472721153002051377740052080561587698594361006669579100997202938730040637317025892642709746763761427549157274729467
|
5364848276240095087042867437110624792919472721153002051377740052080561587698594361006669579100997202938730040637317025892642709746763761427549157274729467
|
[
[
2.637,
0,
0
],
[
1.3185,
2.28370899,
0
],
[
0,
0,
5.109
]
] |
[
[
0,
0,
0
],
[
1.3185,
0.76124,
2.5545
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4395"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003281194589225814591989
|
10032811945892258145919899090257489413642221965187525358674482777803147781367866822400100925846929605378996719297583884394669919550888313350017778169280293
| 2025-04-16T15:18:43
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.594688
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.06863,
0,
0
],
[
0,
-1.06863,
0
],
[
0,
0,
-0.50875
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4053886178917905346134354
|
4053886178917905346134354751589873781145969203424843615069570369155358784717922537380089331729227125516472549606729319276291263471878008914819157013191154
|
4053886178917905346134354751589873781145969203424843615069570369155358784717922537380089331729227125516472549606729319276291263471878008914819157013191154
|
[
[
2.98,
0,
0
],
[
1.49,
2.580755703,
0
],
[
0,
0,
4.26
]
] |
[
[
0,
0,
0
],
[
1.49,
0.86025,
2.13
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_10890"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4915880590037652960287009
|
4915880590037652960287009213534113600551126480093826231408326566957969582360820873181635267378163665259064204200042770696375323145615932313590917482651880
| 2025-04-16T18:27:12
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.279806
|
[
[
0.000025,
0.004643,
-0.021174
],
[
-0.000072,
-0.005621,
-0.012929
],
[
0.000064,
0.005583,
0.008042
],
[
0.000228,
-0.006766,
0.009331
],
[
-0.000052,
0.005802,
-0.00357
],
[
0.000093,
-0.004635,
-0.016112
],
[
-0.000145,
0.004428,
0.008273
],
[
-0.000272,
-0.002595,
0.00648
],
[
0.000051,
0.00301,
-0.006352
],
[
-0.000815,
0.003595,
-0.035857
],
[
-0.002302,
0.004148,
-0.017956
],
[
-0.00201,
-0.00461,
0.023005
],
[
-0.010227,
0.022034,
0.004538
],
[
-0.004942,
0.001328,
-0.000043
],
[
-0.068138,
0.056855,
-0.031143
],
[
-0.127627,
0.185865,
-0.010959
],
[
0.127627,
-0.185865,
0.010959
],
[
0.068138,
-0.056855,
0.031143
],
[
0.004942,
-0.001328,
0.000043
],
[
0.010227,
-0.022034,
-0.004538
],
[
0.00201,
0.00461,
-0.023005
],
[
0.002302,
-0.004148,
0.017956
],
[
0.000815,
-0.003595,
0.035857
],
[
-0.000051,
-0.00301,
0.006352
],
[
0.000272,
0.002595,
-0.00648
],
[
0.000145,
-0.004428,
-0.008273
],
[
-0.000093,
0.004635,
0.016112
],
[
0.000052,
-0.005802,
0.00357
],
[
-0.000228,
0.006766,
-0.009331
],
[
-0.000064,
-0.005583,
-0.008042
],
[
0.000072,
0.005621,
0.012929
],
[
-0.000025,
-0.004643,
0.021174
]
] |
[
[
-2.51217,
-0.13099,
0.64737
],
[
-0.13099,
-6.22978,
-0.82137
],
[
0.64737,
-0.82137,
0.87343
]
] | true
| null | null | null | null | null | 0.225731
| 0.03324
| null |
CO_8189360725850893796747265
|
8189360725850893796747265429662561187890654512227338473712279923413071090072286361587114098897496902867637785293819865762299943701516001881080607746451576
|
5074735592591072371789769249635467997044224509015583987640792203264705017015328752436815807139627565395917854105791293409760367934161634170442722725020988
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.06002
],
[
1.318,
2.5645,
0.19509
],
[
1.318,
0,
2.4127
],
[
0,
2.5645,
2.61729
],
[
0,
0,
4.68769
],
[
1.318,
2.5645,
4.95138
],
[
1.318,
0,
6.96228
],
[
0,
2.5645,
7.26465
],
[
0,
0,
9.25268
],
[
1.318,
2.5645,
9.55882
],
[
1.318,
0,
11.56367
],
[
0,
2.5645,
11.82851
],
[
0,
0,
13.8973
],
[
1.318,
2.5645,
14.09999
],
[
1.318,
0,
16.27875
],
[
0,
2.5645,
16.36913
],
[
0.5272,
1.5387,
18.63446
],
[
1.8452,
4.1032,
18.72484
],
[
1.8452,
1.5387,
20.9036
],
[
0.5272,
4.1032,
21.1063
],
[
0.5272,
1.5387,
23.17509
],
[
1.8452,
4.1032,
23.43992
],
[
1.8452,
1.5387,
25.44477
],
[
0.5272,
4.1032,
25.75091
],
[
0.5272,
1.5387,
27.73894
],
[
1.8452,
4.1032,
28.04131
],
[
1.8452,
1.5387,
30.05221
],
[
0.5272,
4.1032,
30.3159
],
[
0.5272,
1.5387,
32.3863
],
[
1.8452,
4.1032,
32.59089
],
[
1.8452,
1.5387,
34.8085
],
[
0.5272,
4.1032,
34.94357
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_13264"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4914725915071158926360951
|
4914725915071158926360951940083034872787666628595362271069097274415742524078341928059947328176813032529249088545513236651262411830496508636675868822446584
| 2025-04-16T16:57:14
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.557702
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.78939,
0,
0
],
[
0,
-1.78939,
0
],
[
0,
0,
-0.92585
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1312284676812688001817801
|
13122846768126880018178010010675508028127675123008730916091936960983400239983217407460349106446121585071862139041317222886739486185397634695029224002441275
|
13122846768126880018178010010675508028127675123008730916091936960983400239983217407460349106446121585071862139041317222886739486185397634695029224002441275
|
[
[
2.82,
0,
0
],
[
1.41,
2.442191639,
0
],
[
0,
0,
5.04
]
] |
[
[
0,
0,
0
],
[
1.41,
0.81406,
2.52
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_6521"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4916467871569440052613138
|
4916467871569440052613138972567665080717297878230991903099330017388266622946627861608263787903186739278988786862962566620792388875802031937155082008738700
| 2025-04-16T15:43:48
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -42.367531
|
[
[
0.001363,
-0.000013,
-0.000064
],
[
0.001363,
-0.000013,
-0.000064
],
[
-0.002174,
-0.000104,
0.027612
],
[
-0.002174,
-0.000104,
0.027612
],
[
0.0013,
-0.000295,
0.000453
],
[
0.0013,
-0.000295,
0.000453
],
[
-0.001182,
-0.000513,
0.014811
],
[
-0.001182,
-0.000513,
0.014811
],
[
0.000982,
0.000435,
-0.034416
],
[
0.000982,
0.000435,
-0.034416
],
[
0.001347,
0.002728,
0.001825
],
[
0.001347,
0.002728,
0.001825
],
[
0.009955,
0.011096,
-0.005912
],
[
0.009955,
0.011096,
-0.005912
],
[
0.049319,
0.101613,
-0.000601
],
[
0.049319,
0.101613,
-0.000601
],
[
-0.049319,
-0.101613,
0.000601
],
[
-0.049319,
-0.101613,
0.000601
],
[
-0.009955,
-0.011096,
0.005912
],
[
-0.009955,
-0.011096,
0.005912
],
[
-0.001347,
-0.002728,
-0.001825
],
[
-0.001347,
-0.002728,
-0.001825
],
[
-0.000982,
-0.000435,
0.034416
],
[
-0.000982,
-0.000435,
0.034416
],
[
0.001182,
0.000513,
-0.014811
],
[
0.001182,
0.000513,
-0.014811
],
[
-0.0013,
0.000295,
-0.000453
],
[
-0.0013,
0.000295,
-0.000453
],
[
0.002174,
0.000104,
-0.027612
],
[
0.002174,
0.000104,
-0.027612
],
[
-0.001363,
0.000013,
0.000064
],
[
-0.001363,
0.000013,
0.000064
]
] |
[
[
-2.83937,
-0.10107,
-0.45939
],
[
-0.10107,
1.56385,
-0.78949
],
[
-0.45939,
-0.78949,
-1.92196
]
] | true
| null | null | null | null | null | 0.112951
| 0.026538
| null |
CO_5126282787600991885373817
|
5126282787600991885373817011639405559654529724453335214725303108174188470949576468270811877981662029218143579780797175081100767379961061369071923114769890
|
909389242928167999037536861661135423568775922065413570297786775471373294664068304778394101148194877663701249575625116486767279659637706114248006175047895
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
53.032
]
] |
[
[
0,
0,
0.06583
],
[
2.28284,
1.318,
0.06583
],
[
0.76095,
1.318,
2.60037
],
[
3.04379,
0,
2.60037
],
[
0,
0,
5.10268
],
[
2.28284,
1.318,
5.10268
],
[
0.76095,
1.318,
7.67136
],
[
3.04379,
0,
7.67136
],
[
0,
0,
10.27102
],
[
2.28284,
1.318,
10.27102
],
[
0.76095,
1.318,
12.80916
],
[
3.04379,
0,
12.80916
],
[
0,
0,
15.32065
],
[
2.28284,
1.318,
15.32065
],
[
0.76095,
1.318,
17.85568
],
[
3.04379,
0,
17.85568
],
[
0.45657,
0.5272,
20.61182
],
[
2.73941,
1.8452,
20.61182
],
[
1.21752,
1.8452,
23.14685
],
[
3.50036,
0.5272,
23.14685
],
[
0.45657,
0.5272,
25.65834
],
[
2.73941,
1.8452,
25.65834
],
[
1.21752,
1.8452,
28.19648
],
[
3.50036,
0.5272,
28.19648
],
[
0.45657,
0.5272,
30.79614
],
[
2.73941,
1.8452,
30.79614
],
[
1.21752,
1.8452,
33.36482
],
[
3.50036,
0.5272,
33.36482
],
[
0.45657,
0.5272,
35.86713
],
[
2.73941,
1.8452,
35.86713
],
[
1.21752,
1.8452,
38.40167
],
[
3.50036,
0.5272,
38.40167
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1978"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4916882386953859332965999
|
4916882386953859332965999458854847054540427060391715723514994304665494164222259082138268420769607531448900777668873479345360439065988657885542111044200419
| 2025-04-16T17:19:41
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -38.19762
|
[
[
0.002743,
-0.249386,
-0.280844
],
[
0.002743,
0.249386,
-0.280844
],
[
-0.005845,
0.050551,
-0.111151
],
[
-0.005845,
-0.050551,
-0.111151
],
[
0.011243,
-0.091346,
-0.185222
],
[
0.011243,
0.091346,
-0.185222
],
[
-0.011,
0.060651,
0.176503
],
[
-0.011,
-0.060651,
0.176503
],
[
0.008116,
-0.051061,
-0.127285
],
[
0.008116,
0.051061,
-0.127285
],
[
0.037842,
0.061929,
0.000156
],
[
0.037842,
-0.061929,
0.000156
],
[
-0.032856,
-0.090593,
-0.107124
],
[
-0.032856,
0.090593,
-0.107124
],
[
0.252715,
0.416651,
-0.16372
],
[
0.252715,
-0.416651,
-0.16372
],
[
-0.252715,
-0.416651,
0.16372
],
[
-0.252715,
0.416651,
0.16372
],
[
0.032856,
0.090593,
0.107124
],
[
0.032856,
-0.090593,
0.107124
],
[
-0.037842,
-0.061929,
-0.000156
],
[
-0.037842,
0.061929,
-0.000156
],
[
-0.008116,
0.051061,
0.127285
],
[
-0.008116,
-0.051061,
0.127285
],
[
0.011,
-0.060651,
-0.176503
],
[
0.011,
0.060651,
-0.176503
],
[
-0.011243,
0.091346,
0.185222
],
[
-0.011243,
-0.091346,
0.185222
],
[
0.005845,
-0.050551,
0.111151
],
[
0.005845,
0.050551,
0.111151
],
[
-0.002743,
0.249386,
0.280844
],
[
-0.002743,
-0.249386,
0.280844
]
] |
[
[
-9.68612,
0,
-1.4777
],
[
0,
7.35153,
0
],
[
-1.4777,
0,
19.46502
]
] | true
| null | null | null | null | null | 0.514069
| 0.219969
| null |
CO_1219615933029532126749511
|
12196159330295321267495117596806166536728583220512142951409465963778603898699313734797759069191969786429375911448453235512646425022274228850733845099679396
|
12544112730714865644812232091641103510066323433178076810942672027114021047792690971379858736810034330340671019594833815950800773584093804408507553752029069
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
0.01269
],
[
2.5645,
3.04379,
0.01269
],
[
2.5645,
0.76095,
1.04531
],
[
0,
2.28284,
1.04531
],
[
0,
0,
2.57351
],
[
2.5645,
3.04379,
2.57351
],
[
2.5645,
0.76095,
3.69181
],
[
0,
2.28284,
3.69181
],
[
0,
0,
5.13655
],
[
2.5645,
3.04379,
5.13655
],
[
2.5645,
0.76095,
6.31012
],
[
0,
2.28284,
6.31012
],
[
0,
0,
7.78186
],
[
2.5645,
3.04379,
7.78186
],
[
2.5645,
0.76095,
8.81752
],
[
0,
2.28284,
8.81752
],
[
2.0516,
0,
10.95248
],
[
4.6161,
3.04379,
10.95248
],
[
4.6161,
0.76095,
11.98814
],
[
2.0516,
2.28284,
11.98814
],
[
2.0516,
0,
13.45988
],
[
4.6161,
3.04379,
13.45988
],
[
4.6161,
0.76095,
14.63345
],
[
2.0516,
2.28284,
14.63345
],
[
2.0516,
0,
16.07819
],
[
4.6161,
3.04379,
16.07819
],
[
4.6161,
0.76095,
17.19649
],
[
2.0516,
2.28284,
17.19649
],
[
2.0516,
0,
18.72469
],
[
4.6161,
3.04379,
18.72469
],
[
4.6161,
0.76095,
19.75731
],
[
2.0516,
2.28284,
19.75731
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1595"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4916623095014783735710045
|
4916623095014783735710045571373351781857370468525198469759702278199744639637984489185204139917059785234795923776701566081589919296633382392320630918549057
| 2025-04-16T19:03:57
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.676811
|
[
[
-0.012846,
-0.008847,
0.001448
],
[
0.012846,
0.008847,
-0.001448
]
] |
[
[
0.09586,
-0.64281,
-0.2352
],
[
-0.64281,
0.07917,
0.0335
],
[
-0.2352,
0.0335,
-0.17288
]
] | true
| null | null | null | null | null | 0.015665
| 0.015665
| null |
CO_1332170411250172532188184
|
13321704112501725321881845088167311524536322534597858876350848676807236285356184138605354411981442941331089513678995219015580454791367329414029693236185102
|
13321704112501725321881845088167311524536322534597858876350848676807236285356184138605354411981442941331089513678995219015580454791367329414029693236185102
|
[
[
2.636,
0.05272,
0.05272
],
[
1.363656859,
2.309202964,
0.02636
],
[
0.10258,
0,
5.129
]
] |
[
[
0,
0,
0
],
[
1.38451,
0.78731,
2.59086
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4120"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4916692982106372331098294
|
4916692982106372331098294306152817653173332060996623882472359365254522728833350326575649701680614629195867561282411384904527361150427483337880686269057284
| 2025-04-16T16:07:34
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699931
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.05075,
0,
0
],
[
0,
-0.05075,
0
],
[
0,
0,
0.02177
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2666576067732569182832677
|
2666576067732569182832677628429943008370646624137927505788703351464289673084549485843889210326336210184370491023006626090574876093866481893210273424330671
|
2666576067732569182832677628429943008370646624137927505788703351464289673084549485843889210326336210184370491023006626090574876093866481893210273424330671
|
[
[
2.636,
0,
0
],
[
1.318,
2.282842964,
0
],
[
0,
0,
5.107
]
] |
[
[
0,
0,
0
],
[
1.318,
0.76095,
2.5535
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_466"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4919855924038784928957458
|
4919855924038784928957458983318304766113625484856170332590887172320052060547868931201364873901725236010056028316096010541777439227884849365157411406087403
| 2025-04-16T17:08:55
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.695968
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.44717,
0,
0
],
[
0,
-0.44717,
0
],
[
0,
0,
-0.10561
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4049575354133914056244522
|
4049575354133914056244522018258359388424534266252100738585558998220985536528548969286817975559207282017936708543411201341412565298255302087067616940997215
|
4049575354133914056244522018258359388424534266252100738585558998220985536528548969286817975559207282017936708543411201341412565298255302087067616940997215
|
[
[
2.66,
0,
0
],
[
1.33,
2.303627574,
0
],
[
0,
0,
5.12
]
] |
[
[
0,
0,
0
],
[
1.33,
0.76788,
2.56
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_790",
"zn_mtp_cms2023_6761"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4920462728985449913834710
|
4920462728985449913834710133564058138201490032489491369530409895806615871933002611115289953638662080895465841324089769472687772824231152682725271701500299
| 2025-04-16T18:04:50
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.390539
|
[
[
0.00082,
0.000573,
0.001223
],
[
-0.000449,
0.000549,
-0.001762
],
[
-0.000106,
0.004623,
0.010661
],
[
0.000705,
-0.001077,
-0.02818
],
[
-0.001098,
0.004385,
-0.013074
],
[
0.001062,
-0.003627,
0.024049
],
[
0.001666,
0.005053,
-0.046351
],
[
0.000188,
-0.003108,
-0.028597
],
[
0.003212,
-0.003728,
0.019752
],
[
0.003165,
-0.004247,
0.026928
],
[
0.00172,
0.00745,
-0.042922
],
[
0.013778,
0.004209,
0.00465
],
[
0.005193,
0.004165,
-0.010131
],
[
0.025061,
0.00992,
-0.001405
],
[
0.148593,
-0.08007,
-0.000354
],
[
0.161448,
0.016892,
0.021317
],
[
-0.161448,
-0.016892,
-0.021317
],
[
-0.148593,
0.08007,
0.000354
],
[
-0.025061,
-0.00992,
0.001405
],
[
-0.005193,
-0.004165,
0.010131
],
[
-0.013778,
-0.004209,
-0.00465
],
[
-0.00172,
-0.00745,
0.042922
],
[
-0.003165,
0.004247,
-0.026928
],
[
-0.003212,
0.003728,
-0.019752
],
[
-0.000188,
0.003108,
0.028597
],
[
-0.001666,
-0.005053,
0.046351
],
[
-0.001062,
0.003627,
-0.024049
],
[
0.001098,
-0.004385,
0.013074
],
[
-0.000705,
0.001077,
0.02818
],
[
0.000106,
-0.004623,
-0.010661
],
[
0.000449,
-0.000549,
0.001762
],
[
-0.00082,
-0.000573,
-0.001223
]
] |
[
[
-1.57329,
0.26767,
-1.25846
],
[
0.26767,
-7.65297,
-0.1392
],
[
-1.25846,
-0.1392,
0.96426
]
] | true
| null | null | null | null | null | 0.168793
| 0.039692
| null |
CO_4227272611562974891147043
|
4227272611562974891147043070584173400956703407757426496071452395511753381976155502400932592171329460669026597395801848582445831694350589123940908774288274
|
989359882081978232352446248510702432499721647170189055687657100548615093944379390182726668359664171601139932685321967208919546970062831475942358118510147
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.04495
],
[
1.318,
2.5645,
0.2929
],
[
1.318,
0,
2.38781
],
[
0,
2.5645,
2.76117
],
[
0,
0,
4.64705
],
[
1.318,
2.5645,
5.11251
],
[
1.318,
0,
6.89574
],
[
0,
2.5645,
7.45767
],
[
0,
0,
9.14066
],
[
1.318,
2.5645,
9.7603
],
[
1.318,
0,
11.40364
],
[
0,
2.5645,
12.05887
],
[
0,
0,
13.66062
],
[
1.318,
2.5645,
14.34757
],
[
1.318,
0,
15.93002
],
[
0,
2.5645,
16.6328
],
[
0.7908,
0.5129,
18.37079
],
[
2.1088,
3.0774,
19.07357
],
[
2.1088,
0.5129,
20.65602
],
[
0.7908,
3.0774,
21.34297
],
[
0.7908,
0.5129,
22.94472
],
[
2.1088,
3.0774,
23.59995
],
[
2.1088,
0.5129,
25.24329
],
[
0.7908,
3.0774,
25.86293
],
[
0.7908,
0.5129,
27.54592
],
[
2.1088,
3.0774,
28.10785
],
[
2.1088,
0.5129,
29.89108
],
[
0.7908,
3.0774,
30.35654
],
[
0.7908,
0.5129,
32.24242
],
[
2.1088,
3.0774,
32.61578
],
[
2.1088,
0.5129,
34.71069
],
[
0.7908,
3.0774,
34.95864
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_13199"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4920387192958552460992180
|
4920387192958552460992180241180139869865310447745095488090731029353023423267815295143358644247495241254037808936324582984033165648284200525487952816560099
| 2025-04-16T17:47:40
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -75.214606
|
[
[
0.849885,
0.532181,
0.356546
],
[
-0.125652,
-0.496586,
-0.041422
],
[
-0.128715,
-0.207397,
-0.36436
],
[
0.402394,
-0.508867,
-0.786361
],
[
0.119134,
-0.28996,
0.259648
],
[
-1.40195,
-1.132612,
-0.70465
],
[
-0.267888,
-0.547345,
-1.013196
],
[
0.254345,
0.886138,
-0.006823
],
[
-1.426756,
-0.415522,
-0.091693
],
[
0.592135,
0.604059,
-0.294121
],
[
0.424577,
0.968969,
-0.518528
],
[
-0.49006,
-0.10643,
0.308666
],
[
0.449812,
-0.832253,
0.341802
],
[
1.068844,
-1.241205,
1.027801
],
[
-0.686691,
-0.072972,
-0.34951
],
[
-0.294891,
-1.407563,
-0.763237
],
[
0.007344,
1.315092,
0.293206
],
[
-0.531407,
0.272806,
-0.347986
],
[
0.528586,
-1.2914,
0.193229
],
[
0.511457,
0.032552,
1.123161
],
[
-0.803384,
0.591842,
0.440136
],
[
1.711208,
0.603589,
0.065993
],
[
0.397051,
-0.877407,
-0.242342
],
[
-0.525445,
0.381857,
-0.114566
],
[
1.12551,
1.719313,
0.157993
],
[
-0.753884,
-0.044875,
0.159153
],
[
0.092615,
0.237185,
0.121984
],
[
0.360873,
0.20091,
0.386018
],
[
-0.592021,
0.08864,
0.739658
],
[
0.433179,
-0.979963,
0.295841
],
[
1.138438,
-0.896992,
0.759689
],
[
0.498026,
1.041062,
0.17121
],
[
0.90589,
0.619641,
0.170948
],
[
0.194615,
-0.502936,
-0.483824
],
[
0.46769,
0.618604,
0.122715
],
[
0.170957,
-0.341464,
-0.486882
],
[
-0.19913,
0.015776,
-0.454108
],
[
0.176406,
-1.007689,
-0.274305
],
[
1.082613,
-0.553635,
1.267083
],
[
-0.140931,
0.974506,
0.028549
],
[
0.214163,
-0.671268,
-0.24587
],
[
0.134397,
-0.640958,
-0.346383
],
[
0.117276,
-0.45408,
0.145557
],
[
-0.684976,
0.132319,
-0.868794
],
[
-0.384038,
0.889592,
-0.025558
],
[
-0.796892,
-2.066602,
-0.198664
],
[
0.339297,
-0.012444,
0.169367
],
[
-0.689081,
1.610735,
0.193544
],
[
0.836152,
-1.259241,
-0.263108
],
[
-1.910662,
-0.702921,
0.417509
],
[
-0.480564,
0.647836,
0.432184
],
[
-0.674046,
0.702694,
-0.140459
],
[
-0.429098,
0.035617,
0.022672
],
[
-0.333144,
0.003996,
-0.340625
],
[
-0.504135,
2.064494,
-0.738349
],
[
0.765847,
0.181037,
0.042164
],
[
-1.032975,
2.043032,
0.843557
],
[
0.640497,
0.19357,
-0.981935
],
[
-0.548948,
0.129088,
-0.013754
],
[
-0.678602,
0.572407,
0.827361
],
[
0.012307,
-0.144681,
0.176609
],
[
1.156138,
-0.256013,
-0.559869
],
[
-0.213953,
-0.725254,
0.019685
],
[
-0.444044,
-0.225456,
-0.01872
]
] |
[
[
33.48903,
3.64642,
5.76735
],
[
3.64642,
39.42432,
4.5392
],
[
5.76735,
4.5392,
38.05354
]
] | true
| null | null | null | null | null | 2.439796
| 1.068475
| null |
CO_1339747796717452540516374
|
13397477967174525405163747025781608295765798388568592193058344542461615686515723431813655756213150415719401638527719504351237028430100639057203283182163023
|
13319089296583534587303302983374224802387143419380145917054654299396576065915195296542767573934448384622865907446400667427280198745970945986681189199889821
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
8.78127,
0.02899,
9.87912
],
[
4.88749,
0.71966,
9.95177
],
[
0.07465,
2.83172,
0.22428
],
[
4.47206,
3.2106,
0.4001
],
[
9.00835,
5.49665,
0.31225
],
[
4.70159,
5.73988,
10.2319
],
[
9.00107,
7.99463,
10.02773
],
[
4.16568,
8.14096,
0.53626
],
[
8.61059,
0.27059,
4.69383
],
[
3.64367,
0.19302,
4.72478
],
[
8.1179,
2.71179,
6.05735
],
[
4.11985,
2.95317,
5.15172
],
[
8.24541,
6.0221,
5.35279
],
[
3.58558,
6.04214,
3.9535
],
[
0.07868,
8.1645,
4.50158
],
[
4.45387,
8.37076,
5.6693
],
[
2.358,
1.38806,
0.019
],
[
7.02957,
1.6452,
0.82094
],
[
2.01159,
4.32991,
9.51189
],
[
6.89443,
3.98317,
9.96829
],
[
2.31472,
6.52706,
0.2146
],
[
6.73932,
6.64269,
0.08937
],
[
2.1991,
9.63991,
9.77634
],
[
6.65731,
9.23527,
0.26836
],
[
1.3593,
1.66625,
5.13706
],
[
6.37899,
1.7161,
4.89235
],
[
1.46441,
4.23334,
4.73523
],
[
5.70289,
5.03783,
5.47719
],
[
2.15341,
6.92871,
5.69837
],
[
6.38382,
7.40302,
4.50558
],
[
1.44537,
9.87894,
5.45384
],
[
6.35582,
9.7128,
4.97548
],
[
1.06029,
0.84262,
2.52566
],
[
5.63687,
0.73766,
2.79072
],
[
1.18275,
3.35616,
2.31581
],
[
5.71478,
3.7985,
3.25859
],
[
1.15962,
6.12074,
2.90636
],
[
5.49372,
6.32579,
2.38344
],
[
0.92144,
8.9198,
1.62593
],
[
5.19854,
8.70618,
2.72514
],
[
1.29349,
1.19649,
7.92175
],
[
5.74175,
1.13135,
7.39976
],
[
0.99427,
3.68992,
7.15778
],
[
5.63043,
3.55236,
8.04595
],
[
1.22359,
5.9974,
7.92162
],
[
5.86025,
6.84768,
7.97155
],
[
1.09211,
8.78015,
7.66186
],
[
5.80775,
9.0458,
7.80554
],
[
3.12993,
10.3244,
2.03691
],
[
8.18715,
10.3591,
2.08625
],
[
3.59793,
2.10919,
2.51369
],
[
8.23021,
2.22378,
3.1893
],
[
3.41099,
4.68829,
1.97963
],
[
8.11867,
4.79581,
3.09913
],
[
2.67021,
8.08529,
3.55476
],
[
7.7096,
7.56018,
2.29299
],
[
3.49713,
9.77043,
7.20082
],
[
7.88794,
10.05528,
7.71604
],
[
3.55686,
2.23011,
7.91785
],
[
8.11888,
1.93983,
8.29065
],
[
3.57612,
5.09495,
6.95662
],
[
7.53254,
5.09003,
7.81605
],
[
3.45372,
7.62403,
8.32977
],
[
8.20617,
7.5493,
7.38794
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_3334"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4920829918808108527862184
|
4920829918808108527862184337787859203190969571598601015626273567507548407655124310769897295345588026101341191658076143997363040557218797575430243163205933
| 2025-04-16T18:52:57
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -83.576055
|
[
[
0.17479,
0.472561,
0.030867
],
[
0.032702,
0.084369,
0.025706
],
[
-0.019345,
-0.75313,
-0.29494
],
[
0.331691,
-0.136626,
0.52777
],
[
0.458448,
-0.145393,
-0.041384
],
[
-0.046524,
0.055056,
0.004196
],
[
-0.152558,
-0.417931,
-0.083704
],
[
-0.291531,
-0.2506,
0.36147
],
[
-0.098967,
0.03139,
0.354022
],
[
-0.192773,
-0.289121,
0.07234
],
[
0.052375,
-0.340274,
-0.045674
],
[
-0.149608,
-0.18274,
-0.186127
],
[
0.493267,
-0.099723,
0.201537
],
[
-0.142495,
-0.153953,
0.171304
],
[
-0.13667,
0.267181,
-0.299753
],
[
-0.081796,
0.093846,
-0.066315
],
[
0.170187,
0.514483,
0.052257
],
[
-0.144662,
-0.135453,
0.045607
],
[
0.005237,
0.318293,
0.186185
],
[
0.111797,
0.277325,
-0.028878
],
[
0.224772,
-0.254743,
-0.469585
],
[
-0.456487,
0.059736,
0.006272
],
[
0.020523,
-0.652726,
-0.053392
],
[
0.048697,
-0.076672,
0.296216
],
[
-0.062964,
0.395445,
0.290502
],
[
-0.043131,
0.077438,
-0.019976
],
[
0.470858,
0.142429,
0.123955
],
[
-0.490713,
-0.551541,
0.267012
],
[
0.381468,
0.17586,
0.0945
],
[
0.008367,
-0.11328,
-0.24783
],
[
-0.165036,
-0.078055,
0.092502
],
[
-0.032035,
0.455718,
-0.195996
],
[
0.792548,
0.391458,
-0.163982
],
[
0.294814,
-0.135811,
-0.054924
],
[
-0.260648,
-0.122371,
-0.059262
],
[
-0.256689,
-0.190454,
-0.458667
],
[
0.096228,
-0.126596,
-0.320214
],
[
0.157035,
-0.488671,
0.081778
],
[
-0.256943,
-0.071064,
-0.06058
],
[
0.199386,
-0.033558,
0.017845
],
[
0.172758,
0.238787,
0.116751
],
[
0.240171,
0.331434,
-0.289175
],
[
-0.245677,
0.16456,
-0.162978
],
[
0.060689,
0.195546,
0.165173
],
[
0.075106,
-0.148528,
-0.093949
],
[
0.068144,
-0.426785,
-0.128368
],
[
-0.175288,
0.025532,
0.253606
],
[
-0.016531,
-0.47356,
-0.348183
],
[
-0.399105,
0.448531,
-0.060246
],
[
-0.330192,
0.238137,
0.000246
],
[
-0.344857,
0.025604,
-0.074919
],
[
-0.315449,
0.318384,
0.197704
],
[
0.343728,
0.003365,
0.171115
],
[
0.640095,
-0.233706,
-0.280572
],
[
0.030562,
0.528682,
0.43559
],
[
-0.127041,
-0.081502,
-0.085009
],
[
-0.038782,
0.214849,
-0.004096
],
[
0.238379,
0.566357,
-0.029264
],
[
-0.141845,
-0.568334,
-0.543467
],
[
-0.043762,
-0.038946,
0.002231
],
[
-0.432249,
0.454805,
-0.288569
],
[
-0.158925,
0.194907,
0.17037
],
[
-0.082022,
0.023753,
0.212886
],
[
-0.059833,
-0.01341,
0.51192
]
] |
[
[
8.27287,
-0.42063,
1.1558
],
[
-0.42063,
1.71136,
0.93987
],
[
1.1558,
0.93987,
13.18849
]
] | true
| null | null | null | null | null | 0.899034
| 0.417094
| null |
CO_9619755994303319076981337
|
9619755994303319076981337123994844743494190688585424638843762887861907105142704677546575678948889559197032310712936797444852443674888567507002137401592430
|
9258359665356162133617171967420880237441638603340445074050879951902798967356429884749629204408965049448615059741463089301266415336630666079918514467755216
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
9.00754,
0.03255,
10.11153
],
[
4.52472,
0.13552,
0.09104
],
[
9.06822,
2.94793,
0.34518
],
[
4.47891,
2.75741,
9.99238
],
[
8.96452,
5.46167,
0.23887
],
[
4.56304,
5.38371,
0.17967
],
[
9.12037,
8.10858,
0.08867
],
[
4.52975,
8.07794,
9.94142
],
[
0.05318,
10.4638,
4.83481
],
[
4.69231,
0.05319,
5.06305
],
[
9.0754,
2.65815,
5.20122
],
[
4.57221,
2.65666,
5.39762
],
[
8.992,
5.26904,
5.00552
],
[
4.47914,
5.28955,
4.95607
],
[
0.07645,
7.8143,
5.24111
],
[
4.59023,
7.86947,
5.0631
],
[
2.06304,
1.34129,
9.98559
],
[
6.87022,
1.46477,
10.16304
],
[
2.22459,
3.9444,
0.03982
],
[
6.71382,
4.00305,
0.20818
],
[
2.13999,
6.70231,
0.14775
],
[
6.87884,
6.71348,
0.02572
],
[
2.23571,
9.46736,
0.13193
],
[
6.8011,
9.32552,
9.99041
],
[
2.34248,
1.20712,
4.69911
],
[
6.91171,
1.26838,
5.1021
],
[
2.16436,
3.79924,
5.17693
],
[
6.88191,
4.01387,
5.05693
],
[
2.18145,
6.37666,
5.26848
],
[
6.74327,
6.55169,
5.49255
],
[
2.40358,
9.15553,
4.97569
],
[
6.88793,
9.09286,
5.19306
],
[
0.62551,
1.19835,
2.48079
],
[
5.31279,
1.34422,
2.5636
],
[
0.77943,
3.91836,
2.74513
],
[
5.32618,
3.94343,
2.89203
],
[
0.71496,
6.593,
2.891
],
[
5.25526,
6.72951,
2.56215
],
[
0.90435,
9.16808,
2.58201
],
[
5.40163,
9.22264,
2.33372
],
[
0.7557,
1.18881,
7.30912
],
[
5.27442,
1.27556,
7.87402
],
[
0.84801,
3.84343,
7.9248
],
[
5.44642,
3.96245,
7.49916
],
[
0.8644,
6.57596,
8.02384
],
[
5.42559,
6.67905,
7.90814
],
[
0.8915,
9.1552,
7.37087
],
[
5.31547,
9.33097,
7.72497
],
[
3.20974,
10.35802,
2.60597
],
[
7.64105,
10.42384,
2.54244
],
[
3.1178,
2.58398,
2.47127
],
[
7.60545,
2.55122,
2.50063
],
[
2.93563,
5.2063,
2.41554
],
[
7.37834,
5.39481,
2.79606
],
[
3.05455,
7.76715,
2.19764
],
[
7.65901,
7.92711,
2.63163
],
[
3.03151,
10.48746,
7.71349
],
[
7.62301,
10.38026,
7.62802
],
[
3.08441,
2.74441,
7.83645
],
[
7.65972,
2.54263,
7.70382
],
[
3.25456,
5.24211,
8.10224
],
[
7.77767,
5.14993,
7.67487
],
[
3.1306,
7.82206,
7.35305
],
[
7.75486,
7.83474,
7.47294
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_10358"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4923381888338906130368489
|
4923381888338906130368489999394838639200741145314910004061099329495631772927793070047194580741793061835416585631352438483062718484969875890662619347405533
| 2025-04-16T21:37:17
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -76.667528
|
[
[
0.736713,
-0.590239,
-0.088944
],
[
0.068544,
0.265574,
0.199366
],
[
0.213582,
-0.206678,
-0.617826
],
[
0.476666,
0.087758,
-0.152345
],
[
0.793158,
-0.09202,
-1.142982
],
[
-0.115248,
-0.068019,
0.170713
],
[
0.002703,
0.411586,
0.003548
],
[
-0.163055,
-0.100648,
0.778386
],
[
1.746675,
-0.688119,
0.19333
],
[
0.974924,
0.225941,
0.656348
],
[
0.166923,
-0.340762,
0.467428
],
[
-0.173214,
0.0097,
-0.197519
],
[
-0.312702,
0.085474,
0.803487
],
[
-0.364755,
-1.302552,
0.273555
],
[
-0.185195,
-0.272015,
-0.249368
],
[
0.796558,
-0.319632,
-0.23309
],
[
-0.615701,
0.115929,
0.577272
],
[
-1.973742,
1.125881,
0.557799
],
[
0.173428,
-0.065837,
-1.196668
],
[
-0.773177,
-0.218576,
-0.004903
],
[
-0.624068,
-0.274608,
0.176659
],
[
0.27048,
0.506367,
0.292162
],
[
0.808506,
-0.669986,
0.005782
],
[
1.689192,
-0.129481,
1.386302
],
[
-0.840071,
0.130862,
0.122078
],
[
-1.178201,
0.864908,
0.415603
],
[
0.10884,
0.005653,
0.187417
],
[
-1.812598,
-0.450678,
1.95485
],
[
-0.061304,
-0.035903,
-0.355462
],
[
0.435121,
0.23985,
0.269714
],
[
0.058507,
0.473068,
1.193336
],
[
-0.006474,
-0.185136,
0.200638
],
[
0.447698,
0.402352,
0.411689
],
[
-0.062428,
0.406897,
-0.323607
],
[
0.769895,
-0.572714,
0.794492
],
[
0.165945,
-0.094924,
-0.195015
],
[
0.357485,
0.658345,
-1.045204
],
[
0.119223,
0.289931,
-0.403027
],
[
-1.326947,
-1.03252,
-1.068422
],
[
-0.539622,
0.204938,
-0.487771
],
[
0.3065,
0.129809,
-0.123393
],
[
-1.266662,
0.30864,
0.433512
],
[
0.237218,
0.3068,
-0.170299
],
[
-0.332922,
-0.184548,
0.304592
],
[
0.256143,
-0.496883,
-0.289195
],
[
0.173626,
-0.197618,
0.536759
],
[
-0.52281,
0.08085,
0.114115
],
[
-0.51711,
-0.30625,
-2.03545
],
[
-0.324238,
-0.287538,
-1.005241
],
[
-0.017568,
-2.082138,
-0.550771
],
[
0.01662,
-0.233524,
-0.200819
],
[
0.265721,
1.488841,
-0.160469
],
[
0.348646,
0.026771,
0.001549
],
[
-0.306501,
0.954479,
-1.59096
],
[
-0.274618,
0.591835,
-1.133406
],
[
-0.467676,
0.628593,
0.827095
],
[
0.454344,
0.794769,
0.455262
],
[
0.124533,
-0.998489,
-0.235133
],
[
1.184268,
0.511931,
-0.49182
],
[
-0.433355,
0.399305,
-0.186745
],
[
0.729063,
-0.230597,
-0.026433
],
[
-0.012135,
-0.349157,
0.062088
],
[
0.65117,
0.291289,
0.837294
],
[
-0.525778,
0.054312,
0.300347
]
] |
[
[
35.66471,
0.8536,
-4.52342
],
[
0.8536,
20.01441,
1.59408
],
[
-4.52342,
1.59408,
36.35139
]
] | true
| null | null | null | null | null | 2.703712
| 0.951029
| null |
CO_6790353903413119121470600
|
6790353903413119121470600710471571331145402395491178318196980583227531657113385601354523548947203625855164403493299240440928085227268490206712408700909318
|
9481596487869429123022982066067830360677194357521503589415291694920393499959956476314014519058527337581519991877295866681001473103725802599173215260171854
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
9.02055,
0.18586,
10.09386
],
[
4.45117,
0.10154,
9.64037
],
[
8.81107,
2.85129,
0.53003
],
[
4.56943,
2.69848,
0.33395
],
[
9.00203,
5.51008,
0.77332
],
[
4.41449,
5.37308,
9.70891
],
[
9.07422,
8.08838,
10.07024
],
[
4.58069,
7.86127,
0.41414
],
[
8.7808,
0.83533,
4.71118
],
[
4.16163,
0.38276,
4.78812
],
[
9.11502,
3.28158,
4.90403
],
[
4.58974,
3.13884,
5.70327
],
[
8.80582,
5.87362,
5.16171
],
[
4.41669,
5.93485,
4.71064
],
[
8.88062,
8.73646,
4.87749
],
[
4.15206,
8.40748,
5.81983
],
[
2.44407,
1.44921,
10.20885
],
[
6.92785,
1.03083,
10.11431
],
[
2.21427,
4.1228,
0.34087
],
[
6.79137,
4.30846,
0.28872
],
[
2.35046,
6.89021,
0.25674
],
[
6.72277,
6.38394,
9.08636
],
[
2.03519,
9.56093,
10.24221
],
[
6.57964,
9.19695,
10.15668
],
[
2.26978,
1.73111,
5.58744
],
[
6.60598,
1.59679,
5.00297
],
[
2.28836,
4.34556,
4.94642
],
[
6.79029,
4.37144,
4.70124
],
[
1.91196,
6.8657,
5.76359
],
[
6.5769,
7.11248,
4.62473
],
[
2.09856,
9.47565,
4.75657
],
[
6.44608,
9.63588,
5.20758
],
[
0.95807,
1.12181,
2.03969
],
[
5.57189,
0.71987,
2.4667
],
[
1.0113,
3.76678,
2.40376
],
[
5.3004,
3.55435,
2.74392
],
[
1.01937,
6.34398,
3.30583
],
[
5.61893,
6.05554,
2.39325
],
[
1.25225,
9.21882,
2.60502
],
[
5.98,
8.70396,
2.75023
],
[
1.01071,
0.97256,
7.90107
],
[
5.74742,
0.84184,
7.33836
],
[
0.66957,
3.58069,
7.67425
],
[
5.57338,
3.72452,
7.95989
],
[
0.36765,
6.30269,
8.4529
],
[
5.21833,
6.3066,
6.975
],
[
0.84913,
8.96198,
7.46596
],
[
5.28996,
8.60809,
8.37687
],
[
3.38906,
10.34236,
2.55728
],
[
7.96247,
10.46717,
2.51031
],
[
3.08572,
2.42054,
3.13306
],
[
7.55715,
2.17859,
2.74829
],
[
3.17023,
5.21975,
2.41341
],
[
8.04519,
4.70746,
2.9096
],
[
3.37722,
7.64556,
3.4229
],
[
7.85368,
7.31989,
1.77115
],
[
3.08649,
10.06814,
7.29423
],
[
8.01484,
0.2158,
7.12917
],
[
2.93921,
2.50979,
8.09075
],
[
7.84218,
2.41782,
8.34817
],
[
2.5763,
5.08632,
7.7005
],
[
7.67522,
4.91675,
7.18463
],
[
2.83397,
7.5126,
7.94227
],
[
7.8274,
7.71255,
6.97921
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7120"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4923427832374088545805581
|
4923427832374088545805581774454839685415521543379490406037152426183582418335204919109374886941151836421949572048936872012413550733562222138208055123924916
| 2025-04-16T20:58:52
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -76.532766
|
[
[
0.438254,
1.502697,
0.039753
],
[
0.42627,
0.053335,
-0.379873
],
[
0.32119,
-0.233177,
0.006527
],
[
-1.256638,
0.147341,
0.244282
],
[
0.084535,
-1.025843,
0.220955
],
[
0.805513,
0.355336,
0.928646
],
[
0.130027,
-0.025904,
-0.735074
],
[
0.907254,
-0.852081,
-1.050416
],
[
-1.371506,
0.057881,
-0.616488
],
[
-0.500193,
-0.663371,
-0.215851
],
[
-1.623418,
0.196655,
0.121554
],
[
-0.145801,
0.586259,
-0.856436
],
[
0.699152,
0.217933,
-0.662886
],
[
-1.230699,
0.18625,
0.158978
],
[
-0.734355,
-1.021226,
0.147779
],
[
0.287023,
0.51351,
-0.155808
],
[
0.126803,
-0.395054,
0.008089
],
[
1.388822,
-0.377179,
-0.868675
],
[
-0.406081,
0.240851,
-0.288589
],
[
0.892697,
0.793781,
0.811775
],
[
-0.167029,
-0.490099,
-0.411989
],
[
-0.351416,
-0.192293,
0.320217
],
[
-1.269805,
0.463014,
-0.923923
],
[
-1.921252,
0.165633,
-0.383632
],
[
1.446587,
-0.134756,
-0.106899
],
[
1.04105,
0.778015,
-0.161873
],
[
0.222477,
0.527686,
-0.245456
],
[
0.724656,
-0.505711,
-0.528793
],
[
-0.06658,
-0.258375,
0.008853
],
[
-0.946729,
-0.334756,
0.857536
],
[
1.102645,
-0.098876,
0.160272
],
[
-0.202115,
-0.877266,
-0.22389
],
[
-0.228418,
-0.261779,
0.262091
],
[
0.060258,
0.533509,
0.758671
],
[
-0.370298,
0.372439,
-0.751051
],
[
-0.06047,
0.287211,
-0.175148
],
[
0.409436,
-2.229344,
1.174012
],
[
-0.405071,
0.099985,
-0.659143
],
[
0.952005,
1.938194,
-0.408387
],
[
0.993342,
0.26462,
0.617104
],
[
-0.332956,
0.161199,
0.165057
],
[
1.715966,
0.470768,
0.423506
],
[
0.620496,
-0.358893,
0.317687
],
[
0.22678,
0.360855,
-0.714119
],
[
0.229013,
0.638533,
-0.086896
],
[
0.618949,
-0.001843,
0.106313
],
[
0.346051,
-0.314941,
-0.259273
],
[
0.224866,
0.391995,
0.204047
],
[
-0.178175,
2.140469,
0.463033
],
[
-0.262407,
1.651102,
0.715523
],
[
-0.151307,
0.041725,
-0.049122
],
[
0.679726,
0.033756,
0.427977
],
[
0.921158,
-0.531631,
0.986802
],
[
0.514638,
-0.609736,
0.302924
],
[
-0.863323,
-2.184564,
1.061843
],
[
-0.26685,
-0.648075,
-0.972432
],
[
-1.373306,
-0.231732,
-0.25465
],
[
-0.364268,
0.350334,
0.29961
],
[
-1.760437,
-0.54055,
0.810138
],
[
-0.149274,
-0.607361,
0.213542
],
[
-1.076007,
-0.368918,
-0.650287
],
[
-0.141772,
0.063328,
0.971419
],
[
0.314829,
-0.613196,
-0.208798
],
[
0.308973,
0.403927,
-0.310832
]
] |
[
[
28.18379,
2.02209,
-0.31445
],
[
2.02209,
29.49518,
-3.57744
],
[
-0.31445,
-3.57744,
35.9759
]
] | true
| null | null | null | null | null | 2.57782
| 1.086285
| null |
CO_3442439899145248330682628
|
3442439899145248330682628671141921295688662070179006552597983983750129301304842829263471514487169534261553458665242370723103089527891498360747589884592925
|
3909921033448378366176604459456069303896173643791499255107820117372026204644464559162733751121739606613958898515776195537962555679360709041054859147926077
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
9.04582,
10.35454,
9.82209
],
[
4.44644,
0.13246,
10.18154
],
[
8.86814,
2.9976,
0.28215
],
[
4.67691,
2.62346,
0.22855
],
[
8.80007,
5.66968,
0.14883
],
[
4.27617,
5.50459,
9.77363
],
[
0.20557,
7.91922,
9.88327
],
[
4.4843,
8.12478,
0.3406
],
[
0.14244,
0.60134,
4.79248
],
[
4.27835,
0.62826,
5.06475
],
[
0.17801,
3.12068,
5.0413
],
[
4.74541,
2.98555,
5.95319
],
[
8.77356,
5.79044,
5.39109
],
[
4.69998,
5.59408,
4.54334
],
[
9.07805,
8.7087,
4.96455
],
[
4.31915,
8.11071,
5.42917
],
[
2.17036,
1.58673,
0.02037
],
[
6.68348,
1.21813,
0.41965
],
[
2.27211,
4.00989,
0.22079
],
[
6.56445,
4.13435,
0.11577
],
[
2.24655,
6.86296,
0.48574
],
[
6.69369,
6.78607,
9.34783
],
[
2.42145,
9.39782,
0.15839
],
[
7.3146,
9.0113,
0.32456
],
[
1.94763,
1.70393,
5.86848
],
[
6.56757,
1.58405,
4.98377
],
[
2.4713,
4.16839,
5.31252
],
[
6.67982,
4.29638,
5.03143
],
[
2.06028,
6.93227,
5.41257
],
[
6.89265,
7.38229,
4.44247
],
[
2.13226,
9.64024,
4.91237
],
[
6.52694,
9.76918,
5.25717
],
[
0.76834,
1.12379,
2.08751
],
[
5.26831,
0.87321,
2.40592
],
[
1.15542,
3.6332,
2.89252
],
[
5.2023,
3.53824,
2.87064
],
[
0.77093,
6.60645,
3.0158
],
[
5.56251,
6.15373,
2.28109
],
[
0.8637,
8.61214,
2.04894
],
[
5.58563,
8.97569,
2.30976
],
[
1.08797,
1.12492,
8.03845
],
[
5.29174,
0.92017,
7.58624
],
[
0.72151,
3.80796,
7.53093
],
[
5.53108,
3.68034,
8.30116
],
[
0.58842,
6.22594,
7.94864
],
[
5.06448,
6.23601,
7.02311
],
[
0.75173,
9.1291,
7.56939
],
[
5.42438,
8.66092,
7.9429
],
[
3.07112,
9.98922,
2.42426
],
[
7.97261,
9.87991,
2.63486
],
[
3.10389,
2.04402,
3.11094
],
[
7.48501,
2.34562,
2.57116
],
[
2.8747,
5.36363,
2.24348
],
[
7.73873,
4.97128,
2.45974
],
[
3.58372,
7.83053,
2.79197
],
[
7.78395,
7.49501,
2.26013
],
[
3.42037,
10.11994,
7.45745
],
[
7.80143,
10.43525,
7.32028
],
[
3.41549,
2.66166,
7.90352
],
[
7.75548,
2.47255,
7.84722
],
[
2.9836,
5.2623,
7.81535
],
[
7.48579,
4.95354,
7.26746
],
[
2.79724,
7.86104,
8.26964
],
[
7.58501,
7.61459,
7.09712
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5762"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4923797212708408364709666
|
4923797212708408364709666876448273151702507974279200941807933188993889180604396853083787388924376925094195020928752566026070407386620401893774343705134373
| 2025-04-16T21:28:46
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.600945
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2087,
0,
0
],
[
0,
-1.2087,
0
],
[
0,
0,
-1.07364
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6710723048819370182758340
|
6710723048819370182758340613108698683335670022315102478384538224128020003295243290821230000403930796191038228227155097506147363480439636413239946118020381
|
6710723048819370182758340613108698683335670022315102478384538224128020003295243290821230000403930796191038228227155097506147363480439636413239946118020381
|
[
[
2.88,
0,
0
],
[
1.44,
2.494153163,
0
],
[
0,
0,
4.6
]
] |
[
[
0,
0,
0
],
[
1.44,
0.83138,
2.3
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11127"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4910570914560080849006044
|
4910570914560080849006044598900434715929690809724496716207227074028849243537845797005902766554953153539942360426921283860947163926964294071122044492367008
| 2025-04-16T17:45:49
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -5.291922
|
[
[
-0.28952,
-0.369242,
0.248802
],
[
0.232744,
0.326686,
0.016728
],
[
0.405839,
-0.045533,
-0.174366
],
[
-0.349064,
0.088088,
-0.091164
]
] |
[
[
0.16622,
0.08219,
0.03703
],
[
0.08219,
0.38399,
-0.0084
],
[
0.03703,
-0.0084,
0.09165
]
] | true
| null | null | null | null | null | 0.531097
| 0.436996
| null |
CO_6055876544002707323348549
|
6055876544002707323348549530744860421374988982290613677845333978780272371790648271818643337943152053841551858554742533941052650772430378053010284068475365
|
5882136076771938961430445028968428928318833791330657169979291400107221710257225479264664457019495230873899206164460582241066339616964537947559494587246372
|
[
[
4.565686,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
5.129
]
] |
[
[
0.05802,
0.18421,
4.94276
],
[
2.29306,
1.29306,
0.09142
],
[
0.69201,
1.38892,
2.56563
],
[
3.0382,
0.02573,
2.58223
]
] |
[
true,
true,
true
] |
Zn4
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30
] | 4
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1770"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4902474669331241300445699
|
4902474669331241300445699833892153936201438005870512939713630322333472947112218343629678590125351184524326250719088989427804911695397620998491302934807037
| 2025-04-16T21:38:17
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -1.318292
|
[
[
0,
0,
0
]
] |
[
[
-0.01078,
0,
0
],
[
0,
-0.01078,
0
],
[
0,
0,
-0.01078
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8978942581406496421580150
|
8978942581406496421580150260172145743270021472104431528402310063617825566841188538844627399655002983501257060946099415395628220991434924597319750075557391
|
8978942581406496421580150260172145743270021472104431528402310063617825566841188538844627399655002983501257060946099415395628220991434924597319750075557391
|
[
[
0,
1.9655,
1.9655
],
[
1.9655,
0,
1.9655
],
[
1.9655,
1.9655,
0
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Zn
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11745"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4904862734215387187746216
|
490486273421538718774621640918262494771054379252687652025027928608731407316987896312236132997315881707216057430109316438400643287743013739878291964270191
| 2025-04-16T21:37:17
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -82.26384
|
[
[
0.007775,
0.001831,
0.003464
],
[
-0.000245,
0.000301,
0.001789
],
[
-0.002075,
-0.001889,
-0.002969
],
[
-0.000897,
-0.000457,
-0.002606
],
[
-0.007003,
-0.001824,
-0.000434
],
[
0.001644,
-0.000842,
-0.000021
],
[
-0.002701,
0.002541,
-0.00501
],
[
-0.002843,
0.000187,
-0.005255
],
[
0.001071,
0.005858,
-0.001863
],
[
-0.003759,
-0.001367,
-0.003855
],
[
-0.000297,
-0.004959,
-0.003011
],
[
-0.002219,
-0.002108,
0.00607
],
[
-0.005051,
0.001795,
-0.008609
],
[
-0.002023,
0.00014,
-0.009023
],
[
-0.006474,
-0.005338,
-0.002071
],
[
0.003371,
0.001135,
0.011398
],
[
-0.00495,
-0.001482,
-0.005993
],
[
0.004054,
-0.008078,
-0.003699
],
[
-0.004854,
-0.005018,
0.001234
],
[
-0.001448,
0.0009,
-0.001193
],
[
-0.008211,
0.005899,
-0.000546
],
[
0.008891,
0.000627,
-0.002567
],
[
-0.004017,
-0.000529,
-0.006368
],
[
0.002023,
-0.00369,
0.00698
],
[
-0.000397,
0.001309,
-0.007402
],
[
0.001014,
-0.00355,
0.002204
],
[
0.00045,
-0.003759,
0.000504
],
[
0.002634,
-0.000336,
-0.000382
],
[
-0.00382,
0.000624,
-0.001022
],
[
0.004346,
0.002155,
-0.01225
],
[
-0.000435,
0.001529,
-0.010492
],
[
-0.007775,
-0.001831,
-0.003464
],
[
-0.001644,
0.000842,
0.000021
],
[
0.002701,
-0.002541,
0.00501
],
[
0.000897,
0.000457,
0.002606
],
[
0.007003,
0.001824,
0.000434
],
[
0.000245,
-0.000301,
-0.001789
],
[
0.002075,
0.001889,
0.002969
],
[
0.002843,
-0.000187,
0.005255
],
[
-0.001071,
-0.005858,
0.001863
],
[
0.002023,
-0.00014,
0.009023
],
[
0.006474,
0.005338,
0.002071
],
[
0.002219,
0.002108,
-0.00607
],
[
0.005051,
-0.001795,
0.008609
],
[
0.003759,
0.001367,
0.003855
],
[
0.000297,
0.004959,
0.003011
],
[
0.00495,
0.001482,
0.005993
],
[
-0.003371,
-0.001135,
-0.011398
],
[
0.004017,
0.000529,
0.006368
],
[
-0.008891,
-0.000627,
0.002567
],
[
0.008211,
-0.005899,
0.000546
],
[
0.001448,
-0.0009,
0.001193
],
[
0.004854,
0.005018,
-0.001234
],
[
-0.004054,
0.008078,
0.003699
],
[
0.000397,
-0.001309,
0.007402
],
[
-0.002023,
0.00369,
-0.00698
],
[
0.000435,
-0.001529,
0.010492
],
[
-0.004346,
-0.002155,
0.01225
],
[
0.00382,
-0.000624,
0.001022
],
[
-0.002634,
0.000336,
0.000382
],
[
-0.00045,
0.003759,
-0.000504
],
[
-0.001014,
0.00355,
-0.002204
]
] |
[
[
0.04453,
-0.01754,
0.0661
],
[
-0.01754,
-0.08006,
-0.03721
],
[
0.0661,
-0.03721,
-6.19667
]
] | true
| null | null | null | null | null | 0.013176
| 0.006812
| null |
CO_8960606184780804266015869
|
8960606184780804266015869546706949434683217745173947194862857364268805525703657980524011401411843593054039505631930920651530976867077079931987730603862599
|
455312874594361864625679201857030293826808221840658627104377330801027555420495598916381531288873901704325371823145043041906748195378329612275148793873278
|
[
[
9.094487802,
0.000337763,
0
],
[
0.000385282,
10.509887805,
0
],
[
0,
0,
10.258
]
] |
[
[
4.55322,
0.00243,
-0.05184
],
[
0.00852,
2.57114,
0.27009
],
[
4.56302,
2.61299,
0.03843
],
[
0.00401,
5.24762,
-0.00717
],
[
4.5348,
5.25373,
0.02032
],
[
-0.00659,
7.92501,
-0.00857
],
[
4.5209,
7.89906,
0.06281
],
[
0.02217,
0.03589,
4.56552
],
[
4.57259,
-0.00544,
5.03388
],
[
0.01749,
2.59987,
5.09448
],
[
4.5701,
2.62854,
5.12853
],
[
-0.00725,
5.26541,
5.12953
],
[
4.53924,
5.25814,
5.14309
],
[
-0.00172,
7.92053,
5.19248
],
[
4.54223,
7.88911,
5.13117
],
[
2.22496,
1.2806,
0.2575
],
[
6.90639,
1.28505,
-0.00503
],
[
2.26242,
3.90593,
-0.02619
],
[
6.83492,
3.93214,
-0.05068
],
[
2.25492,
6.57973,
0.00833
],
[
6.81392,
6.57826,
-0.00849
],
[
2.20576,
9.24808,
-0.02894
],
[
6.86558,
9.22045,
0.00886
],
[
2.25991,
1.31169,
5.06133
],
[
6.86251,
1.29595,
5.21333
],
[
2.2671,
3.93498,
5.06277
],
[
6.82562,
3.94961,
5.07724
],
[
2.25657,
6.58094,
5.07794
],
[
6.82326,
6.57918,
5.11083
],
[
2.24354,
9.21931,
5.18596
],
[
6.85253,
9.21027,
5.22253
],
[
5.29919,
1.31167,
2.61634
],
[
0.7649,
3.89864,
2.57307
],
[
5.33189,
3.92493,
2.50169
],
[
0.7543,
6.57603,
2.57167
],
[
5.31799,
6.57026,
2.54418
],
[
0.74979,
9.25251,
2.29441
],
[
5.28977,
9.211,
2.52607
],
[
0.73575,
1.27787,
8.25698
],
[
5.27982,
1.31954,
7.78862
],
[
0.76003,
3.90312,
7.63002
],
[
5.31056,
3.93488,
7.69133
],
[
0.76556,
6.55824,
7.69297
],
[
5.31356,
6.56585,
7.67941
],
[
0.74082,
9.22378,
7.72802
],
[
5.2827,
9.19545,
7.69397
],
[
2.94602,
0.02905,
2.56953
],
[
7.62745,
0.0335,
2.307
],
[
2.98721,
2.60354,
2.55564
],
[
7.64704,
2.57591,
2.59344
],
[
3.03888,
5.24573,
2.57299
],
[
7.59788,
5.24426,
2.55617
],
[
3.01787,
7.89185,
2.61518
],
[
7.59038,
7.91806,
2.59069
],
[
2.98989,
0.01816,
7.60917
],
[
7.5925,
0.00241,
7.76117
],
[
3.00027,
2.61372,
7.59997
],
[
7.60926,
2.60468,
7.63654
],
[
3.02953,
5.24481,
7.71167
],
[
7.59623,
5.24305,
7.74456
],
[
3.02717,
7.87438,
7.74526
],
[
7.58569,
7.88901,
7.75973
]
] |
[
true,
true,
true
] |
Zn62
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 62
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7263"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4904827186904448250824499
|
4904827186904448250824499674339694231238105420023852354985723227551653279591050208038096163670016751993458040107353855123612746415277355172176279731386193
| 2025-04-16T20:28:34
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -39.952505
|
[
[
0,
0,
-0.04075
],
[
0,
0,
-0.436606
],
[
0,
0,
0.296049
],
[
0,
0,
0.044368
],
[
0,
0,
0.074271
],
[
0,
0,
-0.05545
],
[
0,
0,
0.035537
],
[
0,
0,
0.005248
],
[
0,
0,
-0.010281
],
[
0,
0,
-0.037519
],
[
0,
0,
-0.020269
],
[
0,
0,
-0.025415
],
[
0,
0,
-0.130836
],
[
0,
0,
-1.913058
],
[
0,
0,
0.344919
],
[
0,
0,
0.030537
],
[
0,
0,
-0.030537
],
[
0,
0,
-0.344919
],
[
0,
0,
1.913058
],
[
0,
0,
0.130836
],
[
0,
0,
0.025415
],
[
0,
0,
0.020269
],
[
0,
0,
0.037519
],
[
0,
0,
0.010281
],
[
0,
0,
-0.005248
],
[
0,
0,
-0.035537
],
[
0,
0,
0.05545
],
[
0,
0,
-0.074271
],
[
0,
0,
-0.044368
],
[
0,
0,
-0.296049
],
[
0,
0,
0.436606
],
[
0,
0,
0.04075
]
] |
[
[
2.15831,
0,
0
],
[
0,
-6.90975,
0
],
[
0,
0,
16.38878
]
] | true
| null | null | null | null | null | 1.913058
| 0.21882
| null |
CO_7915043488508774389926858
|
7915043488508774389926858559804365284607347540393861180459582883075939685572873660724682897900449284176134643698931127167043354830452066329403431963245258
|
7040176841892267979267208617695633590984620709799132157489687415904640519646119537628315838196910029088741970791251193353598536094879487539987895249691846
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
-0.00034
],
[
1.318,
2.5645,
0.75709
],
[
1.318,
0,
2.28553
],
[
0,
2.5645,
3.04427
],
[
0,
0,
4.56626
],
[
1.318,
2.5645,
5.32613
],
[
1.318,
0,
6.84884
],
[
0,
2.5645,
7.6095
],
[
0,
0,
9.13138
],
[
1.318,
2.5645,
9.8921
],
[
1.318,
0,
11.41389
],
[
0,
2.5645,
12.17459
],
[
0,
0,
13.69614
],
[
1.318,
2.5645,
14.45571
],
[
1.318,
0,
15.98236
],
[
0,
2.5645,
16.38805
],
[
0,
2.5645,
18.61554
],
[
1.318,
0,
19.02123
],
[
1.318,
2.5645,
20.54788
],
[
0,
0,
21.30745
],
[
0,
2.5645,
22.82901
],
[
1.318,
0,
23.5897
],
[
1.318,
2.5645,
25.11149
],
[
0,
0,
25.87221
],
[
0,
2.5645,
27.39409
],
[
1.318,
0,
28.15476
],
[
1.318,
2.5645,
29.67746
],
[
0,
0,
30.43733
],
[
0,
2.5645,
31.95932
],
[
1.318,
0,
32.71806
],
[
1.318,
2.5645,
34.2465
],
[
0,
0,
35.00394
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1066"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4913921390970011216378567
|
4913921390970011216378567408868815797887117114994799144213942873967456559863722930148270702727550654926704191649586815295633414319159649073499607818215439
| 2025-04-16T19:49:42
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699923
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.04118,
0,
0.00015
],
[
0,
-0.04117,
0
],
[
0.00015,
0,
-0.11403
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3175527555094221871557300
|
3175527555094221871557300570930786715932495317570544101796117415208697661665729607846407862476113348081274942871955146620471614883048437105734486659345233
|
3175527555094221871557300570930786715932495317570544101796117415208697661665729607846407862476113348081274942871955146620471614883048437105734486659345233
|
[
[
2.636,
0,
-0.00002636
],
[
1.318,
2.282842964,
-0.00001318
],
[
-0.00005129,
0,
5.129
]
] |
[
[
0,
0,
0
],
[
1.31797,
0.76095,
2.56449
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1845"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4915461655613934299795048
|
4915461655613934299795048961850745023663444136782245255063512028110972114288780641825899806072893387311050194469308686575200557484607670498789845290656771
| 2025-04-16T18:29:46
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.691717
|
[
[
-0.012287,
0.085056,
0.069281
],
[
0.012287,
-0.085056,
-0.069281
]
] |
[
[
0.00758,
-0.0117,
-0.00226
],
[
-0.0117,
-0.05222,
0.01979
],
[
-0.00226,
0.01979,
-0.06415
]
] | true
| null | null | null | null | null | 0.110387
| 0.110387
| null |
CO_1118842941347680641013377
|
11188429413476806410133773203021454116204754951308020366237668340804792568796545163343482359703981486140367492493513375208319181097156859726410219400795862
|
11188429413476806410133773203021454116204754951308020366237668340804792568796545163343482359703981486140367492493513375208319181097156859726410219400795862
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
0.05785,
0.0404,
0.07114
],
[
1.33746,
0.9642,
2.67107
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2484"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4922143225754080036936242
|
492214322575408003693624242114344191287152652526672414557524462611243957620026455337608806618635077976710670411995481828236251870138799632812865947122861
| 2025-04-16T18:49:01
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -42.262475
|
[
[
0.00226,
0.000119,
0.039243
],
[
0.00226,
0.000119,
0.039243
],
[
-0.002636,
-0.000393,
0.023945
],
[
-0.002636,
-0.000393,
0.023945
],
[
0.00188,
-0.000083,
-0.023763
],
[
0.00188,
-0.000083,
-0.023763
],
[
-0.001165,
0.000136,
-0.014553
],
[
-0.001165,
0.000136,
-0.014553
],
[
0.001522,
0.000348,
0.010701
],
[
0.001522,
0.000348,
0.010701
],
[
-0.000856,
-0.002947,
0.020546
],
[
-0.000856,
-0.002947,
0.020546
],
[
0.005603,
-0.00464,
-0.134251
],
[
0.005603,
-0.00464,
-0.134251
],
[
-0.026518,
-0.096147,
0.020707
],
[
-0.026518,
-0.096147,
0.020707
],
[
0.026518,
0.096147,
-0.020707
],
[
0.026518,
0.096147,
-0.020707
],
[
-0.005603,
0.00464,
0.134251
],
[
-0.005603,
0.00464,
0.134251
],
[
0.000856,
0.002947,
-0.020546
],
[
0.000856,
0.002947,
-0.020546
],
[
-0.001522,
-0.000348,
-0.010701
],
[
-0.001522,
-0.000348,
-0.010701
],
[
0.001165,
-0.000136,
0.014553
],
[
0.001165,
-0.000136,
0.014553
],
[
-0.00188,
0.000083,
0.023763
],
[
-0.00188,
0.000083,
0.023763
],
[
0.002636,
0.000393,
-0.023945
],
[
0.002636,
0.000393,
-0.023945
],
[
-0.00226,
-0.000119,
-0.039243
],
[
-0.00226,
-0.000119,
-0.039243
]
] |
[
[
-2.18867,
-0.16161,
0.07638
],
[
-0.16161,
1.477,
0.64669
],
[
0.07638,
0.64669,
-2.15633
]
] | true
| null | null | null | null | null | 0.134448
| 0.046217
| null |
CO_7490595990971515781681890
|
7490595990971515781681890850175547431308092500872653063873150061070996014082892669684084453369186304352379400516278328112210345281084331028312688425358879
|
12838081137257902293633231730720123858134583420621710340038801503596482721938851264848639015304443054812137713874781138248076205753541067325919578912609527
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
53.032
]
] |
[
[
0,
0,
0.01086
],
[
2.28284,
1.318,
0.01086
],
[
0.76095,
1.318,
2.57942
],
[
3.04379,
0,
2.57942
],
[
0,
0,
5.10966
],
[
2.28284,
1.318,
5.10966
],
[
0.76095,
1.318,
7.6922
],
[
3.04379,
0,
7.6922
],
[
0,
0,
10.26214
],
[
2.28284,
1.318,
10.26214
],
[
0.76095,
1.318,
12.82932
],
[
3.04379,
0,
12.82932
],
[
0,
0,
15.38199
],
[
2.28284,
1.318,
15.38199
],
[
0.76095,
1.318,
17.84234
],
[
3.04379,
0,
17.84234
],
[
3.19598,
0.5272,
20.62516
],
[
0.91314,
1.8452,
20.62516
],
[
3.95693,
1.8452,
23.08551
],
[
1.67408,
0.5272,
23.08551
],
[
3.19598,
0.5272,
25.63818
],
[
0.91314,
1.8452,
25.63818
],
[
3.95693,
1.8452,
28.20536
],
[
1.67408,
0.5272,
28.20536
],
[
3.19598,
0.5272,
30.7753
],
[
0.91314,
1.8452,
30.7753
],
[
3.95693,
1.8452,
33.35784
],
[
1.67408,
0.5272,
33.35784
],
[
3.19598,
0.5272,
35.88808
],
[
0.91314,
1.8452,
35.88808
],
[
3.95693,
1.8452,
38.45664
],
[
1.67408,
0.5272,
38.45664
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_6891"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4924606239745095956731820
|
4924606239745095956731820527961084166073878766037011334563765652618574627046880126422915325495509451857322237985458538856072626876169581235283438416122480
| 2025-04-16T21:37:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.670076
|
[
[
0.047531,
-0.091529,
0.207034
],
[
-0.047531,
0.091529,
-0.207034
]
] |
[
[
-0.06538,
0.00614,
0.03207
],
[
0.00614,
0.19699,
-0.05009
],
[
0.03207,
-0.05009,
0.06542
]
] | true
| null | null | null | null | null | 0.2313
| 0.2313
| null |
CO_3788673574747779515829919
|
3788673574747779515829919918243062627658321170560423197688383566428769023885385011449988592372797868267483962812798366128530321387839910304422991714324507
|
5473550084216136496860166934830891007292508853334712451527001562971535625690956043077286579812710294213138354256943644985296192893398764186438020447046294
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
2.54545,
0.1543,
0.13789
],
[
1.29329,
0.60007,
2.80583
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5055"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4924312076621106467178927
|
4924312076621106467178927103203662110625250009905167229547256894827846399393648236636367811229323489741812357119783703054937020223976120522618454507890337
| 2025-04-16T21:37:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -1.118645
|
[
[
0,
0,
0
]
] |
[
[
0.0719,
0,
0
],
[
0,
0.0719,
0
],
[
0,
0,
0.0719
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9178673832878033515442119
|
9178673832878033515442119741088799551474413508170802621024718901920684821545496038948668838475438909952101010500178165015567452190457136681221656280037840
|
9178673832878033515442119741088799551474413508170802621024718901920684821545496038948668838475438909952101010500178165015567452190457136681221656280037840
|
[
[
2.619,
0,
0
],
[
0,
2.619,
0
],
[
0,
0,
2.619
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Zn
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_9635"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4921095501290844832731115
|
492109550129084483273111594053724892435287191899960888758698052673141919225502264919596808666842275248090748434817765810426612185269477318221880806993340
| 2025-04-16T18:09:42
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.653505
|
[
[
0.088163,
0.014596,
-0.394125
],
[
-0.088163,
-0.014596,
0.394125
]
] |
[
[
0.06926,
0.05195,
-0.09276
],
[
0.05195,
0.01166,
-0.01161
],
[
-0.09276,
-0.01161,
0.3472
]
] | true
| null | null | null | null | null | 0.404129
| 0.404129
| null |
CO_4968147862241383903527720
|
4968147862241383903527720915186300855010695224399299430555400068808858831605884666441284710494744473788033768753497162770393256869809221565425153554114304
|
8268326214930866607565639943875180380391662355200145212730851568054291839521751330473883524435557856516589610416534777367031488501229201553869969863400262
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
3.79948,
2.22563,
0.12124
],
[
1.36676,
0.77176,
2.49304
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11906"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4925290230982126284685259
|
4925290230982126284685259654051567918825237184791717105723149606117405469447930263544314296550130214810980542712502420273075148277703281680502701469451590
| 2025-04-16T20:44:11
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699509
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.11517,
0,
0
],
[
0,
-0.11517,
0
],
[
0,
0,
-0.19627
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1020657766903485070802317
|
10206577669034850708023176914334968720893959706388912871147561043937399734081568359989361230450026222915850611007195418962503048156168980110374257711105333
|
10206577669034850708023176914334968720893959706388912871147561043937399734081568359989361230450026222915850611007195418962503048156168980110374257711105333
|
[
[
2.64,
0,
0
],
[
1.32,
2.286307066,
0
],
[
0,
0,
5.143
]
] |
[
[
0,
0,
0
],
[
1.32,
0.7621,
2.5715
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11371"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4925836050614339831936675
|
4925836050614339831936675889164704707546690355470481526387801289218854286215227143473917930481827547059774299714649862236754834516752687003559338444147925
| 2025-04-16T21:13:40
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.366913
|
[
[
0.045226,
-0.020641,
0
],
[
-0.045226,
0.020641,
0
]
] |
[
[
-2.21408,
-0.01759,
0
],
[
-0.01759,
-1.54234,
0
],
[
0,
0,
-1.51723
]
] | true
| null | null | null | null | null | 0.049714
| 0.049714
| null |
CO_1247429385551941090048337
|
12474293855519410900483376627118282088005023220693449443234719047619501216436780121760001773676859929740189988320692219324487862819767733023439521654592101
|
12474293855519410900483376627118282088005023220693449443234719047619501216436780121760001773676859929740189988320692219324487862819767733023439521654592101
|
[
[
2.97868,
0,
0
],
[
1.318,
2.282842964,
0
],
[
0,
0,
5.79577
]
] |
[
[
0,
0,
0
],
[
1.43223,
0.76095,
2.89788
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2236"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4925679361926701383924349
|
4925679361926701383924349313402551755388879109938028495739181662921278128157560771029188119191047923890906446861473118219340324900043564282652435607915649
| 2025-04-16T21:43:16
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.067719
|
[
[
0.000055,
0.006197,
0.097336
],
[
-0.000035,
-0.006841,
-0.053552
],
[
0.000076,
0.001987,
0.009577
],
[
-0.000393,
-0.005701,
-0.100134
],
[
-0.000276,
0.003406,
-0.051744
],
[
-0.000185,
-0.004842,
-0.126107
],
[
-0.00123,
0.00184,
0.04015
],
[
-0.00085,
-0.000526,
-0.272073
],
[
-0.001857,
0.00056,
0.055433
],
[
-0.00271,
0.005401,
-0.181469
],
[
-0.008847,
0.000577,
0.097083
],
[
-0.00619,
-0.008699,
0.152159
],
[
-0.028649,
0.019619,
0.105244
],
[
-0.020319,
-0.008712,
0.190868
],
[
-0.151482,
-0.011516,
-0.03995
],
[
-0.321173,
0.112114,
0.00942
],
[
0.321173,
-0.112114,
-0.00942
],
[
0.151482,
0.011516,
0.03995
],
[
0.020319,
0.008712,
-0.190868
],
[
0.028649,
-0.019619,
-0.105244
],
[
0.00619,
0.008699,
-0.152159
],
[
0.008847,
-0.000577,
-0.097083
],
[
0.00271,
-0.005401,
0.181469
],
[
0.001857,
-0.00056,
-0.055433
],
[
0.00085,
0.000526,
0.272073
],
[
0.00123,
-0.00184,
-0.04015
],
[
0.000185,
0.004842,
0.126107
],
[
0.000276,
-0.003406,
0.051744
],
[
0.000393,
0.005701,
0.100134
],
[
-0.000076,
-0.001987,
-0.009577
],
[
0.000035,
0.006841,
0.053552
],
[
-0.000055,
-0.006197,
-0.097336
]
] |
[
[
-1.31084,
-0.09345,
1.81249
],
[
-0.09345,
-6.56829,
-0.15525
],
[
1.81249,
-0.15525,
6.24752
]
] | true
| null | null | null | null | null | 0.340309
| 0.12746
| null |
CO_4021963332135581044291449
|
4021963332135581044291449584614890756051414305524008591578392116689568474254579639594848001768749175412325885864137798138945977602324470391004277735217091
|
13367231849946211509425405411916529270578168003468424737428655363796981081107410649421117994824951409280561127050397948988499419140912537476188291328645287
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.03927
],
[
1.318,
2.5645,
0.51355
],
[
1.318,
0,
2.39874
],
[
0,
2.5645,
2.96976
],
[
0,
0,
4.65559
],
[
1.318,
2.5645,
5.30538
],
[
1.318,
0,
6.88284
],
[
0,
2.5645,
7.59717
],
[
0,
0,
9.12806
],
[
1.318,
2.5645,
9.79631
],
[
1.318,
0,
11.40316
],
[
0,
2.5645,
11.94848
],
[
0,
0,
13.74443
],
[
1.318,
2.5645,
14.12948
],
[
1.318,
0,
16.20966
],
[
0,
2.5645,
16.35455
],
[
0.7908,
2.0516,
18.64904
],
[
2.1088,
4.6161,
18.79393
],
[
2.1088,
2.0516,
20.87411
],
[
0.7908,
4.6161,
21.25916
],
[
0.7908,
2.0516,
23.05511
],
[
2.1088,
4.6161,
23.60043
],
[
2.1088,
2.0516,
25.20728
],
[
0.7908,
4.6161,
25.87553
],
[
0.7908,
2.0516,
27.40643
],
[
2.1088,
4.6161,
28.12076
],
[
2.1088,
2.0516,
29.69821
],
[
0.7908,
4.6161,
30.34801
],
[
0.7908,
2.0516,
32.03383
],
[
2.1088,
4.6161,
32.60485
],
[
2.1088,
2.0516,
34.49004
],
[
0.7908,
4.6161,
34.96432
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_13250"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4929196169047478364877223
|
4929196169047478364877223175883459598228956759986159343974994461668874683065427691394845141714980367339953403297988733407568201273864468106002439464648416
| 2025-04-16T17:44:01
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699923
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.04158,
0,
-0.00065
],
[
0,
-0.04157,
0
],
[
-0.00065,
0,
-0.11447
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7621465674815743077960085
|
762146567481574307796008548275064662977664738066357338365837729412417783424721282978475337640272347885101408809468886053516676388620222603711006722454804
|
762146567481574307796008548275064662977664738066357338365837729412417783424721282978475337640272347885101408809468886053516676388620222603711006722454804
|
[
[
2.636,
0,
0.00010544
],
[
1.318,
2.282842964,
0.00005272
],
[
0.00020516,
0,
5.129
]
] |
[
[
0,
0,
0
],
[
1.3181,
0.76095,
2.56455
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5417"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4928595519872063986256387
|
4928595519872063986256387415457859500748122515697337523992205246581934720607719707980290052754809040942356974329665415626831158228400358313035229217749182
| 2025-04-16T18:43:09
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -85.916065
|
[
[
0.079443,
0,
0.009098
],
[
0.050879,
0.069396,
0.046077
],
[
-0.003224,
-0.026301,
0.003341
],
[
0.050879,
-0.069396,
0.046077
],
[
-0.003224,
0.026301,
0.003341
],
[
0.007438,
0.030671,
0.014722
],
[
0.011029,
-0.015192,
0.002158
],
[
0.007438,
-0.030671,
0.014722
],
[
0.011029,
0.015192,
0.002158
],
[
-0.03411,
-0.040945,
-0.038025
],
[
0.021858,
0.052562,
-0.004207
],
[
-0.03411,
0.040945,
-0.038025
],
[
0.021858,
-0.052562,
-0.004207
],
[
-0.004005,
0.006574,
-0.005193
],
[
-0.011446,
0.004003,
0.007845
],
[
-0.004005,
-0.006574,
-0.005193
],
[
-0.011446,
-0.004003,
0.007845
],
[
-0.089123,
0,
0.08467
],
[
0.034613,
0,
0.004658
],
[
-0.008676,
0.018436,
-0.013921
],
[
-0.018501,
0.008775,
0.009873
],
[
-0.011692,
0,
0.001463
],
[
0.012236,
0,
0.006649
],
[
-0.008676,
-0.018436,
-0.013921
],
[
-0.018501,
-0.008775,
0.009873
],
[
0.099582,
0,
0.042783
],
[
-0.030971,
0,
0.00246
],
[
-0.012231,
0.014902,
0.000468
],
[
0.025711,
-0.027499,
0.008256
],
[
-0.066002,
0,
-0.012142
],
[
0.039111,
0,
0.0036
],
[
-0.012231,
-0.014902,
0.000468
],
[
0.025711,
0.027499,
0.008256
],
[
-0.087224,
0,
-0.09833
],
[
-0.013333,
0,
0.008008
],
[
-0.008525,
-0.012723,
0.008177
],
[
-0.001822,
-0.006879,
-0.019135
],
[
-0.00029,
0,
0.002789
],
[
-0.000003,
0,
-0.023382
],
[
-0.008525,
0.012723,
0.008177
],
[
-0.001822,
0.006879,
-0.019135
],
[
0.012211,
0,
0.017042
],
[
-0.034132,
0,
0.024765
],
[
0.004706,
-0.004069,
-0.041154
],
[
0.003972,
0.024853,
0.012095
],
[
-0.010105,
0,
0.019977
],
[
-0.009485,
0,
0.011999
],
[
0.004706,
0.004069,
-0.041154
],
[
0.003972,
-0.024853,
0.012095
],
[
0.016295,
-0.005896,
-0.018212
],
[
0.008313,
-0.015784,
0.022054
],
[
0.016295,
0.005896,
-0.018212
],
[
0.008313,
0.015784,
0.022054
],
[
-0.008151,
-0.000535,
-0.012224
],
[
0.000719,
-0.01045,
-0.006353
],
[
-0.008151,
0.000535,
-0.012224
],
[
0.000719,
0.01045,
-0.006353
],
[
-0.004389,
0.026326,
-0.010981
],
[
0.00808,
-0.002892,
-0.037674
],
[
-0.004389,
-0.026326,
-0.010981
],
[
0.00808,
0.002892,
-0.037674
],
[
0.015128,
0.02544,
0.006324
],
[
-0.021464,
0.001008,
0.01264
],
[
0.015128,
-0.02544,
0.006324
],
[
-0.021464,
-0.001008,
0.01264
]
] |
[
[
0.18926,
0,
0.22036
],
[
0,
1.63803,
0
],
[
0.22036,
0,
14.75998
]
] | true
| null | null | null | null | null | 0.131441
| 0.034822
| null |
CO_5475443197929485747221415
|
5475443197929485747221415523022476034399625988974974234499029607703633238141755987384292147886193179901929465309954283971370682550181054145240959902576493
|
7924425972407929253604598870331603827819603024061706633890450123855496456167946949418434805001106344552464906313786623627710295879797943891207137671117739
|
[
[
9.204182867,
0,
0
],
[
0,
10.508954529,
0
],
[
0,
0,
10.258
]
] |
[
[
0.94772,
1.31362,
3.82342
],
[
-0.0783,
-0.12016,
-0.33433
],
[
4.64361,
-0.01316,
0.05537
],
[
-0.0783,
2.7474,
-0.33433
],
[
4.64361,
2.6404,
0.05537
],
[
-0.01131,
5.28481,
0.00554
],
[
4.58553,
5.26588,
0.0338
],
[
-0.01131,
7.85138,
0.00554
],
[
4.58553,
7.87031,
0.0338
],
[
-0.06766,
-0.08997,
5.61493
],
[
4.62345,
-0.01965,
5.07571
],
[
-0.06766,
2.71721,
5.61493
],
[
4.62345,
2.64689,
5.07571
],
[
0.01269,
5.26544,
5.12602
],
[
4.58567,
5.25383,
5.1336
],
[
0.01269,
7.87075,
5.12602
],
[
4.58567,
7.88236,
5.1336
],
[
2.43069,
1.31362,
-0.24534
],
[
6.91329,
1.31362,
0.07486
],
[
2.29024,
3.93442,
0.0972
],
[
6.87197,
3.97323,
0.02526
],
[
2.30202,
6.5681,
0.00751
],
[
6.88454,
6.5681,
0.0295
],
[
2.29024,
9.20177,
0.0972
],
[
6.87197,
9.16297,
0.02526
],
[
2.48613,
1.31362,
5.73043
],
[
6.94842,
1.31362,
5.08405
],
[
2.28182,
3.88618,
5.07349
],
[
6.89165,
3.96224,
5.09289
],
[
2.31179,
6.5681,
5.16946
],
[
6.89386,
6.5681,
5.1342
],
[
2.28182,
9.25002,
5.07349
],
[
6.89165,
9.17395,
5.09289
],
[
0.661,
1.31362,
1.54372
],
[
5.35327,
1.31362,
2.57722
],
[
0.75472,
3.9051,
2.57544
],
[
5.36618,
3.95613,
2.59307
],
[
0.77279,
6.5681,
2.56395
],
[
5.37545,
6.5681,
2.60749
],
[
0.75472,
9.23109,
2.57544
],
[
5.36618,
9.18006,
2.59307
],
[
0.76443,
1.31362,
7.79005
],
[
5.33662,
1.31362,
7.56881
],
[
0.80966,
4.00292,
7.76958
],
[
5.3669,
3.96355,
7.68157
],
[
0.76767,
6.5681,
7.67469
],
[
5.37986,
6.5681,
7.69913
],
[
0.80966,
9.13328,
7.76958
],
[
5.3669,
9.17264,
7.68157
],
[
3.04436,
0.01095,
2.53228
],
[
7.68319,
0.00855,
2.59608
],
[
3.04436,
2.61629,
2.53228
],
[
7.68319,
2.61869,
2.59608
],
[
3.05469,
5.2567,
2.5964
],
[
7.69143,
5.24819,
2.582
],
[
3.05469,
7.8795,
2.5964
],
[
7.69143,
7.888,
2.582
],
[
3.11781,
-0.08272,
7.86117
],
[
7.5688,
-0.00427,
7.77545
],
[
3.11781,
2.70996,
7.86117
],
[
7.5688,
2.63151,
7.77545
],
[
3.08713,
5.27852,
7.69207
],
[
7.66694,
5.26331,
7.66876
],
[
3.08713,
7.85768,
7.69207
],
[
7.66694,
7.87289,
7.66876
]
] |
[
true,
true,
true
] |
Zn65
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 65
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11693"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4938089035224746585827141
|
4938089035224746585827141945969368213903862625802055953868800818253524529062791220595047050778218097812652921528425333316948715361056924071079617978300088
| 2025-04-16T16:57:33
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.485249
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.75357,
0,
0
],
[
0,
-1.75357,
0
],
[
0,
0,
-1.75438
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3489739650432466079680869
|
3489739650432466079680869681586379279844052004235962458931678609353043933513031813437494375111710760104559122561346617755009432840478927155683919942918586
|
3489739650432466079680869681586379279844052004235962458931678609353043933513031813437494375111710760104559122561346617755009432840478927155683919942918586
|
[
[
2.96,
0,
0
],
[
1.48,
2.563435195,
0
],
[
0,
0,
4.72
]
] |
[
[
0,
0,
0
],
[
1.48,
0.85448,
2.36
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4277"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4938877439064078417492334
|
4938877439064078417492334126474207624328340231845662425017405849490590367133733012365165967639785514944276158748625450930575083894124211236941978213409249
| 2025-04-16T18:53:17
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699625
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.16158,
0,
0
],
[
0,
-0.16158,
0
],
[
0,
0,
0.01749
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1227490024573343562372409
|
12274900245733435623724095824193952755824867083702322111112840157781809992473446493276230406268780397175608403398606687048748828464537590320951260825684720
|
12274900245733435623724095824193952755824867083702322111112840157781809992473446493276230406268780397175608403398606687048748828464537590320951260825684720
|
[
[
2.642,
0,
0
],
[
1.321,
2.288039117,
0
],
[
0,
0,
5.107
]
] |
[
[
0,
0,
0
],
[
1.321,
0.76268,
2.5535
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2864"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4933400563432777408203752
|
4933400563432777408203752888064609668346054133651945513864069329759743987231140886519894673265394935804224614335648938891714569109556615098449542855185986
| 2025-04-16T17:56:50
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699957
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03064,
0,
0
],
[
0,
-0.03064,
0
],
[
0,
0,
0.0093
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9302683352885931211646632
|
930268335288593121164663296544255675542981658856265994150098796669596560722365211820293570863886977138036552930858544702501012086177824336388671150723605
|
930268335288593121164663296544255675542981658856265994150098796669596560722365211820293570863886977138036552930858544702501012086177824336388671150723605
|
[
[
2.635,
0,
0
],
[
1.3175,
2.281976939,
0
],
[
0,
0,
5.109
]
] |
[
[
0,
0,
0
],
[
1.3175,
0.76066,
2.5545
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1027"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4935285097275873891582561
|
4935285097275873891582561923097306368756329573179728486848842966264141330870910615475856517517533198635792138689822145603443462218218445684315157937126503
| 2025-04-17T18:48:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -1.317955
|
[
[
0,
0,
0
]
] |
[
[
0.04653,
0,
0
],
[
0,
0.04653,
0
],
[
0,
0,
0.04653
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1157811851274376334737225
|
11578118512743763347372250201789262258373821880244327073319113661828124067597683102914099091755095732395711127192498188842894676963715811922967382602493365
|
11578118512743763347372250201789262258373821880244327073319113661828124067597683102914099091755095732395711127192498188842894676963715811922967382602493365
|
[
[
0,
1.96,
1.96
],
[
1.96,
0,
1.96
],
[
1.96,
1.96,
0
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Zn
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_647",
"zn_mtp_cms2023_11729"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4934844840123903153616831
|
4934844840123903153616831363626296970057808350138328405257136956843703755192763445376859440236228148522333054823333813471946214459619703456907803917544954
| 2025-04-16T16:07:38
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699883
|
[
[
-0.000372,
-0.000001,
0
],
[
0.000372,
0.000001,
0
]
] |
[
[
-0.04106,
-0.041,
0
],
[
-0.041,
-0.04098,
0
],
[
0,
0,
-0.11404
]
] | true
| null | null | null | null | null | 0.000372
| 0.000372
| null |
CO_1241059188920664856369496
|
124105918892066485636949662901893836260972321606786416669601151620880422114460832892743487974458263532618263073205935874861094072650659643302259765122848
|
124105918892066485636949662901893836260972321606786416669601151620880422114460832892743487974458263532618263073205935874861094072650659643302259765122848
|
[
[
2.636,
0.002636,
0
],
[
1.320282843,
2.284160964,
0
],
[
0,
0,
5.129
]
] |
[
[
0,
0,
0
],
[
1.31876,
0.76227,
2.5645
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2473"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4936180507327321230337025
|
4936180507327321230337025901777531133160580596289924359337264452744989456203539865033220567472931306819021157654476230002724108096739364860567637330942658
| 2025-04-16T17:42:15
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -40.669065
|
[
[
0.000689,
0,
0.061618
],
[
-0.00026,
0,
-0.24878
],
[
0.000756,
0,
0.079149
],
[
0.000362,
0,
-0.14056
],
[
-0.00146,
0,
0.125317
],
[
0.001637,
0,
-0.004928
],
[
-0.001944,
0,
0.033698
],
[
-0.00097,
0,
-0.027794
],
[
-0.000778,
0,
-0.013634
],
[
-0.003622,
0,
-0.13075
],
[
-0.011406,
0,
-0.043037
],
[
-0.001556,
0,
-0.553783
],
[
-0.034931,
0,
0.081232
],
[
-0.017268,
0,
0.050356
],
[
-0.107499,
0,
0.168044
],
[
-0.415914,
0,
-0.106489
],
[
0.415914,
0,
0.106489
],
[
0.107499,
0,
-0.168044
],
[
0.017268,
0,
-0.050356
],
[
0.034931,
0,
-0.081232
],
[
0.001556,
0,
0.553783
],
[
0.011406,
0,
0.043037
],
[
0.003622,
0,
0.13075
],
[
0.000778,
0,
0.013634
],
[
0.00097,
0,
0.027794
],
[
0.001944,
0,
-0.033698
],
[
-0.001637,
0,
0.004928
],
[
0.00146,
0,
-0.125317
],
[
-0.000362,
0,
0.14056
],
[
-0.000756,
0,
-0.079149
],
[
0.00026,
0,
0.24878
],
[
-0.000689,
0,
-0.061618
]
] |
[
[
-0.37414,
0,
1.8671
],
[
0,
-7.20335,
0
],
[
1.8671,
0,
11.38322
]
] | true
| null | null | null | null | null | 0.553785
| 0.139715
| null |
CO_4085548423646673156578230
|
4085548423646673156578230455555579018952646761445787125905333095277782159717483242419596053849222824261155119839175453160134742216687088033515386155116563
|
2765566539404894771615512590607893429711178471737668448807729658308207779877040017629031573378764353574637689993535624979942590085221744147982830099007625
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
-0.00332
],
[
1.318,
2.5645,
0.67998
],
[
1.318,
0,
2.33299
],
[
0,
2.5645,
3.0434
],
[
0,
0,
4.58492
],
[
1.318,
2.5645,
5.31859
],
[
1.318,
0,
6.85519
],
[
0,
2.5645,
7.60912
],
[
0,
0,
9.12985
],
[
1.318,
2.5645,
9.88644
],
[
1.318,
0,
11.4072
],
[
0,
2.5645,
12.12948
],
[
0,
0,
13.68696
],
[
1.318,
2.5645,
14.23532
],
[
1.318,
0,
16.04875
],
[
0,
2.5645,
16.35324
],
[
0.5272,
2.5645,
18.65035
],
[
1.8452,
0,
18.95484
],
[
1.8452,
2.5645,
20.76827
],
[
0.5272,
0,
21.31663
],
[
0.5272,
2.5645,
22.87411
],
[
1.8452,
0,
23.59639
],
[
1.8452,
2.5645,
25.11715
],
[
0.5272,
0,
25.87375
],
[
0.5272,
2.5645,
27.39447
],
[
1.8452,
0,
28.1484
],
[
1.8452,
2.5645,
29.685
],
[
0.5272,
0,
30.41868
],
[
0.5272,
2.5645,
31.9602
],
[
1.8452,
0,
32.6706
],
[
1.8452,
2.5645,
34.32361
],
[
0.5272,
0,
35.00691
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1702"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4939008246363055790684695
|
4939008246363055790684695619375098113042811922894656153700297342292611717706778653559362285851430125403556198713002199744282737551899529681612135122313933
| 2025-04-16T16:42:03
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.553124
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.44124,
0,
0
],
[
0,
-1.44124,
0
],
[
0,
0,
-1.35074
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1199516117271826580909072
|
1199516117271826580909072419052987639282383387943323773613950562794997850945385143874186548897015914478914619769318948523601429440711664557691686488624190
|
1199516117271826580909072419052987639282383387943323773613950562794997850945385143874186548897015914478914619769318948523601429440711664557691686488624190
|
[
[
2.98,
0,
0
],
[
1.49,
2.580755703,
0
],
[
0,
0,
4.46
]
] |
[
[
0,
0,
0
],
[
1.49,
0.86025,
2.23
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_6895"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4930138898137339106934670
|
4930138898137339106934670498602070245882405403935636803372588273156680984239308659560894901059187394361867890151472156616747388855669711278773687604514943
| 2025-04-16T17:54:28
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -77.952578
|
[
[
-0.416501,
-0.593821,
0.718378
],
[
0.028262,
-0.152155,
0.052197
],
[
0.028563,
-0.779915,
0.269801
],
[
0.507057,
0.055004,
0.354645
],
[
0.598031,
0.718211,
-0.106685
],
[
-1.097659,
-1.441247,
-1.120914
],
[
-0.749702,
0.14399,
0.183305
],
[
0.121719,
1.423346,
0.787877
],
[
-0.219052,
-0.310031,
1.090447
],
[
0.560274,
0.640758,
0.006674
],
[
1.803934,
-0.838951,
0.314639
],
[
0.572754,
0.11775,
-0.381715
],
[
0.067154,
0.142439,
0.180753
],
[
-0.979193,
-0.611767,
0.148077
],
[
-0.18499,
0.405193,
-0.05489
],
[
-1.910576,
0.357894,
0.314692
],
[
0.467819,
0.011743,
0.884215
],
[
-0.57596,
-0.109899,
-0.120632
],
[
-0.240327,
-0.248171,
-0.124788
],
[
-0.306724,
-0.728602,
-0.31075
],
[
0.089029,
0.229932,
0.072769
],
[
0.776357,
-0.288448,
-0.418395
],
[
0.551245,
0.370346,
-0.37522
],
[
-0.291182,
0.750494,
-0.112721
],
[
-0.055414,
-0.566838,
-0.587709
],
[
-1.226237,
-1.631335,
0.333599
],
[
-0.002637,
1.165304,
-0.85826
],
[
-1.944932,
1.271541,
-0.205353
],
[
0.390178,
-0.150994,
-0.004718
],
[
1.405809,
-0.346969,
-0.15552
],
[
-1.068313,
-1.153148,
-0.146206
],
[
1.372262,
0.220642,
-0.422065
],
[
0.597855,
0.526621,
-1.035771
],
[
0.751765,
-0.146276,
-0.274712
],
[
-0.492311,
-1.051285,
-0.282672
],
[
0.344663,
-0.22385,
0.013315
],
[
0.474131,
1.06971,
-0.297695
],
[
0.447811,
0.587559,
0.999311
],
[
-0.811772,
-0.435283,
1.133727
],
[
-0.697827,
-0.688031,
-0.185615
],
[
-0.478809,
-0.187974,
-0.760231
],
[
-0.635336,
-0.204577,
0.039016
],
[
-0.295615,
0.771926,
0.454322
],
[
-0.458693,
-0.142917,
0.014601
],
[
-0.000104,
0.149066,
-0.108758
],
[
0.010856,
0.371793,
0.033727
],
[
-0.973908,
-0.44832,
-0.549615
],
[
-1.030121,
0.070234,
0.557323
],
[
0.641611,
-1.770198,
-0.532715
],
[
0.071414,
-0.000892,
-0.022613
],
[
-0.311834,
2.248029,
0.594687
],
[
-0.239666,
0.064163,
-0.067127
],
[
0.400201,
0.037778,
0.121818
],
[
0.405608,
0.112438,
0.626131
],
[
-0.309693,
0.405117,
0.163375
],
[
0.216671,
0.432938,
-0.205761
],
[
1.138349,
0.8444,
0.046413
],
[
0.822539,
0.271213,
0.011907
],
[
0.103637,
-0.117251,
0.114573
],
[
0.257956,
0.054783,
0.109784
],
[
-0.263499,
-0.141021,
0.203773
],
[
1.138064,
0.361929,
-0.042897
],
[
-0.049072,
-0.835744,
-0.892049
],
[
1.153761,
-0.052388,
-0.181026
]
] |
[
[
25.71457,
2.73608,
-2.30738
],
[
2.73608,
23.76309,
2.32531
],
[
-2.30738,
2.32531,
28.96481
]
] | true
| null | null | null | null | null | 2.346173
| 0.968319
| null |
CO_6472154980482926641529050
|
6472154980482926641529050860342263455955920450771755839938211303445494618851346858664330484856311130115313645600860023433454714947743948889027099508171317
|
4021226076018521229957894768046868497342794126531704945833265841921331630108821133692404954025962151212228970020431351331497602669198070106165967291356299
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
9.04777,
0.11615,
9.75759
],
[
4.67837,
0.11257,
0.07273
],
[
8.98317,
2.96886,
0.00712
],
[
4.3523,
2.70124,
0.25844
],
[
8.839,
5.34887,
9.98153
],
[
4.49068,
5.63538,
10.15491
],
[
0.29742,
7.85715,
9.57419
],
[
4.59134,
7.99411,
10.22145
],
[
0.10619,
0.48247,
4.67202
],
[
4.3281,
0.52881,
5.13666
],
[
8.91157,
3.12055,
5.2091
],
[
4.54917,
3.03182,
5.87891
],
[
8.91123,
5.71289,
5.34729
],
[
4.73289,
5.56959,
4.53312
],
[
9.10906,
8.28208,
5.00009
],
[
4.65248,
8.0533,
5.15152
],
[
2.06523,
1.50458,
0.03046
],
[
7.02544,
1.31909,
0.41221
],
[
2.19713,
4.14353,
10.1874
],
[
6.63783,
4.29098,
0.26495
],
[
2.06994,
6.5637,
0.52258
],
[
6.67375,
6.86236,
9.66105
],
[
2.34307,
9.45528,
10.18173
],
[
7.27285,
9.03626,
0.36054
],
[
2.1,
1.63678,
5.904
],
[
6.89147,
1.85554,
4.9299
],
[
2.28615,
3.98466,
5.4705
],
[
6.94109,
4.23907,
5.06479
],
[
2.18152,
6.94271,
5.27733
],
[
6.65351,
7.10388,
4.4883
],
[
2.39452,
9.72294,
5.05061
],
[
6.35041,
9.75365,
5.25318
],
[
0.57812,
0.89233,
2.33574
],
[
5.22761,
1.22494,
2.62545
],
[
1.07141,
3.75786,
3.05692
],
[
5.2012,
3.72432,
2.79816
],
[
0.74815,
6.14412,
3.01771
],
[
5.47359,
6.2276,
1.95643
],
[
0.95026,
8.7298,
1.69323
],
[
5.49747,
9.2378,
2.48403
],
[
1.02938,
1.30083,
8.07864
],
[
5.54069,
1.15761,
7.93362
],
[
0.82009,
3.69377,
7.56201
],
[
5.43928,
3.77023,
8.31067
],
[
0.74697,
6.37233,
7.62812
],
[
5.22001,
6.17513,
7.08758
],
[
0.95355,
9.28811,
7.5694
],
[
5.45763,
8.99721,
7.61087
],
[
2.83344,
10.30293,
2.42303
],
[
7.72106,
10.09037,
2.89826
],
[
2.9306,
1.88072,
3.12842
],
[
7.78743,
2.47733,
2.60828
],
[
3.0403,
4.9898,
2.35627
],
[
7.72166,
4.94883,
2.32764
],
[
3.38138,
7.59075,
2.77004
],
[
7.82265,
7.45438,
2.28795
],
[
3.14701,
10.20361,
7.55282
],
[
7.58819,
10.24043,
7.53598
],
[
3.22182,
2.58224,
8.09118
],
[
7.68289,
2.37548,
7.70789
],
[
3.05974,
5.24884,
7.6627
],
[
7.38299,
4.98804,
7.66338
],
[
3.00899,
7.82764,
8.36879
],
[
7.34132,
7.58178,
7.10862
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1870"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003289593860198585423371
|
10032895938601985854233714276185456172937293738061259505111102393939443542453645045769098704875540351107916096914171923463354132835339090297648087272028423
| 2025-04-16T15:41:31
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -42.492838
|
[
[
-0.000962,
0,
0.008294
],
[
-0.000962,
0,
0.008294
],
[
0.00056,
0,
0.000087
],
[
0.00056,
0,
0.000087
],
[
-0.000698,
0,
0.006881
],
[
-0.000698,
0,
0.006881
],
[
0.000335,
0,
0.014901
],
[
0.000335,
0,
0.014901
],
[
-0.000492,
0,
0.006795
],
[
-0.000492,
0,
0.006795
],
[
0.000992,
0,
-0.006022
],
[
0.000992,
0,
-0.006022
],
[
-0.0013,
0,
-0.003753
],
[
-0.0013,
0,
-0.003753
],
[
0.001534,
0,
0.000233
],
[
0.001534,
0,
0.000233
],
[
-0.001534,
0,
-0.000233
],
[
-0.001534,
0,
-0.000233
],
[
0.0013,
0,
0.003753
],
[
0.0013,
0,
0.003753
],
[
-0.000992,
0,
0.006022
],
[
-0.000992,
0,
0.006022
],
[
0.000492,
0,
-0.006795
],
[
0.000492,
0,
-0.006795
],
[
-0.000335,
0,
-0.014901
],
[
-0.000335,
0,
-0.014901
],
[
0.000698,
0,
-0.006881
],
[
0.000698,
0,
-0.006881
],
[
-0.00056,
0,
-0.000087
],
[
-0.00056,
0,
-0.000087
],
[
0.000962,
0,
-0.008294
],
[
0.000962,
0,
-0.008294
]
] |
[
[
0.58854,
0,
0.02019
],
[
0,
-1.35474,
0
],
[
0.02019,
0,
-2.47021
]
] | true
| null | null | null | null | null | 0.014905
| 0.006147
| null |
CO_1827191538422869774369775
|
1827191538422869774369775238846246158437174512526561021060937964748921089698417584281560166021862745012596777353129558894759104676205010225002847626229320
|
3533678051167438176737542629711889329397099865609094025831572044599464152397749732462455316137190797133992465141782970009334817777021821468502414346947454
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
53.032
]
] |
[
[
0,
0,
0.11384
],
[
2.28284,
1.318,
0.11384
],
[
0.76095,
1.318,
2.6322
],
[
3.04379,
0,
2.6322
],
[
0,
0,
5.11773
],
[
2.28284,
1.318,
5.11773
],
[
0.76095,
1.318,
7.65205
],
[
3.04379,
0,
7.65205
],
[
0,
0,
10.25823
],
[
2.28284,
1.318,
10.25823
],
[
0.76095,
1.318,
12.84131
],
[
3.04379,
0,
12.84131
],
[
0,
0,
15.39332
],
[
2.28284,
1.318,
15.39332
],
[
0.76095,
1.318,
17.94908
],
[
3.04379,
0,
17.94908
],
[
0,
0,
20.51842
],
[
2.28284,
1.318,
20.51842
],
[
0.76095,
1.318,
23.07418
],
[
3.04379,
0,
23.07418
],
[
0,
0,
25.62619
],
[
2.28284,
1.318,
25.62619
],
[
0.76095,
1.318,
28.20927
],
[
3.04379,
0,
28.20927
],
[
0,
0,
30.81545
],
[
2.28284,
1.318,
30.81545
],
[
0.76095,
1.318,
33.34977
],
[
3.04379,
0,
33.34977
],
[
0,
0,
35.8353
],
[
2.28284,
1.318,
35.8353
],
[
0.76095,
1.318,
38.35366
],
[
3.04379,
0,
38.35366
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7875",
"zn_mtp_cms2023_1139",
"zn_mtp_cms2023_9317"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003560534478535281256114
|
10035605344785352812561147617511024072211283491673394783487100058773083337369824699845769981053232528210547876997878961670522896562742692680515390963268120
| 2025-04-16T20:16:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -80.995383
|
[
[
-1.13363,
0.905103,
0.304439
],
[
0.247514,
0.129713,
0.053888
],
[
-0.213781,
-0.008249,
0.773597
],
[
-0.092812,
-0.006637,
-0.39831
],
[
-0.960847,
-0.431461,
0.086955
],
[
-0.642473,
0.086961,
0.253137
],
[
0.449426,
-0.075954,
-0.047917
],
[
-0.443044,
-0.617605,
-0.2654
],
[
-0.428603,
-0.122623,
0.036898
],
[
-0.101573,
0.102265,
0.12353
],
[
0.883742,
-0.786501,
0.046849
],
[
0.207858,
0.130552,
-0.150826
],
[
-0.348526,
0.424592,
-0.680579
],
[
-1.180197,
0.060613,
0.105676
],
[
0.939226,
0.662955,
0.189897
],
[
-0.229935,
0.000968,
0.109271
],
[
0.114902,
0.239637,
0.298233
],
[
0.430713,
0.573936,
-0.030738
],
[
0.266234,
-0.212706,
-0.256964
],
[
-0.07848,
-0.058722,
0.053263
],
[
0.682045,
0.184172,
-0.068806
],
[
0.423,
0.015107,
0.025531
],
[
0.10203,
0.51551,
0.326624
],
[
0.006512,
-0.23604,
-0.005992
],
[
-0.110065,
0.14102,
-0.156189
],
[
-0.109517,
0.448564,
-0.037219
],
[
-0.047598,
-0.805087,
-0.88468
],
[
-0.527462,
-0.505403,
0.210289
],
[
-0.246592,
-0.546735,
0.235276
],
[
-0.545513,
0.078188,
0.211568
],
[
0.164237,
0.104312,
0.046297
],
[
0.199849,
0.595214,
-0.08145
],
[
1.283224,
1.256568,
0.172576
],
[
0.148619,
0.181446,
0.279987
],
[
0.346892,
-0.025899,
-0.098923
],
[
0.661817,
0.254204,
0.443487
],
[
-0.764755,
0.132425,
-0.235321
],
[
0.047088,
0.501355,
-0.290522
],
[
0.977756,
-1.212709,
0.341757
],
[
0.119984,
0.501574,
0.196151
],
[
0.059736,
-0.547988,
-0.775771
],
[
-0.641956,
0.211331,
0.070322
],
[
-0.306559,
-0.659343,
0.769141
],
[
0.93809,
-0.047741,
-0.162341
],
[
0.134238,
-0.294759,
-0.230567
],
[
0.0896,
-0.379445,
0.16358
],
[
0.415349,
-0.139164,
-0.712726
],
[
-0.364581,
0.584843,
0.084106
],
[
-0.13936,
0.560013,
0.014115
],
[
-1.177138,
-0.494717,
0.055937
],
[
0.027807,
-1.069878,
0.330704
],
[
-0.332504,
0.618469,
-0.058183
],
[
0.603077,
-0.652012,
0.037155
],
[
-0.474321,
0.456601,
-0.468004
],
[
-0.21277,
-0.003417,
-0.780782
],
[
0.441081,
0.262572,
-0.007421
],
[
-0.601731,
0.052939,
-0.052858
],
[
0.336556,
0.008354,
-0.00011
],
[
-0.437217,
-0.498061,
0.052186
],
[
0.129821,
-0.41447,
0.272212
],
[
0.573451,
0.631561,
0.772018
],
[
0.13453,
-0.486561,
-0.075321
],
[
0.205336,
-0.172013,
-0.431335
],
[
0.103712,
-0.099141,
-0.098192
]
] |
[
[
19.37217,
-2.48927,
-0.11553
],
[
-2.48927,
10.96399,
0.21381
],
[
-0.11553,
0.21381,
20.95726
]
] | true
| null | null | null | null | null | 1.804275
| 0.687785
| null |
CO_1430205471030224104423668
|
143020547103022410442366808450229499438062406424807851288035966706198527305709800076389971747830214380330675152582688376203131681519120899116116747182668
|
1965407860628422067017150927965671089849376462077694331456286359875516037910311868463380773938080397726699007010513734162394272718105425584880537424245258
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
0.23889,
10.32209,
10.09251
],
[
4.42176,
10.43334,
10.02025
],
[
9.10445,
2.72166,
9.80634
],
[
4.57703,
2.56814,
10.22529
],
[
0.167,
5.29545,
0.31444
],
[
4.67166,
5.24864,
10.10953
],
[
8.91176,
7.80434,
0.27985
],
[
4.59687,
7.94734,
0.27034
],
[
0.13045,
0.09527,
5.20094
],
[
4.58452,
10.44628,
4.72052
],
[
9.0831,
2.8437,
4.92678
],
[
4.6225,
2.5555,
5.02979
],
[
0.27265,
5.39312,
5.56676
],
[
4.98502,
5.18466,
5.05194
],
[
9.08995,
7.88719,
4.88578
],
[
4.81778,
7.83731,
5.1156
],
[
2.28195,
1.24271,
9.95129
],
[
6.77288,
1.18802,
10.15762
],
[
2.27233,
3.96124,
10.0046
],
[
6.94529,
3.94344,
0.07537
],
[
2.28757,
6.44891,
0.06598
],
[
6.73012,
6.55896,
0.03878
],
[
2.22721,
8.8992,
0.04451
],
[
6.79752,
9.28792,
0.10114
],
[
2.33343,
1.39105,
5.2518
],
[
6.91159,
1.14452,
5.07547
],
[
2.52704,
4.19894,
5.36697
],
[
7.05143,
4.00199,
5.32353
],
[
2.45194,
6.80712,
5.28632
],
[
7.13476,
6.51142,
5.00786
],
[
2.2218,
9.28793,
5.50295
],
[
6.93752,
9.07492,
5.32575
],
[
0.46686,
1.118,
2.62405
],
[
5.01572,
1.14786,
2.32197
],
[
0.64657,
3.85337,
2.58719
],
[
5.06005,
3.75162,
2.22935
],
[
0.88557,
6.66331,
2.77104
],
[
5.31998,
6.23234,
2.67259
],
[
0.40927,
9.30532,
2.3174
],
[
5.31262,
8.97366,
2.49747
],
[
0.80438,
1.51711,
7.84003
],
[
5.58799,
1.42956,
7.59033
],
[
0.78635,
4.12621,
7.5337
],
[
5.12494,
4.12574,
7.79032
],
[
0.66837,
6.80118,
8.12117
],
[
5.1736,
6.72181,
7.55355
],
[
0.72226,
9.37954,
7.85332
],
[
5.44578,
9.16735,
7.5681
],
[
2.85947,
10.30506,
2.26413
],
[
7.47321,
10.53492,
2.43167
],
[
2.77405,
2.85368,
2.02595
],
[
7.44065,
2.43933,
2.46531
],
[
2.90749,
5.42035,
2.64861
],
[
7.6687,
4.93632,
2.96745
],
[
3.08977,
8.01706,
3.24565
],
[
7.47111,
7.60282,
2.54613
],
[
3.38853,
0.0969,
7.50798
],
[
7.64779,
0.10498,
7.57111
],
[
3.17996,
2.70969,
7.54183
],
[
7.59615,
2.96793,
7.58662
],
[
2.87279,
5.3977,
7.4972
],
[
7.47963,
5.57739,
7.77978
],
[
2.99343,
8.06301,
8.01353
],
[
7.59589,
8.07855,
8.0949
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7371"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003659091295770380537603
|
10036590912957703805376038613376763069884607049592302164526273343550756110709255545102278880377026970282837080840942196362233149530964817133745831659259255
| 2025-04-16T19:56:42
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699848
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0507,
0,
0
],
[
0,
-0.0507,
0
],
[
0,
0,
0.05569
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3521895161892687062152309
|
3521895161892687062152309743342822536199684696793399042680127366181418798050612125075312735419105029739851629554883292480716681261162427498145721548819441
|
3521895161892687062152309743342822536199684696793399042680127366181418798050612125075312735419105029739851629554883292480716681261162427498145721548819441
|
[
[
2.636,
0,
0
],
[
1.318,
2.282842964,
0
],
[
0,
0,
5.101
]
] |
[
[
0,
0,
0
],
[
1.318,
0.76095,
2.5505
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7293"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1003719382301052151682779
|
10037193823010521516827793412909715802423167194729938962860465142654920856198907875435116130088048774927367039251037853998395057555090079274343493742039340
| 2025-04-16T21:43:16
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.665011
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0135,
0,
0
],
[
0,
0.0135,
0
],
[
0,
0,
0.06334
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4268645744951319942621102
|
4268645744951319942621102353460836934288090548043829904418774197996794750700362812591976831408428449506114106951527943689987818695367085635325223358185532
|
4268645744951319942621102353460836934288090548043829904418774197996794750700362812591976831408428449506114106951527943689987818695367085635325223358185532
|
[
[
2.759,
0,
0
],
[
1.3795,
2.389364089,
0
],
[
0,
0,
4.505428134
]
] |
[
[
0,
0,
0
],
[
1.3795,
0.79645,
2.25271
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2669"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004140962218430836105709
|
10041409622184308361057093870451520744796762888192823139375366462962868224260822632369048379013026133218861048282103032333063233009635608132348991644588677
| 2025-04-17T18:48:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.290522
|
[
[
0.000404,
0,
0.005728
],
[
-0.000416,
0,
0.017093
],
[
-0.000545,
0,
-0.010944
],
[
0.000077,
0,
-0.007096
],
[
-0.001199,
0,
-0.012305
],
[
-0.000334,
0,
-0.045574
],
[
0.000127,
0,
0.010656
],
[
-0.00168,
0,
0.0087
],
[
0.000188,
0,
-0.061556
],
[
0.000883,
0,
0.024725
],
[
-0.003103,
0,
0.011295
],
[
0.006373,
0,
0.014
],
[
-0.003159,
0,
-0.021168
],
[
0.010503,
0,
-0.009465
],
[
0.072094,
0,
0.004627
],
[
0.105949,
0,
0.045007
],
[
-0.105949,
0,
-0.045007
],
[
-0.072094,
0,
-0.004627
],
[
-0.010503,
0,
0.009465
],
[
0.003159,
0,
0.021168
],
[
-0.006373,
0,
-0.014
],
[
0.003103,
0,
-0.011295
],
[
-0.000883,
0,
-0.024725
],
[
-0.000188,
0,
0.061556
],
[
0.00168,
0,
-0.0087
],
[
-0.000127,
0,
-0.010656
],
[
0.000334,
0,
0.045574
],
[
0.001199,
0,
0.012305
],
[
-0.000077,
0,
0.007096
],
[
0.000545,
0,
0.010944
],
[
0.000416,
0,
-0.017093
],
[
-0.000404,
0,
-0.005728
]
] |
[
[
-1.71679,
0,
-0.43978
],
[
0,
-8.14302,
0
],
[
-0.43978,
0,
0.5736
]
] | true
| null | null | null | null | null | 0.115112
| 0.028415
| null |
CO_5823821131815798977447626
|
5823821131815798977447626051185853598547354918865118157927439783226107281924753017727483463873267549603910530197837593584221085205903861340362152747334800
|
788348077508527372573429990567260703046595788844741877500808100695288926115031981787167078669295110237674956282492655835158468829367635538573759707274595
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
-0.01894
],
[
1.318,
2.5645,
0.20961
],
[
1.318,
0,
2.33008
],
[
0,
2.5645,
2.69925
],
[
0,
0,
4.58481
],
[
1.318,
2.5645,
5.07403
],
[
1.318,
0,
6.82892
],
[
0,
2.5645,
7.4078
],
[
0,
0,
9.08586
],
[
1.318,
2.5645,
9.7152
],
[
1.318,
0,
11.33217
],
[
0,
2.5645,
12.0241
],
[
0,
0,
13.58339
],
[
1.318,
2.5645,
14.33067
],
[
1.318,
0,
15.83847
],
[
0,
2.5645,
16.63846
],
[
1.0544,
0,
18.36513
],
[
2.3724,
2.5645,
19.16512
],
[
2.3724,
0,
20.67292
],
[
1.0544,
2.5645,
21.4202
],
[
1.0544,
0,
22.9795
],
[
2.3724,
2.5645,
23.67143
],
[
2.3724,
0,
25.2884
],
[
1.0544,
2.5645,
25.91773
],
[
1.0544,
0,
27.59579
],
[
2.3724,
2.5645,
28.17467
],
[
2.3724,
0,
29.92956
],
[
1.0544,
2.5645,
30.41878
],
[
1.0544,
0,
32.30435
],
[
2.3724,
2.5645,
32.67351
],
[
2.3724,
0,
34.79398
],
[
1.0544,
2.5645,
35.02253
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_262"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004961552146658224935982
|
10049615521466582249359829249519517178513656216444943391015470308323782363261712358098328106708997558182396468316244187586772322930894747481701654503356502
| 2025-04-16T21:22:14
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.571346
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.87534,
0,
0
],
[
0,
1.87534,
0
],
[
0,
0,
1.32347
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1214823958076018979529855
|
12148239580760189795298550799653221765027535641412846519830978509388103890276375219296217830843600588976218084365532082857032746240385068676736821301279670
|
12148239580760189795298550799653221765027535641412846519830978509388103890276375219296217830843600588976218084365532082857032746240385068676736821301279670
|
[
[
2.62,
0,
0
],
[
1.31,
2.268986558,
0
],
[
0,
0,
4.54
]
] |
[
[
0,
0,
0
],
[
1.31,
0.75633,
2.27
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5349"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005079979926562188222344
|
10050799799265621882223448994325178255811036290948125128362231787958487298774123600607717424122197353255195495886003453178682291732822543952296241853709674
| 2025-04-16T17:41:42
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -53.595231
|
[
[
-0.007143,
-0.013094,
0.004928
],
[
0.007143,
-0.013094,
0.004928
],
[
0.013695,
0.006961,
0.016263
],
[
-0.013695,
0.006961,
0.016263
],
[
0.011727,
-0.004446,
0.014558
],
[
-0.011727,
-0.004446,
0.014558
],
[
-0.004791,
-0.004096,
0.010531
],
[
0.004791,
-0.004096,
0.010531
],
[
0.010261,
0.005249,
0.006479
],
[
-0.010261,
0.005249,
0.006479
],
[
0.01149,
-0.002531,
0.001338
],
[
-0.01149,
-0.002531,
0.001338
],
[
-0.011432,
0.007004,
0.019475
],
[
0.011432,
0.007004,
0.019475
],
[
0.010644,
0.012258,
0.005549
],
[
-0.010644,
0.012258,
0.005549
],
[
-0.014896,
0.008779,
-0.010245
],
[
0.014896,
0.008779,
-0.010245
],
[
0.008355,
0.000471,
0.000739
],
[
-0.008355,
0.000471,
0.000739
],
[
0.008757,
-0.000157,
-0.000442
],
[
-0.008757,
-0.000157,
-0.000442
],
[
-0.010762,
-0.002695,
-0.002804
],
[
0.010762,
-0.002695,
-0.002804
],
[
-0.01696,
-0.008275,
0.011716
],
[
0.01696,
-0.008275,
0.011716
],
[
0.011072,
-0.012717,
-0.005542
],
[
-0.011072,
-0.012717,
-0.005542
],
[
-0.012361,
-0.005695,
-0.020025
],
[
0.012361,
-0.005695,
-0.020025
],
[
0.013144,
0.003198,
0.000653
],
[
-0.013144,
0.003198,
0.000653
],
[
-0.01242,
-0.005437,
-0.00768
],
[
0.01242,
-0.005437,
-0.00768
],
[
-0.004873,
0.002417,
-0.009176
],
[
0.004873,
0.002417,
-0.009176
],
[
0.012848,
0.004996,
-0.014941
],
[
-0.012848,
0.004996,
-0.014941
],
[
-0.013176,
-0.006105,
-0.016106
],
[
0.013176,
-0.006105,
-0.016106
],
[
-0.007553,
0.013916,
-0.005268
],
[
0.007553,
0.013916,
-0.005268
]
] |
[
[
-8.28153,
0,
0
],
[
0,
-15.46658,
0.01606
],
[
0,
0.01606,
-3.3379
]
] | true
| null | null | null | null | null | 0.024212
| 0.016515
| null |
CO_9179965253464279794977806
|
9179965253464279794977806392777645535278932627794246087456486715343581337012817891216288005080629732364075107174892490390949175626373601033015381396571217
|
5171276187160021848496125656649613727834494349614949968345286155275700074057632498241564764967782156764517332797850962588177115756682943721497901383150734
|
[
[
4.565685929,
0,
0
],
[
0,
5.766726715,
0
],
[
0,
0,
36.617164819
]
] |
[
[
-0.3675,
1.28136,
0.13043
],
[
4.17223,
4.16473,
0.13043
],
[
1.93797,
2.72143,
0.43627
],
[
1.86675,
5.60479,
0.43627
],
[
-0.00244,
2.70158,
2.39422
],
[
3.80716,
5.58494,
2.39422
],
[
2.27462,
3.55733,
3.29541
],
[
1.5301,
0.67397,
3.29541
],
[
3.77572,
1.23755,
4.63326
],
[
0.02901,
4.12091,
4.63326
],
[
2.3001,
4.76462,
5.77672
],
[
1.50462,
1.88126,
5.77672
],
[
0.0239,
5.42926,
6.95244
],
[
3.78082,
2.5459,
6.95244
],
[
2.29981,
0.16903,
8.195
],
[
1.50491,
3.05239,
8.195
],
[
0.01043,
0.86038,
9.33749
],
[
3.7943,
3.74374,
9.33749
],
[
2.29248,
1.44255,
10.55491
],
[
1.51225,
4.32591,
10.55491
],
[
0.01039,
2.09948,
11.72246
],
[
3.79433,
4.98285,
11.72246
],
[
1.51264,
-0.12667,
12.89093
],
[
2.29208,
2.75669,
12.89093
],
[
0.01075,
3.33758,
14.10746
],
[
3.79398,
0.45421,
14.10746
],
[
2.30002,
4.02734,
15.25064
],
[
1.5047,
1.14398,
15.25064
],
[
0.02398,
4.5299,
16.49456
],
[
3.78075,
1.64654,
16.49456
],
[
2.30045,
-0.5709,
17.66845
],
[
1.50428,
2.31247,
17.66845
],
[
0.03062,
0.06989,
18.81463
],
[
3.7741,
2.95326,
18.81463
],
[
2.27791,
0.64125,
20.14687
],
[
1.52682,
3.52461,
20.14687
],
[
0.0009,
1.48943,
21.0531
],
[
3.80383,
4.37279,
21.0531
],
[
1.86589,
-1.41644,
23.00958
],
[
1.93883,
1.46692,
23.00958
],
[
-0.36749,
2.90748,
23.31589
],
[
4.17221,
0.02412,
23.31589
]
] |
[
true,
true,
true
] |
Zn42
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 42
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_201"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005128850361993613026320
|
10051288503619936130263200507100476020737839779769478466492363701574500304753683328272366451051420914624841913671970188653644252431535527855957504265476742
| 2025-04-17T17:56:16
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699759
|
[
[
0.000315,
-0.000514,
0
],
[
-0.000315,
0.000514,
0
]
] |
[
[
-0.02915,
0.0357,
0
],
[
0.0357,
0.09454,
0
],
[
0,
0,
-0.02348
]
] | true
| null | null | null | null | null | 0.000603
| 0.000603
| null |
CO_9582120542088511671147206
|
9582120542088511671147206295992189325258626248590477062494020327660344060041729343222217424097419999512846969004189611623679331176828173026083325403730007
|
9582120542088511671147206295992189325258626248590477062494020327660344060041729343222217424097419999512846969004189611623679331176828173026083325403730007
|
[
[
2.636,
0,
0
],
[
1.314046,
2.275994435,
0
],
[
0,
0,
5.113613
]
] |
[
[
0,
0,
0
],
[
1.31668,
0.75866,
2.55681
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4356"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005143996661930137614346
|
10051439966619301376143467316957011559878264184168898015513055317194365405796033652252011946566292726347603935328330379742298074278808342743867728540689796
| 2025-04-16T16:06:20
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699858
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03958,
0,
0
],
[
0,
-0.03958,
0
],
[
0,
0,
-0.14108
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1066448884383731274509119
|
1066448884383731274509119883246822638427313610809335038559626565746704057446786038745052327010572241387328231460990628831427023494011660049418560611294026
|
1066448884383731274509119883246822638427313610809335038559626565746704057446786038745052327010572241387328231460990628831427023494011660049418560611294026
|
[
[
2.636,
0,
0
],
[
1.318,
2.282842964,
0
],
[
0,
0,
5.133
]
] |
[
[
0,
0,
0
],
[
1.318,
0.76095,
2.5665
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11347"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005187384704120528582546
|
10051873847041205285825462854254346186029423867362555879870711690787131541008182608229180932942833238025047694906728071676139020892196618568124728568857416
| 2025-04-16T15:43:53
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.4082
|
[
[
0.000159,
0.010879,
0.001349
],
[
0.000378,
-0.01092,
0.00186
],
[
0.000125,
0.008808,
-0.003425
],
[
0.000189,
-0.009944,
-0.018165
],
[
0.000142,
0.008216,
-0.009578
],
[
-0.000107,
-0.007185,
-0.009258
],
[
-0.001009,
0.005339,
0.006561
],
[
-0.000725,
-0.005031,
-0.013896
],
[
-0.001393,
0.001115,
-0.004587
],
[
-0.001965,
0.000245,
0.011138
],
[
-0.005517,
0.000633,
-0.004157
],
[
-0.004855,
-0.009613,
-0.016779
],
[
-0.01676,
0.008037,
-0.019058
],
[
-0.013978,
-0.020056,
0.020703
],
[
-0.060609,
-0.146386,
0.01753
],
[
-0.167033,
0.0461,
-0.005121
],
[
0.167033,
-0.0461,
0.005121
],
[
0.060609,
0.146386,
-0.01753
],
[
0.013978,
0.020056,
-0.020703
],
[
0.01676,
-0.008037,
0.019058
],
[
0.004855,
0.009613,
0.016779
],
[
0.005517,
-0.000633,
0.004157
],
[
0.001965,
-0.000245,
-0.011138
],
[
0.001393,
-0.001115,
0.004587
],
[
0.000725,
0.005031,
0.013896
],
[
0.001009,
-0.005339,
-0.006561
],
[
0.000107,
0.007185,
0.009258
],
[
-0.000142,
-0.008216,
0.009578
],
[
-0.000189,
0.009944,
0.018165
],
[
-0.000125,
-0.008808,
0.003425
],
[
-0.000378,
0.01092,
-0.00186
],
[
-0.000159,
-0.010879,
-0.001349
]
] |
[
[
-2.03676,
-0.0588,
0.93405
],
[
-0.0588,
-6.1588,
0.41917
],
[
0.93405,
0.41917,
0.46882
]
] | true
| null | null | null | null | null | 0.173354
| 0.033399
| null |
CO_5340744115263090085310331
|
534074411526309008531033134725289396838935396772941518813827109031821420512009830019920261942876428307843274642100099284741606198182472093938636273631603
|
8562415445579439692468996479961043741242637997138253553480140607491417989105575628131583644971992397002005065877703808987854566799799792944455577014263115
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.10318
],
[
1.318,
2.5645,
0.27534
],
[
1.318,
0,
2.45889
],
[
0,
2.5645,
2.72065
],
[
0,
0,
4.72933
],
[
1.318,
2.5645,
5.06032
],
[
1.318,
0,
6.99702
],
[
0,
2.5645,
7.38019
],
[
0,
0,
9.28418
],
[
1.318,
2.5645,
9.66866
],
[
1.318,
0,
11.59192
],
[
0,
2.5645,
11.94412
],
[
0,
0,
13.9283
],
[
1.318,
2.5645,
14.20094
],
[
1.318,
0,
16.29021
],
[
0,
2.5645,
16.45239
],
[
1.0544,
1.5387,
18.55121
],
[
2.3724,
4.1032,
18.71338
],
[
2.3724,
1.5387,
20.80265
],
[
1.0544,
4.1032,
21.07529
],
[
1.0544,
1.5387,
23.05947
],
[
2.3724,
4.1032,
23.41167
],
[
2.3724,
1.5387,
25.33494
],
[
1.0544,
4.1032,
25.71941
],
[
1.0544,
1.5387,
27.62341
],
[
2.3724,
4.1032,
28.00657
],
[
2.3724,
1.5387,
29.94328
],
[
1.0544,
4.1032,
30.27426
],
[
1.0544,
1.5387,
32.28294
],
[
2.3724,
4.1032,
32.54471
],
[
2.3724,
1.5387,
34.72825
],
[
1.0544,
4.1032,
34.90041
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_10626"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005236899796249236323949
|
10052368997962492363239490326550259405554512018771556429107596479619085294071975956289802643678586168241134917229184626590109554143240820494068923921661798
| 2025-04-16T21:38:17
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699792
|
[
[
0.006096,
-0.005874,
0.014669
],
[
-0.006096,
0.005874,
-0.014669
]
] |
[
[
-0.04437,
0.00239,
0.00032
],
[
0.00239,
-0.0396,
-0.00029
],
[
0.00032,
-0.00029,
-0.11437
]
] | true
| null | null | null | null | null | 0.016936
| 0.016936
| null |
CO_1263476991512794549135067
|
12634769915127945491350675058671489847593310562704855094768022521955278724503032894693507630082413499084358773603463651337850274282323917435165215268414291
|
12634769915127945491350675058671489847593310562704855094768022521955278724503032894693507630082413499084358773603463651337850274282323917435165215268414291
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
1.32067,
2.28261,
5.12734
],
[
1.33337,
0.74824,
2.57059
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_412"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005325524197593873684532
|
10053255241975938736845321259568316928818150364480337746600438817551681481470438136234144426475012391107752657763386844975382277401727437071147839956563046
| 2025-04-16T21:43:16
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.698897
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.25619,
0,
0
],
[
0,
-0.25619,
0
],
[
0,
0,
-0.13427
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5061757292927897815118867
|
5061757292927897815118867583927259587408834678139631154768227076758819242129826281855550226690600963383067118451483827756687814754642367921149885815033862
|
5061757292927897815118867583927259587408834678139631154768227076758819242129826281855550226690600963383067118451483827756687814754642367921149885815033862
|
[
[
2.647,
0,
0
],
[
1.3235,
2.292369244,
0
],
[
0,
0,
5.135
]
] |
[
[
0,
0,
0
],
[
1.3235,
0.76412,
2.5675
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_1853"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005358534746136733021986
|
10053585347461367330219869199041917850821079388677957624348935449407390463900794809520526690088027234726113968693074785458161871273088369546082597204022264
| 2025-04-16T18:41:25
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.33234
|
[
[
0.094123,
-0.232613,
-0.218205
],
[
-0.094123,
0.232613,
0.218205
]
] |
[
[
1.51598,
-2.12413,
-0.05558
],
[
-2.12413,
3.3678,
-0.0892
],
[
-0.05558,
-0.0892,
0.26322
]
] | true
| null | null | null | null | null | 0.332538
| 0.332538
| null |
CO_1105904851026489534501575
|
11059048510264895345015756865637542782129569620494461611644457557362566207984328234513178857351992989756505447688467534723889623599786410161262035544729781
|
11059048510264895345015756865637542782129569620494461611644457557362566207984328234513178857351992989756505447688467534723889623599786410161262035544729781
|
[
[
2.636,
0.34268,
0.34268
],
[
1.614769585,
2.454182964,
0.17134
],
[
0.66677,
0,
5.129
]
] |
[
[
0,
0,
0
],
[
1.75031,
0.93229,
2.73584
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_6677"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005416990818849505478686
|
10054169908188495054786867836358919723252599810307915848835931706923160331126396584381545750423313324644440342324737204977625981206465242033628812480923935
| 2025-04-16T16:09:51
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.699961
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.04381,
0,
0
],
[
0,
-0.04381,
0
],
[
0,
0,
-0.0953
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7645058916890691090742965
|
764505891689069109074296563859212363376221003557166594997338186733254935764835197565742634748637493491883082553565255052975079488455471067870464856247383
|
764505891689069109074296563859212363376221003557166594997338186733254935764835197565742634748637493491883082553565255052975079488455471067870464856247383
|
[
[
2.636,
0,
0
],
[
1.318,
2.282842964,
0
],
[
0,
0,
5.126
]
] |
[
[
0,
0,
0
],
[
1.318,
0.76095,
2.563
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11411"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005583382719843193925255
|
10055833827198431939252556561483733071853465300780635942430528390192537829353494857990352548817020653475067664345867710186073077294509789547105265103399628
| 2025-04-16T20:58:52
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.69583
|
[
[
0.040287,
-0.042703,
0.046981
],
[
-0.040287,
0.042703,
-0.046981
]
] |
[
[
-0.05238,
0.01255,
0.00656
],
[
0.01255,
-0.01089,
-0.00664
],
[
0.00656,
-0.00664,
-0.0909
]
] | true
| null | null | null | null | null | 0.075192
| 0.075192
| null |
CO_2723480594910396823906999
|
2723480594910396823906999140159887067875473000249262549664848854297273146278953363798854709744572294359662344587168816391726067113899201776235450922130956
|
6687581186068948083779328511996614201976940526424294664209734825618130848627768563457140893829684623749007965592469005450901166034065425541988209598802438
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
3.91194,
2.24107,
5.12458
],
[
1.35012,
0.62362,
2.58446
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_4190"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1005671353717092685549851
|
1005671353717092685549851561256181873101367856207116146326041592402368783833065209759394344070697893824179236416997997777031293053678145154274107427866839
| 2025-04-16T22:03:29
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -38.871436
|
[
[
-0.020099,
-0.263927,
-0.089629
],
[
0.011125,
0.258925,
-0.079451
],
[
0.012074,
0.049711,
0.073884
],
[
0.005744,
-0.048451,
0.054625
],
[
-0.014499,
-0.083902,
-0.055512
],
[
0.006015,
0.086064,
-0.052797
],
[
0.004132,
0.071908,
-0.165561
],
[
0.003372,
-0.071997,
-0.150635
],
[
-0.003464,
-0.070417,
0.049675
],
[
0.002442,
0.070264,
0.064893
],
[
-0.036154,
0.082797,
-0.138659
],
[
-0.036537,
-0.086283,
-0.118872
],
[
0.030326,
-0.175161,
0.032373
],
[
0.020801,
0.13178,
0.073002
],
[
-0.314603,
0.167839,
0.110786
],
[
-0.22332,
0.084286,
0.073543
],
[
0.314603,
-0.167839,
-0.110786
],
[
0.22332,
-0.084286,
-0.073543
],
[
-0.030326,
0.175161,
-0.032373
],
[
-0.020801,
-0.13178,
-0.073002
],
[
0.036154,
-0.082797,
0.138659
],
[
0.036537,
0.086283,
0.118872
],
[
0.003464,
0.070417,
-0.049675
],
[
-0.002442,
-0.070264,
-0.064893
],
[
-0.004132,
-0.071908,
0.165561
],
[
-0.003372,
0.071997,
0.150635
],
[
0.014499,
0.083902,
0.055512
],
[
-0.006015,
-0.086064,
0.052797
],
[
-0.012074,
-0.049711,
-0.073884
],
[
-0.005744,
0.048451,
-0.054625
],
[
0.020099,
0.263927,
0.089629
],
[
-0.011125,
-0.258925,
0.079451
]
] |
[
[
-11.44216,
0.19877,
1.34072
],
[
0.19877,
2.71756,
-0.24794
],
[
1.34072,
-0.24794,
5.68666
]
] | true
| null | null | null | null | null | 0.373388
| 0.169917
| null |
CO_7499235224322960381124204
|
7499235224322960381124204353356623958068739030852736974247313295056694069804202524281610089288898783054792385040913587780812721688691774405450379254773533
|
2538570102777241101054076440819813773976663379782550653445250340534528720279206140937819701912243801295553546436985449909216278065020938128685651502301935
|
[
[
5.129,
0,
0
],
[
0,
4.565685929,
0
],
[
0,
0,
33.088
]
] |
[
[
0,
0,
-0.22117
],
[
2.5645,
3.04379,
-0.22114
],
[
2.5645,
0.76095,
0.85238
],
[
0,
2.28284,
0.85066
],
[
0,
0,
2.37551
],
[
2.5645,
3.04379,
2.37903
],
[
2.5645,
0.76095,
3.64731
],
[
0,
2.28284,
3.63006
],
[
0,
0,
4.96705
],
[
2.5645,
3.04379,
4.96907
],
[
2.5645,
0.76095,
6.28638
],
[
0,
2.28284,
6.27104
],
[
0,
0,
7.62388
],
[
2.5645,
3.04379,
7.62615
],
[
2.5645,
0.76095,
8.81327
],
[
0,
2.28284,
8.81606
],
[
1.0258,
1.82627,
10.95673
],
[
3.5903,
0.30438,
10.95394
],
[
3.5903,
2.58722,
12.14612
],
[
1.0258,
4.10912,
12.14385
],
[
1.0258,
1.82627,
13.48362
],
[
3.5903,
0.30438,
13.49896
],
[
3.5903,
2.58722,
14.80295
],
[
1.0258,
4.10912,
14.80093
],
[
1.0258,
1.82627,
16.12269
],
[
3.5903,
0.30438,
16.13994
],
[
3.5903,
2.58722,
17.39449
],
[
1.0258,
4.10912,
17.39097
],
[
1.0258,
1.82627,
18.91762
],
[
3.5903,
0.30438,
18.91934
],
[
3.5903,
2.58722,
19.99117
],
[
1.0258,
4.10912,
19.99114
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2111"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004261573078226053193254
|
10042615730782260531932544110833264192464523067594414045333399781112378579984192851738559418591177754728123231212865716415923523791911654516507770872341281
| 2025-04-16T21:12:08
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.291095
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.35105,
0,
0
],
[
0,
4.35105,
0
],
[
0,
0,
3.12875
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1307664750287235322785548
|
13076647502872353227855487165234981005497624814959435638791966788190091383893840870530452199723361899743382038799495365918187626891831923849441211807481586
|
13076647502872353227855487165234981005497624814959435638791966788190091383893840870530452199723361899743382038799495365918187626891831923849441211807481586
|
[
[
2.52,
0,
0
],
[
1.26,
2.182384018,
0
],
[
0,
0,
4.46
]
] |
[
[
0,
0,
0
],
[
1.26,
0.72746,
2.23
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_2087"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004320142569466503666452
|
10043201425694665036664526935322736632708214985443792557149684168048229382260921075990291470326376712601508309573809271708736081619531282107959212300632333
| 2025-04-16T16:09:54
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -0.495937
|
[
[
0.016588,
0,
0
],
[
-0.016588,
0,
0
]
] |
[
[
-0.11901,
0,
0
],
[
0,
-0.04155,
0
],
[
0,
0,
-0.04225
]
] | true
| null | null | null | null | null | 0.016588
| 0.016588
| null |
CO_1237817467794153513317960
|
1237817467794153513317960431313061910162674772187049505309515315775575953143208685145753130260235656144655902976781336831577960765593594777289211605727848
|
1237817467794153513317960431313061910162674772187049505309515315775575953143208685145753130260235656144655902976781336831577960765593594777289211605727848
|
[
[
14,
0,
0
],
[
0,
15,
0
],
[
0,
0,
16
]
] |
[
[
0,
0,
0
],
[
4.89,
0,
0
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_10607"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004389194107357823254541
|
10043891941073578232545411616049061113452860003020474442260827406158413754390846280225930670748588501415461880586793098035791872158587433382821697707166825
| 2025-04-17T18:26:41
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -1.083772
|
[
[
0,
0,
0
]
] |
[
[
0.67223,
0,
0
],
[
0,
0.67223,
0
],
[
0,
0,
0.67223
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6372112769037127436440843
|
6372112769037127436440843204605614513823920047678054723822823475854583807823325828969651010255573486086504848748998195460909827033344279500608669040939389
|
6372112769037127436440843204605614513823920047678054723822823475854583807823325828969651010255573486086504848748998195460909827033344279500608669040939389
|
[
[
2.54,
0,
0
],
[
0,
2.54,
0
],
[
0,
0,
2.54
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Zn
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7005"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004627109212305853173673
|
10046271092123058531736735696144972794885609452654343820905145234932830727958327519799418776268854498957571857563513287982859792361745747745493906828703082
| 2025-04-16T18:20:07
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.53752
|
[
[
0.017238,
-0.066954,
0
],
[
-0.017238,
0.066954,
0
]
] |
[
[
0.64326,
1.45138,
0
],
[
1.45138,
1.32278,
0
],
[
0,
0,
-0.0979
]
] | true
| null | null | null | null | null | 0.069137
| 0.069137
| null |
CO_5712465392975926577010851
|
571246539297592657701085132719652468018049539919004450386152431126049823678296598802103761168415584253140149165078941142021171616605051663766979591523002
|
571246539297592657701085132719652468018049539919004450386152431126049823678296598802103761168415584253140149165078941142021171616605051663766979591523002
|
[
[
2.636,
-0.21088,
0
],
[
1.135372563,
2.177402964,
0
],
[
0,
0,
5.129
]
] |
[
[
0,
0,
0
],
[
1.25712,
0.65551,
2.5645
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_13453"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004689768915648685834748
|
10046897689156486858347485632109275810559694403566915537893121595757410479176293298179099353698530242282385361797815951084034723815114638591651572796839199
| 2025-04-16T15:44:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -31.726957
|
[
[
-0.000804,
0,
0.043168
],
[
-0.000804,
0,
0.043168
],
[
0.001902,
0,
0.012882
],
[
0.001902,
0,
0.012882
],
[
-0.002032,
0,
-0.010916
],
[
-0.002032,
0,
-0.010916
],
[
0.002648,
0,
-0.030616
],
[
0.002648,
0,
-0.030616
],
[
-0.000951,
0,
-0.001251
],
[
-0.000951,
0,
-0.001251
],
[
0.00153,
0,
0.010765
],
[
0.00153,
0,
0.010765
],
[
-0.000736,
0,
-0.00627
],
[
-0.000736,
0,
-0.00627
],
[
0.000248,
0,
0.00457
],
[
0.000248,
0,
0.00457
],
[
-0.000324,
0,
0.019044
],
[
-0.000324,
0,
0.019044
],
[
-0.000469,
0,
0.01383
],
[
-0.000469,
0,
0.01383
],
[
-0.000474,
0,
-0.012957
],
[
-0.000474,
0,
-0.012957
],
[
-0.000539,
0,
-0.04225
],
[
-0.000539,
0,
-0.04225
]
] |
[
[
-0.99326,
0,
0.00951
],
[
0,
-1.64983,
0
],
[
0.00951,
0,
-2.38459
]
] | true
| null | null | null | null | null | 0.043175
| 0.017456
| null |
CO_9407808280444022060012394
|
9407808280444022060012394163809847620454937199485699821148118712948595754958982653499362298426827431151613031331992338917585712337252508853986780530853747
|
11865941527709609121692740242543269804147877240830242390971998739165561255386200565283652870149857337705342603173493390215320660258135372280841106171278049
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
42.774
]
] |
[
[
0,
0,
0.02658
],
[
2.28284,
1.318,
0.02658
],
[
0.76095,
1.318,
2.57548
],
[
3.04379,
0,
2.57548
],
[
0,
0,
5.10847
],
[
2.28284,
1.318,
5.10847
],
[
0.76095,
1.318,
7.67941
],
[
3.04379,
0,
7.67941
],
[
0,
0,
10.25797
],
[
2.28284,
1.318,
10.25797
],
[
0.76095,
1.318,
12.83144
],
[
3.04379,
0,
12.83144
],
[
1.5219,
0,
15.38954
],
[
3.80474,
1.318,
15.38954
],
[
0.76095,
1.318,
17.93887
],
[
3.04379,
0,
17.93887
],
[
1.5219,
0,
20.53146
],
[
3.80474,
1.318,
20.53146
],
[
0.76095,
1.318,
23.10037
],
[
3.04379,
0,
23.10037
],
[
1.5219,
0,
25.63484
],
[
3.80474,
1.318,
25.63484
],
[
0.76095,
1.318,
28.18257
],
[
3.04379,
0,
28.18257
]
] |
[
true,
true,
true
] |
Zn24
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_8830"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004660841838850481065508
|
10046608418388504810655080617476928260615644627381363525891515432767765080316097722940937072559997356206578100824721000248941479496315118996620692258688245
| 2025-04-16T19:04:44
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.333308
|
[
[
0.025015,
0.083075,
0.033267
],
[
-0.025015,
-0.083075,
-0.033267
]
] |
[
[
1.32895,
-1.86727,
-0.05323
],
[
-1.86727,
2.6585,
-0.01089
],
[
-0.05323,
-0.01089,
0.72755
]
] | true
| null | null | null | null | null | 0.092919
| 0.092919
| null |
CO_7416304291627970286288714
|
7416304291627970286288714771574168593208344689446243661221941705888657053634289417048990830053858441474551327100945778258936494127192242924107230223746554
|
7416304291627970286288714771574168593208344689446243661221941705888657053634289417048990830053858441474551327100945778258936494127192242924107230223746554
|
[
[
2.636,
0.31632,
0
],
[
1.591941156,
2.441002964,
0.273941156
],
[
0,
0.61548,
5.129
]
] |
[
[
0,
0,
0
],
[
1.40931,
1.22685,
2.65581
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_13391"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_1004920545087802304354722
|
10049205450878023043547225088047544550349838381516856253975307208678810393791839030108384284773687063450900234617342959732025249636252288772614503859903402
| 2025-04-16T20:04:32
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.659895
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.37408,
0,
0
],
[
0,
-0.37408,
0
],
[
0,
0,
-0.0544
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1065691327384721361040437
|
10656913273847213610404378139170165876152883238282486355100394601365193661120573446896877182960735676178317131005248156284339789919831818037061247427106885
|
10656913273847213610404378139170165876152883238282486355100394601365193661120573446896877182960735676178317131005248156284339789919831818037061247427106885
|
[
[
2.8,
0,
0
],
[
1.4,
2.424871131,
0
],
[
0,
0,
4.48
]
] |
[
[
0,
0,
0
],
[
1.4,
0.80829,
2.24
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5312"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4932510863712938660719204
|
493251086371293866071920458613668591319477683163913865989236758787069196696751862880554365246376930228765514724279754128127182783942186112874491294573222
| 2025-04-16T18:34:55
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.562131
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.10669,
0,
0
],
[
0,
1.10669,
0
],
[
0,
0,
2.2358
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2999401316050357512014182
|
2999401316050357512014182215325274867533960935021561162142277901563124302114501996182139543727817137247594869363975515407741180808449296417480350980565675
|
2999401316050357512014182215325274867533960935021561162142277901563124302114501996182139543727817137247594869363975515407741180808449296417480350980565675
|
[
[
2.8,
0,
0
],
[
1.4,
2.424871131,
0
],
[
0,
0,
4.06
]
] |
[
[
0,
0,
0
],
[
1.4,
0.80829,
2.03
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11075"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4941940499526614076611699
|
4941940499526614076611699356720427973072743196367607093952126228516539311552676388628968038770036978355127804801034031443169754038769438288037146464938153
| 2025-04-17T18:48:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -41.527523
|
[
[
0.000367,
0,
0.001428
],
[
-0.000426,
0,
-0.018817
],
[
0.000301,
0,
-0.027624
],
[
0.000865,
0,
0.00672
],
[
-0.000641,
0,
0.002211
],
[
0.0012,
0,
-0.006844
],
[
0.002574,
0,
-0.023261
],
[
0.001414,
0,
0.0052
],
[
0.005045,
0,
-0.011554
],
[
0.005493,
0,
-0.000973
],
[
0.005888,
0,
-0.026172
],
[
0.017656,
0,
-0.015901
],
[
0.014905,
0,
0.01581
],
[
0.033225,
0,
-0.009079
],
[
0.247592,
0,
-0.011841
],
[
0.296043,
0,
0.001483
],
[
-0.296043,
0,
-0.001483
],
[
-0.247592,
0,
0.011841
],
[
-0.033225,
0,
0.009079
],
[
-0.014905,
0,
-0.01581
],
[
-0.017656,
0,
0.015901
],
[
-0.005888,
0,
0.026172
],
[
-0.005493,
0,
0.000973
],
[
-0.005045,
0,
0.011554
],
[
-0.001414,
0,
-0.0052
],
[
-0.002574,
0,
0.023261
],
[
-0.0012,
0,
0.006844
],
[
0.000641,
0,
-0.002211
],
[
-0.000865,
0,
-0.00672
],
[
-0.000301,
0,
0.027624
],
[
0.000426,
0,
0.018817
],
[
-0.000367,
0,
-0.001428
]
] |
[
[
-1.94309,
0,
-2.14897
],
[
0,
-7.40541,
0
],
[
-2.14897,
0,
1.70196
]
] | true
| null | null | null | null | null | 0.296047
| 0.0476
| null |
CO_6205577184712395828602039
|
6205577184712395828602039701838912957248150718585081101854878002301847182097975852727451203949812898118618016917976088247596527845504197061134690968091580
|
7106740665789944620505123300383473732832879861114346931998719024347458528431672560103332076283624504541906539699756631028082643695650691469408213652421077
|
[
[
2.636,
0,
0
],
[
0,
5.129,
0
],
[
0,
0,
48.52548743
]
] |
[
[
0,
0,
0.0988
],
[
1.318,
2.5645,
0.35348
],
[
1.318,
0,
2.44369
],
[
0,
2.5645,
2.80966
],
[
0,
0,
4.68998
],
[
1.318,
2.5645,
5.17105
],
[
1.318,
0,
6.9325
],
[
0,
2.5645,
7.51294
],
[
0,
0,
9.17694
],
[
1.318,
2.5645,
9.82584
],
[
1.318,
0,
11.42748
],
[
0,
2.5645,
12.12475
],
[
0,
0,
13.67553
],
[
1.318,
2.5645,
14.41001
],
[
1.318,
0,
15.93393
],
[
0,
2.5645,
16.68874
],
[
0.5272,
0,
18.31486
],
[
1.8452,
2.5645,
19.06966
],
[
1.8452,
0,
20.59358
],
[
0.5272,
2.5645,
21.32806
],
[
0.5272,
0,
22.87884
],
[
1.8452,
2.5645,
23.57611
],
[
1.8452,
0,
25.17776
],
[
0.5272,
2.5645,
25.82666
],
[
0.5272,
0,
27.49065
],
[
1.8452,
2.5645,
28.0711
],
[
1.8452,
0,
29.83254
],
[
0.5272,
2.5645,
30.31361
],
[
0.5272,
0,
32.19393
],
[
1.8452,
2.5645,
32.5599
],
[
1.8452,
0,
34.65011
],
[
0.5272,
2.5645,
34.90479
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_6175"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4941216560172297926940967
|
4941216560172297926940967036998470667758331984540192576393613794061621047576885561820189975528271991295990871335204133461285313067027314832642867443464235
| 2025-04-16T20:58:52
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -42.398315
|
[
[
0.002118,
0.000673,
0.002937
],
[
0.002118,
0.000673,
0.002937
],
[
-0.001948,
0.000598,
0.002252
],
[
-0.001948,
0.000598,
0.002252
],
[
0.002124,
0.000036,
0.007135
],
[
0.002124,
0.000036,
0.007135
],
[
-0.001543,
0.000934,
0.000032
],
[
-0.001543,
0.000934,
0.000032
],
[
0.002393,
-0.000625,
0.009471
],
[
0.002393,
-0.000625,
0.009471
],
[
-0.001134,
-0.001418,
0.000397
],
[
-0.001134,
-0.001418,
0.000397
],
[
0.014096,
-0.004854,
0.001766
],
[
0.014096,
-0.004854,
0.001766
],
[
-0.008674,
-0.071595,
-0.004141
],
[
-0.008674,
-0.071595,
-0.004141
],
[
0.008674,
0.071595,
0.004141
],
[
0.008674,
0.071595,
0.004141
],
[
-0.014096,
0.004854,
-0.001766
],
[
-0.014096,
0.004854,
-0.001766
],
[
0.001134,
0.001418,
-0.000397
],
[
0.001134,
0.001418,
-0.000397
],
[
-0.002393,
0.000625,
-0.009471
],
[
-0.002393,
0.000625,
-0.009471
],
[
0.001543,
-0.000934,
-0.000032
],
[
0.001543,
-0.000934,
-0.000032
],
[
-0.002124,
-0.000036,
-0.007135
],
[
-0.002124,
-0.000036,
-0.007135
],
[
0.001948,
-0.000598,
-0.002252
],
[
0.001948,
-0.000598,
-0.002252
],
[
-0.002118,
-0.000673,
-0.002937
],
[
-0.002118,
-0.000673,
-0.002937
]
] |
[
[
-2.18497,
0.08532,
-0.16137
],
[
0.08532,
1.39677,
0.54264
],
[
-0.16137,
0.54264,
-1.83816
]
] | true
| null | null | null | null | null | 0.072237
| 0.014358
| null |
CO_4427724343169564815974741
|
4427724343169564815974741911250346672609670474926693909809069021395663642551114234389790770407647373257766524272236221077278152412175272122929233976208803
|
11095005892212477555174987951872266256815957096721530614909185148036961904768558044954942053051019010156568362127381471867612900721076707627069351015383310
|
[
[
4.565685929,
0,
0
],
[
0,
2.636,
0
],
[
0,
0,
53.032
]
] |
[
[
0,
0,
0.09924
],
[
2.28284,
1.318,
0.09924
],
[
0.76095,
1.318,
2.63982
],
[
3.04379,
0,
2.63982
],
[
0,
0,
5.12662
],
[
2.28284,
1.318,
5.12662
],
[
0.76095,
1.318,
7.67924
],
[
3.04379,
0,
7.67924
],
[
0,
0,
10.24438
],
[
2.28284,
1.318,
10.24438
],
[
0.76095,
1.318,
12.80202
],
[
3.04379,
0,
12.80202
],
[
0,
0,
15.32733
],
[
2.28284,
1.318,
15.32733
],
[
0.76095,
1.318,
17.88504
],
[
3.04379,
0,
17.88504
],
[
3.19598,
1.0544,
20.58246
],
[
0.91314,
2.3724,
20.58246
],
[
3.95693,
2.3724,
23.14017
],
[
1.67408,
1.0544,
23.14017
],
[
3.19598,
1.0544,
25.66548
],
[
0.91314,
2.3724,
25.66548
],
[
3.95693,
2.3724,
28.22312
],
[
1.67408,
1.0544,
28.22312
],
[
3.19598,
1.0544,
30.78826
],
[
0.91314,
2.3724,
30.78826
],
[
3.95693,
2.3724,
33.34088
],
[
1.67408,
1.0544,
33.34088
],
[
3.19598,
1.0544,
35.82768
],
[
0.91314,
2.3724,
35.82768
],
[
3.95693,
2.3724,
38.36826
],
[
1.67408,
1.0544,
38.36826
]
] |
[
true,
true,
true
] |
Zn32
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_7838"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4941558886562691536975910
|
4941558886562691536975910616313664362337865360716723341428247093142751840546359893082769644520872978366201590582999851794486559349054619228816296845982800
| 2025-04-16T21:21:36
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.639435
|
[
[
-0.058196,
-0.089203,
0.46831
],
[
0.058196,
0.089203,
-0.46831
]
] |
[
[
0.00393,
0.00125,
-0.07451
],
[
0.00125,
0.12313,
-0.10455
],
[
-0.07451,
-0.10455,
0.48668
]
] | true
| null | null | null | null | null | 0.480269
| 0.480269
| null |
CO_2295413027279081288617292
|
2295413027279081288617292729603266969126048329989891261751614480197686524997386836613467782325162795078939043466986544632770818556873095460638341996745010
|
953692973093891925530773150421874424367553620616341148838296897907874746131312901574190494568449939638891331944625406514737301269455043984213906226240294
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
2.63879,
0.17528,
5.08977
],
[
1.24599,
0.7239,
2.74688
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_8478"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4944468619970295199865741
|
4944468619970295199865741506131861267250383246552187545068063948203697352988653389149782172375422290693717733377580752945893060727760267072890789570526381
| 2025-04-16T15:14:05
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.654094
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.53035,
0,
0
],
[
0,
0.53035,
0
],
[
0,
0,
0.17117
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7516299400694796416108469
|
7516299400694796416108469888884817191786175825302436832269639011676920372311433500863133992064587605820440140580009041245337141649862282979738594230791851
|
7516299400694796416108469888884817191786175825302436832269639011676920372311433500863133992064587605820440140580009041245337141649862282979738594230791851
|
[
[
2.7,
0,
0
],
[
1.35,
2.33826859,
0
],
[
0,
0,
4.6
]
] |
[
[
0,
0,
0
],
[
1.35,
0.77942,
2.3
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_9705"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4944018260534152469075192
|
4944018260534152469075192652415322501326455590780741591667285546951285194901703826909172694899458601707195468720155692640217886781511714779992614107440105
| 2025-04-16T17:11:15
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -80.716841
|
[
[
-0.712914,
0.13148,
0.085001
],
[
-0.059477,
-0.273734,
-0.027424
],
[
0.281032,
0.119166,
-0.314622
],
[
-0.510358,
-1.232816,
0.894869
],
[
-0.087961,
-1.181037,
0.037871
],
[
-0.321996,
0.373838,
-0.786254
],
[
0.062895,
1.372795,
0.14677
],
[
-0.490939,
0.471758,
-0.268057
],
[
-0.434073,
0.724382,
0.075011
],
[
0.420081,
-0.021245,
0.154004
],
[
-0.435333,
-0.001329,
-0.265053
],
[
1.021738,
-0.215745,
-0.449809
],
[
0.088886,
-0.51343,
0.576
],
[
-0.280862,
0.063628,
-0.077021
],
[
1.444879,
0.125311,
-1.541037
],
[
0.728505,
-0.461751,
-0.09286
],
[
-0.275993,
0.25722,
-0.290877
],
[
-0.005328,
0.983705,
-0.021117
],
[
-0.024499,
0.00428,
-0.121202
],
[
0.322312,
-0.144702,
0.040858
],
[
0.742509,
-0.331624,
-0.189187
],
[
-0.235346,
-0.004977,
-0.130714
],
[
0.493806,
0.226953,
-0.156143
],
[
0.660533,
-1.154886,
-0.335052
],
[
-0.462114,
-0.286509,
0.064933
],
[
-0.355191,
-0.24514,
0.343893
],
[
0.183922,
0.090004,
-0.157323
],
[
0.37398,
-0.097875,
0.476263
],
[
0.303603,
-0.142896,
0.064731
],
[
-0.275876,
-0.170615,
-0.204896
],
[
-0.193414,
0.591515,
-0.012866
],
[
-0.459313,
0.712048,
-0.165979
],
[
-0.446798,
-0.930651,
0.362731
],
[
1.484567,
-0.448754,
0.348424
],
[
0.071417,
-0.359643,
-0.110938
],
[
0.112062,
-1.54152,
0.345797
],
[
-0.208332,
-0.00115,
-0.117883
],
[
-0.010704,
1.425038,
0.399827
],
[
-0.689177,
0.298784,
-0.649784
],
[
-0.157961,
-0.236027,
0.543184
],
[
0.858027,
0.338633,
0.07022
],
[
0.121166,
-0.162237,
-0.174337
],
[
-0.340563,
0.267201,
0.161054
],
[
0.730826,
0.749605,
-1.154613
],
[
-0.01202,
-0.025317,
-0.130077
],
[
0.199331,
0.040608,
-0.041779
],
[
-0.640191,
-0.792368,
0.304355
],
[
0.017497,
-0.006908,
0.063758
],
[
-0.41839,
0.098188,
-0.008443
],
[
0.342009,
-0.229209,
-0.151609
],
[
-0.720696,
0.61989,
-0.141644
],
[
-0.016503,
0.20487,
-0.284403
],
[
0.211272,
0.151271,
0.555182
],
[
-0.661052,
0.213705,
-0.116246
],
[
-0.19055,
-0.21819,
0.339891
],
[
0.188064,
0.142005,
-0.265403
],
[
0.154008,
0.953405,
0.042366
],
[
-0.169683,
-0.080203,
-0.159013
],
[
-0.453718,
-0.520594,
0.496182
],
[
-0.538906,
0.039871,
-0.128799
],
[
-0.227901,
0.532993,
-0.298571
],
[
0.239684,
0.271293,
-0.059242
],
[
0.782628,
-0.913359,
0.41133
],
[
-1.12159,
0.352935,
2.199498
]
] |
[
[
17.0046,
-1.00832,
-3.53262
],
[
-1.00832,
10.73585,
-0.15821
],
[
-3.53262,
-0.15821,
23.50695
]
] | true
| null | null | null | null | null | 2.494057
| 0.747021
| null |
CO_6618292353780750484452940
|
6618292353780750484452940872667222353870283876241184806262443545985535246864254617317593180085061382556649067941087975023871720070268276299596166456769895
|
9226633562101554077338687947094640604534454742327250845853123450406711826596838242168785888906371964192365837435500821821214212044417735223900179402760285
|
[
[
9.131371858,
0,
0
],
[
0,
10.544,
0
],
[
0,
0,
10.258
]
] |
[
[
0.16663,
10.38249,
0.1786
],
[
4.56321,
0.07536,
10.04195
],
[
8.95412,
2.46741,
0.52888
],
[
4.48351,
2.8301,
9.81468
],
[
9.03568,
5.33609,
9.85076
],
[
4.54898,
5.21283,
0.35467
],
[
8.97513,
7.71951,
0.02203
],
[
4.67911,
7.82765,
0.08749
],
[
0.04104,
10.253,
5.16676
],
[
4.51315,
10.53826,
4.91856
],
[
0.00947,
2.55025,
5.5096
],
[
4.21849,
2.75586,
4.96078
],
[
8.85862,
5.21841,
4.45385
],
[
4.39941,
5.24407,
5.56698
],
[
8.95332,
7.57864,
5.41534
],
[
4.37244,
7.89334,
5.08766
],
[
2.32464,
1.17808,
0.15647
],
[
6.83826,
1.22613,
10.16853
],
[
2.0518,
3.80588,
10.22931
],
[
6.79379,
3.91653,
0.00964
],
[
2.05871,
6.56169,
0.22388
],
[
6.80886,
6.61708,
10.02922
],
[
2.21699,
9.05127,
0.06457
],
[
6.79735,
9.44597,
0.37906
],
[
2.29129,
1.21085,
5.15646
],
[
6.94286,
1.30743,
5.02293
],
[
1.99948,
3.97009,
4.98182
],
[
6.52741,
3.93913,
4.83665
],
[
2.10593,
6.48622,
5.13427
],
[
6.64806,
6.47247,
5.15059
],
[
2.27611,
9.03647,
5.33571
],
[
6.82146,
9.05374,
5.04497
],
[
1.19994,
1.90679,
2.78375
],
[
5.25805,
1.53821,
2.71426
],
[
0.85156,
4.308,
2.25591
],
[
5.50593,
4.22408,
2.44708
],
[
0.92108,
6.86502,
2.71942
],
[
5.45302,
6.54675,
2.46852
],
[
1.15115,
9.34526,
3.07883
],
[
5.45054,
9.38119,
2.4332
],
[
0.60501,
1.23303,
7.76683
],
[
5.3762,
1.27536,
7.60096
],
[
0.92026,
3.88919,
7.58258
],
[
5.34877,
3.8522,
7.9141
],
[
0.75993,
6.55857,
7.75736
],
[
5.18173,
6.60182,
7.81643
],
[
0.82901,
9.37439,
7.58374
],
[
5.35292,
9.17802,
7.46984
],
[
3.23237,
0.09001,
2.42497
],
[
7.71428,
0.14989,
2.74323
],
[
3.41062,
2.76523,
2.03658
],
[
7.77665,
2.71424,
2.93822
],
[
3.07571,
5.34732,
2.47805
],
[
7.82148,
5.41968,
2.08597
],
[
3.26713,
8.0229,
2.31914
],
[
7.68428,
7.97413,
2.74884
],
[
3.08785,
10.42807,
7.75412
],
[
7.6187,
10.33622,
8.09266
],
[
3.1711,
2.75699,
7.22851
],
[
7.75522,
2.64481,
7.98607
],
[
3.09942,
5.14355,
8.28834
],
[
7.51189,
5.15136,
7.52915
],
[
2.87079,
7.95115,
7.61896
],
[
7.62219,
7.81628,
7.19173
]
] |
[
true,
true,
true
] |
Zn64
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_5803"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.