Doped CsPbI3 -- ColabFit
Collection
Datasets from Eremin et al., CMS 2024 (https://doi.org/10.1016/j.commatsci.2023.112672) in ColabFit format
•
2 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4468087362208012715215303
|
4468087362208012715215303576356071759702740459509479488604867493608499632855074026674011222490538190914330569609439983357724707582556056170576162882940663
| 2025-04-16T16:49:28
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.128421
|
[
[
0.00288969,
0.00106877,
-0.00059219
],
[
-0.00091332,
0.00017909,
0.00025412
],
[
0.00372413,
0.00318368,
-0.0010478
],
[
0.00016883,
-0.00057566,
-0.00079557
],
[
-0.00043882,
0.00207732,
-0.00199102
],
[
-0.00099517,
0.00016671,
0.00292445
],
[
-0.00084878,
0.00073524,
-0.0002885
],
[
-0.00013155,
0.00031833,
0.00034879
],
[
0.00033728,
0.00099329,
0.00028923
],
[
-0.00155714,
-0.00085794,
0.00033689
],
[
-0.00106653,
0.00046389,
-0.00054302
],
[
-0.00017627,
-0.00037744,
0.00060899
],
[
0.00236521,
-0.00077524,
-0.00142794
],
[
-0.00132133,
-0.00069693,
-0.00129558
],
[
-0.00164384,
0.00121486,
0.00219187
],
[
0.00060345,
-0.00090094,
0.00455814
],
[
0.00395068,
0.00145461,
-0.00135776
],
[
0.00060526,
0.00133908,
0.00117847
],
[
-0.00062634,
0.00093794,
0.00118037
],
[
-0.0005594,
0.00205254,
0.00141518
],
[
-0.0005136,
-0.00136184,
-0.00008931
],
[
-0.00552945,
-0.00026301,
-0.00535587
],
[
-0.00025904,
-0.00067996,
-0.00390713
],
[
-0.00210349,
0.00014985,
0.0005963
],
[
-0.00263766,
0.00019426,
-0.0010425
],
[
-0.00115723,
-0.00120559,
0.00077123
],
[
0.00062599,
0.0003859,
0.00119534
],
[
0.00007313,
-0.00065656,
0.00190175
],
[
0.00068556,
-0.00518451,
-0.00324253
],
[
-0.00018495,
-0.00024057,
0.00206502
],
[
-0.00023533,
0.00406279,
0.00072425
],
[
-0.00081002,
0.00268383,
0.00211399
],
[
0.00523593,
0.00237517,
-0.00426114
],
[
-0.00135937,
-0.00187469,
-0.00035916
],
[
0.00312873,
-0.00063704,
0.00749756
],
[
-0.00034534,
-0.00043287,
0.0015004
],
[
-0.00186606,
0.00026927,
0.00044853
],
[
0.00158636,
0.00084461,
-0.00223912
],
[
-0.00149383,
-0.00001619,
-0.00137334
],
[
-0.00116144,
-0.00025275,
0.00152931
],
[
-0.00011908,
-0.00043123,
0.00077956
],
[
-0.00066421,
0.00082272,
-0.00106227
],
[
0.00012276,
-0.0004586,
-0.00224019
],
[
-0.00100874,
0.00020414,
0.0015579
],
[
-0.00155865,
0.00039822,
0.00190616
],
[
0.00162466,
0.00047744,
-0.0009212
],
[
0.00070594,
-0.00068261,
-0.00147903
],
[
0.00043214,
0.00007115,
0.00133961
],
[
0.00032028,
0.0006735,
0.00137456
],
[
0.00337482,
0.00044214,
-0.0011535
],
[
-0.00144579,
-0.00099028,
-0.00081635
],
[
-0.00135334,
-0.00165648,
-0.00014891
],
[
0.00021898,
0.00018355,
0.000455
],
[
-0.0004464,
-0.00060007,
-0.00186082
],
[
-0.00202196,
0.00021503,
-0.00093851
],
[
-0.00061489,
-0.00144976,
-0.00024842
],
[
-0.00022252,
-0.00188158,
0.00042685
],
[
-0.00215934,
0.00199285,
-0.00037473
],
[
0.00120923,
-0.00099241,
0.00036985
],
[
0.00040979,
-0.00233416,
0.00264906
],
[
0.00092858,
0.00227781,
-0.00080532
],
[
0.00132484,
-0.00182894,
0.00097412
],
[
-0.00094592,
-0.00147452,
-0.00080664
],
[
-0.00065512,
0.00083574,
-0.00261721
],
[
-0.00138478,
0.00021422,
0.0007136
],
[
0.00114707,
-0.00024919,
0.00067573
],
[
-0.00045533,
0.00143484,
-0.00149475
],
[
0.00190916,
-0.00070144,
-0.00056745
],
[
-0.00127405,
0.00048516,
0.00074166
],
[
0.0001031,
-0.00076079,
0.0002178
],
[
-0.00134639,
0.00099727,
-0.00148333
],
[
0.00191206,
-0.00112965,
-0.0010694
],
[
-0.00083403,
0.0004871,
0.00121148
],
[
0.00097532,
-0.00003788,
0.00048208
],
[
-0.00115932,
-0.00002832,
-0.00051715
],
[
0.00150724,
-0.00077076,
0.0004104
],
[
-0.00129107,
0.00021302,
0.00039132
],
[
0.00125196,
-0.00024311,
0.00089675
],
[
0.00001578,
0.0004691,
-0.0005037
],
[
0.0006373,
-0.00072493,
-0.00138972
],
[
-0.00118114,
-0.00028634,
-0.00035213
],
[
0.00318949,
0.00061383,
0.00079654
],
[
-0.00095673,
0.00010338,
-0.00004247
],
[
0.00095384,
0.00088539,
-0.00089184
],
[
-0.0012858,
-0.00118198,
0.00038333
],
[
0.00219689,
0.00201744,
-0.00131726
],
[
-0.00092392,
-0.00011555,
-0.00143564
],
[
0.00121953,
0.00108023,
-0.00081729
],
[
0.00001858,
-0.00115611,
0.00131129
],
[
-0.00055272,
-0.00000512,
-0.00041363
],
[
-0.00175876,
0.00020558,
0.00104362
],
[
0.0012798,
0.00056908,
-0.00178904
],
[
0.00201412,
-0.00148257,
0.00195776
],
[
-0.00051639,
-0.00092804,
0.00077135
],
[
-0.0007392,
-0.00188351,
0.00092409
],
[
0.00071842,
0.00007067,
-0.00122206
],
[
-0.00068943,
0.00031932,
-0.00104654
],
[
0.00041871,
-0.00006047,
-0.00185609
],
[
-0.00114984,
-0.00018728,
0.00069253
],
[
0.00028012,
-0.00007018,
0.00113929
],
[
-0.00169099,
0.00070218,
-0.00069531
],
[
0.00009245,
0.00005171,
-0.00218452
],
[
-0.00109138,
0.00058386,
0.00078108
],
[
0.00123026,
0.00022112,
0.00013614
],
[
-0.00048728,
0.00008709,
-0.00074014
],
[
0.00073375,
0.0001536,
-0.00079823
],
[
-0.00024994,
0.00000574,
0.00154837
],
[
0.00001523,
-0.000312,
0.00143906
],
[
-0.00069391,
-0.00002687,
-0.00086235
],
[
0.00044758,
0.00097088,
-0.00114687
],
[
0.00088891,
-0.00039874,
0.00110855
],
[
0.00014948,
-0.00113669,
0.00106215
],
[
-0.0007847,
-0.00132893,
-0.00168975
],
[
0.00174098,
0.00148869,
-0.00239824
],
[
-0.00124603,
0.00015001,
0.00109275
],
[
-0.00038919,
-0.00050776,
0.0007767
],
[
-0.00128717,
-0.00085367,
-0.00143794
],
[
0.00177198,
0.00410865,
-0.00291555
],
[
-0.00195632,
-0.00060352,
0.00251026
],
[
-0.00073119,
0.00082722,
0.00117187
],
[
0.00052038,
-0.00137435,
-0.00135333
],
[
-0.00111188,
-0.00066075,
-0.0005955
],
[
0.00025508,
-0.00113356,
0.0030077
],
[
0.00088774,
0.0011311,
0.00133358
],
[
0.00209322,
-0.00048163,
-0.00082216
],
[
0.00108774,
0.00014459,
-0.00169119
],
[
0.00102659,
-0.00115641,
0.00273478
],
[
0.00111889,
0.00188863,
-0.00129446
],
[
-0.0011023,
-0.00074922,
0.00048258
],
[
0.00164469,
-0.00058989,
0.00074658
],
[
-0.00103459,
-0.00024133,
-0.00091326
],
[
0.00065836,
-0.00028833,
0.00018026
],
[
-0.00096134,
-0.00027238,
0.00031133
],
[
0.00097164,
-0.00030771,
0.0008583
],
[
-0.00103127,
0.0001723,
-0.00070645
],
[
0.00034623,
0.00014719,
-0.00046792
],
[
-0.00042095,
-0.00005395,
0.00065217
],
[
0.00058667,
0.0007266,
0.00152686
],
[
-0.00103321,
0.0003304,
-0.00075553
],
[
0.00052544,
-0.00012149,
-0.00029182
],
[
-0.00087107,
-0.00047383,
0.00052799
],
[
0.00132662,
0.00150993,
0.00129476
],
[
-0.00099362,
0.00146193,
-0.00075836
],
[
0.00066258,
-0.00028718,
-0.00007709
],
[
-0.00108664,
0.00041413,
-0.00022692
],
[
0.00203345,
-0.00154482,
0.00019794
],
[
0.00007966,
0.00286317,
-0.00148651
],
[
0.00099429,
-0.00130182,
-0.00108649
],
[
-0.00194157,
0.00062766,
0.00049552
],
[
0.00050799,
-0.00189401,
0.00057421
],
[
-0.00151376,
-0.00140856,
0.00134755
],
[
0.00143423,
-0.00015326,
0.00005413
],
[
-0.00046494,
0.00114627,
0.00083796
],
[
-0.00000596,
-0.00102184,
0.00134347
],
[
-0.00302322,
-0.00239177,
-0.00029808
],
[
0.0029983,
-0.00037094,
-0.00155757
],
[
-0.00067401,
0.00136856,
0.00097957
],
[
0.00069834,
-0.00063152,
0.00241154
],
[
0.00026563,
-0.00180114,
0.00066348
],
[
0.00033347,
0.00045936,
-0.00226907
]
] |
[] | null | null | null | -165.36553
| null | null | 0.008149
| 0.002109
| null |
CO_7200611022144773177063485
|
7200611022144773177063485683014496918195395726386892008730891718958260010840408712449070492928860797664626398035835171337465709137456969389265674629314854
|
9885156384557611938672842509069585996292728395682223951418738980413804024388927185512585963817412006207371665596848519202026072515517679140834474411927500
|
[
[
20.924,
0,
1.281225481267961e-15
],
[
-1.1754159978216296e-15,
19.196,
1.1754159978216296e-15
],
[
0,
0,
17.765
]
] |
[
[
4.35051808,
1.19975,
14.728961499999999
],
[
0.8804819199999988,
17.99625,
5.846461500000001
],
[
9.58151808,
1.19975,
11.918538500000002
],
[
16.57348192,
3.5992500000000005,
3.0360385000000014
],
[
4.35051808,
5.99875,
14.728961499999999
],
[
0.8804819199999997,
3.5992500000000005,
5.8464615
],
[
9.58151808,
5.99875,
11.918538500000004
],
[
16.57348192,
8.39825,
3.0360385000000014
],
[
4.350518079999999,
10.79775,
14.7289615
],
[
0.8804819199999994,
8.39825,
5.846461500000001
],
[
9.58151808,
10.79775,
11.918538500000004
],
[
16.57348192,
13.19725,
3.036038500000002
],
[
4.350518079999999,
15.596750000000002,
14.7289615
],
[
0.8804819199999991,
13.19725,
5.846461500000001
],
[
9.581518079999999,
15.596750000000002,
11.918538500000004
],
[
16.57348192,
17.99625,
3.0360385000000023
],
[
14.81251808,
1.19975,
14.7289615
],
[
11.342481919999997,
17.99625,
5.846461500000002
],
[
20.04351808,
1.19975,
11.918538500000004
],
[
6.11148192,
3.5992500000000005,
3.0360385000000005
],
[
14.81251808,
5.99875,
14.7289615
],
[
11.342481919999999,
3.5992500000000005,
5.846461500000001
],
[
20.04351808,
5.99875,
11.918538500000004
],
[
6.111481919999999,
8.39825,
3.036038500000001
],
[
14.81251808,
10.79775,
14.7289615
],
[
11.342481919999999,
8.39825,
5.846461500000001
],
[
20.04351808,
10.79775,
11.918538500000004
],
[
6.111481919999999,
13.19725,
3.0360385000000014
],
[
14.812518079999998,
15.596750000000002,
14.7289615
],
[
11.342481919999999,
13.19725,
5.846461500000002
],
[
20.04351808,
15.596750000000002,
11.918538500000004
],
[
6.111481919999999,
17.99625,
3.0360385000000014
],
[
14.015313679999998,
3.5992500000000005,
9.985528850000001
],
[
17.37068632,
10.79775,
7.779471150000003
],
[
12.13968632,
15.596750000000002,
1.1030288500000018
],
[
1.67768632,
1.19975,
1.1030288500000003
],
[
3.553313679999999,
17.99625,
9.985528850000001
],
[
6.908686319999999,
1.19975,
7.779471150000002
],
[
19.24631368,
3.5992500000000005,
16.66197115
],
[
1.6776863199999996,
5.99875,
1.1030288500000005
],
[
3.55331368,
3.5992500000000005,
9.98552885
],
[
6.908686319999999,
5.99875,
7.779471150000002
],
[
19.24631368,
8.39825,
16.66197115
],
[
1.6776863199999994,
10.79775,
1.1030288500000007
],
[
3.5533136799999996,
8.39825,
9.98552885
],
[
6.908686319999998,
10.79775,
7.779471150000002
],
[
19.24631368,
13.19725,
16.661971150000003
],
[
1.6776863199999992,
15.596750000000002,
1.1030288500000012
],
[
3.553313679999999,
13.19725,
9.985528850000001
],
[
6.908686319999998,
15.596750000000002,
7.779471150000003
],
[
19.24631368,
17.99625,
16.661971150000003
],
[
12.139686320000001,
1.19975,
1.103028850000001
],
[
14.015313679999997,
17.99625,
9.985528850000001
],
[
17.37068632,
1.19975,
7.779471150000002
],
[
8.78431368,
3.5992500000000005,
16.66197115
],
[
12.139686320000001,
5.99875,
1.1030288500000012
],
[
17.37068632,
5.99875,
7.779471150000003
],
[
8.78431368,
8.39825,
16.66197115
],
[
12.139686320000001,
10.79775,
1.1030288500000014
],
[
14.015313679999998,
8.39825,
9.985528850000001
],
[
8.78431368,
13.19725,
16.66197115
],
[
14.015313679999998,
13.19725,
9.985528850000001
],
[
17.37068632,
15.596750000000002,
7.779471150000003
],
[
8.784313679999999,
17.99625,
16.66197115
],
[
3.5225554,
3.5992500000000005,
17.736576
],
[
1.708444599999999,
15.596750000000002,
8.854076000000003
],
[
8.753555399999998,
17.99625,
8.910924000000003
],
[
17.401444599999998,
5.99875,
0.028424000000001434
],
[
3.5225553999999994,
8.39825,
17.736576
],
[
1.7084446,
1.19975,
8.854076000000001
],
[
8.7535554,
3.5992500000000005,
8.910924000000001
],
[
17.401444599999998,
10.79775,
0.02842400000000173
],
[
3.522555399999999,
13.19725,
17.736576
],
[
1.7084445999999995,
5.99875,
8.854076000000001
],
[
8.7535554,
8.39825,
8.910924000000003
],
[
17.401444599999998,
15.596750000000002,
0.02842400000000202
],
[
3.522555399999999,
17.99625,
17.736576
],
[
1.7084445999999993,
10.79775,
8.854076000000001
],
[
8.7535554,
13.19725,
8.910924000000003
],
[
17.401444599999998,
1.19975,
0.02842400000000114
],
[
13.9845554,
3.5992500000000005,
17.736576
],
[
12.170444599999998,
15.596750000000002,
8.854076000000003
],
[
19.2155554,
17.99625,
8.910924000000003
],
[
6.9394446,
5.99875,
0.028424000000000792
],
[
13.9845554,
8.39825,
17.736576
],
[
12.1704446,
1.19975,
8.854076000000001
],
[
19.2155554,
3.5992500000000005,
8.910924000000003
],
[
6.939444599999999,
10.79775,
0.028424000000001087
],
[
13.9845554,
13.19725,
17.736576
],
[
12.1704446,
5.99875,
8.854076000000003
],
[
19.2155554,
8.39825,
8.910924000000003
],
[
6.939444599999999,
15.596750000000002,
0.028424000000001382
],
[
13.984555399999998,
17.99625,
17.736576000000003
],
[
12.1704446,
10.79775,
8.854076000000003
],
[
19.2155554,
13.19725,
8.910924000000003
],
[
6.9394446,
1.19975,
0.0284240000000005
],
[
3.1260456,
1.19975,
3.7814579000000004
],
[
2.104954399999999,
17.99625,
12.663957900000003
],
[
8.3570456,
1.19975,
5.101042100000001
],
[
17.7979544,
3.5992500000000005,
13.983542100000001
],
[
3.1260455999999994,
5.99875,
3.7814579000000004
],
[
2.1049544,
3.5992500000000005,
12.663957900000002
],
[
8.3570456,
5.99875,
5.101042100000001
],
[
17.7979544,
8.39825,
13.983542100000001
],
[
3.1260455999999994,
10.79775,
3.781457900000001
],
[
2.1049543999999996,
8.39825,
12.663957900000002
],
[
8.3570456,
10.79775,
5.101042100000001
],
[
17.7979544,
13.19725,
13.983542100000001
],
[
3.126045599999999,
15.596750000000002,
3.7814579000000013
],
[
2.104954399999999,
13.19725,
12.663957900000003
],
[
8.357045599999998,
15.596750000000002,
5.101042100000002
],
[
17.7979544,
17.99625,
13.983542100000001
],
[
13.5880456,
1.19975,
3.781457900000001
],
[
12.566954399999998,
17.99625,
12.663957900000003
],
[
18.8190456,
1.19975,
5.101042100000001
],
[
7.3359544,
3.5992500000000005,
13.9835421
],
[
13.5880456,
5.99875,
3.7814579000000013
],
[
12.5669544,
3.5992500000000005,
12.663957900000003
],
[
18.8190456,
5.99875,
5.101042100000002
],
[
7.335954399999999,
8.39825,
13.983542100000001
],
[
13.5880456,
10.79775,
3.7814579000000013
],
[
12.5669544,
8.39825,
12.663957900000003
],
[
18.8190456,
10.79775,
5.101042100000002
],
[
7.335954399999999,
13.19725,
13.983542100000001
],
[
13.588045599999997,
15.596750000000002,
3.7814579000000017
],
[
12.5669544,
13.19725,
12.663957900000003
],
[
18.8190456,
15.596750000000002,
5.101042100000002
],
[
7.335954399999999,
17.99625,
13.983542100000001
],
[
0.3358301999999999,
1.19975,
15.733216950000001
],
[
4.895169799999999,
17.99625,
6.850716950000002
],
[
5.5668302,
1.19975,
10.91428305
],
[
20.5881698,
3.5992500000000005,
2.0317830500000014
],
[
0.3358301999999996,
5.99875,
15.733216950000001
],
[
4.8951698,
3.5992500000000005,
6.850716950000001
],
[
5.5668302,
5.99875,
10.91428305
],
[
20.5881698,
8.39825,
2.031783050000002
],
[
0.3358301999999993,
10.79775,
15.733216950000001
],
[
4.895169799999999,
8.39825,
6.850716950000001
],
[
5.566830199999999,
10.79775,
10.914283050000002
],
[
20.5881698,
13.19725,
2.0317830500000023
],
[
0.335830199999999,
15.596750000000002,
15.733216950000003
],
[
4.895169799999999,
13.19725,
6.850716950000001
],
[
5.566830199999999,
15.596750000000002,
10.914283050000002
],
[
20.5881698,
17.99625,
2.0317830500000023
],
[
10.7978302,
1.19975,
15.733216950000001
],
[
15.357169799999998,
17.99625,
6.850716950000002
],
[
16.028830199999998,
1.19975,
10.914283050000002
],
[
10.1261698,
3.5992500000000005,
2.031783050000001
],
[
10.7978302,
5.99875,
15.733216950000003
],
[
15.3571698,
3.5992500000000005,
6.850716950000001
],
[
16.028830199999998,
5.99875,
10.914283050000002
],
[
10.1261698,
8.39825,
2.0317830500000014
],
[
10.7978302,
10.79775,
15.733216950000003
],
[
15.3571698,
8.39825,
6.850716950000002
],
[
16.028830199999998,
10.79775,
10.914283050000002
],
[
10.1261698,
13.19725,
2.0317830500000014
],
[
10.797830199999998,
15.596750000000002,
15.733216950000003
],
[
15.3571698,
13.19725,
6.850716950000002
],
[
16.028830199999998,
15.596750000000002,
10.914283050000002
],
[
10.126169799999998,
17.99625,
2.031783050000002
]
] |
[
true,
true,
true
] |
Cs32I96Pb29Zn3
|
Cs32I96Pb29Zn3
|
A96B32C29D3
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.18125,
0.01875
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
30,
30,
30,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"yellow3Zn35_35"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8563/MD_3997699547244978236288563.json
| null |
{"dopant": "Zn", "num_substites": 3, "phase": "yellow", "relaxed_cell": [[21.79049963, -0.02249278, -0.00395549], [-0.02016613, 19.48956168, -0.01545206], [-0.00311301, -0.01451738, 18.24001919]], "relaxed_positions": [[4.599652410885802, 1.2118817044105248, 15.070286010809621], [0.7459268296476169, 18.27325737228888, 5.999034936814733], [9.87387990932846, 1.1046328305789017, 12.346642683323166], [17.163568347754314, 3.6422821788282613, 3.1230560631109308], [4.657321793079618, 6.0923293399460885, 15.061664228731592], [0.805139136746455, 3.6573911837669777, 5.918130593360075], [10.094529097889156, 6.062424395379432, 12.260669372457095], [17.13429543408018, 8.487307137947619, 3.2000935355708906], [4.641440451894885, 10.94427634940372, 15.079039097121635], [1.0204936354357315, 8.449623679956275, 5.884812005925725], [10.128672830716429, 10.945241880254372, 12.254254305603524], [17.260952433132253, 13.298941494479413, 3.3128473665816784], [4.576857004952867, 15.807575744670308, 15.055611676914296], [0.8357857865844343, 13.390091025076106, 5.941099359529367], [9.988148585414582, 15.82528257033486, 12.265185063310664], [17.155349441629653, 18.240722318934942, 3.1376759993954257], [15.508000832653003, 1.2067518722211708, 15.062383603682598], [11.614628873727147, 18.217916530767813, 5.840009681827504], [21.006430671602065, 1.210333342822598, 12.272706344771834], [6.288707796611577, 3.6257224120812306, 3.1255936871157126], [15.544990721638822, 6.046583068923206, 14.985673564503399], [11.798813956745633, 3.624135776347831, 6.032204582696983], [20.923726834568136, 6.096503514059366, 12.30997850881233], [6.305032362907813, 8.524445013599756, 3.128693458382793], [15.451142389136777, 10.940028212731928, 15.061488963235268], [11.628554138706393, 8.559181498037342, 5.898416493616235], [20.90104504720403, 10.919116479159902, 12.217636877106985], [6.186101633953884, 13.415207705142665, 3.130676725967837], [15.457558124536686, 15.777124267857879, 15.060637190419099], [11.740289986474615, 13.432612595541563, 5.990949679071044], [20.903649054600887, 15.832731853843494, 12.272992621020627], [6.2787393937837495, 18.310375661964475, 3.1253315865600158], [13.81923902794352, 3.112672879703783, 10.54187851774849], [18.902308885428145, 10.427087978415114, 7.6670227405663], [13.362739770915654, 15.331519463632452, 1.3540496968344427], [1.7712777786574923, 1.2235574511636782, 1.072924019476979], [3.5845086307865874, 18.254161813361062, 10.18061408499962], [7.1757723909085875, 1.2131940710011295, 8.050740204378046], [19.950063425987977, 3.6234403439863936, 17.15732507133082], [1.786355921960712, 6.077179848959154, 1.0483504768715108], [3.6644384887719017, 3.6557266819783765, 10.206497414203955], [7.233999959896673, 6.06732068126751, 8.02355700414412], [20.00561226366624, 8.510783988765752, 17.190342332232362], [1.778182343995443, 10.957028176720302, 1.0521651744524607], [3.6759454095105735, 8.526220012350153, 10.194367791743352], [7.25256545225104, 10.962986975021444, 8.014642091444673], [19.99285708984657, 13.372072136885915, 17.152003511507242], [1.7500085014428397, 15.850473953024874, 1.0672346633793415], [3.634763100250357, 13.379878992713715, 10.195331551131027], [7.166484952349836, 15.825994946182039, 8.004962849921236], [19.955791371674934, 18.243528863232008, 17.12473091998374], [12.52476567371665, 1.0725376645436666, 1.153618817421856], [14.52533395827786, 18.241244633946646, 10.235271872719574], [18.05307592589565, 1.3206549453063785, 7.973306255569958], [9.118321811089903, 3.6168206207659224, 17.142144293717163], [12.691659214761543, 6.046744016630603, 1.0630241037181973], [18.097532195041225, 6.0578058037723554, 7.990900694302069], [9.135029395561501, 8.55529791894461, 17.150922685245252], [12.667756340740073, 10.965546752931274, 1.0964102962761115], [14.803582058906702, 8.566023044189073, 10.296551930713033], [9.155130684049357, 13.514745913531938, 17.055705025512342], [14.551800309962266, 13.326117654492306, 10.159105833085608], [17.945981706716026, 15.769693237231124, 7.984430567990914], [9.105773071380279, 18.20524323682659, 17.17058539145801], [3.6524369129462797, 3.64117034684776, 18.159770211025556], [1.6554976942030404, 15.753833468462354, 9.078916041948665], [9.039172411764557, 18.247366958894737, 9.11869758063823], [18.08651213341809, 6.110077638020627, 0.036211202967135904], [3.6591473488227866, 8.503458870503934, 18.15374779297254], [1.7546800909979146, 1.2554271746873746, 9.07297545712072], [9.071292479396053, 3.64228873938055, 9.20350209308986], [18.1372176755513, 10.940665436119014, 0.0936267717833682], [3.634925102438038, 13.401725648028371, 18.16703050708075], [1.7999653914775229, 6.065597623600276, 9.074896385735066], [9.18363955858238, 8.466173413929132, 9.123561018669994], [18.11248113423158, 15.83839790733927, 0.04429224138072041], [3.6286680609159507, 18.256785010821275, 18.170122145210787], [1.7948136385827924, 10.9756832120987, 9.045368079576408], [9.092074981347585, 13.424455610118647, 9.144182853188548], [18.01520251244228, 1.1342908796462663, 0.020723552450521602], [14.52658458470021, 3.663943843106266, 18.166138032830244], [12.624192172859406, 15.956653423990517, 9.150630456618057], [19.8506005363527, 18.344106050698482, 9.255720783537681], [7.27810317672451, 6.094392473762754, 0.0422866162439274], [14.530665819657315, 8.59503234594194, -0.0073034705953613], [12.490895197029932, 1.1525440585611595, 9.21466483556122], [19.984171002036152, 3.7193503475784286, 9.118476033915414], [7.297803641237877, 10.980550133100254, 0.09002611526963561], [14.734415165522035, 13.383510588519366, 0.07086778275670991], [13.215914247108817, 5.396283932164344, 9.33024912902018], [20.254318593940763, 8.509208055625335, 8.964389365187744], [7.1867953950981125, 15.814283848181088, 0.04536093433633561], [14.019506661825046, 17.61303758502304, 0.11376624330386423], [12.681711259313426, 10.96083746137339, 9.01754242024503], [19.49743258523366, 12.734300048805784, 8.888596496411166], [7.179315211190405, 1.2633545192400193, 18.21481314324233], [3.165416179674278, 1.2089360963455886, 3.8669634887241378], [2.198989138033338, 18.25095951542842, 12.982561897622384], [8.617976078121323, 1.2585871720885742, 5.306911602485229], [18.58360812161696, 3.6045961760877194, 14.342631315671479], [3.2506143578112474, 6.0345510988870075, 3.815559565220468], [2.2521254517400986, 3.682435056475532, 12.99680422473685], [8.66290558749421, 6.048432245898728, 5.235529357955695], [18.60075077304081, 8.553505240826192, 14.42747787125569], [3.2134730435392895, 10.965235494638932, 3.8373904535334287], [2.2537411392293323, 8.532370294055132, 12.975899201548293], [8.639944038333434, 11.022694167135741, 5.1986847629142545], [18.580792186900073, 13.373995454087838, 14.361657484731296], [3.146062417236256, 15.870379559025556, 3.863081712070929], [2.2079686762971913, 13.363484131847162, 12.973080276926378], [8.574789537601006, 15.801731874334997, 5.210612115932833], [18.531314535506358, 18.270803347311134, 14.321632973718422], [14.05045717074816, 1.1391818543517662, 3.888867855985366], [13.15461715740458, 18.263330348266194, 13.016850568994814], [19.53600909508155, 1.178966908323715, 5.240046764122409], [7.704656354048972, 3.6674677423688418, 14.355364144930936], [14.057867361725545, 6.112747554000487, 3.904757978773702], [12.964725127114965, 3.4535820919175633, 13.025731013889427], [19.576290703047174, 6.105121247621791, 5.202491344280922], [7.738705129497082, 8.530710270733618, 14.34988683360906], [14.04522172717031, 10.953796072707899, 3.899997713717813], [13.188328183649348, 8.44545813181002, 12.963078985220736], [19.739113052135483, 10.791206812746752, 5.182630419002407], [7.659771716018158, 13.35208368904432, 14.32952986839585], [14.185523415450874, 15.729123883352411, 3.821836529549601], [13.092807819515023, 13.406352874842831, 12.96633826566033], [19.502780013690124, 15.810587689258387, 5.256117281066381], [7.581468724824502, 18.23803881673724, 14.399624293305605], [0.22429934365238982, 1.2420774636892657, 16.260903693608842], [5.102479206657156, 18.263832193439068, 7.119386116144275], [5.657740637522787, 1.1478492800725333, 11.1236027657846], [21.49958708683679, 3.631405198294665, 1.9550759307443655], [0.2171457775917304, 6.03023359940816, 16.260215413745023], [5.149758250001649, 3.6570035076471874, 7.134729846366793], [5.730776357112581, 6.107813368246206, 11.088009653440627], [21.561150872191824, 8.498019303507938, 1.9892158847711678], [0.2562434760222062, 10.972533967822905, 16.25121417508761], [5.198750539898854, 8.529771194153076, 7.12108386612981], [5.733166994155576, 10.954189843325578, 11.0677814618015], [21.50902531640441, 13.364119895794255, 1.9726870846322242], [0.2344487973422846, 15.828710007419536, 16.238314192996132], [5.15754100297945, 13.32973841349567, 7.127053133001217], [5.661458410061307, 15.864882987267858, 11.068907474697605], [21.47267503070571, 18.265629072966476, 1.939116332622411], [11.166518834486126, 1.1540555384482407, 16.268090064634166], [16.04115514691894, 18.238436630425536, 7.132297160799641], [16.163266149672786, 1.8269959941107188, 10.878690735894843], [10.663585097300546, 3.594548823752623, 1.979464791053838], [11.201563962041842, 6.090601884924249, 16.265729660209193], [16.192144502595408, 3.7030803434409774, 6.882403021400517], [16.9692506082962, 6.457849076040376, 11.129307442905315], [10.62588884285872, 8.56693051727089, 1.9767537983442045], [11.20620005525351, 10.988357318908623, 16.262320464829187], [16.55049213142582, 9.143897485544393, 7.322168782544887], [16.488052845249396, 10.973924192252293, 11.300478667602176], [11.046762785176798, 13.990598767511162, 1.7178302598877198], [11.008717490520185, 15.856151992943344, 16.007755549160674], [15.784602328674426, 13.69902734918116, 7.0729074424779395], [16.58969516368361, 15.822444223030772, 11.102208938507674], [10.332673290595508, 18.533871256322698, 2.0535187920560056]], "relaxed_pressure": 0.08218965333333332, "space_group_number": 1, "supercell": "2x4x1", "hash": "3997699547244978236288563283288932746521990808847118620894872368786598864073400287456748962671950791605550103794461804803004101903963199850024028225732512", "id": "MD_3997699547244978236288563"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_4548174274389482858111632
|
4548174274389482858111632273995469132770120591020650871631175094044645378033710214106628238539140818646060859957118176685581769921214366088891890092579553
| 2025-04-16T20:52:57
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -449.25016
|
[
[
-0.00502952,
-0.00228251,
-0.0004265
],
[
0.0028193,
0.00098842,
-0.0026996
],
[
-0.00299273,
-0.00303309,
0.00054036
],
[
0.00127918,
0.00240233,
0.00038007
],
[
0.00318399,
0.00051492,
-0.00017316
],
[
0.00296963,
0.00304192,
-0.00056406
],
[
-0.00281938,
-0.0009698,
0.00266793
],
[
-0.00112048,
-0.00066286,
-0.00208159
],
[
0.00149181,
0.00032073,
0.00235067
],
[
-0.00098222,
-0.00076531,
0.00298002
],
[
0.0002134,
0.00057673,
0.00233134
],
[
0.00576319,
0.00045324,
-0.00462069
],
[
-0.0019811,
-0.00102778,
-0.00114751
],
[
-0.00022196,
-0.00057316,
-0.00233241
],
[
0.00098785,
0.00076439,
-0.00297904
],
[
0.00229069,
0.00416641,
-0.00230421
],
[
-0.00127878,
-0.00239097,
-0.00035453
],
[
0.00123944,
-0.00017187,
-0.00115088
],
[
-0.00154208,
0.00076353,
-0.00052147
],
[
0.00501096,
0.0022817,
0.00043883
],
[
-0.00231135,
-0.00416884,
0.00232589
],
[
0.0015282,
-0.00078442,
0.00050604
],
[
-0.00123531,
0.00014613,
0.00113178
],
[
0.0020248,
0.00103445,
0.00113076
],
[
-0.00578626,
-0.00044492,
0.00463344
],
[
0.00383546,
0.00003203,
0.00314517
],
[
-0.00151966,
-0.0005367,
-0.0001509
],
[
-0.00148393,
-0.00031423,
-0.00232669
],
[
0.00109999,
0.0006594,
0.0021056
],
[
0.00146187,
0.00051292,
-0.00003971
],
[
-0.00385158,
0.00000276,
-0.00317726
],
[
-0.00320361,
-0.00051726,
0.00020775
],
[
-0.00335234,
-0.0006233,
0.0053956
],
[
0.00335054,
0.00059138,
-0.00538559
],
[
0.00137701,
0.00290418,
-0.00013232
],
[
-0.0025532,
0.00012073,
-0.00192922
],
[
-0.00305203,
-0.00243865,
0.00032019
],
[
0.00219133,
0.00199676,
0.00027842
],
[
0.00037136,
0.00239762,
0.00023233
],
[
0.00304929,
0.00244067,
-0.00032978
],
[
0.00259777,
-0.000136,
0.00183641
],
[
-0.00312094,
0.00046154,
0.00205449
],
[
-0.00399828,
0.00091154,
0.00194884
],
[
-0.00024674,
0.00234082,
-0.00071975
],
[
0.00052301,
0.00030719,
0.00233324
],
[
-0.00298477,
-0.00010257,
0.00004928
],
[
-0.0019369,
0.00064252,
0.00014526
],
[
-0.00050192,
-0.00028831,
-0.00232526
],
[
0.00025107,
-0.00238136,
0.00075469
],
[
0.00511126,
0.00171411,
-0.00002341
],
[
-0.0022072,
-0.00199631,
-0.00034132
],
[
0.00097609,
0.0004884,
-0.00110257
],
[
0.00515275,
0.00357638,
0.00089796
],
[
-0.00128708,
-0.00292416,
0.00033232
],
[
-0.00511145,
-0.00170437,
-0.00001195
],
[
-0.00502461,
-0.00347132,
-0.00089795
],
[
-0.00097242,
-0.00048599,
0.00108211
],
[
0.00192773,
-0.0006407,
-0.00017222
],
[
0.00299386,
0.00012688,
-0.00009199
],
[
0.00121485,
-0.00151754,
0.00141809
],
[
0.00402277,
-0.00090404,
-0.00189922
],
[
0.00310288,
-0.00048681,
-0.0020521
],
[
-0.00136995,
0.00148625,
-0.00149175
],
[
-0.00041422,
-0.00238889,
-0.00028122
],
[
0.00098739,
0.00175378,
-0.00099497
],
[
0.00009437,
0.00043777,
-0.0016566
],
[
-0.00094188,
-0.00116533,
-0.00010023
],
[
-0.00014778,
-0.00113756,
0.00127813
],
[
-0.00018174,
0.00247117,
0.00012132
],
[
0.00134391,
0.00220799,
-0.00027346
],
[
-0.00134522,
-0.00220786,
0.00027827
],
[
-0.00122053,
-0.00064031,
0.00113925
],
[
-0.00134064,
0.0006334,
0.00043557
],
[
0.00093727,
0.00115903,
0.00010063
],
[
-0.0000883,
-0.00044131,
0.00165822
],
[
0.00056312,
0.00142652,
-0.00076802
],
[
-0.00112834,
-0.00045676,
-0.00120962
],
[
-0.00060975,
-0.00045631,
-0.00085433
],
[
0.00063937,
0.00046892,
0.00082091
],
[
0.00129619,
0.00069022,
0.00015515
],
[
-0.00130487,
-0.00068118,
-0.00014327
],
[
0.00136576,
0.00090462,
-0.00114008
],
[
0.00116069,
0.00064207,
-0.00040068
],
[
0.0011625,
0.00044815,
0.00119784
],
[
-0.00058707,
-0.00141958,
0.00078988
],
[
0.00027329,
-0.00191336,
-0.00067364
],
[
-0.00028741,
0.00189148,
0.00067591
],
[
0.0013783,
-0.00062151,
-0.00044937
],
[
0.00119727,
0.00063857,
-0.00112156
],
[
-0.00115469,
-0.00059476,
0.00042538
],
[
-0.00136383,
-0.0009153,
0.00110459
],
[
0.00021917,
-0.00248024,
-0.00013518
],
[
0.00013536,
0.00112808,
-0.00126826
],
[
-0.00004179,
-0.00035839,
0.00291794
],
[
0.00004743,
0.00032885,
-0.00290782
],
[
-0.00095232,
-0.00174923,
0.00098193
],
[
0.00289455,
0.00071167,
-0.00208302
],
[
-0.00111709,
-0.0012026,
-0.00123368
],
[
-0.00022806,
-0.00047635,
0.00038385
],
[
-0.00071249,
0.00018499,
0.00170832
],
[
0.00237976,
0.00201756,
-0.00131346
],
[
0.00023345,
0.00046975,
-0.00038449
],
[
0.00112187,
0.00121078,
0.00124319
],
[
-0.00360332,
-0.00074333,
0.00259369
],
[
0.00005568,
0.00116361,
-0.00050791
],
[
-0.0007996,
0.00046003,
-0.00012114
],
[
0.00242594,
-0.00065902,
0.00163041
],
[
-0.00249571,
-0.00127893,
0.00090584
],
[
0.00111446,
0.00021742,
-0.00138305
],
[
-0.00241803,
0.00066494,
-0.00161722
],
[
0.00084066,
-0.00050199,
0.00014327
],
[
0.00052448,
0.00087244,
0.00151044
],
[
0.00071149,
-0.00019302,
-0.00169374
],
[
-0.00021665,
-0.00041433,
-0.00172959
],
[
0.00357709,
0.00255567,
0.00164258
],
[
-0.0028692,
-0.00071195,
0.00212411
],
[
-0.00053458,
-0.00086737,
-0.00150707
],
[
-0.00359273,
-0.00255603,
-0.00161937
],
[
0.00020695,
0.00041588,
0.00174111
],
[
-0.00109488,
-0.00021568,
0.00141241
],
[
0.00245565,
0.00129304,
-0.000928
],
[
-0.00229035,
-0.00261073,
0.00257088
],
[
-0.00079444,
-0.00124023,
0.00106611
],
[
-0.00002171,
-0.00116156,
0.00055516
],
[
0.00356525,
0.00072341,
-0.00260875
],
[
0.00078039,
0.00124359,
-0.0010533
],
[
0.00229998,
0.00260425,
-0.0026023
],
[
-0.0023588,
-0.00201871,
0.00134419
],
[
0.00150631,
0.00167734,
0.00015998
],
[
-0.00075377,
-0.00093482,
-0.00042969
],
[
-0.00001821,
-0.00012936,
-0.00045233
],
[
0.0013039,
0.00043622,
-0.00029855
],
[
0.00020267,
0.0019584,
0.001029
],
[
0.00003005,
0.00013211,
0.00045876
],
[
0.00076805,
0.00092803,
0.00043699
],
[
-0.00041177,
-0.00077106,
0.00067268
],
[
-0.00138237,
0.00066056,
0.00177651
],
[
0.00104061,
-0.00000841,
0.00139973
],
[
-0.00046287,
0.00152457,
0.00007953
],
[
-0.00194634,
0.00000272,
0.00005992
],
[
-0.00046888,
-0.00021553,
0.00068074
],
[
0.00047481,
-0.00151339,
-0.00006847
],
[
-0.00102707,
0.00000577,
-0.00140233
],
[
0.00072969,
0.00177721,
-0.00043104
],
[
-0.00133717,
-0.00043231,
0.00031661
],
[
0.000122,
0.00282591,
-0.00088911
],
[
0.00037499,
0.00036801,
0.00012315
],
[
-0.00150657,
-0.00167037,
-0.00017926
],
[
-0.00075853,
-0.00178564,
0.0004529
],
[
-0.00036118,
-0.00037869,
-0.0001217
],
[
-0.00016267,
-0.00279248,
0.00088994
],
[
0.0004828,
0.00022335,
-0.00069612
],
[
0.00191648,
0.00000677,
-0.00003437
],
[
-0.00078357,
0.00044154,
0.00068017
],
[
0.00223974,
0.0016374,
0.000045
],
[
0.00141195,
-0.00066335,
-0.00175264
],
[
0.00038213,
0.00076395,
-0.00065052
],
[
-0.00225574,
-0.00165912,
-0.00004162
],
[
0.00078254,
-0.000428,
-0.00066227
],
[
-0.00019662,
-0.00197105,
-0.00104188
]
] |
[] | null | null | null | -166.003687
| null | null | 0.007426
| 0.002613
| null |
CO_6056298624237022108566184
|
6056298624237022108566184707174550490541283623564815926315048436347639191931631893818219159296921776962008242620656678104474463679612800220710503954526578
|
9531065891918110664934356984726622329308903990384996022798039637019738318600253746083595187486002564498350019727651067337665641965882626239658532755084124
|
[
[
20.924,
0,
1.281225481267961e-15
],
[
-1.1754159978216296e-15,
19.196,
1.1754159978216296e-15
],
[
0,
0,
17.765
]
] |
[
[
4.35051808,
1.19975,
14.728961499999999
],
[
0.8804819199999988,
17.99625,
5.846461500000001
],
[
9.58151808,
1.19975,
11.918538500000002
],
[
16.57348192,
3.5992500000000005,
3.0360385000000014
],
[
4.35051808,
5.99875,
14.728961499999999
],
[
0.8804819199999997,
3.5992500000000005,
5.8464615
],
[
9.58151808,
5.99875,
11.918538500000004
],
[
16.57348192,
8.39825,
3.0360385000000014
],
[
4.350518079999999,
10.79775,
14.7289615
],
[
0.8804819199999994,
8.39825,
5.846461500000001
],
[
9.58151808,
10.79775,
11.918538500000004
],
[
16.57348192,
13.19725,
3.036038500000002
],
[
4.350518079999999,
15.596750000000002,
14.7289615
],
[
0.8804819199999991,
13.19725,
5.846461500000001
],
[
9.581518079999999,
15.596750000000002,
11.918538500000004
],
[
16.57348192,
17.99625,
3.0360385000000023
],
[
14.81251808,
1.19975,
14.7289615
],
[
11.342481919999997,
17.99625,
5.846461500000002
],
[
20.04351808,
1.19975,
11.918538500000004
],
[
6.11148192,
3.5992500000000005,
3.0360385000000005
],
[
14.81251808,
5.99875,
14.7289615
],
[
11.342481919999999,
3.5992500000000005,
5.846461500000001
],
[
20.04351808,
5.99875,
11.918538500000004
],
[
6.111481919999999,
8.39825,
3.036038500000001
],
[
14.81251808,
10.79775,
14.7289615
],
[
11.342481919999999,
8.39825,
5.846461500000001
],
[
20.04351808,
10.79775,
11.918538500000004
],
[
6.111481919999999,
13.19725,
3.0360385000000014
],
[
14.812518079999998,
15.596750000000002,
14.7289615
],
[
11.342481919999999,
13.19725,
5.846461500000002
],
[
20.04351808,
15.596750000000002,
11.918538500000004
],
[
6.111481919999999,
17.99625,
3.0360385000000014
],
[
14.015313679999998,
8.39825,
9.985528850000001
],
[
17.37068632,
15.596750000000002,
7.779471150000003
],
[
1.67768632,
1.19975,
1.1030288500000003
],
[
3.553313679999999,
17.99625,
9.985528850000001
],
[
6.908686319999999,
1.19975,
7.779471150000002
],
[
19.24631368,
3.5992500000000005,
16.66197115
],
[
1.6776863199999996,
5.99875,
1.1030288500000005
],
[
3.55331368,
3.5992500000000005,
9.98552885
],
[
6.908686319999999,
5.99875,
7.779471150000002
],
[
19.24631368,
8.39825,
16.66197115
],
[
1.6776863199999994,
10.79775,
1.1030288500000007
],
[
3.5533136799999996,
8.39825,
9.98552885
],
[
6.908686319999998,
10.79775,
7.779471150000002
],
[
19.24631368,
13.19725,
16.661971150000003
],
[
1.6776863199999992,
15.596750000000002,
1.1030288500000012
],
[
3.553313679999999,
13.19725,
9.985528850000001
],
[
6.908686319999998,
15.596750000000002,
7.779471150000003
],
[
19.24631368,
17.99625,
16.661971150000003
],
[
12.139686320000001,
1.19975,
1.103028850000001
],
[
14.015313679999997,
17.99625,
9.985528850000001
],
[
17.37068632,
1.19975,
7.779471150000002
],
[
8.78431368,
3.5992500000000005,
16.66197115
],
[
12.139686320000001,
5.99875,
1.1030288500000012
],
[
14.015313679999998,
3.5992500000000005,
9.985528850000001
],
[
17.37068632,
5.99875,
7.779471150000003
],
[
8.78431368,
8.39825,
16.66197115
],
[
12.139686320000001,
10.79775,
1.1030288500000014
],
[
17.37068632,
10.79775,
7.779471150000003
],
[
8.78431368,
13.19725,
16.66197115
],
[
12.13968632,
15.596750000000002,
1.1030288500000018
],
[
14.015313679999998,
13.19725,
9.985528850000001
],
[
8.784313679999999,
17.99625,
16.66197115
],
[
3.5225554,
3.5992500000000005,
17.736576
],
[
1.708444599999999,
15.596750000000002,
8.854076000000003
],
[
8.753555399999998,
17.99625,
8.910924000000003
],
[
17.401444599999998,
5.99875,
0.028424000000001434
],
[
3.5225553999999994,
8.39825,
17.736576
],
[
1.7084446,
1.19975,
8.854076000000001
],
[
8.7535554,
3.5992500000000005,
8.910924000000001
],
[
17.401444599999998,
10.79775,
0.02842400000000173
],
[
3.522555399999999,
13.19725,
17.736576
],
[
1.7084445999999995,
5.99875,
8.854076000000001
],
[
8.7535554,
8.39825,
8.910924000000003
],
[
17.401444599999998,
15.596750000000002,
0.02842400000000202
],
[
3.522555399999999,
17.99625,
17.736576
],
[
1.7084445999999993,
10.79775,
8.854076000000001
],
[
8.7535554,
13.19725,
8.910924000000003
],
[
17.401444599999998,
1.19975,
0.02842400000000114
],
[
13.9845554,
3.5992500000000005,
17.736576
],
[
12.170444599999998,
15.596750000000002,
8.854076000000003
],
[
19.2155554,
17.99625,
8.910924000000003
],
[
6.9394446,
5.99875,
0.028424000000000792
],
[
13.9845554,
8.39825,
17.736576
],
[
12.1704446,
1.19975,
8.854076000000001
],
[
19.2155554,
3.5992500000000005,
8.910924000000003
],
[
6.939444599999999,
10.79775,
0.028424000000001087
],
[
13.9845554,
13.19725,
17.736576
],
[
12.1704446,
5.99875,
8.854076000000003
],
[
19.2155554,
8.39825,
8.910924000000003
],
[
6.939444599999999,
15.596750000000002,
0.028424000000001382
],
[
13.984555399999998,
17.99625,
17.736576000000003
],
[
12.1704446,
10.79775,
8.854076000000003
],
[
19.2155554,
13.19725,
8.910924000000003
],
[
6.9394446,
1.19975,
0.0284240000000005
],
[
3.1260456,
1.19975,
3.7814579000000004
],
[
2.104954399999999,
17.99625,
12.663957900000003
],
[
8.3570456,
1.19975,
5.101042100000001
],
[
17.7979544,
3.5992500000000005,
13.983542100000001
],
[
3.1260455999999994,
5.99875,
3.7814579000000004
],
[
2.1049544,
3.5992500000000005,
12.663957900000002
],
[
8.3570456,
5.99875,
5.101042100000001
],
[
17.7979544,
8.39825,
13.983542100000001
],
[
3.1260455999999994,
10.79775,
3.781457900000001
],
[
2.1049543999999996,
8.39825,
12.663957900000002
],
[
8.3570456,
10.79775,
5.101042100000001
],
[
17.7979544,
13.19725,
13.983542100000001
],
[
3.126045599999999,
15.596750000000002,
3.7814579000000013
],
[
2.104954399999999,
13.19725,
12.663957900000003
],
[
8.357045599999998,
15.596750000000002,
5.101042100000002
],
[
17.7979544,
17.99625,
13.983542100000001
],
[
13.5880456,
1.19975,
3.781457900000001
],
[
12.566954399999998,
17.99625,
12.663957900000003
],
[
18.8190456,
1.19975,
5.101042100000001
],
[
7.3359544,
3.5992500000000005,
13.9835421
],
[
13.5880456,
5.99875,
3.7814579000000013
],
[
12.5669544,
3.5992500000000005,
12.663957900000003
],
[
18.8190456,
5.99875,
5.101042100000002
],
[
7.335954399999999,
8.39825,
13.983542100000001
],
[
13.5880456,
10.79775,
3.7814579000000013
],
[
12.5669544,
8.39825,
12.663957900000003
],
[
18.8190456,
10.79775,
5.101042100000002
],
[
7.335954399999999,
13.19725,
13.983542100000001
],
[
13.588045599999997,
15.596750000000002,
3.7814579000000017
],
[
12.5669544,
13.19725,
12.663957900000003
],
[
18.8190456,
15.596750000000002,
5.101042100000002
],
[
7.335954399999999,
17.99625,
13.983542100000001
],
[
0.3358301999999999,
1.19975,
15.733216950000001
],
[
4.895169799999999,
17.99625,
6.850716950000002
],
[
5.5668302,
1.19975,
10.91428305
],
[
20.5881698,
3.5992500000000005,
2.0317830500000014
],
[
0.3358301999999996,
5.99875,
15.733216950000001
],
[
4.8951698,
3.5992500000000005,
6.850716950000001
],
[
5.5668302,
5.99875,
10.91428305
],
[
20.5881698,
8.39825,
2.031783050000002
],
[
0.3358301999999993,
10.79775,
15.733216950000001
],
[
4.895169799999999,
8.39825,
6.850716950000001
],
[
5.566830199999999,
10.79775,
10.914283050000002
],
[
20.5881698,
13.19725,
2.0317830500000023
],
[
0.335830199999999,
15.596750000000002,
15.733216950000003
],
[
4.895169799999999,
13.19725,
6.850716950000001
],
[
5.566830199999999,
15.596750000000002,
10.914283050000002
],
[
20.5881698,
17.99625,
2.0317830500000023
],
[
10.7978302,
1.19975,
15.733216950000001
],
[
15.357169799999998,
17.99625,
6.850716950000002
],
[
16.028830199999998,
1.19975,
10.914283050000002
],
[
10.1261698,
3.5992500000000005,
2.031783050000001
],
[
10.7978302,
5.99875,
15.733216950000003
],
[
15.3571698,
3.5992500000000005,
6.850716950000001
],
[
16.028830199999998,
5.99875,
10.914283050000002
],
[
10.1261698,
8.39825,
2.0317830500000014
],
[
10.7978302,
10.79775,
15.733216950000003
],
[
15.3571698,
8.39825,
6.850716950000002
],
[
16.028830199999998,
10.79775,
10.914283050000002
],
[
10.1261698,
13.19725,
2.0317830500000014
],
[
10.797830199999998,
15.596750000000002,
15.733216950000003
],
[
15.3571698,
13.19725,
6.850716950000002
],
[
16.028830199999998,
15.596750000000002,
10.914283050000002
],
[
10.126169799999998,
17.99625,
2.031783050000002
]
] |
[
true,
true,
true
] |
Cs32I96Pb30Zn2
|
Cs16I48Pb15Zn
|
A48B16C15D
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.1875,
0.0125
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
30,
30,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"yellow2Zn8_8"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9421/MD_8140240539361301465299421.json
| null |
{"dopant": "Zn", "num_substites": 2, "phase": "yellow", "relaxed_cell": [[21.81874436, 0.07527795, -0.01856066], [0.06712797, 19.53627392, -0.04014497], [-0.01452272, -0.03678859, 18.21888796]], "relaxed_positions": [[4.646525943724448, 1.190591867156424, 15.051213153768664], [1.0366174166797384, 18.38917711943641, 5.846719904455226], [10.132749164808816, 1.22037002120564, 12.26144523989894], [17.153247715443488, 3.7367560951877703, 3.1385685700023975], [4.632201276198816, 6.091116871723751, 15.041547788470995], [0.7788822876911855, 3.6645488437943596, 5.938126147601058], [9.942142005820264, 6.032015665563589, 12.312706513044773], [17.26186568441133, 8.641301066687673, 3.0738639277071322], [4.652530867779533, 10.982637695333272, 15.020934555392731], [0.7756292179237412, 8.588023726914232, 5.919101465546356], [10.147559261534488, 10.938490907274195, 12.230570677297507], [17.140195381009363, 13.506498963173353, 3.226892983995137], [4.71057196842692, 15.860728961392551, 15.015088323104518], [0.8312001609655115, 13.482701877725804, 5.928855740202493], [10.203130204576258, 15.833169058085765, 12.240324951953644], [17.182924618711215, 18.39274575534018, 3.1141390220743963], [15.577128097056516, 1.2234407198122292, 15.042442157497604], [11.722778153630331, 18.338865501684644, 5.940555641052877], [21.015154731443435, 1.280617982119658, 12.270175144671914], [6.265105508775552, 3.6943269978435755, 3.1483582337313365], [15.614579163788786, 6.103724979659821, 15.026726735425603], [11.715221081056566, 3.679578832880342, 5.910835582828088], [21.07472562886967, 6.157605233315356, 12.200310116447122], [6.268187454073081, 8.560463823607448, 3.144338094395483], [15.65730840149064, 10.989971771826648, 14.913972773504863], [11.786604212569586, 8.557972116177218, 5.977218844342674], [20.98591184726804, 11.056339659686266, 12.244964300492512], [6.326228554720466, 13.438555089666727, 3.1384918621072675], [15.535638098088672, 15.855169668312328, 15.067001829792867], [11.81159193523196, 13.440131075313735, 5.8959014570074855], [21.010899569930412, 15.938498618822779, 12.163646913157326], [6.3465581463011835, 18.330075913276247, 3.1178786290290055], [13.86366077766597, 7.993283782890789, 10.546926746842336], [18.93384300483403, 16.503186952109207, 7.593939010657663], [1.8010984071097205, 1.2343108761388528, 1.0465901193930787], [3.7559831933398824, 18.29901508102182, 10.16194072961987], [7.229321548089614, 1.226191482220657, 8.026015327369377], [20.03669074856986, 3.7037638278632414, 17.091686902891674], [1.799797119990188, 6.11451090921478, 1.0635321491968617], [3.682309904410386, 3.6587273827793423, 10.17355606013062], [7.222776229160118, 6.12217770397818, 7.997485687880131], [20.068972938565214, 8.596990046635037, 17.08952611653257], [1.8349628754633036, 11.009890328065007, 1.0687511422798417], [3.6387931740751753, 8.561429035809656, 10.147998190160381], [7.276814155320871, 10.985627703988666, 7.995276372954609], [20.092830476487787, 13.487723389205721, 17.135198805918414], [1.8654188342214035, 15.887906190736778, 1.03723618334643], [3.701945267179129, 13.435565081011335, 10.164150044545393], [7.339966248424825, 15.859763749190341, 8.011428227339618], [20.082128478879348, 18.343081868024157, 17.08918273279205], [12.693685063930143, 1.2564329871367586, 1.0893238246083228], [14.689756636942066, 18.152540388380263, 10.208498416565032], [18.120926660776753, 1.3274419549474912, 7.98874232231431], [9.110533045390278, 3.650607988861147, 17.15298126810692], [12.715375303620652, 6.1533888669758445, 1.0516830247079474], [14.609449151723243, 3.6327548600525086, 10.19226840518569], [18.107747145557937, 6.343930346619735, 7.9323673409349675], [9.113340588278598, 8.533286594263222, 17.12219023415357], [12.704673306012216, 11.008747345794278, 1.005666951581586], [17.98474603730144, 11.109484845680486, 7.903422912686454], [9.143796547036695, 13.411302456934992, 17.09067527522016], [12.728530843934788, 15.89948068836496, 1.05133964096743], [14.81275774519856, 13.386985889319513, 10.237442844813545], [9.178962302509813, 18.30668187578522, 17.095894268303137], [3.6672453689090556, 3.6450310430045616, 18.14209308098407], [1.8555009911642963, 15.875113096141318, 9.022760959299541], [9.194106986161154, 18.35137508722419, 9.131107133665644], [18.185773528439004, 6.180638284255774, -0.0017325226834642021], [3.679332168317792, 8.517653134431198, 18.15419371226715], [1.8220555920203398, 1.228729891389011, 9.053612680097418], [9.08957586047966, 3.656188973610989, 9.145958707402581], [18.197112565205757, 11.074178721907503, -0.0140749884471899], [3.71322154298942, 13.39873827439515, 18.132627954977373], [1.7846524363388447, 6.069817697775806, 9.028319283834355], [9.123258431335705, 8.546079688858685, 9.136665458200456], [18.221107503279057, 15.953368295813727, 0.0543904005482364], [3.739219766884021, 18.296657592104932, 18.117214492382754], [1.7246647166790916, 11.07157611742199, 9.048675629592623], [9.25409470582091, 13.34961666757801, 9.110750787907378], [18.160678945107332, 1.3060688221847316, 0.023322661459841697], [14.569696867392667, 3.6541279928152677, 18.15768806604016], [12.752275814615272, 15.904068909589148, 9.029339936250441], [20.26329365036613, 18.447276601532405, 8.944220426608894], [7.239539655615978, 6.12453519289507, 0.0422119251172441], [14.57639627922094, 8.543102439186272, 18.086475356951762], [12.791783206809065, 1.3000117190185692, 9.031400210497457], [19.938592605690935, 3.6601850959814306, 9.149610517002541], [7.265537879510582, 11.02245451060485, 0.026798462522624994], [14.600391217294243, 13.422292013092495, 18.15494074594719], [12.534210132133868, 6.049194133467594, 9.196645330891107], [20.045227967884728, 8.592401825410853, 9.11152582124956], [7.299427254182209, 15.903539650568801, 0.005232705232846795], [14.611730254060996, 18.315832450744225, 18.142598280183464], [13.22928001826712, 10.265903381335841, 9.34919107370994], [19.56822376423288, 14.23056735366416, 8.79167468379006], [7.2443860835909435, 1.2398878219954386, 0.057478306515930194], [3.22068653142426, 1.2734918486276827, 3.843230154607525], [2.325600878062334, 18.290597905324745, 12.93705770799086], [8.6301763408602, 1.2468546426205456, 5.226723603564799], [18.64560911039113, 3.719915808597398, 14.26964417339166], [3.172785261487032, 6.116389695581181, 3.87156165123321], [2.281455111639803, 3.6380642223794544, 12.972847783935203], [8.653158544437664, 6.130594879675256, 5.222368709509142], [18.690795596687803, 8.551134685932995, 14.279090154908571], [3.223823732554943, 11.00989028609533, 3.8691718657556446], [2.2671931924187647, 8.55077045135564, 12.952455828828354], [8.69384199466173, 10.982218240231537, 5.211058564630877], [18.714791979426387, 13.525176141623323, 14.36010277157197], [3.2836615815593646, 15.879343348889837, 3.831030618915138], [2.2849174278382702, 13.438974544768461, 12.948367852869124], [8.711566230081235, 15.870422333644358, 5.206970588671646], [18.690573302541168, 18.339425955012235, 14.289383571544853], [14.084766702108872, 1.240281006402602, 3.9113665541083416], [13.22171012415986, 18.329894581828388, 12.951174096288597], [19.513853557265154, 1.3088567513652118, 5.19218446900968], [7.69094492107574, 3.6114270163723172, 14.356341232892476], [14.10693047995883, 6.157044779987765, 3.8514821859551445], [13.216522255234844, 3.6513400636347875, 12.988826258490318], [19.57579365834014, 6.16657615317161, 5.189691661211403], [7.695097840940636, 8.541849436110164, 14.328395798584863], [14.082711803073614, 10.971294593376678, 3.780762985928031], [13.0388343977188, 8.337540365450536, 13.03779179483797], [19.592372646580795, 11.16306163348516, 5.16446326769931], [7.754935689945057, 13.41130249890467, 14.290254551744354], [14.106708185812199, 15.945336049067004, 3.861775602591428], [13.205131135919205, 13.333409101514839, 12.97640248980069], [19.7586693847812, 16.158930369549463, 5.103073962662031], [7.805974161012969, 18.30480308941882, 14.28786476626679], [0.2552556488616513, 1.1673310590255785, 16.22870516728901], [5.28346182130915, 18.257448538775083, 7.101689212225294], [5.729974768822669, 1.2128586930306717, 11.08320190952998], [21.557362781831163, 3.748875296630325, 1.9198056928616625], [0.2824859063753301, 6.057743777571175, 16.218839665052833], [5.181656683677332, 3.672060171969328, 7.116369477970022], [5.695297601190848, 6.163744246224918, 11.057737205274705], [21.582796491850097, 8.648232888845422, 1.9284035913480981], [0.305002548890535, 10.95362252062146, 16.225492285682154], [5.186589306828943, 8.561378402683237, 7.102612726638065], [5.717169599379821, 10.954517203753175, 11.042054997572214], [21.645729484438387, 13.550462309389282, 1.9675877617378532], [0.3215728095284448, 15.844132945576222, 16.217341219752534], [5.261589823120179, 13.466675581246824, 7.117371419927787], [5.792170115671055, 15.859814382316763, 11.056813690861935], [21.650603633885844, 18.422711991370385, 1.9061525040461196], [11.173013030668839, 1.2113215183696748, 16.261205034638337], [16.582513948826456, 17.7805857203863, 7.296962376495918], [16.663062434716554, 1.2210948375270663, 11.063052125779132], [10.65637580363835, 3.717587805974421, 1.9708662202109892], [11.146900148614158, 6.073758743629611, 16.234713253453883], [16.067313377783446, 3.739101977472934, 7.117958601720869], [16.214989833673542, 6.715885014613701, 10.84390338100408], [10.657186612971554, 8.577059839423777, 1.9420851977474647], [11.151774298061609, 10.946008425610717, 16.173277995762145], [16.24721417905137, 8.663756461957309, 6.85856247487916], [17.031935130579335, 11.351812372524059, 11.097420992708024], [10.673756873609463, 13.467570264378539, 1.9339341318178453], [11.214707290649907, 15.848237846154577, 16.2124621661519], [15.765568651920667, 13.14465836247594, 7.043444764791975], [16.550289603448636, 15.83271427304269, 11.28230328262084], [10.69627351612467, 18.363449007428823, 1.9405867524471654]], "relaxed_pressure": 0.016560343333333335, "space_group_number": 2, "supercell": "2x4x1", "hash": "8140240539361301465299421489561006481910121155490182017243237481110281515158273589029285363938494956281895229035737572273127677104771971225947908512213952", "id": "MD_8140240539361301465299421"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1055758504135291988563256
|
10557585041352919885632568382093397508588331757790328185476935877650554530740210560792026922424598500746512503733846718469516756891505772508014206988346711
| 2025-04-16T16:08:27
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.661005
|
[
[
-0.00136346,
0.00172993,
-0.00213849
],
[
-0.00073312,
0.00050481,
0.00062832
],
[
0.00175476,
-0.00042647,
-0.00207657
],
[
-0.003545,
0.00102409,
0.00087747
],
[
-0.00155005,
0.00179581,
-0.00220537
],
[
-0.00051192,
0.00037714,
0.00067639
],
[
0.00196834,
-0.00038402,
-0.00225257
],
[
-0.00348692,
0.0009455,
0.00090262
],
[
0.00260011,
0.00316454,
0.00232062
],
[
-0.00325484,
-0.00211264,
-0.00021961
],
[
0.00346562,
-0.00087279,
-0.00101582
],
[
-0.00183395,
0.00012288,
0.00203474
],
[
0.00259463,
0.0029891,
0.0024452
],
[
-0.003056,
-0.00200422,
-0.00031867
],
[
0.00345825,
-0.00090945,
-0.00102665
],
[
-0.00184011,
0.00025928,
0.00223286
],
[
0.00045836,
-0.0003365,
-0.00056375
],
[
0.00157026,
-0.0017031,
0.00229704
],
[
0.00239487,
-0.00139967,
-0.00160914
],
[
-0.00225865,
0.00496155,
-0.00230521
],
[
0.00053487,
-0.00033511,
-0.0006792
],
[
0.00146596,
-0.00173789,
0.00239725
],
[
0.0022929,
-0.00134862,
-0.00153526
],
[
-0.0022004,
0.00486012,
-0.0022733
],
[
0.00311841,
0.00205782,
0.00028399
],
[
-0.00244017,
-0.00318331,
-0.00244543
],
[
0.00219807,
-0.00478646,
0.00225082
],
[
-0.00240229,
0.00115462,
0.00178522
],
[
0.00310359,
0.00216304,
0.00029053
],
[
-0.00244015,
-0.00305934,
-0.00244339
],
[
0.00220063,
-0.00497362,
0.00250704
],
[
-0.00228772,
0.00123137,
0.00154048
],
[
-0.00040368,
-0.00098886,
-0.00019848
],
[
-0.00033376,
-0.00072806,
-0.0003306
],
[
-0.00092247,
-0.00028511,
-0.0010715
],
[
-0.000478,
0.00029745,
-0.00113028
],
[
0.00097106,
-0.00021423,
-0.00054183
],
[
0.00074397,
0.00064223,
-0.00031299
],
[
-0.00064025,
-0.00084841,
-0.00074621
],
[
-0.00051199,
0.00092203,
-0.00032423
],
[
-0.00097984,
-0.00010913,
0.00070961
],
[
0.00058179,
0.00043107,
0.0002893
],
[
0.00003779,
-0.00119201,
0.00089322
],
[
-0.00091473,
-0.00147137,
0.00052278
],
[
-0.00004356,
0.00056256,
-0.00011003
],
[
0.00066796,
-0.00112428,
0.00012003
],
[
0.00039025,
-0.00048422,
0.00101608
],
[
-0.00120395,
-0.00118231,
0.00040456
],
[
-0.0006885,
0.00080032,
0.00011997
],
[
0.00010474,
-0.00037082,
-0.00071789
],
[
-0.0002246,
0.00169068,
-0.00100188
],
[
0.00129751,
0.00156109,
-0.00045619
],
[
-0.00071047,
-0.00002497,
0.00035633
],
[
0.00062376,
0.00030949,
-0.00002617
],
[
0.00069566,
0.00183771,
-0.00145512
],
[
0.0010648,
0.00115447,
-0.00028703
],
[
0.00056908,
-0.00028997,
0.00003892
],
[
-0.00052785,
-0.00108901,
0.00014188
],
[
-0.00026148,
0.00163809,
0.00059398
],
[
0.00073685,
-0.00126082,
0.00047509
],
[
-0.0006496,
0.00033813,
-0.00049705
],
[
0.00036766,
0.00116672,
0.00040814
],
[
0.00074083,
-0.00038218,
0.00086867
],
[
0.00047454,
0.00034913,
0.00001974
],
[
0.00007195,
-0.00124826,
-0.00022665
],
[
-0.00022269,
0.00058394,
0.00078399
],
[
0.00087779,
-0.00007746,
0.00024174
],
[
-0.00086955,
0.00112615,
0.00008988
],
[
0.00007009,
-0.00118148,
-0.00020719
],
[
-0.00021229,
0.0006153,
0.00048897
],
[
0.0009397,
-0.00042199,
0.00051401
],
[
-0.00090122,
0.00123893,
0.00014939
],
[
0.00219302,
0.00270408,
0.00008678
],
[
-0.00006419,
-0.00381837,
-0.00028766
],
[
0.00086732,
-0.00143164,
0.00013395
],
[
-0.00088716,
0.00031126,
-0.00079061
],
[
0.00217917,
0.00256507,
-0.0004432
],
[
-0.00001836,
-0.00389308,
0.0000128
],
[
0.00085923,
-0.0013939,
-0.00033378
],
[
-0.00097868,
0.0002031,
0.00026907
],
[
0.00022537,
-0.00064797,
-0.00066023
],
[
-0.00004464,
0.00115751,
0.00012256
],
[
0.00028396,
-0.00023134,
-0.00034601
],
[
-0.00052396,
0.00255028,
-0.00000816
],
[
0.00020664,
-0.00065253,
-0.00039331
],
[
0.00001045,
0.00113935,
-0.00024074
],
[
0.00028839,
-0.00017995,
-0.00008303
],
[
-0.0004247,
0.00273619,
-0.00029681
],
[
0.00015389,
0.00381987,
0.00041103
],
[
-0.00226064,
-0.00267511,
0.00018623
],
[
0.0004786,
-0.00269286,
0.00044691
],
[
-0.00028471,
0.00028987,
0.00023744
],
[
0.00013357,
0.00386905,
0.00047737
],
[
-0.00217874,
-0.0026774,
0.00005199
],
[
0.00056429,
-0.00247551,
5.2e-7
],
[
-0.00026722,
0.00014128,
0.00008828
],
[
-0.00110755,
0.00081497,
-0.00016984
],
[
0.00129356,
-0.0021142,
-0.0023426
],
[
-0.00038421,
-0.00105762,
0.00058276
],
[
0.00028402,
0.00072796,
0.00081749
],
[
0.00107126,
-0.00176403,
0.00171895
],
[
-0.000958,
0.00185059,
0.0005791
],
[
0.00072234,
0.00068745,
-0.00121702
],
[
-0.00001367,
0.00004943,
0.00009382
],
[
-0.00093455,
0.00111128,
-0.00017844
],
[
0.00117522,
-0.00215575,
-0.00250635
],
[
-0.00012979,
-0.00100666,
0.00049904
],
[
0.00023561,
0.00076952,
0.00078308
],
[
0.00140219,
-0.00110487,
0.00189863
],
[
-0.00081352,
0.00177631,
0.00063426
],
[
0.00080282,
0.00049957,
-0.00139721
],
[
-4.2e-7,
0.00004891,
0.00012139
],
[
0.0001659,
0.0003463,
0.00125857
],
[
0.00001616,
-0.00112051,
-0.00042164
],
[
-0.00064905,
-0.00056641,
0.00136038
],
[
-0.00047547,
0.00021481,
0.00010851
],
[
0.00100585,
-0.00023007,
0.00034952
],
[
-0.00010239,
0.00074119,
0.00019997
],
[
-0.00012462,
0.00123969,
-0.00070794
],
[
-0.00030645,
-0.00107638,
-0.00067206
],
[
-0.00010151,
-0.00004804,
0.00130192
],
[
-0.00010524,
-0.00128911,
-0.00030327
],
[
-0.00050837,
-0.00086119,
0.00130165
],
[
-0.00022121,
0.00009703,
0.00005043
],
[
0.00110597,
-0.00019125,
0.00036413
],
[
0.00017909,
0.00104589,
-0.00003141
],
[
0.00051176,
0.00088706,
-0.00060937
],
[
-0.00055896,
-0.00080012,
-0.00066538
],
[
-0.00142861,
0.00114115,
-0.00178071
],
[
0.00075256,
-0.00200068,
-0.00059625
],
[
-0.00072857,
-0.00162367,
-0.00028723
],
[
0.00147686,
0.00122402,
0.00156576
],
[
0.00061394,
-0.00177767,
0.00013306
],
[
-0.00115209,
0.00216119,
0.00238646
],
[
0.00117846,
0.00195669,
-0.00158187
],
[
0.00005648,
-0.00086661,
0.00058845
],
[
-0.00124365,
0.00181105,
-0.00156798
],
[
0.00094766,
-0.00189194,
-0.00063934
],
[
-0.00108636,
-0.00158848,
-0.00040315
],
[
0.0014963,
0.00147317,
0.00148765
],
[
0.00052553,
-0.0017046,
0.00012714
],
[
-0.00143245,
0.00189384,
0.002434
],
[
0.00073265,
0.0022699,
-0.00171875
],
[
0.0003202,
-0.00132191,
0.0005696
],
[
-0.00038176,
0.00112256,
-0.00015041
],
[
0.00001088,
-0.00078712,
-0.0001174
],
[
-0.00081749,
-0.00219352,
0.00166374
],
[
0.00000788,
0.00096943,
-0.00054169
],
[
0.0000021,
0.00027799,
-0.00115514
],
[
0.00016642,
0.00136161,
0.00027593
],
[
0.00099254,
0.00171414,
0.00032598
],
[
-0.0013624,
-0.00185932,
-0.0012972
],
[
-0.00062223,
0.00079451,
-0.00018356
],
[
0.00002042,
-0.00083584,
-0.00016742
],
[
-0.00099545,
-0.0021767,
0.00161172
],
[
-0.00023578,
0.00096268,
-0.00043617
],
[
-0.00040869,
-0.00020988,
-0.0010769
],
[
0.00004668,
0.00125937,
0.00028628
],
[
0.00059967,
0.00170286,
0.00025839
],
[
-0.00134147,
-0.00155624,
-0.00142259
]
] |
[] | null | null | null | -164.12897
| null | null | 0.005989
| 0.002014
| null |
CO_1282342729978481461318414
|
12823427299784814613184144945613373667412847671319371896424409499975030941528634472467869420034772126103684948330164953997533433270286633200079530697704112
|
10896731254388728033192799765485443031633180684400038918571362405881426084940132262310121779139272273650781558763471728589258381466386208663203569452916795
|
[
[
17.7122,
0,
1.0845594517928875e-15
],
[
-1.0503305737567189e-15,
17.1532,
1.0503305737567189e-15
],
[
0,
0,
24.9444
]
] |
[
[
4.073274634,
4.33204066,
3.1180500000000007
],
[
13.638748244,
12.821159339999998,
9.354150000000002
],
[
8.501324633999998,
17.109459339999997,
3.118050000000002
],
[
0.3545982439999994,
8.62034066,
21.82635
],
[
4.073274634,
4.33204066,
15.590250000000001
],
[
13.638748244,
12.821159339999998,
21.82635
],
[
8.501324633999998,
17.109459339999997,
15.590250000000003
],
[
0.3545982439999994,
8.62034066,
9.35415
],
[
4.073274633999999,
12.90864066,
3.118050000000001
],
[
13.638748244,
4.2445593399999995,
9.354150000000002
],
[
8.501324634,
8.53285934,
3.118050000000001
],
[
0.35459824399999995,
0.04374066,
21.82635
],
[
4.073274633999999,
12.90864066,
15.590250000000003
],
[
13.638748244,
4.2445593399999995,
21.82635
],
[
8.501324634,
8.53285934,
15.590250000000003
],
[
0.35459824399999995,
0.04374066,
9.35415
],
[
12.929551755999999,
4.33204066,
3.118050000000001
],
[
4.782648243999999,
12.821159339999998,
9.354150000000002
],
[
17.357424634,
17.109459339999997,
3.1180500000000024
],
[
9.210698244,
8.62034066,
21.82635
],
[
12.929551755999999,
4.33204066,
15.590250000000003
],
[
4.782648243999999,
12.821159339999998,
21.82635
],
[
17.357424634,
17.109459339999997,
15.590250000000003
],
[
9.210698244,
8.62034066,
9.354150000000002
],
[
12.929551755999999,
12.90864066,
3.118050000000002
],
[
4.782648244,
4.2445593399999995,
9.35415
],
[
17.357424634,
8.53285934,
3.118050000000002
],
[
9.210698244,
0.04374066,
21.82635
],
[
12.929551755999999,
12.90864066,
15.590250000000003
],
[
4.782648244,
4.2445593399999995,
21.82635
],
[
17.357424634,
8.53285934,
15.590250000000003
],
[
9.210698244,
0.04374066,
9.35415
],
[
13.28415,
0,
8.134195888446657e-16
],
[
13.28415,
0,
12.4722
],
[
-2.625826434391797e-16,
4.2883,
2.625826434391797e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
6.236100000000001
],
[
4.42805,
0,
6.2361
],
[
4.428049999999999,
8.5766,
7.963051498265814e-16
],
[
-2.625826434391797e-16,
4.2883,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
18.7083
],
[
4.42805,
0,
18.7083
],
[
4.428049999999999,
8.5766,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
7.877479303175392e-16
],
[
-2.625826434391797e-16,
4.2883,
6.2361
],
[
4.428049999999999,
8.5766,
6.236100000000001
],
[
4.42805,
0,
2.7113986294822187e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
12.4722
],
[
-2.625826434391797e-16,
4.2883,
18.7083
],
[
4.428049999999999,
8.5766,
18.7083
],
[
4.42805,
0,
12.4722
],
[
8.8561,
4.2883,
8.048623693356235e-16
],
[
8.8561,
12.864899999999999,
6.236100000000001
],
[
13.28415,
0,
6.236100000000001
],
[
13.28415,
8.5766,
1.338584875723025e-15
],
[
8.8561,
4.2883,
12.4722
],
[
8.8561,
12.864899999999999,
18.7083
],
[
13.28415,
0,
18.7083
],
[
13.28415,
8.5766,
12.472200000000003
],
[
8.8561,
12.864899999999999,
1.3300276562139828e-15
],
[
8.8561,
4.2883,
6.236100000000001
],
[
13.28415,
8.5766,
6.236100000000002
],
[
8.8561,
12.864899999999999,
12.472200000000003
],
[
8.8561,
4.2883,
18.7083
],
[
13.28415,
8.5766,
18.7083
],
[
0.010095953999999704,
4.820220731999999,
3.1180500000000007
],
[
17.702104046,
12.332979267999999,
9.354150000000002
],
[
4.437968831999999,
16.621279268,
3.1180500000000015
],
[
4.417954045999999,
9.108520731999999,
21.82635
],
[
0.010095953999999704,
4.820220731999999,
15.590250000000001
],
[
17.702104046,
12.332979267999999,
21.826350000000005
],
[
4.437968831999999,
16.621279268,
15.590250000000003
],
[
4.417954045999999,
9.108520731999999,
9.35415
],
[
0.010095953999999178,
13.396820731999998,
3.118050000000001
],
[
17.702104046,
3.7563792679999994,
9.354150000000002
],
[
4.437968831999999,
8.044679268,
3.118050000000001
],
[
4.417954046,
0.5319207319999999,
21.82635
],
[
0.010095953999999178,
13.396820731999998,
15.590250000000001
],
[
17.702104046,
3.7563792679999994,
21.82635
],
[
4.437968831999999,
8.044679268,
15.590250000000001
],
[
4.417954046,
0.5319207319999999,
9.35415
],
[
8.866195953999998,
4.820220731999999,
3.118050000000001
],
[
8.846004046,
12.332979267999999,
9.354150000000002
],
[
13.294068831999997,
16.621279268,
3.118050000000002
],
[
13.274054046,
9.108520731999999,
21.82635
],
[
8.866195953999998,
4.820220731999999,
15.590250000000001
],
[
8.846004046,
12.332979267999999,
21.82635
],
[
13.294068831999997,
16.621279268,
15.590250000000003
],
[
13.274054046,
9.108520731999999,
9.354150000000002
],
[
8.866195953999998,
13.396820731999998,
3.1180500000000015
],
[
8.846004046,
3.7563792679999994,
9.35415
],
[
13.294068831999999,
8.044679268,
3.1180500000000015
],
[
13.274054046,
0.5319207319999999,
21.82635
],
[
8.866195953999998,
13.396820731999998,
15.590250000000003
],
[
8.846004046,
3.7563792679999994,
21.82635
],
[
13.294068831999999,
8.044679268,
15.590250000000003
],
[
13.274054046,
0.5319207319999999,
9.35415
],
[
2.7044758179999993,
5.980634712,
24.498144684000003
],
[
15.007724181999999,
11.172565288,
5.789844684000003
],
[
7.132525817999999,
15.460865287999999,
6.682105872000003
],
[
1.7235741819999992,
10.268934711999998,
0.44625531600000073
],
[
15.007724181999999,
11.172565288,
0.4462553160000016
],
[
2.7044758179999993,
5.980634712,
6.682105872000002
],
[
1.7235741819999992,
10.268934711999998,
5.789844684000002
],
[
7.132525817999999,
15.460865287999999,
24.498144684000003
],
[
2.7044758179999993,
5.980634712,
12.026194128
],
[
15.007724181999999,
11.172565288,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
12.918455316
],
[
15.007724181999999,
11.172565288,
12.918455316000001
],
[
2.7044758179999993,
5.980634712,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
12.026194128000002
],
[
2.704475817999999,
14.557234711999998,
24.498144684000003
],
[
15.007724181999999,
2.595965288,
5.789844684000002
],
[
7.1325258179999995,
6.884265287999999,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
0.44625531600000024
],
[
15.007724181999999,
2.595965288,
0.44625531600000107
],
[
2.704475817999999,
14.557234711999998,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
5.789844684000001
],
[
7.1325258179999995,
6.884265287999999,
24.498144684000003
],
[
2.704475817999999,
14.557234711999998,
12.026194128000002
],
[
15.007724181999999,
2.595965288,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
19.154555316
],
[
1.723574182,
1.6921631799999999,
12.918455316
],
[
15.007724181999999,
2.595965288,
12.918455316000001
],
[
2.704475817999999,
14.557234711999998,
19.154555316
],
[
1.723574182,
1.6921631799999999,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
12.026194128
],
[
11.560575818,
5.980634712,
24.498144684000003
],
[
6.151624181999999,
11.172565288,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
6.682105872000003
],
[
10.579674182,
10.268934711999998,
0.4462553160000013
],
[
6.151624181999999,
11.172565288,
0.44625531600000107
],
[
11.560575818,
5.980634712,
6.682105872000002
],
[
10.579674182,
10.268934711999998,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
24.498144684000007
],
[
11.560575818,
5.980634712,
12.026194128000002
],
[
6.151624181999999,
11.172565288,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
19.154555316000003
],
[
10.579674182,
10.268934711999998,
12.918455316000001
],
[
6.151624181999999,
11.172565288,
12.918455316000001
],
[
11.560575818,
5.980634712,
19.154555316
],
[
10.579674182,
10.268934711999998,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
12.026194128000002
],
[
11.560575817999998,
14.557234711999998,
24.498144684000003
],
[
6.151624182,
2.595965288,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
0.4462553160000008
],
[
6.151624182,
2.595965288,
0.44625531600000057
],
[
11.560575817999998,
14.557234711999998,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
24.498144684000003
],
[
11.560575817999998,
14.557234711999998,
12.026194128000002
],
[
6.151624182,
2.595965288,
18.262294128
],
[
15.988625818,
6.884265287999999,
19.154555316
],
[
10.579674182,
1.6921631799999999,
12.918455316
],
[
6.151624182,
2.595965288,
12.918455316
],
[
11.560575817999998,
14.557234711999998,
19.154555316
],
[
10.579674182,
1.6921631799999999,
18.262294128
],
[
15.988625818,
6.884265287999999,
12.026194128000002
]
] |
[
true,
true,
true
] |
Cd2Cs32I96Pb30
|
CdCs16I48Pb15
|
A48B16C15D
|
[
"Cd",
"Cs",
"I",
"Pb"
] |
[
0.0125,
0.2,
0.6,
0.1875
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
48,
48,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"black2Cd3_3"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8745/MD_9568541012127314251858745.json
| null |
{"dopant": "Cd", "num_substites": 2, "phase": "black", "relaxed_cell": [[18.1753346, -0.01268961, 0.02102385], [-0.01145324, 17.38075429, -0.00848176], [0.03063916, -0.01225246, 25.25960979]], "relaxed_positions": [[3.8361174489314016, 4.1158584719230635, 3.166929911822846], [14.25440595878006, 13.331751063977672, 9.530274738303232], [8.500048051674442, 0.26830248003612817, 3.1157520296763814], [0.6665555112252924, 8.516454991775642, 22.101757084688508], [3.8514012414905157, 4.109808193617382, 15.796790804674304], [14.269737312632303, 13.325751412874878, 22.15996541199551], [8.515382382998268, 0.26212340446994525, 15.745552420760488], [0.6511457523332956, 8.522606419303147, 9.472091505947464], [3.893983026014844, 12.820993076127206, 3.1321071863577807], [14.281538546393438, 4.401769986800439, 9.485671739511288], [8.4403831246993, 8.845816138305985, 3.1599382319438623], [0.6067306902912492, 17.093896283478585, 22.14594414769944], [3.9092828097296333, 12.815004893407146, 15.76184934747457], [14.296773925359508, 4.395493212462705, 22.115653932663154], [8.455719033466828, 8.839743253350514, 15.78974817174828], [0.591293393248, 17.099945421850045, 9.516145974218551], [13.012444300192692, 4.023857010789332, 3.122602330762344], [5.255306023405973, 13.252364922226361, 9.464851752258038], [17.438145726973744, 0.21365064560850025, 3.1698934051830174], [9.78259132925649, 8.483017333408252, 22.129753968603342], [13.02766630090739, 4.017528161283754, 15.75246530865387], [5.270690794524064, 13.246352904017686, 22.094520770518063], [17.45359542205351, 0.207534237294445, 15.799687079054774], [9.76719566157079, 8.48916597641205, 9.49971658666717], [12.985292112965565, 12.953887785633592, 3.167256812194669], [5.197491687142643, 4.547411622388605, 9.499911635986475], [17.49965342403243, 8.866499198654232, 3.1529732798184957], [9.843894512037101, 17.1359370132594, 22.112687824376682], [13.000716407379725, 12.94756720712179, 15.796976545637031], [5.212696213154821, 4.5410064416546785, 22.129861271181372], [17.515047125869454, 8.860456335924495, 15.782795901610207], [9.82849707899439, 17.141969418712563, 9.482930120456176], [13.631662414487492, -0.0090318855271281, 0.015787540212344398], [13.646949991656458, -0.0153630251472051, 12.645619273186458], [18.159540005968655, 4.268397620577464, 25.256302852113727], [18.17290683469503, 13.00847843009907, 6.328972895049679], [4.551024710059165, -0.0061372659421042, 6.320370758258074], [4.537974940613596, 8.687327144906053, 0.001118686941257], [18.143855146106656, 4.2746647337025285, 12.62646058709685], [18.188333382246125, 13.001783017156027, 18.958548581594567], [4.555764582224939, 17.368248095206596, 18.94128480625752], [4.553443974223567, 8.680917456813482, 12.630663214132014], [18.12312640847603, 13.068449178573045, 0.04218318564544], [0.006665846820009999, 4.339951607396036, 6.314480145421261], [4.545550339237277, 8.683841277035787, 6.315893682012136], [4.574425654222609, -0.0153552922813719, 25.264836110377736], [18.1383559278285, 13.061972078405622, 12.672020732300268], [0.022261774052028, 4.333640095408973, 18.944252612821796], [4.561579206157658, 8.677523481040616, 18.9458159371682], [4.559092557956275, -0.0092324003190569, 12.635124409181506], [9.158972298514653, 4.280965076499855, 25.240557078699304], [9.084392250793131, 13.028237410866701, 6.317390531767358], [13.627657952672287, 17.368118442413817, 6.322067298829768], [13.656383238807251, 8.668526905163048, 25.27102692265319], [9.143425369190322, 4.286894337234023, 12.61081466049614], [9.10005227335582, 13.022005636158394, 18.94715394099128], [13.643054124753792, 17.361976664634124, 18.951924829877303], [13.641074718967877, 8.674806743516832, 12.641283346350768], [9.123479159270508, 13.080762203479422, 0.0264994761618334], [9.093613384755937, 4.347442636427447, 6.32409384441282], [13.633615634202798, 8.677647312233558, 6.326600997620479], [9.13842879816305, 13.074758241667508, 12.656309946090879], [9.109107634932382, 4.340842607887999, 18.9536460713747], [13.648670391339202, 8.671208846803736, 18.9562291741326], [18.175559687276003, 4.9936763667412185, 3.1647913835958814], [18.026420809826465, 12.363270051213295, 9.495472967655566], [4.691912182935626, 16.650972361804918, 3.1524174515493764], [4.480448477075223, 9.389319806021204, 22.106551688398348], [18.19088301148216, 4.987568755620837, 15.794546512504121], [18.04171264535964, 12.357138602264767, 22.12532759446489], [4.707255860605428, 16.6451149258938, 15.78200627413986], [4.465074045654582, 9.395291584923305, 9.476694265320805], [0.11776571792554359, 13.780213526249257, 3.1566650966543968], [18.121968940008472, 3.570961135015938, 9.484759380117572], [4.626384502372005, 7.972992602427189, 3.155118226373893], [4.414871291774989, 0.710980623889564, 22.109301079471106], [0.13303514410130798, 13.774081766858194, 15.786475240860792], [18.137248814390833, 3.5648843143605555, 22.11452227424513], [4.64182064658138, 7.96689980298345, 15.784991188117308], [4.399402769512811, 0.7175292046991577, 9.479354352869482], [9.240381955481649, 4.992406367448833, 3.157394919744921], [9.091170334721419, 12.361940446630964, 9.488159300111516], [13.604369587990288, 16.87209383706922, 3.0768950657500747], [13.572553677554197, 9.449015625114813, 22.1159284307324], [9.25569725256738, 4.986342388095246, 15.787149007729058], [9.106481575122448, 12.355809696243117, 22.117979090815577], [13.619742075451702, 16.865804748496988, 15.706625838150787], [13.557191155217701, 9.455008831632513, 9.486310976885738], [9.144779417809815, 13.784577307498745, 3.1681312452053505], [8.973668168291924, 3.5880897694982625, 9.475204443836056], [13.709667999691503, 7.900644592721179, 3.166582499090494], [13.677684178095468, 0.4773237699465029, 22.20580750823564], [9.16018188723646, 13.778423908843068, 15.797929681807107], [8.988976399693465, 3.5820369067689577, 22.10498327261016], [13.724959768947757, 7.894089046515338, 15.796451983007962], [13.662300364634161, 0.4836872593228164, 9.576069866403564], [2.6912342692244433, 6.038876668918372, 24.785625383899287], [15.441461198142234, 11.327522438539825, 5.768266767639019], [7.288565774818137, 15.693844058534232, 6.856707064833777], [1.813334498339933, 10.429954458644586, 0.47628860498948533], [15.446964881251338, 11.313148228747375, 0.576405462639701], [2.7432684731316317, 6.026510331093067, 6.827810386611669], [1.800636616857258, 10.362095513465139, 5.795525245700919], [7.3070271987354705, 15.682298003853605, 24.723299872607758], [2.675895280412354, 6.044892905799306, 12.155792734522539], [15.456803472545943, 11.321214201481817, 18.398102341640467], [7.304057051232408, 15.687688193314042, 19.4864462453466], [1.8287490997751408, 10.423817055748623, 13.10605825191884], [15.462264355058066, 11.30663275916685, 13.20605543029054], [2.7586646393503025, 6.020483137201252, 19.457575411802814], [1.816236376404628, 10.355958970690955, 18.425405490638944], [7.2916250547273105, 15.68849711682491, 12.093494846620906], [2.748442972588939, 14.713726357701866, 24.732396872252362], [15.422456836305296, 2.6581931183963854, 5.875785480511169], [7.290650118681956, 7.006162331686309, 6.8363767316151876], [1.7999472921356716, 1.6797254709374876, 0.5383018931543564], [15.366676779546491, 2.460306099721494, 0.3931288058159737], [2.7397317662313867, 14.710436575988956, 6.8341321661107255], [1.8027098482795505, 1.6744231876842472, 5.775178981523463], [7.293491499678954, 6.932392910648637, 24.78533859600481], [2.733017994926082, 14.720102943056288, 12.102593754155711], [15.437837725589539, 2.652073671539222, 18.50549243597791], [7.306284403924074, 7.00005704489103, 19.46626786286357], [1.8151969766566591, 1.6736846475478437, 13.168068776362645], [15.381911309452578, 2.454187744199544, 13.022946481008557], [2.7550286422444143, 14.704360471717152, 19.463826878714997], [1.8181456719890512, 1.6683354829420227, 18.40494029312166], [7.278313968589975, 6.938493183789965, 12.15545203691342], [11.835171053916547, 6.036616215277448, 24.70634932468039], [6.348120585007181, 11.341489958178432, 5.804247938651603], [16.372626705381567, 15.680265227922327, 6.762550018026326], [10.92109013196808, 10.423305867520977, 0.552201480526381], [6.415618139857587, 11.323686123809647, 0.4761656772733048], [11.825316983093584, 6.028076967189454, 6.884670087477955], [10.89924834155405, 10.378359247898654, 5.785925627056604], [16.226742773104117, 15.67937515309159, 24.898180738692535], [11.81982910692788, 6.042381736039108, 12.076339219274798], [6.363519822514995, 11.335471805145122, 18.434002606566278], [16.38813031932426, 15.674117182028962, 19.392275568829287], [10.936298540419095, 10.417102192851422, 13.182014872956396], [6.430956621530166, 11.317493503897131, 13.105934000104236], [11.840695441138832, 6.021814224566769, 19.514542560124944], [10.914668143066931, 10.372109199458851, 18.41572564636619], [16.211374304410654, 15.68554155500669, 12.268400016770913], [11.915431448899685, 14.889116012481383, 24.889523815008648], [6.351627463032581, 2.6578902122839074, 5.797786027568222], [16.367654788954912, 6.97731649193853, 6.867122730053649], [11.055285477757959, 1.6700911528721203, 0.3844907127908177], [6.358449761778287, 2.6481809145898128, 0.5291684818073034], [11.844229674106796, 14.697400223920042, 6.777242458595321], [10.893995716078107, 1.6753560056383958, 5.890400791695535], [16.361280191656906, 6.926231335547215, 24.730369798898707], [11.900114753732302, 14.89529142430995, 12.259726477252022], [6.3669997985043665, 2.6518475786416733, 18.427525267964906], [16.38299801484023, 6.971093279211789, 19.49688981029819], [11.070628015352556, 1.6639421214317465, 13.01432999846129], [6.37368466848918, 2.6422921653127243, 13.15897190020507], [11.85962998167154, 14.691285293018227, 19.406927711087903], [10.909505458195065, 1.6692060646218252, 18.52008290405076], [16.345813485169835, 6.932250767382303, 12.100583983071786]], "relaxed_pressure": 0.07135344666666667, "space_group_number": 2, "supercell": "2x2x2", "hash": "956854101212731425185874599816562907769547066490566103741782630665358194972207435508612138239562068494580188692612363525503031222696684375150749937541000", "id": "MD_9568541012127314251858745"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_4744836999267930331453883
|
4744836999267930331453883865370806968584814641376071698361750143332287607921999185299276119733918052645979394950111078834044324887850422515424417076722823
| 2025-04-16T17:36:02
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.857133
|
[
[
-0.00133461,
-0.00362817,
0.00025543
],
[
-0.00143527,
0.00228198,
-0.00051153
],
[
-0.0008288,
0.00139288,
-0.00096797
],
[
0.00313091,
-0.00257633,
0.00025319
],
[
-0.00110409,
0.00079868,
-0.00060779
],
[
0.00382245,
-0.00208115,
-0.00145508
],
[
0.00031569,
0.0002746,
0.00072166
],
[
0.00052244,
-0.00103483,
-0.00029129
],
[
-0.00150108,
0.00302908,
0.00252595
],
[
0.00017215,
-0.00071624,
0.00005338
],
[
0.00189972,
-0.0056174,
0.00133692
],
[
-0.00093548,
0.00049991,
-0.00167415
],
[
0.00095463,
0.00009981,
-0.00071374
],
[
0.00130173,
0.00212931,
-0.00013552
],
[
0.00055825,
0.000796,
-0.00026339
],
[
0.00123181,
-0.00059241,
-0.00000104
],
[
-0.00055803,
-0.00077519,
0.00029687
],
[
0.00026707,
0.00097795,
-0.00004251
],
[
0.00087185,
-0.00060607,
-0.00040116
],
[
-0.00076563,
0.00054112,
0.00085638
],
[
0.00119574,
-0.00063077,
-0.00040931
],
[
-0.00019375,
0.00067736,
-0.00014849
],
[
-0.00051209,
0.00073394,
-0.00036998
],
[
-0.00012639,
0.00248718,
-0.00098156
],
[
-0.00005732,
0.00023012,
-0.00354364
],
[
0.00003141,
-0.00240734,
0.00152066
],
[
-0.0010519,
0.00183756,
-0.00037373
],
[
0.00167532,
-0.00243036,
0.00025406
],
[
-0.00284893,
-0.00005929,
0.00095723
],
[
0.00095813,
0.00134208,
-0.00089956
],
[
-0.0025415,
-0.00001268,
-0.00007169
],
[
-0.00046835,
-0.00263373,
-0.00008388
],
[
0.00088544,
-0.00078612,
0.0007451
],
[
-0.0047825,
-0.00243144,
0.00282645
],
[
0.00012064,
0.00026741,
0.00073136
],
[
0.00134896,
0.00085528,
0.00050385
],
[
-0.00029562,
-0.00027983,
0.00061985
],
[
-0.00053798,
0.000655,
-0.00016938
],
[
0.00065303,
-0.00049462,
0.00135188
],
[
-0.0006814,
0.00010165,
-0.00030423
],
[
0.00173157,
0.00021597,
-0.000564
],
[
0.0008006,
0.00160654,
-0.0013692
],
[
-0.00030102,
-0.00054083,
0.0000526
],
[
0.00110062,
-0.00016931,
-0.00075976
],
[
-0.000274,
0.00067952,
0.00008301
],
[
0.00005986,
-0.00079953,
-0.00003046
],
[
0.00054036,
0.0008115,
-0.00084919
],
[
-0.00058573,
-0.00086436,
0.00057704
],
[
-0.00001193,
0.00034451,
-0.00019533
],
[
0.00038171,
0.00028114,
0.00061411
],
[
0.00081262,
-0.00036019,
-0.00063173
],
[
-0.00066073,
0.00035975,
-0.0015067
],
[
0.0000882,
-0.00032877,
-0.00063759
],
[
-0.00004605,
-0.00037992,
-0.00010038
],
[
0.00041999,
0.00060094,
0.0005361
],
[
-0.00025417,
0.00032185,
0.00161002
],
[
0.00080534,
-0.00001628,
0.00051744
],
[
-0.0003314,
0.00019893,
-0.00001634
],
[
0.00017632,
-0.00061144,
0.00138201
],
[
-0.00040896,
0.00078751,
0.00007537
],
[
0.00229427,
0.00148694,
-0.00120967
],
[
-0.00101993,
0.00011061,
0.0006392
],
[
0.00082853,
-0.00000249,
-0.00033904
],
[
-0.00032058,
-0.00052904,
0.00016577
],
[
0.00046582,
0.00203154,
0.00035565
],
[
-0.00188625,
-0.00109124,
-0.00028497
],
[
-0.00132356,
0.00384917,
-0.00083536
],
[
0.00138245,
-0.00030618,
0.00062661
],
[
-0.00100354,
0.00043057,
0.00011055
],
[
0.00412557,
-0.00167776,
-0.00015684
],
[
0.00137923,
0.00023452,
-0.00011104
],
[
-0.0002639,
0.00028952,
-0.00036495
],
[
-0.00158089,
-0.00137845,
-0.00009957
],
[
-0.00053411,
-0.00015096,
0.0002803
],
[
0.00115728,
-0.00518386,
0.00044588
],
[
-0.00081921,
0.00158094,
-0.00045835
],
[
0.00132515,
0.00048129,
-0.00043163
],
[
0.00024982,
0.00161543,
-0.00032032
],
[
0.00207823,
0.00085094,
-0.00012893
],
[
0.00140124,
-0.00278004,
0.00064839
],
[
-0.00073793,
-0.00548164,
0.00036017
],
[
-0.00000543,
0.00315925,
-0.00063551
],
[
0.00177946,
0.00047888,
-0.00052787
],
[
-0.00171816,
-0.00167037,
0.00057096
],
[
0.00169962,
0.00084419,
-0.00014489
],
[
-0.00204891,
0.00107341,
0.0009218
],
[
0.00030415,
-0.00029296,
0.00060376
],
[
0.00028034,
0.00146842,
0.00032622
],
[
-0.00034009,
0.00042648,
-0.00127499
],
[
0.00053902,
-0.00191207,
0.0005541
],
[
-0.00098798,
0.0003884,
0.00045792
],
[
0.000135,
0.00324088,
-0.00031374
],
[
-0.00147506,
-0.00069975,
0.00023878
],
[
-0.00046807,
-0.00019074,
0.00020403
],
[
-0.00189098,
0.00055929,
0.00063934
],
[
-0.00150692,
-0.00122008,
0.0003178
],
[
0.00064762,
-0.00142449,
-0.00042747
],
[
-0.00083049,
0.0001907,
-0.00063987
],
[
-0.00063316,
0.00053188,
-0.00187843
],
[
0.00085896,
0.00012708,
0.00093499
],
[
0.00070634,
-0.00046525,
-0.00329651
],
[
0.00035503,
-0.00065869,
0.00147034
],
[
0.00019825,
-0.00049291,
-0.00036451
],
[
-0.00016629,
-0.00025728,
-0.00116914
],
[
-0.00069035,
-0.00028824,
0.00048707
],
[
-0.00140638,
-0.00029619,
0.00129534
],
[
0.00017984,
0.00058003,
-0.00007735
],
[
0.00018181,
-0.00075524,
-0.00010839
],
[
-0.00098093,
-0.00096047,
0.00229127
],
[
-0.00015236,
0.0000531,
-0.00068091
],
[
0.00027705,
-0.00107342,
-0.00102161
],
[
-0.00069668,
0.00036682,
0.00091124
],
[
-0.00000958,
0.00161611,
-0.00021273
],
[
0.00027178,
0.00051886,
0.00053378
],
[
-0.00009592,
-0.00115122,
0.00192011
],
[
-0.00032096,
-0.00012683,
-0.00084669
],
[
0.00066369,
0.00203845,
0.00088298
],
[
-0.00094341,
0.0003281,
-0.00051079
],
[
-0.00137935,
-0.00011458,
0.00140318
],
[
0.00023924,
-0.00035304,
0.00068072
],
[
-0.00048209,
0.00017294,
0.00106815
],
[
0.00049119,
0.00063753,
0.00011578
],
[
0.00042903,
0.00089123,
-0.00014644
],
[
0.00010961,
-0.00020251,
0.00020985
],
[
0.00056378,
-0.00081001,
-0.00044114
],
[
0.00150386,
0.00141025,
-0.00115301
],
[
0.00004094,
0.00091629,
-0.00150468
],
[
0.00027667,
0.00019133,
-0.00104423
],
[
0.00049229,
-0.0011477,
0.00125309
],
[
0.00056459,
-0.00168289,
-0.00161071
],
[
0.00034557,
-0.00012066,
0.00091464
],
[
-0.00472604,
-0.00019527,
-0.00034627
],
[
-0.00520484,
0.0003143,
0.0027054
],
[
-0.00088828,
0.00069908,
0.00045174
],
[
0.00011214,
0.00033771,
-0.00071943
],
[
0.00206942,
0.00122082,
-0.00110631
],
[
-0.00044844,
0.00079502,
-0.00075341
],
[
0.00011521,
0.0013157,
0.00104932
],
[
0.00020377,
-0.00028377,
0.00071177
],
[
-0.00039778,
0.00066248,
-0.00057364
],
[
0.0001812,
0.00004471,
-0.00059271
],
[
0.00042531,
-0.00011286,
0.00046817
],
[
-0.00075704,
0.0001665,
0.0020755
],
[
-0.00024603,
-0.00034287,
-0.00060033
],
[
0.00513428,
0.00084364,
-0.00222822
],
[
-0.00090098,
0.00054947,
0.00157802
],
[
-0.00073971,
0.00068165,
0.00027591
],
[
0.00009368,
-0.00117508,
-0.00150906
],
[
-0.00026421,
0.00031858,
-0.00082807
],
[
-0.00017855,
0.00019836,
-0.00240776
],
[
0.00034968,
-0.00058839,
0.00004343
],
[
0.00089916,
0.00097586,
-0.00031767
],
[
-0.00093431,
-0.00057077,
0.00154103
],
[
0.00046861,
0.00084879,
-0.00111215
],
[
0.00051329,
0.00080113,
-0.00050923
],
[
0.00045939,
-0.00041639,
0.00061727
],
[
-0.00064657,
0.00030315,
-0.00015178
],
[
-0.00048608,
-0.00021044,
0.00174109
],
[
0.00103239,
0.00024585,
0.00039886
],
[
-0.00074143,
-0.00000154,
-0.00014558
]
] |
[] | null | null | null | -163.094243
| null | null | 0.006079
| 0.001763
| null |
CO_9441027117478849776214104
|
9441027117478849776214104831770519538409625845517463846617617920923236218804285784877550645529228086071314255056538410747829546054539198519639279527224275
|
936519256757438307929679144219711958323946768671035683860013904363012253140236304257191125336694405147079964936271482202265718393602039668312337849342042
|
[
[
17.7122,
0,
1.0845594517928875e-15
],
[
-1.0503305737567189e-15,
17.1532,
1.0503305737567189e-15
],
[
0,
0,
24.9444
]
] |
[
[
4.073274634,
4.33204066,
3.1180500000000007
],
[
13.638748244,
12.821159339999998,
9.354150000000002
],
[
8.501324633999998,
17.109459339999997,
3.118050000000002
],
[
0.3545982439999994,
8.62034066,
21.82635
],
[
4.073274634,
4.33204066,
15.590250000000001
],
[
13.638748244,
12.821159339999998,
21.82635
],
[
8.501324633999998,
17.109459339999997,
15.590250000000003
],
[
0.3545982439999994,
8.62034066,
9.35415
],
[
4.073274633999999,
12.90864066,
3.118050000000001
],
[
13.638748244,
4.2445593399999995,
9.354150000000002
],
[
8.501324634,
8.53285934,
3.118050000000001
],
[
0.35459824399999995,
0.04374066,
21.82635
],
[
4.073274633999999,
12.90864066,
15.590250000000003
],
[
13.638748244,
4.2445593399999995,
21.82635
],
[
8.501324634,
8.53285934,
15.590250000000003
],
[
0.35459824399999995,
0.04374066,
9.35415
],
[
12.929551755999999,
4.33204066,
3.118050000000001
],
[
4.782648243999999,
12.821159339999998,
9.354150000000002
],
[
17.357424634,
17.109459339999997,
3.1180500000000024
],
[
9.210698244,
8.62034066,
21.82635
],
[
12.929551755999999,
4.33204066,
15.590250000000003
],
[
4.782648243999999,
12.821159339999998,
21.82635
],
[
17.357424634,
17.109459339999997,
15.590250000000003
],
[
9.210698244,
8.62034066,
9.354150000000002
],
[
12.929551755999999,
12.90864066,
3.118050000000002
],
[
4.782648244,
4.2445593399999995,
9.35415
],
[
17.357424634,
8.53285934,
3.118050000000002
],
[
9.210698244,
0.04374066,
21.82635
],
[
12.929551755999999,
12.90864066,
15.590250000000003
],
[
4.782648244,
4.2445593399999995,
21.82635
],
[
17.357424634,
8.53285934,
15.590250000000003
],
[
9.210698244,
0.04374066,
9.35415
],
[
4.42805,
0,
12.4722
],
[
8.8561,
12.864899999999999,
1.3300276562139828e-15
],
[
13.28415,
8.5766,
18.7083
],
[
-2.625826434391797e-16,
4.2883,
2.625826434391797e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
6.236100000000001
],
[
4.42805,
0,
6.2361
],
[
4.428049999999999,
8.5766,
7.963051498265814e-16
],
[
-2.625826434391797e-16,
4.2883,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
18.7083
],
[
4.42805,
0,
18.7083
],
[
4.428049999999999,
8.5766,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
7.877479303175392e-16
],
[
-2.625826434391797e-16,
4.2883,
6.2361
],
[
4.428049999999999,
8.5766,
6.236100000000001
],
[
4.42805,
0,
2.7113986294822187e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
12.4722
],
[
-2.625826434391797e-16,
4.2883,
18.7083
],
[
4.428049999999999,
8.5766,
18.7083
],
[
8.8561,
4.2883,
8.048623693356235e-16
],
[
8.8561,
12.864899999999999,
6.236100000000001
],
[
13.28415,
0,
6.236100000000001
],
[
13.28415,
8.5766,
1.338584875723025e-15
],
[
8.8561,
4.2883,
12.4722
],
[
8.8561,
12.864899999999999,
18.7083
],
[
13.28415,
0,
18.7083
],
[
13.28415,
8.5766,
12.472200000000003
],
[
8.8561,
4.2883,
6.236100000000001
],
[
13.28415,
8.5766,
6.236100000000002
],
[
13.28415,
0,
8.134195888446657e-16
],
[
8.8561,
12.864899999999999,
12.472200000000003
],
[
8.8561,
4.2883,
18.7083
],
[
13.28415,
0,
12.4722
],
[
0.010095953999999704,
4.820220731999999,
3.1180500000000007
],
[
17.702104046,
12.332979267999999,
9.354150000000002
],
[
4.437968831999999,
16.621279268,
3.1180500000000015
],
[
4.417954045999999,
9.108520731999999,
21.82635
],
[
0.010095953999999704,
4.820220731999999,
15.590250000000001
],
[
17.702104046,
12.332979267999999,
21.826350000000005
],
[
4.437968831999999,
16.621279268,
15.590250000000003
],
[
4.417954045999999,
9.108520731999999,
9.35415
],
[
0.010095953999999178,
13.396820731999998,
3.118050000000001
],
[
17.702104046,
3.7563792679999994,
9.354150000000002
],
[
4.437968831999999,
8.044679268,
3.118050000000001
],
[
4.417954046,
0.5319207319999999,
21.82635
],
[
0.010095953999999178,
13.396820731999998,
15.590250000000001
],
[
17.702104046,
3.7563792679999994,
21.82635
],
[
4.437968831999999,
8.044679268,
15.590250000000001
],
[
4.417954046,
0.5319207319999999,
9.35415
],
[
8.866195953999998,
4.820220731999999,
3.118050000000001
],
[
8.846004046,
12.332979267999999,
9.354150000000002
],
[
13.294068831999997,
16.621279268,
3.118050000000002
],
[
13.274054046,
9.108520731999999,
21.82635
],
[
8.866195953999998,
4.820220731999999,
15.590250000000001
],
[
8.846004046,
12.332979267999999,
21.82635
],
[
13.294068831999997,
16.621279268,
15.590250000000003
],
[
13.274054046,
9.108520731999999,
9.354150000000002
],
[
8.866195953999998,
13.396820731999998,
3.1180500000000015
],
[
8.846004046,
3.7563792679999994,
9.35415
],
[
13.294068831999999,
8.044679268,
3.1180500000000015
],
[
13.274054046,
0.5319207319999999,
21.82635
],
[
8.866195953999998,
13.396820731999998,
15.590250000000003
],
[
8.846004046,
3.7563792679999994,
21.82635
],
[
13.294068831999999,
8.044679268,
15.590250000000003
],
[
13.274054046,
0.5319207319999999,
9.35415
],
[
2.7044758179999993,
5.980634712,
24.498144684000003
],
[
15.007724181999999,
11.172565288,
5.789844684000003
],
[
7.132525817999999,
15.460865287999999,
6.682105872000003
],
[
1.7235741819999992,
10.268934711999998,
0.44625531600000073
],
[
15.007724181999999,
11.172565288,
0.4462553160000016
],
[
2.7044758179999993,
5.980634712,
6.682105872000002
],
[
1.7235741819999992,
10.268934711999998,
5.789844684000002
],
[
7.132525817999999,
15.460865287999999,
24.498144684000003
],
[
2.7044758179999993,
5.980634712,
12.026194128
],
[
15.007724181999999,
11.172565288,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
12.918455316
],
[
15.007724181999999,
11.172565288,
12.918455316000001
],
[
2.7044758179999993,
5.980634712,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
12.026194128000002
],
[
2.704475817999999,
14.557234711999998,
24.498144684000003
],
[
15.007724181999999,
2.595965288,
5.789844684000002
],
[
7.1325258179999995,
6.884265287999999,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
0.44625531600000024
],
[
15.007724181999999,
2.595965288,
0.44625531600000107
],
[
2.704475817999999,
14.557234711999998,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
5.789844684000001
],
[
7.1325258179999995,
6.884265287999999,
24.498144684000003
],
[
2.704475817999999,
14.557234711999998,
12.026194128000002
],
[
15.007724181999999,
2.595965288,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
19.154555316
],
[
1.723574182,
1.6921631799999999,
12.918455316
],
[
15.007724181999999,
2.595965288,
12.918455316000001
],
[
2.704475817999999,
14.557234711999998,
19.154555316
],
[
1.723574182,
1.6921631799999999,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
12.026194128
],
[
11.560575818,
5.980634712,
24.498144684000003
],
[
6.151624181999999,
11.172565288,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
6.682105872000003
],
[
10.579674182,
10.268934711999998,
0.4462553160000013
],
[
6.151624181999999,
11.172565288,
0.44625531600000107
],
[
11.560575818,
5.980634712,
6.682105872000002
],
[
10.579674182,
10.268934711999998,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
24.498144684000007
],
[
11.560575818,
5.980634712,
12.026194128000002
],
[
6.151624181999999,
11.172565288,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
19.154555316000003
],
[
10.579674182,
10.268934711999998,
12.918455316000001
],
[
6.151624181999999,
11.172565288,
12.918455316000001
],
[
11.560575818,
5.980634712,
19.154555316
],
[
10.579674182,
10.268934711999998,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
12.026194128000002
],
[
11.560575817999998,
14.557234711999998,
24.498144684000003
],
[
6.151624182,
2.595965288,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
0.4462553160000008
],
[
6.151624182,
2.595965288,
0.44625531600000057
],
[
11.560575817999998,
14.557234711999998,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
24.498144684000003
],
[
11.560575817999998,
14.557234711999998,
12.026194128000002
],
[
6.151624182,
2.595965288,
18.262294128
],
[
15.988625818,
6.884265287999999,
19.154555316
],
[
10.579674182,
1.6921631799999999,
12.918455316
],
[
6.151624182,
2.595965288,
12.918455316
],
[
11.560575817999998,
14.557234711999998,
19.154555316
],
[
10.579674182,
1.6921631799999999,
18.262294128
],
[
15.988625818,
6.884265287999999,
12.026194128000002
]
] |
[
true,
true,
true
] |
Cs32I96Pb29Zn3
|
Cs32I96Pb29Zn3
|
A96B32C29D3
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.18125,
0.01875
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
30,
30,
30,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"black3Zn50_50"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6672/MD_1096374615409078294706672.json
| null |
{"dopant": "Zn", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.27299714, -0.13563925, 0.02138554], [-0.13054204, 17.38857647, -0.03879614], [0.03069658, -0.05774526, 25.47528263]], "relaxed_positions": [[3.8199134679420634, 4.107497148529001, 3.194968752186263], [14.3689674744931, 13.165867678260698, 9.456696867600112], [8.400175503388352, 0.3811369683912769, 3.0635956725901954], [0.7461660229600445, 8.320358821661507, 22.22899394846985], [3.948438319172885, 3.862193860595781, 15.93786272153265], [14.10808311822086, 12.943523690007648, 22.340268763907527], [8.396521287919958, 0.055756819391174606, 15.851774702424324], [0.6269886736586459, 8.603155126041397, 9.531715789630697], [3.7826640601332167, 12.850895547103029, 3.1793637942512647], [14.381949141739879, 4.3620122480943895, 9.542246698051759], [8.48808790985589, 8.428369114095162, 3.349471242968992], [0.5259104384802638, 17.26963732054698, 22.307246971842552], [3.881905249649583, 12.892866690920796, 15.89432026192145], [14.404184595220345, 4.674466572340883, 22.180462811067745], [8.258042214343794, 8.649509577013202, 15.689599162923868], [0.4446585651070458, 17.109476271688067, 9.454604766148346], [13.069553943067564, 3.9707793536790104, 3.131672993911921], [5.154733741641509, 13.384243892728229, 9.731688818985695], [17.551838679022037, 0.06768639613956214, 3.1530841532659344], [9.831463889380169, 8.437578991085413, 22.177589281705554], [12.990055562317218, 3.7516950340306896, 15.95563823499292], [5.407014447362636, 13.243647708884136, 22.38584379172912], [17.677572614571577, 0.08863590644197802, 16.020300155271343], [9.686587438548882, 8.424958616030153, 9.549646712070714], [13.025453892583979, 12.823934439680075, 3.256387652160788], [5.132577311681323, 4.583417903173103, 9.482120446134807], [17.547701800326227, 8.837856680266839, 3.2016335479531426], [9.725987066202768, 16.960425005583797, 22.36513186150024], [13.010220085550543, 12.756919000866601, 16.00457980495021], [5.381755606073727, 4.493120623313459, 22.29497780194501], [17.526248026594306, 8.566855441971683, 16.035313171935144], [9.773242289550128, 16.956396477201007, 9.503129570805173], [3.9740035442691366, 0.4927618993170101, 12.19041616329335], [8.805623590870674, 12.110414574600856, 1.26697804989315], [12.936490466395162, 8.64744702353832, 18.17800036192126], [18.212238739247777, 4.152830747073618, 0.1064716525383215], [-0.06136801575358359, 13.042085675286419, 6.308293902706802], [4.42997716506504, 17.31868912096818, 6.253998063040629], [4.574905841661744, 8.507712031248152, 25.44372746073873], [18.209868404843267, 4.295186855440354, 12.70122835948313], [0.07748163666358, 13.021323787604464, 19.22125565149331], [4.468467064704199, 17.288006659619537, 19.053110484205966], [4.481224150730929, 8.684875172603956, 12.733651882907386], [-0.0002694184058503919, 12.979853123299943, 25.39823565502531], [18.24303771455094, 4.19575044195722, 6.39098708166685], [4.531341169068259, 8.680742349338864, 6.366640150033778], [4.724117156788018, -0.026390891055909894, 25.40473241138713], [18.10538862337218, 12.89563606971843, 12.837707464772112], [0.0455120581261602, 4.3840617536384245, 19.159777369997503], [4.564763184388175, 8.63040056248566, 19.07449370384017], [9.228805621037756, 4.2233397885932735, 25.40785618410215], [9.027913571833627, 12.892936365670764, 6.434080117845881], [13.705189873625201, -0.1143931754965014, 6.359838858855296], [13.871040658213559, 8.538381346958232, 25.45262673467137], [9.127824094621765, 4.190146907175462, 12.611211591396954], [9.050015523704305, 12.947743078715938, 19.15800118731578], [13.76098129530049, -0.12315251071465308, 19.189157664620762], [13.549760342846888, 8.573133829637436, 12.66403697873905], [9.116834121874897, 4.193244799331576, 6.399312035863177], [13.65759666274245, 8.517950781712772, 6.372608342091934], [13.575572526128145, 17.08534878641129, 25.35319924358899], [9.089626469971927, 13.079860644112873, 12.756805349767433], [9.175090077130823, 4.268882147618156, 19.03704721769164], [13.598284932628074, 17.246716688507696, 12.728157059868831], [0.0575969934627778, 5.136176254034857, 3.219406821719732], [-0.04899764226381159, 12.545730409572316, 9.608784900272799], [4.49935602916038, 16.694480309402692, 3.2097243824376105], [4.567507423270691, 9.340948335405384, 22.273715321256045], [0.1814256165389192, 4.881179054731051, 15.87755227997733], [17.924175853839674, 11.98262447464647, 22.298492137763585], [4.47910574380465, 16.70093265087582, 16.09803232350597], [4.486722685945611, 9.445539031950457, 9.522052259066909], [0.009115160689108403, 13.716598704660278, 3.162677873066762], [18.158634793599866, 3.449736345651408, 9.54081178781507], [4.614553063109448, 7.964216834719809, 3.1645101578378085], [4.485333157049713, 0.6893886364762093, 22.39236736189464], [-0.018480714512700204, 13.67941272463658, 15.996418219894847], [18.18836921149949, 3.5895571609818195, 22.353974211503786], [4.461198018581195, 7.847234023507048, 15.876304818442657], [4.282133869492313, 0.8199285142246758, 9.541196999774622], [9.25206993148232, 4.699504409115305, 3.190957191910789], [8.904434372262154, 12.23034572220072, 9.457325892937398], [13.583604083201022, 16.693859943017035, 3.1437913301537095], [13.633352424037618, 9.097567407844657, 22.49907025691883], [9.109241747332545, 4.751133516023168, 15.821444876639504], [9.158464115295628, 12.277461351459396, 22.136550500131964], [13.697431442558129, 16.65768926701424, 15.897467119961746], [13.498983096226384, 9.337594635610156, 9.595789157167928], [9.189825649445607, 13.863764774335428, 3.087844223536169], [8.855929015396601, 3.3736225618559534, 9.531372109870402], [13.729585019030221, 7.8358537104805075, 3.3309200905454754], [13.657448971069575, 0.6857484284839516, 22.287160420036187], [9.23452760058497, 13.694998604139343, 15.811948669493997], [9.242120113875652, 3.6445396631379032, 22.217016227125626], [13.670179581699621, 7.599272559195299, 15.797950804396862], [13.736425997368185, 0.48173948938208283, 9.558146483106523], [2.8692834515259515, 6.004444196945157, 24.929267226438295], [15.474073549531159, 11.197992252852567, 5.913066868732402], [7.157602010637029, 15.596471612384953, 6.851365883786198], [1.8543050771807483, 10.404879205509493, 0.4828359973149174], [15.457570808407413, 11.289801316512316, 0.6403261951502176], [2.6719755379941397, 6.077002608374018, 6.8799270125437575], [1.776623614797266, 10.388113034430535, 5.86607773370007], [7.146484008817381, 15.727220956391708, 25.04539287895734], [2.649963133437844, 6.0900192915661915, 12.082698501036974], [14.857018280003128, 10.373079371395223, 18.68921723348446], [7.28956285984263, 15.530959396757277, 19.63074100129707], [1.797267751994241, 10.45431412425417, 13.270667878320749], [15.5373354668083, 11.191835477753855, 13.300831278768388], [2.884620181753039, 5.906777729900157, 19.62808083296625], [1.7692558703635528, 10.326677945634948, 18.61059737914663], [7.431655636991091, 15.54948018682315, 12.207761632249879], [2.668278257174231, 14.67469713988254, 24.8804193860548], [15.48958450916984, 2.54555969098077, 5.85522679114899], [7.248962634564926, 6.890765249543235, 6.864150556753063], [1.7335532752413993, 1.781613496055854, 0.5538552805206284], [15.576241887059705, 2.588256788078774, 0.49552519349095386], [2.6811004359513775, 14.669152649901164, 6.891604007095024], [1.785863861332768, 1.6767931961534226, 5.809557607263891], [7.4249331154171765, 6.981153304898346, 25.009408873393067], [3.049173267739804, 15.348463204094244, 12.40328322388365], [15.58004693722091, 2.4846234845714004, 18.62822577193082], [7.330771421567635, 6.916570033759357, 19.511393924135042], [1.7526862903378442, 1.7052025811324953, 13.151189797466454], [15.493991414160922, 2.5543122098528097, 13.22262903032034], [2.6351441319358173, 14.590161099841175, 19.81420756922874], [1.9373244299751473, 1.5340183526863773, 18.727525106650056], [7.185506895863828, 6.797282514216378, 12.193803778829512], [11.914728353535999, 5.917911653760269, 25.042809126006095], [6.403777040335394, 11.220230694178257, 5.594605239116666], [16.330425041244435, 15.54696355255296, 6.73794687362162], [10.684538680080843, 10.491602371233046, 0.6806449421057302], [6.428364497299735, 11.539358892534718, 0.5203964880373939], [11.789475807212197, 5.929056486636883, 7.016718558903017], [10.901710017142179, 10.317166971831677, 5.800833399737499], [16.398315617719998, 15.475737504915298, 24.95873443616903], [11.718145714467502, 5.862427260074588, 12.094371411658297], [6.31997233396401, 11.265404394547213, 18.471282600479704], [16.311087453503177, 15.412608481638065, 19.666984574037997], [10.974664553130351, 10.201065610877768, 13.256238088002148], [6.3270074524585995, 11.276837856433124, 13.255668559165416], [12.093661838062594, 6.382110882870754, 19.38871494842004], [10.714407203120077, 10.123636201376682, 18.196595976510658], [16.38953747237143, 15.57591359673814, 12.320475050501779], [11.814438882232801, 14.650051760266958, 24.95331630963203], [6.329411730753881, 2.6195612743294077, 5.835163467712614], [16.384492168008855, 6.853568949767921, 6.975644920542176], [10.97269776468571, 1.632146143005268, 0.40983898128996976], [6.330952225305337, 2.760895347476078, 0.47895806691807447], [11.804016444274096, 14.594435785732529, 6.839563444160914], [10.914701475739529, 1.5442367744410377, 5.926336432470063], [16.48986921365151, 6.958670178416003, 25.06210358139629], [11.947944935110417, 14.522646011474212, 12.178997596018222], [6.527715284444054, 2.565434092682138, 18.695059617632932], [16.641668275043724, 6.737343141751621, 19.55932847034871], [10.927493423473589, 1.5447097819558393, 13.162103435927447], [5.986042971835364, 1.979380959002123, 13.108960480305516], [11.863614434924987, 14.572998192902126, 19.549082662163862], [10.984030934990388, 1.58527537041055, 18.62094863761106], [16.40684557895468, 6.872276726731427, 12.195338586791438]], "relaxed_pressure": 0.013305856666666666, "space_group_number": 1, "supercell": "2x2x2", "hash": "10963746154090782947066728211850366070752061418156046225538843308917941869268359056064353759512295620685261257081045651461329086031806695736054214548584414", "id": "MD_1096374615409078294706672"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1066951643351222491465458
|
10669516433512224914654586570381451426207040374805757169875387987897233673776868263224346446643813533441318932584158724653568180029974226020351638391853171
| 2025-04-16T21:27:46
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.147548
|
[
[
-0.00260447,
-0.0001639,
-0.0022437
],
[
0.00275818,
0.00089814,
-0.00240073
],
[
-0.00244213,
-0.00050202,
-0.00149925
],
[
0.0009453,
0.00138857,
0.0014552
],
[
-0.00618762,
0.00007225,
-0.00112667
],
[
0.00302979,
-0.00066441,
-0.00167419
],
[
-0.0035296,
0.00204172,
0.00089497
],
[
0.00075153,
-0.00074909,
0.00284372
],
[
-0.00356316,
0.00208002,
0.0008603
],
[
0.00145785,
0.00063435,
0.00118788
],
[
-0.00186746,
-0.00004103,
0.00036777
],
[
0.0014503,
0.00023878,
0.00111551
],
[
-0.00489547,
0.00067906,
-0.00179369
],
[
0.00222925,
0.00046045,
-0.00297708
],
[
-0.00040083,
-0.00039909,
0.00102253
],
[
0.00081749,
0.00128678,
0.00157708
],
[
-0.00131635,
0.00045616,
0.00018672
],
[
0.00341896,
-0.00179818,
-0.00344111
],
[
-0.00125829,
0.00072014,
0.00086206
],
[
0.00353333,
0.00024054,
0.0021712
],
[
-0.00052818,
0.00015168,
-0.00348719
],
[
0.00213753,
-0.00092721,
-0.00129644
],
[
0.00228605,
-0.00016957,
0.00149214
],
[
0.00307132,
0.00085528,
-0.00130435
],
[
-0.00039947,
-0.00350781,
0.00119415
],
[
0.00123388,
0.00014378,
0.00030915
],
[
-0.00281192,
-0.0007821,
-0.00024472
],
[
0.0014101,
0.00010281,
0.00380394
],
[
-0.00207482,
0.00028268,
-0.00127081
],
[
0.00676403,
-0.00012255,
0.00085705
],
[
-0.00447368,
0.0031141,
0.00245764
],
[
0.00209501,
-0.00073078,
-0.00147543
],
[
-0.00184311,
0.00204267,
0.00083514
],
[
-0.00042834,
0.00069113,
-0.0016393
],
[
0.00109255,
0.00143779,
-0.00138563
],
[
0.00249944,
0.00041226,
0.0008516
],
[
-0.00221406,
-0.00062301,
-0.00232413
],
[
0.00182549,
-0.00158017,
-0.00069872
],
[
0.00155635,
-0.00055581,
0.0001338
],
[
0.00254605,
-0.00022749,
0.0011295
],
[
0.00205087,
-0.00030039,
-0.00149386
],
[
0.00166956,
-0.00062986,
-0.00100334
],
[
0.00111034,
-0.00033921,
0.00145362
],
[
0.00171788,
-0.00020587,
0.00196683
],
[
0.00049567,
0.0009346,
-0.00096047
],
[
0.00145632,
-0.00024388,
0.00005885
],
[
-0.00078462,
0.00030416,
0.00183529
],
[
0.00103917,
0.00020653,
0.00083376
],
[
-0.00110424,
0.00076906,
-0.00081125
],
[
0.0024357,
-0.00087252,
0.00035322
],
[
-0.00018448,
0.00007292,
-0.00209134
],
[
-0.00109009,
-0.00017963,
0.00196246
],
[
-0.0011175,
0.00124915,
0.00011971
],
[
-0.00305997,
0.00001243,
-0.00180305
],
[
-0.00187504,
0.00063063,
-0.00228564
],
[
-0.00140437,
-0.00041899,
0.00101799
],
[
-0.00019546,
0.00062919,
0.00061109
],
[
-0.00189488,
0.00057698,
-0.00072612
],
[
0.00074625,
0.00142695,
-0.00022734
],
[
-0.00245658,
-0.00137769,
0.00170789
],
[
-0.00178084,
-0.00045769,
0.00092448
],
[
-0.00155013,
0.00007781,
-0.00126997
],
[
-0.0006298,
-0.00099232,
0.00286759
],
[
-0.00137578,
0.00008267,
-0.00124223
],
[
0.00100834,
-0.0000485,
0.00019022
],
[
-0.00050925,
0.00015471,
-0.00175348
],
[
0.00085637,
-0.00060163,
-0.00049749
],
[
0.0021865,
-0.00039606,
0.00014434
],
[
0.00075778,
0.00065391,
0.00150223
],
[
0.00121758,
0.00031449,
-0.0020354
],
[
0.0000882,
-0.00044053,
-0.00103741
],
[
0.00186939,
-0.00064742,
0.00238712
],
[
0.00055737,
0.00042458,
0.00234407
],
[
0.00203026,
-0.00070777,
-0.0003807
],
[
-0.00012616,
0.00043697,
-0.00013786
],
[
0.00167994,
0.0019981,
0.00032064
],
[
0.00053085,
-0.00080716,
0.00040009
],
[
0.00042416,
-0.00085696,
-0.00043515
],
[
0.00012816,
-0.00033442,
0.00135098
],
[
-0.00067117,
0.00226786,
-0.00073212
],
[
-0.00192503,
0.00010716,
-0.0021633
],
[
0.00060258,
-0.00067684,
0.00273782
],
[
-0.00160359,
0.00036843,
-0.00073956
],
[
-0.00088192,
0.00034842,
-0.00074503
],
[
-0.00228884,
-0.00096058,
-0.00027973
],
[
0.00110022,
-0.00088883,
0.00010055
],
[
-0.00101721,
0.00091563,
-0.00057762
],
[
-0.00039372,
0.00111027,
-0.00048929
],
[
0.00148248,
0.00027064,
0.00271199
],
[
-0.00072376,
-0.00067645,
0.00125268
],
[
-0.0015873,
-0.00064148,
0.0003035
],
[
0.00017559,
-0.00018752,
-0.00050033
],
[
0.00022631,
0.00012251,
-0.00035982
],
[
0.00003472,
-0.00066271,
0.00251141
],
[
-0.00263775,
0.00022612,
-0.00222535
],
[
-0.00149569,
-0.00103123,
-0.00193294
],
[
0.00297364,
-0.00103367,
-0.00192665
],
[
-0.00201994,
-0.00069088,
-0.00365369
],
[
0.00230141,
-0.00177896,
0.00160015
],
[
0.00153639,
0.00086558,
0.00279979
],
[
0.00306781,
-0.00013924,
-0.00129554
],
[
0.001015,
-0.00074211,
-0.00382436
],
[
0.00217672,
0.00022504,
0.001468
],
[
0.00067886,
-0.00068913,
0.00351755
],
[
0.00246389,
0.00008984,
-0.00055259
],
[
-0.00022998,
0.00054719,
-0.00273583
],
[
0.00203825,
0.00059676,
0.00277904
],
[
-0.00084703,
-0.0002032,
0.00394279
],
[
0.00148651,
0.00095385,
-0.00118734
],
[
-0.00235139,
0.00195276,
-0.00341941
],
[
0.00303866,
-0.00110512,
0.00246859
],
[
-0.00210021,
0.00152094,
0.00263551
],
[
-0.000705,
0.00105351,
-0.00355005
],
[
-0.00063282,
0.00049531,
-0.00020925
],
[
0.00009541,
0.00241062,
0.00294984
],
[
-0.00305713,
-0.00066467,
0.00086162
],
[
-0.00116657,
-0.0000998,
-0.00449195
],
[
-0.00218158,
-0.00017007,
-0.00207209
],
[
-0.00078026,
-0.00047934,
0.0024793
],
[
-0.00337414,
0.00107234,
0.00210621
],
[
0.00057731,
-0.00035684,
-0.00230293
],
[
-0.00197067,
-0.00108894,
-0.00014614
],
[
-0.00086369,
-0.00083399,
0.00381086
],
[
-0.00083914,
0.00118523,
0.00197373
],
[
0.00257444,
-0.00148796,
-0.0047925
],
[
-0.0007153,
-0.00116269,
0.00002146
],
[
0.00030371,
0.00033627,
-0.00006745
],
[
-0.00091594,
-0.00107325,
0.00093405
],
[
-0.00225312,
0.00078682,
0.00155262
],
[
0.00247767,
-0.00190635,
0.0006358
],
[
-0.00065924,
-0.00090493,
-0.00245762
],
[
0.00332115,
0.00050385,
-0.00045487
],
[
0.00220224,
0.00016936,
0.00182819
],
[
0.00286137,
-0.0008584,
0.0006809
],
[
-0.00035872,
0.00081792,
-0.00208148
],
[
0.00321252,
-0.00095172,
0.0001589
],
[
-0.00039095,
0.00074584,
0.00392735
],
[
0.00255982,
-0.00041394,
0.00128693
],
[
-0.00178123,
0.00175938,
-0.00149368
],
[
0.00142,
0.00040196,
0.00049896
],
[
-0.00004741,
-0.00209873,
0.00183739
],
[
0.00205656,
-0.00051087,
0.00114764
],
[
-0.00196398,
0.00061646,
-0.00189091
],
[
0.00291038,
0.00107215,
0.00129005
],
[
-0.00188083,
0.00018708,
0.00021533
],
[
0.00075264,
-0.00109378,
0.00005976
],
[
-0.00097256,
0.00156836,
-0.00079519
],
[
0.00031622,
-0.00069201,
-0.00397563
],
[
-0.00382748,
-0.00019632,
-0.00046303
],
[
0.00040704,
-0.0005809,
0.00072271
],
[
-0.00218308,
-0.00069063,
-0.00088639
],
[
-0.00136224,
0.00113317,
-0.00216739
],
[
-0.00211554,
-0.00058962,
0.00058409
],
[
-0.00223059,
-0.00159073,
0.0021081
],
[
-0.00254641,
-0.00138565,
0.00138141
],
[
0.00225505,
-0.00257562,
-0.00230703
],
[
-0.00147123,
-0.00015757,
-0.0014765
],
[
-0.00031973,
-0.00053599,
0.00321961
],
[
-0.00160176,
0.00009785,
0.00088405
],
[
0.00025199,
0.00137249,
-0.00204992
]
] |
[] | null | null | null | -165.384658
| null | null | 0.006819
| 0.002672
| null |
CO_1153587987144590406394948
|
11535879871445904063949482605595680782286891871294589684882626903217841036030813027494199639013826469791356289471076521583694912837113598109921441579014044
|
1462883162363450834446552137197267116428757862173021287752443463863126744712735572876146205411635167314624690127192802361922152831876243232524645137860513
|
[
[
20.924,
0,
1.281225481267961e-15
],
[
-1.1754159978216296e-15,
19.196,
1.1754159978216296e-15
],
[
0,
0,
17.765
]
] |
[
[
4.35051808,
1.19975,
14.728961499999999
],
[
0.8804819199999988,
17.99625,
5.846461500000001
],
[
9.58151808,
1.19975,
11.918538500000002
],
[
16.57348192,
3.5992500000000005,
3.0360385000000014
],
[
4.35051808,
5.99875,
14.728961499999999
],
[
0.8804819199999997,
3.5992500000000005,
5.8464615
],
[
9.58151808,
5.99875,
11.918538500000004
],
[
16.57348192,
8.39825,
3.0360385000000014
],
[
4.350518079999999,
10.79775,
14.7289615
],
[
0.8804819199999994,
8.39825,
5.846461500000001
],
[
9.58151808,
10.79775,
11.918538500000004
],
[
16.57348192,
13.19725,
3.036038500000002
],
[
4.350518079999999,
15.596750000000002,
14.7289615
],
[
0.8804819199999991,
13.19725,
5.846461500000001
],
[
9.581518079999999,
15.596750000000002,
11.918538500000004
],
[
16.57348192,
17.99625,
3.0360385000000023
],
[
14.81251808,
1.19975,
14.7289615
],
[
11.342481919999997,
17.99625,
5.846461500000002
],
[
20.04351808,
1.19975,
11.918538500000004
],
[
6.11148192,
3.5992500000000005,
3.0360385000000005
],
[
14.81251808,
5.99875,
14.7289615
],
[
11.342481919999999,
3.5992500000000005,
5.846461500000001
],
[
20.04351808,
5.99875,
11.918538500000004
],
[
6.111481919999999,
8.39825,
3.036038500000001
],
[
14.81251808,
10.79775,
14.7289615
],
[
11.342481919999999,
8.39825,
5.846461500000001
],
[
20.04351808,
10.79775,
11.918538500000004
],
[
6.111481919999999,
13.19725,
3.0360385000000014
],
[
14.812518079999998,
15.596750000000002,
14.7289615
],
[
11.342481919999999,
13.19725,
5.846461500000002
],
[
20.04351808,
15.596750000000002,
11.918538500000004
],
[
6.111481919999999,
17.99625,
3.0360385000000014
],
[
19.24631368,
17.99625,
16.661971150000003
],
[
12.13968632,
15.596750000000002,
1.1030288500000018
],
[
17.37068632,
15.596750000000002,
7.779471150000003
],
[
1.67768632,
1.19975,
1.1030288500000003
],
[
3.553313679999999,
17.99625,
9.985528850000001
],
[
6.908686319999999,
1.19975,
7.779471150000002
],
[
19.24631368,
3.5992500000000005,
16.66197115
],
[
1.6776863199999996,
5.99875,
1.1030288500000005
],
[
3.55331368,
3.5992500000000005,
9.98552885
],
[
6.908686319999999,
5.99875,
7.779471150000002
],
[
19.24631368,
8.39825,
16.66197115
],
[
1.6776863199999994,
10.79775,
1.1030288500000007
],
[
3.5533136799999996,
8.39825,
9.98552885
],
[
6.908686319999998,
10.79775,
7.779471150000002
],
[
19.24631368,
13.19725,
16.661971150000003
],
[
1.6776863199999992,
15.596750000000002,
1.1030288500000012
],
[
3.553313679999999,
13.19725,
9.985528850000001
],
[
6.908686319999998,
15.596750000000002,
7.779471150000003
],
[
12.139686320000001,
1.19975,
1.103028850000001
],
[
14.015313679999997,
17.99625,
9.985528850000001
],
[
17.37068632,
1.19975,
7.779471150000002
],
[
8.78431368,
3.5992500000000005,
16.66197115
],
[
12.139686320000001,
5.99875,
1.1030288500000012
],
[
14.015313679999998,
3.5992500000000005,
9.985528850000001
],
[
17.37068632,
5.99875,
7.779471150000003
],
[
8.78431368,
8.39825,
16.66197115
],
[
12.139686320000001,
10.79775,
1.1030288500000014
],
[
14.015313679999998,
8.39825,
9.985528850000001
],
[
17.37068632,
10.79775,
7.779471150000003
],
[
8.78431368,
13.19725,
16.66197115
],
[
14.015313679999998,
13.19725,
9.985528850000001
],
[
8.784313679999999,
17.99625,
16.66197115
],
[
3.5225554,
3.5992500000000005,
17.736576
],
[
1.708444599999999,
15.596750000000002,
8.854076000000003
],
[
8.753555399999998,
17.99625,
8.910924000000003
],
[
17.401444599999998,
5.99875,
0.028424000000001434
],
[
3.5225553999999994,
8.39825,
17.736576
],
[
1.7084446,
1.19975,
8.854076000000001
],
[
8.7535554,
3.5992500000000005,
8.910924000000001
],
[
17.401444599999998,
10.79775,
0.02842400000000173
],
[
3.522555399999999,
13.19725,
17.736576
],
[
1.7084445999999995,
5.99875,
8.854076000000001
],
[
8.7535554,
8.39825,
8.910924000000003
],
[
17.401444599999998,
15.596750000000002,
0.02842400000000202
],
[
3.522555399999999,
17.99625,
17.736576
],
[
1.7084445999999993,
10.79775,
8.854076000000001
],
[
8.7535554,
13.19725,
8.910924000000003
],
[
17.401444599999998,
1.19975,
0.02842400000000114
],
[
13.9845554,
3.5992500000000005,
17.736576
],
[
12.170444599999998,
15.596750000000002,
8.854076000000003
],
[
19.2155554,
17.99625,
8.910924000000003
],
[
6.9394446,
5.99875,
0.028424000000000792
],
[
13.9845554,
8.39825,
17.736576
],
[
12.1704446,
1.19975,
8.854076000000001
],
[
19.2155554,
3.5992500000000005,
8.910924000000003
],
[
6.939444599999999,
10.79775,
0.028424000000001087
],
[
13.9845554,
13.19725,
17.736576
],
[
12.1704446,
5.99875,
8.854076000000003
],
[
19.2155554,
8.39825,
8.910924000000003
],
[
6.939444599999999,
15.596750000000002,
0.028424000000001382
],
[
13.984555399999998,
17.99625,
17.736576000000003
],
[
12.1704446,
10.79775,
8.854076000000003
],
[
19.2155554,
13.19725,
8.910924000000003
],
[
6.9394446,
1.19975,
0.0284240000000005
],
[
3.1260456,
1.19975,
3.7814579000000004
],
[
2.104954399999999,
17.99625,
12.663957900000003
],
[
8.3570456,
1.19975,
5.101042100000001
],
[
17.7979544,
3.5992500000000005,
13.983542100000001
],
[
3.1260455999999994,
5.99875,
3.7814579000000004
],
[
2.1049544,
3.5992500000000005,
12.663957900000002
],
[
8.3570456,
5.99875,
5.101042100000001
],
[
17.7979544,
8.39825,
13.983542100000001
],
[
3.1260455999999994,
10.79775,
3.781457900000001
],
[
2.1049543999999996,
8.39825,
12.663957900000002
],
[
8.3570456,
10.79775,
5.101042100000001
],
[
17.7979544,
13.19725,
13.983542100000001
],
[
3.126045599999999,
15.596750000000002,
3.7814579000000013
],
[
2.104954399999999,
13.19725,
12.663957900000003
],
[
8.357045599999998,
15.596750000000002,
5.101042100000002
],
[
17.7979544,
17.99625,
13.983542100000001
],
[
13.5880456,
1.19975,
3.781457900000001
],
[
12.566954399999998,
17.99625,
12.663957900000003
],
[
18.8190456,
1.19975,
5.101042100000001
],
[
7.3359544,
3.5992500000000005,
13.9835421
],
[
13.5880456,
5.99875,
3.7814579000000013
],
[
12.5669544,
3.5992500000000005,
12.663957900000003
],
[
18.8190456,
5.99875,
5.101042100000002
],
[
7.335954399999999,
8.39825,
13.983542100000001
],
[
13.5880456,
10.79775,
3.7814579000000013
],
[
12.5669544,
8.39825,
12.663957900000003
],
[
18.8190456,
10.79775,
5.101042100000002
],
[
7.335954399999999,
13.19725,
13.983542100000001
],
[
13.588045599999997,
15.596750000000002,
3.7814579000000017
],
[
12.5669544,
13.19725,
12.663957900000003
],
[
18.8190456,
15.596750000000002,
5.101042100000002
],
[
7.335954399999999,
17.99625,
13.983542100000001
],
[
0.3358301999999999,
1.19975,
15.733216950000001
],
[
4.895169799999999,
17.99625,
6.850716950000002
],
[
5.5668302,
1.19975,
10.91428305
],
[
20.5881698,
3.5992500000000005,
2.0317830500000014
],
[
0.3358301999999996,
5.99875,
15.733216950000001
],
[
4.8951698,
3.5992500000000005,
6.850716950000001
],
[
5.5668302,
5.99875,
10.91428305
],
[
20.5881698,
8.39825,
2.031783050000002
],
[
0.3358301999999993,
10.79775,
15.733216950000001
],
[
4.895169799999999,
8.39825,
6.850716950000001
],
[
5.566830199999999,
10.79775,
10.914283050000002
],
[
20.5881698,
13.19725,
2.0317830500000023
],
[
0.335830199999999,
15.596750000000002,
15.733216950000003
],
[
4.895169799999999,
13.19725,
6.850716950000001
],
[
5.566830199999999,
15.596750000000002,
10.914283050000002
],
[
20.5881698,
17.99625,
2.0317830500000023
],
[
10.7978302,
1.19975,
15.733216950000001
],
[
15.357169799999998,
17.99625,
6.850716950000002
],
[
16.028830199999998,
1.19975,
10.914283050000002
],
[
10.1261698,
3.5992500000000005,
2.031783050000001
],
[
10.7978302,
5.99875,
15.733216950000003
],
[
15.3571698,
3.5992500000000005,
6.850716950000001
],
[
16.028830199999998,
5.99875,
10.914283050000002
],
[
10.1261698,
8.39825,
2.0317830500000014
],
[
10.7978302,
10.79775,
15.733216950000003
],
[
15.3571698,
8.39825,
6.850716950000002
],
[
16.028830199999998,
10.79775,
10.914283050000002
],
[
10.1261698,
13.19725,
2.0317830500000014
],
[
10.797830199999998,
15.596750000000002,
15.733216950000003
],
[
15.3571698,
13.19725,
6.850716950000002
],
[
16.028830199999998,
15.596750000000002,
10.914283050000002
],
[
10.126169799999998,
17.99625,
2.031783050000002
]
] |
[
true,
true,
true
] |
Cs32I96Pb29Zn3
|
Cs32I96Pb29Zn3
|
A96B32C29D3
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.18125,
0.01875
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
30,
30,
30,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"yellow3Zn40_40"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1843/MD_6634516775617321743621843.json
| null |
{"dopant": "Zn", "num_substites": 3, "phase": "yellow", "relaxed_cell": [[21.81811811, -0.04837395, 0.01152979], [-0.04260447, 19.49480161, -0.04396662], [0.0093721, -0.04128035, 18.23901145]], "relaxed_positions": [[4.7563415693091375, 1.1913844132814007, 15.07579913436395], [1.0348109512202281, 18.300159913388903, 5.9100203179221875], [10.079886966908456, 1.1605065795716167, 12.230320718550873], [17.11252156838997, 3.603970324066977, 3.2107688273039816], [4.703661089609575, 6.04693678518536, 15.092755818097087], [0.7852804398961064, 3.6229334764651933, 5.941868629183399], [10.11689628871091, 6.086891790855029, 12.243286724594414], [17.220626970304625, 8.476910351072105, 3.1626810873526874], [4.677836895928379, 10.904985099512581, 15.108978245018912], [0.7825536399621396, 8.480303961039763, 5.977434639723497], [10.102168347468686, 10.915406221246451, 12.246029109180222], [17.332561403331006, 13.283513958492351, 3.3438531785534433], [4.613094588704402, 15.762194917906363, 15.071818412386277], [0.8692894202752818, 13.41868419268398, 5.946607275709884], [10.008795933796153, 15.781136649589115, 12.204122330409138], [17.190567861061275, 18.20934422770797, 3.116331107813285], [15.321070730974297, 1.241837958590697, 14.966622997657366], [11.52093115676692, 18.21496804251105, 5.849316618472783], [21.04484537271013, 1.1575740759575457, 12.38751177521404], [6.219904283196617, 3.660506701199627, 3.0689176315488087], [15.49236412590103, 6.0271029222981145, 15.059677259051835], [11.689276835707608, 3.608076930177497, 5.962797202758232], [20.964271309953094, 6.008649422757729, 12.289811768625984], [6.179831198452988, 8.50560514610127, 3.104609397164736], [15.571026819599636, 10.92856130466616, 15.014023691875185], [11.666304899837733, 8.482967537524388, 5.942821410937436], [20.976098186839423, 10.872550143082549, 12.315201753327502], [6.158612931187005, 13.354955825416017, 3.115940277599102], [15.34331406953819, 15.77097111941484, 15.078029675844826], [11.69240501481755, 13.298542453156124, 5.928651415646987], [21.01736965717618, 15.79916339244967, 12.339009045047145], [6.262722558061159, 18.288935260474005, 3.078558441237419], [19.162835395768752, 18.69616148817802, 16.76769837511597], [13.463266055296497, 15.29004033047282, 1.465731422762967], [18.869318759500217, 16.294715491600424, 7.718989498441898], [1.6850326716147277, 1.0757940345516688, 1.1157994965403712], [3.6669393582091043, 18.24475452480515, 10.219160045840704], [7.194874114242479, 1.2166036030991763, 8.054902444710882], [19.90829889261262, 3.5645587080313317, 17.158777457018264], [1.6877977656047474, 6.015896338480492, 1.0440304633271271], [3.661725053024248, 3.629649260540053, 10.250803793686785], [7.1791640861329595, 6.069902847286781, 8.004852634309989], [19.97940108539553, 8.486911031001677, 17.166544039156154], [1.7126100488672218, 10.964165408948034, 1.0748077772201798], [3.5963129923483246, 8.498375202748846, 10.206597493530671], [7.180919412692515, 10.919619420109084, 7.978090159869637], [20.14117158687147, 13.468560610244413, 17.0641565862316], [1.7190508713813684, 15.870164729492362, 1.0261071448002093], [3.652547830131747, 13.350126275441328, 10.182464561626373], [7.1697626413701085, 15.789410377569576, 7.977071700678921], [12.557379349826842, 1.0325771612010906, 1.2043394803361351], [14.590989666641903, 18.077215115511635, 10.189473914325198], [18.156650983749238, 1.1420927804303953, 8.027847190696411], [9.18558645071222, 3.594802873205648, 17.13635404112149], [12.714819745462043, 6.028184486399626, 1.0857712053706898], [14.56824318102133, 3.5537562508039358, 10.125526243664476], [18.17270459514563, 6.067442371224635, 8.070332815647495], [9.194546506717764, 8.538564020074643, 17.15137333831896], [12.767531284067744, 10.929244952138534, 1.060382063038655], [14.587724604070377, 8.496873856148119, 10.18936730939884], [18.04521314948789, 11.042685568761067, 8.003654055069285], [9.21544541383818, 13.479056005784825, 17.052971520343025], [14.596725483857595, 13.387560303608568, 10.153694477506106], [9.143567938259475, 18.178688856637233, 17.11798626771919], [3.5547070387326065, 3.6012224223769356, 18.095700312029543], [1.7759091945504806, 15.798951044175974, 9.095894413946077], [9.053808063010505, 18.23497591523667, 9.08059879640983], [18.09329540063193, 6.0127289387285225, 0.0259721638461527], [3.5604172988443707, 8.45673092762294, 18.153357700671037], [1.8049866477542804, 1.1994894064669126, 9.142730278687942], [9.086717648198098, 3.6598514966718367, 9.161187268587641], [18.15058729430695, 10.88350442524718, 0.0495728232152224], [3.654464944238485, 13.310654660438512, -0.0157350329713917], [1.7411521412077824, 6.009544079041244, 9.099868122340398], [9.075396660261188, 8.484867758940569, 9.112185492988528], [18.571585480393125, 16.40653691012174, 18.009939593048248], [3.6393602190009533, 18.241299629005706, 18.123980032641118], [1.6618181724003958, 10.994737494404095, 9.085560985713085], [9.06306309587041, 13.351063503974725, 9.097160105622406], [17.770230040377065, 1.0580391967673672, 18.14800724153437], [14.547687744026991, 3.625789387046897, 18.215968796041913], [12.652638438089701, 15.75735881410541, 8.971437356347877], [20.186458940986515, 18.240581180102552, 9.05693055348114], [7.318675277676334, 6.095403701288423, 0.039898543966447], [14.597634285185062, 8.488008087355203, 18.200926609705164], [12.746370991978923, 1.1296328981776336, 8.954948238382308], [20.008406998684606, 3.4943566770074037, 9.161651147188575], [7.331583485735078, 10.964541611614186, 0.0818254554627447], [14.919532791243013, 13.444054502311657, 0.1343930717777466], [12.73540098241598, 6.060546973867525, 9.010917467317006], [20.024471248911006, 8.414007415279324, 9.216016043316507], [7.218641722913942, 15.810506077585112, 0.011427875091094102], [14.07544710945962, 17.586222844990047, 0.23584196584352868], [12.650488314143908, 10.852623163082841, 9.09666987352882], [19.52785515211294, 14.028644722938704, 8.97454617273174], [7.2407886060349815, 1.2399820705712796, 18.203730243714976], [3.212942713891851, 1.2668699040540004, 3.8185636339844695], [2.2602288137138737, 18.267980499022425, 13.015046270788423], [8.553931827131214, 1.264522552411302, 5.267029842816823], [18.564220883765657, 3.5625035035602934, 14.34523444123654], [3.112112709356417, 6.045932342756541, 3.8321492475383945], [2.2626470851006384, 3.6157481867061447, 13.066081770112996], [8.571865194174068, 6.0699213602658855, 5.202225218215046], [18.58692511108511, 8.455889549905763, 14.35052218988534], [3.1024682484719497, 10.909779202206863, 3.8662733086672025], [2.2435030838567105, 8.481571464336707, 13.026412520500772], [8.584511945092478, 10.931094205242866, 5.1716565870335085], [18.63251544555618, 13.3982384270121, 14.329522657373493], [3.2203934868432786, 15.807024827733512, 3.81101617805882], [2.2715186339815245, 13.312381189454737, 12.960225182149628], [8.55584887661103, 15.749788454900647, 5.173901847157561], [18.348446673206947, 18.328563124856398, 14.28833583827342], [14.084720921215553, 1.0697112385242808, 3.9531145495263913], [13.068830796878682, 18.231693818539426, 12.897304946174302], [19.538996326741422, 1.1410561879342953, 5.236423450228738], [7.8083434282407715, 3.646316890680666, 14.33643052411056], [14.10020475853706, 6.057143972640086, 3.9090198836650947], [13.113135657906355, 3.630197819694086, 12.909619808701637], [19.547551115702046, 6.017809704969118, 5.248730436280399], [7.7664630603631055, 8.500451661483176, 14.36355567866477], [14.096221356456942, 10.879823926561455, 3.8503642389782087], [13.200089131534966, 8.48165892649259, 12.98193931181118], [19.61420420018852, 10.91346555921905, 5.285573890830464], [7.706781414222236, 13.32164574844566, 14.342823023327297], [14.26057871602844, 15.668138027852267, 3.9541831817696775], [13.119525469252615, 13.310857747037154, 12.936395922886264], [19.729686582646206, 15.921539337357581, 5.2487638269223895], [7.682685359481296, 18.239677479623406, 14.326126331105618], [21.523315492517934, 0.5440947180857576, 16.510080242633837], [5.113896333223402, 18.25305894245238, 7.120144505074905], [5.7373822307452045, 1.201675472123525, 11.147188123298998], [21.439732765046237, 3.527629748349111, 1.9564677100026162], [0.1515813250493673, 5.91606712637358, 16.23973124422809], [5.110629404744233, 3.6154189093352658, 7.168484719221743], [5.686283085625311, 6.135406319404243, 11.090624900725155], [21.46088208004758, 8.445788056636523, 1.962297952500957], [0.1901725195316403, 10.985349117072195, 16.238506184949046], [5.0942281258695665, 8.489759120362098, 7.124175783732185], [5.694587509283816, 10.888495364635475, 11.053814430067511], [21.48048806840187, 13.395760876405031, 1.9727881231618132], [0.49372120056321356, 15.541769338788178, 16.14973104037486], [5.1215233083025895, 13.341180830147119, 7.087845763462545], [5.7140256707483585, 15.8003910161122, 11.072271561654675], [21.636496494511366, 18.184265196465567, 2.1810665558708404], [11.257553848976626, 1.1239220077194148, 16.288181133804887], [16.536841145820677, 17.591241570978703, 7.3287351177842925], [16.62260474800007, 1.1311051840918627, 11.066335477583703], [10.686193448227426, 3.569511088601821, 1.9947198158792239], [11.257960359022054, 6.063172022664036, 16.272662508331596], [16.125641933192675, 3.5443305020222753, 7.1208476697629015], [16.625532765367677, 5.997055095496871, 11.077469587241932], [10.695854703791042, 8.626443365154033, 1.96766163418946], [11.253931539154971, 10.96395167347032, 16.23317844803507], [16.183221844332408, 8.532817939538834, 7.1446830674464215], [16.648661145060135, 10.951114847613592, 11.090677465190074], [11.147879697387882, 13.952042686736956, 1.7273017494173293], [11.06541759341694, 15.824852662674687, 15.990968753806238], [15.873564267026584, 13.033181413215784, 7.044991736280477], [16.45674944066007, 15.781272762791446, 11.312790784762578], [10.325342045582694, 18.515445715945873, 2.033565030207482]], "relaxed_pressure": -0.03317081, "space_group_number": 1, "supercell": "2x4x1", "hash": "6634516775617321743621843371737613216146003370247423591402626608769339586334846976932620666367118424743625076075980794340352583464784370203734496415544461", "id": "MD_6634516775617321743621843"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1066411825664819002861283
|
10664118256648190028612834574170408149638778168829305566211046954923247326416613830516587482046642751025175116593580603420799292114643703291456881595694045
| 2025-04-16T21:43:16
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.917119
|
[
[
0.00124904,
-0.00544161,
-0.00209694
],
[
0.00159867,
0.00148092,
-0.00307194
],
[
-0.00096188,
-0.00462045,
0.00390796
],
[
-0.00074052,
-0.00251679,
-0.00051081
],
[
0.00162757,
0.0022317,
0.00228756
],
[
-0.00597599,
0.00011588,
-0.00108797
],
[
0.00358198,
-0.00367766,
-0.00018457
],
[
-0.00059907,
0.00222407,
0.00177644
],
[
0.00108917,
0.00528193,
-0.00270561
],
[
0.00080478,
0.00027104,
-0.00096639
],
[
-0.00296741,
0.00707771,
-0.00305526
],
[
0.00008626,
0.0026096,
-0.00247634
],
[
-0.00169953,
0.00175383,
0.00364016
],
[
0.00102489,
0.00037051,
0.00291192
],
[
-0.00198307,
-0.00063916,
0.00141594
],
[
-0.00051652,
0.00081092,
0.00010369
],
[
0.00177387,
0.00704745,
-0.00040358
],
[
0.00052255,
-0.00040995,
-0.00001936
],
[
0.00591948,
-0.00189404,
0.00390151
],
[
-0.00084403,
0.00058998,
-0.00032199
],
[
0.00168072,
0.00070873,
0.00000612
],
[
-0.00276569,
-0.00126271,
-0.000928
],
[
-0.00045472,
0.00027321,
0.0004606
],
[
-0.00007652,
-0.00106151,
-0.00017523
],
[
-0.00282366,
-0.0025215,
-0.00273435
],
[
-0.00181053,
-0.00070126,
0.00097588
],
[
-0.00021232,
0.00306739,
-0.00015191
],
[
-0.00511852,
0.00098461,
0.00102967
],
[
-0.00611668,
0.00203563,
0.00229253
],
[
0.00279499,
0.00211578,
-0.00013594
],
[
0.00056168,
-0.00089352,
0.00053106
],
[
-0.00013826,
0.00112698,
-0.00305315
],
[
-0.00487427,
0.00437015,
0.00524845
],
[
0.00374412,
-0.00210721,
-0.00204083
],
[
0.00261482,
0.0019834,
0.00039321
],
[
-0.00134094,
0.00225763,
-0.00087519
],
[
-0.00076302,
-0.00028762,
0.00166234
],
[
-0.00064695,
0.00253298,
0.0008876
],
[
0.00334345,
0.000511,
-0.00149632
],
[
0.000022,
-0.00007683,
0.00158825
],
[
0.00115834,
0.00049141,
-0.00089618
],
[
-0.00259348,
-0.00061682,
-0.0012672
],
[
0.00108527,
-0.00248544,
-0.00034203
],
[
0.00011738,
-0.00062913,
-0.00051572
],
[
-0.00067301,
-0.00145879,
-0.00100272
],
[
0.00008757,
0.00138983,
-0.00103904
],
[
0.00039612,
0.00061029,
-0.00025207
],
[
-0.000997,
-0.00170773,
0.0008608
],
[
-0.00045407,
-0.00089943,
-0.00152389
],
[
-0.00089127,
0.00136871,
0.0008868
],
[
0.00047025,
-0.00045862,
0.00184335
],
[
0.00156301,
0.00142885,
-0.0012332
],
[
-0.00142848,
0.00044098,
-0.00041283
],
[
-0.0021412,
0.00116651,
-0.00026632
],
[
-0.00068438,
0.00040219,
0.00065844
],
[
-0.00008174,
-0.00186724,
0.0067253
],
[
0.00026027,
-0.00037521,
0.0016265
],
[
-0.0022446,
0.00022032,
-0.0001782
],
[
-0.00477439,
-0.0029827,
0.00057616
],
[
0.0003182,
-0.0006305,
-0.00039143
],
[
-0.00019786,
-0.00021143,
0.00154002
],
[
0.00125071,
-0.00031392,
-0.00129314
],
[
0.00125626,
-0.00047065,
-0.0014186
],
[
-0.00015982,
0.00105598,
-0.00340491
],
[
0.00219822,
0.0010821,
0.00060165
],
[
-0.00028639,
0.00032932,
-0.00100617
],
[
-0.00148315,
0.0017246,
0.00005412
],
[
0.00261569,
-0.00047237,
0.0018965
],
[
-0.00059873,
0.0006649,
-0.00120809
],
[
0.00091772,
-0.00054882,
0.00028221
],
[
-0.00021784,
-0.00337682,
0.00159874
],
[
-0.00024318,
0.00193721,
0.0030005
],
[
-0.00042532,
0.00275358,
-0.00066426
],
[
0.00046017,
-0.00126725,
-0.00024533
],
[
-0.00263014,
-0.00086608,
-0.00075995
],
[
-0.00108557,
0.00191276,
-0.00056175
],
[
0.00012923,
0.00156695,
-0.00045486
],
[
-0.00474465,
0.00018709,
-0.00004676
],
[
0.00080031,
-0.00220611,
-0.00071743
],
[
-0.00100638,
0.00108545,
-0.00049056
],
[
-0.00398779,
0.00003639,
0.00044331
],
[
-0.00425018,
-0.00345497,
-0.00438514
],
[
-0.00040434,
-0.00802512,
0.00212325
],
[
0.0013501,
0.0022608,
0.00080879
],
[
0.00171946,
0.00085972,
0.00041673
],
[
0.00554778,
-0.00212585,
-0.00050129
],
[
0.00127324,
-0.00151955,
-0.00193341
],
[
-0.00196408,
0.00054858,
-0.00084999
],
[
-0.00183458,
-0.00225784,
-0.00287277
],
[
-0.00104429,
0.00173741,
0.00057401
],
[
0.00013789,
0.00278302,
-0.00083421
],
[
-0.00259153,
-0.00060752,
0.00009433
],
[
0.0026832,
0.00416969,
0.00151387
],
[
0.00301432,
0.00314586,
0.00132661
],
[
0.00049296,
0.00159253,
0.00181147
],
[
0.00123278,
-0.00270355,
-0.00194205
],
[
-0.00212515,
-0.00211952,
0.00109977
],
[
-0.00240041,
0.0015462,
-0.00089124
],
[
-0.00165155,
-0.00182506,
-0.00054347
],
[
0.00091496,
-0.00209773,
0.00009849
],
[
-0.00203637,
0.00342749,
0.00285208
],
[
0.00196962,
-0.00032607,
0.00129299
],
[
-0.00017154,
0.00019601,
-0.00059225
],
[
0.00176525,
0.00012957,
-0.00102836
],
[
-0.00189337,
-0.00335689,
-0.0000566
],
[
0.00136953,
-0.00078649,
-0.00041257
],
[
0.00263664,
0.00157984,
0.00150501
],
[
-0.00137999,
-0.00155129,
-0.00049949
],
[
0.00312899,
-0.00026902,
-0.00288043
],
[
0.00060407,
-0.00165266,
-0.002379
],
[
-0.00077322,
0.00020534,
-0.0001376
],
[
0.00042299,
0.00049988,
-0.00232828
],
[
-0.00086837,
0.00080875,
-0.0014005
],
[
0.00035621,
-0.00052131,
-0.00090713
],
[
0.00066369,
0.00055969,
0.00120841
],
[
0.00072966,
-0.00141963,
-0.00142441
],
[
0.00351149,
0.00433467,
0.00742283
],
[
0.00200917,
-0.00152134,
-0.00034971
],
[
-0.00085536,
-0.00045751,
-0.00163153
],
[
0.00315069,
-0.00317445,
-0.00076072
],
[
0.00272527,
-0.00103426,
-0.00197831
],
[
0.00001207,
0.00048424,
-0.00183473
],
[
0.00076038,
0.00087793,
-0.00122114
],
[
0.00422884,
-0.0025929,
0.00079703
],
[
-0.0026733,
-0.00149185,
0.00060567
],
[
0.00159753,
0.00083717,
0.00133127
],
[
-0.00032205,
-0.00036616,
-0.00028588
],
[
0.00287668,
-0.00057521,
0.00090064
],
[
0.00349704,
0.0005678,
0.000803
],
[
-0.0011686,
-0.00066197,
0.00216515
],
[
0.00271514,
-0.00041567,
0.00028591
],
[
0.0024135,
-0.00055409,
0.00027712
],
[
-0.00105215,
-0.00080506,
0.00080798
],
[
0.00089598,
0.0004452,
0.00051029
],
[
-0.00082306,
0.00153645,
0.00186372
],
[
0.00029612,
0.00303283,
-0.00119788
],
[
0.00192614,
-0.00263431,
0.0003555
],
[
-0.00129524,
0.0012006,
-0.00055115
],
[
0.00161736,
0.00112768,
0.00058237
],
[
-0.00011612,
0.00050705,
-0.0034739
],
[
-0.00179376,
-0.00057762,
0.00352186
],
[
0.00252487,
-0.00065385,
-0.00129876
],
[
-0.00059025,
-0.00042889,
-0.00260384
],
[
0.00056442,
0.0007492,
-0.00195118
],
[
0.00243923,
-0.00328062,
0.00110404
],
[
-0.00090315,
-0.00064828,
0.00141562
],
[
-0.00048432,
-0.0009677,
-0.00016328
],
[
0.00138043,
-0.00004566,
0.00001955
],
[
-0.00244543,
-0.00042475,
0.00050875
],
[
-0.00289728,
-0.00132853,
-0.00147389
],
[
-0.00484112,
-0.00241411,
-0.00106449
],
[
0.00184764,
-0.00086085,
0.00037427
],
[
-0.00154476,
-0.00446224,
-0.0018522
],
[
-0.00144536,
0.00105074,
-0.00129963
],
[
0.00232394,
0.00092053,
-0.00024216
],
[
0.00172931,
-0.00326681,
0.00227339
],
[
0.00038018,
0.00219442,
0.00133294
],
[
0.00024448,
-0.00092588,
0.00133309
],
[
-0.00037956,
0.00176095,
-0.0009101
],
[
-0.0003257,
0.00178124,
0.00009595
]
] |
[] | null | null | null | -163.670647
| null | null | 0.009285
| 0.002996
| null |
CO_1047120202216929638615436
|
10471202022169296386154363387561105508986580089590514122749072869989035768333204223713826995856047631837987083232554647559391501377432532048990393844943987
|
12634967633175662285321902646114769145096288281385522360517895819694753088687077477914424518750145038179412020955048686347376169558644871467728501027971516
|
[
[
17.7122,
0,
1.0845594517928875e-15
],
[
-1.0503305737567189e-15,
17.1532,
1.0503305737567189e-15
],
[
0,
0,
24.9444
]
] |
[
[
4.073274634,
4.33204066,
3.1180500000000007
],
[
13.638748244,
12.821159339999998,
9.354150000000002
],
[
8.501324633999998,
17.109459339999997,
3.118050000000002
],
[
0.3545982439999994,
8.62034066,
21.82635
],
[
4.073274634,
4.33204066,
15.590250000000001
],
[
13.638748244,
12.821159339999998,
21.82635
],
[
8.501324633999998,
17.109459339999997,
15.590250000000003
],
[
0.3545982439999994,
8.62034066,
9.35415
],
[
4.073274633999999,
12.90864066,
3.118050000000001
],
[
13.638748244,
4.2445593399999995,
9.354150000000002
],
[
8.501324634,
8.53285934,
3.118050000000001
],
[
0.35459824399999995,
0.04374066,
21.82635
],
[
4.073274633999999,
12.90864066,
15.590250000000003
],
[
13.638748244,
4.2445593399999995,
21.82635
],
[
8.501324634,
8.53285934,
15.590250000000003
],
[
0.35459824399999995,
0.04374066,
9.35415
],
[
12.929551755999999,
4.33204066,
3.118050000000001
],
[
4.782648243999999,
12.821159339999998,
9.354150000000002
],
[
17.357424634,
17.109459339999997,
3.1180500000000024
],
[
9.210698244,
8.62034066,
21.82635
],
[
12.929551755999999,
4.33204066,
15.590250000000003
],
[
4.782648243999999,
12.821159339999998,
21.82635
],
[
17.357424634,
17.109459339999997,
15.590250000000003
],
[
9.210698244,
8.62034066,
9.354150000000002
],
[
12.929551755999999,
12.90864066,
3.118050000000002
],
[
4.782648244,
4.2445593399999995,
9.35415
],
[
17.357424634,
8.53285934,
3.118050000000002
],
[
9.210698244,
0.04374066,
21.82635
],
[
12.929551755999999,
12.90864066,
15.590250000000003
],
[
4.782648244,
4.2445593399999995,
21.82635
],
[
17.357424634,
8.53285934,
15.590250000000003
],
[
9.210698244,
0.04374066,
9.35415
],
[
13.28415,
0,
8.134195888446657e-16
],
[
8.8561,
12.864899999999999,
12.472200000000003
],
[
-2.625826434391797e-16,
4.2883,
2.625826434391797e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
6.236100000000001
],
[
4.42805,
0,
6.2361
],
[
4.428049999999999,
8.5766,
7.963051498265814e-16
],
[
-2.625826434391797e-16,
4.2883,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
18.7083
],
[
4.42805,
0,
18.7083
],
[
4.428049999999999,
8.5766,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
7.877479303175392e-16
],
[
-2.625826434391797e-16,
4.2883,
6.2361
],
[
4.428049999999999,
8.5766,
6.236100000000001
],
[
4.42805,
0,
2.7113986294822187e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
12.4722
],
[
-2.625826434391797e-16,
4.2883,
18.7083
],
[
4.428049999999999,
8.5766,
18.7083
],
[
4.42805,
0,
12.4722
],
[
8.8561,
4.2883,
8.048623693356235e-16
],
[
8.8561,
12.864899999999999,
6.236100000000001
],
[
13.28415,
0,
6.236100000000001
],
[
13.28415,
8.5766,
1.338584875723025e-15
],
[
8.8561,
4.2883,
12.4722
],
[
8.8561,
12.864899999999999,
18.7083
],
[
13.28415,
0,
18.7083
],
[
13.28415,
8.5766,
12.472200000000003
],
[
8.8561,
12.864899999999999,
1.3300276562139828e-15
],
[
8.8561,
4.2883,
6.236100000000001
],
[
13.28415,
8.5766,
6.236100000000002
],
[
8.8561,
4.2883,
18.7083
],
[
13.28415,
8.5766,
18.7083
],
[
13.28415,
0,
12.4722
],
[
0.010095953999999704,
4.820220731999999,
3.1180500000000007
],
[
17.702104046,
12.332979267999999,
9.354150000000002
],
[
4.437968831999999,
16.621279268,
3.1180500000000015
],
[
4.417954045999999,
9.108520731999999,
21.82635
],
[
0.010095953999999704,
4.820220731999999,
15.590250000000001
],
[
17.702104046,
12.332979267999999,
21.826350000000005
],
[
4.437968831999999,
16.621279268,
15.590250000000003
],
[
4.417954045999999,
9.108520731999999,
9.35415
],
[
0.010095953999999178,
13.396820731999998,
3.118050000000001
],
[
17.702104046,
3.7563792679999994,
9.354150000000002
],
[
4.437968831999999,
8.044679268,
3.118050000000001
],
[
4.417954046,
0.5319207319999999,
21.82635
],
[
0.010095953999999178,
13.396820731999998,
15.590250000000001
],
[
17.702104046,
3.7563792679999994,
21.82635
],
[
4.437968831999999,
8.044679268,
15.590250000000001
],
[
4.417954046,
0.5319207319999999,
9.35415
],
[
8.866195953999998,
4.820220731999999,
3.118050000000001
],
[
8.846004046,
12.332979267999999,
9.354150000000002
],
[
13.294068831999997,
16.621279268,
3.118050000000002
],
[
13.274054046,
9.108520731999999,
21.82635
],
[
8.866195953999998,
4.820220731999999,
15.590250000000001
],
[
8.846004046,
12.332979267999999,
21.82635
],
[
13.294068831999997,
16.621279268,
15.590250000000003
],
[
13.274054046,
9.108520731999999,
9.354150000000002
],
[
8.866195953999998,
13.396820731999998,
3.1180500000000015
],
[
8.846004046,
3.7563792679999994,
9.35415
],
[
13.294068831999999,
8.044679268,
3.1180500000000015
],
[
13.274054046,
0.5319207319999999,
21.82635
],
[
8.866195953999998,
13.396820731999998,
15.590250000000003
],
[
8.846004046,
3.7563792679999994,
21.82635
],
[
13.294068831999999,
8.044679268,
15.590250000000003
],
[
13.274054046,
0.5319207319999999,
9.35415
],
[
2.7044758179999993,
5.980634712,
24.498144684000003
],
[
15.007724181999999,
11.172565288,
5.789844684000003
],
[
7.132525817999999,
15.460865287999999,
6.682105872000003
],
[
1.7235741819999992,
10.268934711999998,
0.44625531600000073
],
[
15.007724181999999,
11.172565288,
0.4462553160000016
],
[
2.7044758179999993,
5.980634712,
6.682105872000002
],
[
1.7235741819999992,
10.268934711999998,
5.789844684000002
],
[
7.132525817999999,
15.460865287999999,
24.498144684000003
],
[
2.7044758179999993,
5.980634712,
12.026194128
],
[
15.007724181999999,
11.172565288,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
12.918455316
],
[
15.007724181999999,
11.172565288,
12.918455316000001
],
[
2.7044758179999993,
5.980634712,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
12.026194128000002
],
[
2.704475817999999,
14.557234711999998,
24.498144684000003
],
[
15.007724181999999,
2.595965288,
5.789844684000002
],
[
7.1325258179999995,
6.884265287999999,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
0.44625531600000024
],
[
15.007724181999999,
2.595965288,
0.44625531600000107
],
[
2.704475817999999,
14.557234711999998,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
5.789844684000001
],
[
7.1325258179999995,
6.884265287999999,
24.498144684000003
],
[
2.704475817999999,
14.557234711999998,
12.026194128000002
],
[
15.007724181999999,
2.595965288,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
19.154555316
],
[
1.723574182,
1.6921631799999999,
12.918455316
],
[
15.007724181999999,
2.595965288,
12.918455316000001
],
[
2.704475817999999,
14.557234711999998,
19.154555316
],
[
1.723574182,
1.6921631799999999,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
12.026194128
],
[
11.560575818,
5.980634712,
24.498144684000003
],
[
6.151624181999999,
11.172565288,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
6.682105872000003
],
[
10.579674182,
10.268934711999998,
0.4462553160000013
],
[
6.151624181999999,
11.172565288,
0.44625531600000107
],
[
11.560575818,
5.980634712,
6.682105872000002
],
[
10.579674182,
10.268934711999998,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
24.498144684000007
],
[
11.560575818,
5.980634712,
12.026194128000002
],
[
6.151624181999999,
11.172565288,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
19.154555316000003
],
[
10.579674182,
10.268934711999998,
12.918455316000001
],
[
6.151624181999999,
11.172565288,
12.918455316000001
],
[
11.560575818,
5.980634712,
19.154555316
],
[
10.579674182,
10.268934711999998,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
12.026194128000002
],
[
11.560575817999998,
14.557234711999998,
24.498144684000003
],
[
6.151624182,
2.595965288,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
0.4462553160000008
],
[
6.151624182,
2.595965288,
0.44625531600000057
],
[
11.560575817999998,
14.557234711999998,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
24.498144684000003
],
[
11.560575817999998,
14.557234711999998,
12.026194128000002
],
[
6.151624182,
2.595965288,
18.262294128
],
[
15.988625818,
6.884265287999999,
19.154555316
],
[
10.579674182,
1.6921631799999999,
12.918455316
],
[
6.151624182,
2.595965288,
12.918455316
],
[
11.560575817999998,
14.557234711999998,
19.154555316
],
[
10.579674182,
1.6921631799999999,
18.262294128
],
[
15.988625818,
6.884265287999999,
12.026194128000002
]
] |
[
true,
true,
true
] |
Cs32I96Pb30Zn2
|
Cs16I48Pb15Zn
|
A48B16C15D
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.1875,
0.0125
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
30,
30,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"black2Zn5_5"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8923/MD_3223983869179946300588923.json
| null |
{"dopant": "Zn", "num_substites": 2, "phase": "black", "relaxed_cell": [[18.29574392, 0.04933879, -0.02242429], [0.04778115, 17.47063809, 0.03846777], [-0.02927258, 0.05585485, 25.2276762]], "relaxed_positions": [[3.927595473375494, 4.048107837192095, 3.1090814231823534], [14.423294426620561, 13.461935692787547, 9.40422118662638], [8.465216055281623, 0.18625331330567896, 3.126765323128125], [0.6492816701178165, 8.578327897526231, 22.06500004611461], [4.028191766760071, 4.261761032890858, 15.77431703878162], [14.403029518083306, 13.621458904320468, 22.35215052337132], [8.602127163881109, 0.2106694462768992, 15.84877988749634], [0.6726122837895401, 8.603856239994176, 9.42597172274121], [3.9340556214114675, 12.918706288178841, 3.154568731706361], [14.334382351656648, 4.592098937555205, 9.432323853698637], [8.457030805313622, 8.991317884962498, 3.1806063821147497], [0.7073256596592787, 17.23280017981967, 22.1760846854703], [3.9369141512938737, 12.901112527662745, 15.820904960219037], [14.292922443287484, 4.455421075040017, 22.092372226582864], [8.523812725267696, 9.154293787325212, 15.728097126934722], [0.7355310725983126, 17.240187883618777, 9.375791384179077], [12.926066747297352, 4.355828020887219, 3.3032716236186452], [5.207017763685912, 13.394566851124111, 9.415989018278681], [17.61608785239307, 0.23633199312535882, 3.048368886089067], [9.882917169833997, 8.57544339052342, 22.05870460443558], [13.072527217440873, 4.319378454781345, 15.792572771155006], [5.249583278851105, 13.273574705093472, 22.10890200998168], [17.64282430040775, 0.3163270596454694, 15.764469036874756], [9.81772754276739, 8.564012387221966, 9.451665549688215], [13.065747394252123, 13.056433587246827, 3.0386271403554073], [5.273172320798267, 4.458665762436406, 9.463113353520987], [17.660897775271867, 8.973054694637272, 3.114820393593263], [9.943104380227076, 17.30769580883566, 22.29596099651769], [12.91117459184949, 13.013043360191276, 15.735585810922492], [5.301955039122763, 4.675104451947346, 22.044169775730882], [17.568751950019042, 9.040672857460335, 15.83273445092517], [9.878236288382729, 17.134512992437205, 9.578858448755946], [13.570711309512621, 1.0189400496736185, 0.32440289019647106], [8.558478091152574, 12.661298574782, 12.11182456234826], [0.0721607417781534, 4.424888857374699, 25.185820717048678], [18.3108136356798, 13.146757900140154, 6.262833790224361], [4.619948611124609, 17.480912939320408, 6.308895414817638], [4.556827901999935, 8.737994189261114, 0.08451302749312971], [18.28971683357965, 4.424860112655997, 12.610149209857122], [18.287769371754568, 13.194201768480172, 18.93366126664228], [4.627932415918119, 17.511691268021366, 18.998767356341297], [4.556508748009643, 8.683314028256085, 12.554728603801284], [0.06330178169567269, 13.21723340226084, 25.21598274904375], [0.021086885326051595, 4.3966006245527804, 6.303585337211925], [4.564226482096749, 8.732408681763054, 6.307014313892431], [4.665345190943409, 17.522982274785118, 25.206669224987365], [0.020964820846100796, 13.089027299617054, 12.66441160332833], [0.027278951043280295, 4.414242986221264, 18.935379730699687], [4.581488807273083, 8.820207466091068, 18.944283132993483], [4.564165363667715, 17.44330526461506, 12.72513054399827], [9.138454441324624, 4.573898223417409, 25.197812630401145], [9.14767030017996, 13.145896308454795, 6.226442787933138], [13.69234033408949, 0.0947945569380562, 6.085293566317003], [13.790067689774224, 8.863528928264179, 25.18269402932002], [9.178826391919824, 4.371143121051027, 12.608778258446101], [9.155089407789914, 13.259956774095278, 18.932728951225045], [13.76726984479152, 17.49961527137354, 18.798580791399452], [13.841904144042656, 8.79229425838847, 12.542087219549572], [9.21829092999386, 13.043233125503667, 25.18175065032851], [9.123474843081794, 4.4234029987562, 6.323961498925404], [13.740717826447703, 8.824757211173939, 6.266128777950394], [9.150310291565134, 4.485958555808548, 18.91362690288332], [13.719149755301753, 8.893508059816828, 18.953462882261416], [13.827131539515216, 17.49196894734436, 12.447425216136512], [0.1652838343445014, 5.095766765538965, 3.162502575958446], [18.21519805181843, 12.508584501427999, 9.468004279396435], [4.705276627949482, 16.79984539529416, 3.1828450539463917], [4.447877527240917, 9.434914211146632, 22.08629132024732], [0.1942966933348485, 5.156880729382145, 15.761287416619885], [18.177802900926284, 12.456215931340115, 22.052658485028257], [4.837233742800886, 16.71832876603647, 15.826196989216113], [4.439861207720576, 9.551443296201976, 9.437959720024924], [0.14763445866332212, 13.799484139610147, 3.186477608646425], [18.1373084769041, 3.6700673311053866, 9.46188757634151], [4.71661707025181, 7.860817362883202, 3.1958083714869594], [4.385132392540286, 0.8792023674014712, 22.060416970888063], [0.1472847568475975, 13.89801496013129, 15.788987398314056], [18.114220991520988, 3.6528081775726386, 22.049441950767466], [4.737746807323891, 8.124576266377895, 15.746074610089275], [4.565986340952761, 0.5582062762002193, 9.50216763335873], [9.129987645703345, 5.161654780873375, 3.1772105768175423], [8.943713095112225, 12.331260376163735, 9.464757795466063], [13.840754321806463, 17.01201134815553, 2.6489953172324294], [13.63495028888296, 9.71253924865975, 22.060357100584824], [9.249823775217896, 5.215300090045889, 15.749705901854703], [8.996144396438714, 12.321475639974425, 22.171245697976758], [13.851947485936796, 16.867922454778636, 15.810187095421893], [13.604052857119244, 9.611316872826979, 9.443936863148966], [9.176109192988713, 13.80590315922046, 3.2113906026028567], [9.110336153080116, 3.5709004918310603, 9.465893875473899], [13.88149338237924, 8.084777160695255, 3.1440530962126667], [13.72865462775785, 0.4972090693317093, 22.98436518275907], [9.140113400473467, 13.867671688576847, 15.977869078911194], [9.123707382296018, 3.7104024165307403, 22.075175022496772], [13.675956803881045, 8.235055051900815, 15.711388173360751], [13.647022155489159, 0.7138211784118851, 9.25807420715353], [2.6994563051308282, 6.017546313428812, 24.67223452073706], [15.551679693345585, 11.45811681854511, 5.743850806395039], [7.357525056872767, 15.793266372022389, 6.850258231664782], [1.900863685807365, 10.314573991532578, 0.5445163093196261], [15.61616470069115, 11.423227723912172, 0.5246075725970403], [2.720798619815855, 6.079833706281376, 6.906485846202087], [1.8364175163653054, 10.433299174959656, 5.788563401651538], [7.287114992820656, 15.78707265804603, 24.759032013285605], [2.764623401112283, 6.102022003391473, 12.025074115678658], [15.559954376192561, 11.519946592407049, 18.32874424110977], [7.328849806038582, 15.857980163138059, 19.6746870911964], [1.7962076378984286, 10.43770238260952, 13.167055798228366], [15.526910017553535, 11.498207443089077, 13.140368409350978], [2.727861202142006, 6.124657007064301, 19.43956000799266], [1.8361091178552809, 10.501302555283749, 18.414832453656597], [7.747730155281314, 15.193857356068952, 12.292067349083268], [2.8603915615528472, 14.826848100915287, 24.76834791605316], [15.537133042773439, 2.7111216572707555, 5.733600015943121], [7.280235871631103, 7.002280139113765, 6.932542167077342], [1.810700779936518, 1.6974093515073962, 0.49849568716167253], [15.393355539101433, 2.9236765474173962, 0.7164969854945042], [2.743563534191234, 14.83629866537783, 6.780163350630452], [1.8146884141309172, 1.7144293172700995, 5.81637763385386], [7.350851020623767, 7.099452509021918, 24.652774335273772], [2.7801072154700357, 14.81784840321063, 12.16571609464745], [15.544052631519666, 2.718481656464099, 18.43874835123053], [7.33271768802181, 7.09509211583739, 19.44406111822471], [1.950707800287925, 1.7306622237737324, 13.13448848801416], [15.651344432073165, 2.827722445986037, 13.155380781747901], [2.759613481105922, 14.886025325742159, 19.475775625668824], [1.8773386287808622, 1.80050947694494, 18.33540063934529], [7.272265583072332, 7.009620707341805, 12.037224038690372], [11.90506478990748, 6.186115442414157, 24.702716903811293], [6.40770483941665, 11.375360488111909, 5.78205165612971], [16.467629088369144, 15.816596100172553, 6.678725133513291], [11.020823371763568, 10.386356880095068, 0.5952397624068395], [6.307657902326232, 11.269921419338543, 0.5824345580091573], [11.845604422612908, 6.167345604204306, 6.832264681769359], [11.002701568947435, 10.498477689097749, 5.769713175862593], [16.69571311720654, 15.76674638869936, 24.835442052372855], [11.857997437202057, 6.23701109597447, 12.069458220971507], [6.410612164320029, 11.433847917290652, 18.47264939274357], [16.486121980544574, 15.865353935767422, 19.491171742286195], [10.561776578718561, 11.173530701373654, 13.011813672124736], [6.323925778188053, 11.43190155280753, 13.025424073752548], [11.916495109469126, 6.192543590256403, 19.434462704490215], [11.003605937788272, 10.558158323432954, 18.433741344222152], [16.61772191758391, 15.921974726249946, 12.125742221190153], [11.669119493969683, 14.80038963870114, 24.86560016080937], [6.401383798377885, 2.661369873040132, 5.822198216004812], [16.437840089641256, 7.053540519269132, 6.858320243841768], [11.026331482510004, 1.8394883791925167, 0.6551208300193871], [6.488589670301187, 2.6391232706352183, 0.46671947551359233], [11.910410965194329, 14.884631388032073, 6.687375812263666], [10.966787973740866, 1.7596781906873062, 5.732025178633894], [16.45959804396972, 7.109150633419795, 24.634202097115164], [12.148546434956689, 15.008460640231592, 12.13323002755675], [6.468803657545669, 2.6906529688516185, 18.41294184958556], [16.437213493905816, 7.084577778640043, 19.398176074331925], [11.05904692393037, 1.8223931218402976, 13.137237302743252], [6.516161223565804, 2.5418898177654663, 13.134613047710031], [11.920803920942253, 14.957067752176654, 19.56286712766084], [11.046320687005924, 1.8307830247785417, 18.48830230389635], [16.442291850196437, 7.142094620489538, 12.08750351174902]], "relaxed_pressure": 0.08610761, "space_group_number": 1, "supercell": "2x2x2", "hash": "322398386917994630058892383226323591681387162843793466060560229175507955681618200380084687435835299383040413410699434390475809112426921883658556831320522", "id": "MD_3223983869179946300588923"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5050395419497093777755235
|
5050395419497093777755235575265157737162380531455051584820036014926389127439875070563912576459109038006604536022438436912262277762201707427824067578418970
| 2025-04-16T18:04:10
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.940284
|
[
[
-0.00249134,
-0.00021534,
0.00012536
],
[
0.00181108,
0.00119285,
-0.00253107
],
[
0.00209623,
0.0015724,
-0.00197014
],
[
0.00397713,
-0.0041203,
-0.00138419
],
[
-0.00168647,
0.00014346,
-0.00129121
],
[
-0.00117141,
-0.0048089,
-0.00028283
],
[
-0.00203624,
-0.00031903,
0.00137975
],
[
-0.00164024,
0.00522129,
0.0013646
],
[
-0.00251494,
-0.00031526,
-0.00006978
],
[
-0.00131884,
-0.00485286,
0.00037493
],
[
0.0020253,
0.0015911,
0.00211737
],
[
-0.00168435,
0.00490022,
-0.00146111
],
[
-0.00175299,
0.00011459,
0.00132726
],
[
0.00208924,
0.0017444,
0.00286261
],
[
-0.00204137,
-0.00016256,
-0.00125748
],
[
0.00355127,
-0.00387536,
0.00155395
],
[
-0.00054785,
0.00390408,
-0.00193452
],
[
0.00275276,
0.00563782,
0.00130609
],
[
-0.00218556,
0.00212718,
0.0004641
],
[
-0.00221488,
-0.00198356,
-0.0005337
],
[
-0.00388879,
-0.00609779,
-0.00306514
],
[
0.00027334,
-0.00680691,
-0.00081732
],
[
-0.00179858,
-0.00100588,
-0.00377862
],
[
-0.00149224,
0.00146652,
-0.00027087
],
[
-0.0022753,
0.00237616,
0.00194506
],
[
0.00037581,
-0.00684961,
0.00092963
],
[
-0.00236687,
0.00197136,
-0.00042853
],
[
-0.00133357,
0.00138662,
0.00016699
],
[
-0.00505989,
-0.00497851,
0.00284061
],
[
0.00264261,
0.0056887,
-0.00137619
],
[
-0.00171958,
-0.00081261,
0.00382381
],
[
-0.00215962,
-0.00201985,
0.00081133
],
[
0.00291538,
-0.00566595,
-0.00516137
],
[
0.00304407,
-0.00586443,
0.0044652
],
[
0.00222613,
0.00097721,
0.00103884
],
[
0.00232076,
0.00136752,
-0.0007551
],
[
-0.00021149,
-0.00033114,
-0.00227147
],
[
-0.00010309,
-0.00018394,
0.00243108
],
[
0.00188075,
0.00311643,
-0.00338153
],
[
0.00153255,
0.00299876,
0.00312485
],
[
0.00143346,
0.00129498,
0.00275068
],
[
0.00141748,
0.00170792,
-0.00276703
],
[
0.0005432,
0.00066689,
-0.00226509
],
[
0.00030801,
0.00047198,
0.00239666
],
[
0.00219552,
0.00038628,
0.00117375
],
[
0.0021029,
0.00012566,
-0.0014052
],
[
-0.00258575,
-0.00026211,
0.00114414
],
[
-0.00255776,
-0.00075552,
-0.00121016
],
[
-0.00262871,
-0.00049547,
-0.00078789
],
[
-0.00271546,
-0.00077832,
0.00082189
],
[
-0.00098149,
0.00019199,
0.00142967
],
[
-0.00081999,
0.00039452,
-0.00097632
],
[
-0.00008221,
-0.00007184,
-0.0022772
],
[
-0.00018506,
-0.00000305,
0.00207138
],
[
-0.00098665,
0.00102307,
-0.00149953
],
[
-0.00123325,
0.00133344,
0.00129561
],
[
-0.00177203,
-0.00023706,
0.00159897
],
[
-0.00163519,
-0.00043988,
-0.00129076
],
[
0.00158097,
0.00096148,
-0.00078091
],
[
0.00149762,
0.0008581,
0.0006271
],
[
0.00031284,
-0.00001137,
0.00155284
],
[
0.00017326,
0.00014127,
-0.00125513
],
[
0.00344162,
0.00215198,
0.00131978
],
[
0.00341897,
0.00204114,
-0.00127646
],
[
0.00073451,
0.00040708,
0.00027572
],
[
-0.00013785,
0.00324986,
-0.00022059
],
[
0.00119752,
0.00037383,
-0.00196018
],
[
0.00025615,
-0.00282289,
-0.00033579
],
[
0.00041068,
-0.00078448,
-0.00008769
],
[
-0.00182405,
-0.00312525,
0.0004869
],
[
-0.0012436,
0.00104947,
0.00060008
],
[
-0.00032169,
0.00370141,
0.00014086
],
[
0.00070103,
0.00042336,
-0.00058504
],
[
-0.00181081,
-0.00318511,
-0.00025199
],
[
0.00129751,
0.00043808,
0.00194579
],
[
-0.00027055,
0.0037546,
-0.00012179
],
[
0.0003254,
-0.00055608,
-0.00009194
],
[
-0.00001289,
0.00337289,
0.00050226
],
[
-0.00121645,
0.00101819,
-0.00101594
],
[
0.00019654,
-0.00288189,
0.00062223
],
[
0.00047533,
-0.00020565,
0.00096147
],
[
0.00099438,
0.00346739,
0.00067795
],
[
0.000467,
0.00099515,
-0.00135737
],
[
-0.00074102,
-0.00199766,
0.00006071
],
[
0.00053584,
0.00024429,
-0.00051189
],
[
-0.00000702,
-0.00219336,
0.00025415
],
[
0.00340192,
-0.00516127,
0.00101333
],
[
-0.00046875,
0.00141526,
0.00219144
],
[
0.00059602,
-0.00016902,
-0.00113132
],
[
0.0000436,
-0.00221805,
0.00008738
],
[
0.00047701,
0.00068705,
0.00001698
],
[
-0.00040952,
0.00181293,
-0.00161193
],
[
0.00063845,
0.00016342,
0.00033793
],
[
0.00094964,
0.00341667,
-0.0007078
],
[
0.00345699,
-0.00466836,
-0.00060086
],
[
-0.00059993,
-0.00181727,
0.00046697
],
[
0.0005435,
-0.00120676,
0.0015676
],
[
0.00023032,
0.00043844,
0.00064448
],
[
0.00202568,
-0.00008255,
-0.00154596
],
[
0.00012993,
0.00093281,
0.00041781
],
[
0.00014666,
0.00078982,
-0.00100472
],
[
-0.00071515,
0.00160212,
0.00244336
],
[
0.00066764,
-0.00001591,
-0.00050216
],
[
0.00051404,
-0.00073611,
-0.00182213
],
[
0.00042458,
0.00170808,
-0.00279976
],
[
-0.00234212,
-0.00004142,
0.00054843
],
[
-0.00053166,
-0.00056285,
0.00099156
],
[
0.00002876,
-0.00056852,
0.00020961
],
[
0.0005866,
-0.00230657,
0.00236932
],
[
-0.0005258,
0.00071374,
-0.00099424
],
[
-0.00039605,
0.00093461,
0.00101571
],
[
0.00108403,
-0.00042615,
0.00175378
],
[
-0.00074873,
0.00137395,
-0.00249229
],
[
0.0004355,
0.00103768,
0.00107141
],
[
-0.0000457,
-0.0003158,
0.00176208
],
[
-0.00001475,
0.00047135,
0.00061932
],
[
0.00027891,
0.0004605,
-0.00059606
],
[
0.00028174,
-0.00150093,
-0.0015074
],
[
-0.00013475,
0.00100032,
-0.00052575
],
[
0.00178547,
0.00010652,
0.00148241
],
[
-0.00025286,
0.00102383,
0.00090975
],
[
0.00063122,
-0.00229912,
-0.00253702
],
[
0.00111745,
-0.0005173,
-0.00178043
],
[
-0.00033019,
0.00106086,
-0.00109062
],
[
-0.00255259,
-0.00021905,
-0.00043306
],
[
0.00058331,
0.00172883,
0.00293743
],
[
-0.00042017,
0.00011134,
-0.0002127
],
[
-0.00042186,
-0.00059819,
-0.00102758
],
[
-0.0001205,
0.00021317,
0.00320944
],
[
0.00046095,
0.00006823,
-0.00011979
],
[
0.00085907,
0.00147132,
-0.00109308
],
[
-0.00016948,
0.00177506,
-0.0005555
],
[
0.00121167,
0.00111833,
-0.00003201
],
[
-0.00059545,
0.00082561,
0.00108488
],
[
0.00052119,
0.00048377,
0.00011638
],
[
0.00022824,
-0.00037371,
-0.00065435
],
[
-0.00111294,
-0.00196024,
-0.00076476
],
[
0.00090419,
0.00048911,
0.00062172
],
[
-0.00028388,
0.00084714,
0.00325478
],
[
-0.00055225,
-0.00132529,
-0.00000344
],
[
0.00070823,
0.00092629,
-0.0003279
],
[
-0.00043924,
-0.00140882,
-0.00194707
],
[
-0.0010089,
-0.00251857,
-0.00035754
],
[
-0.00144945,
-0.00147447,
-0.00177592
],
[
-0.00042505,
0.00089528,
-0.00104911
],
[
0.00149967,
0.00148013,
-0.00003061
],
[
0.00013003,
-0.00043331,
0.00066994
],
[
0.00042986,
0.00049063,
-0.00018428
],
[
0.00061699,
0.00036341,
0.0002075
],
[
-0.00018754,
-0.00006072,
-0.00303463
],
[
-0.00011584,
0.00165129,
0.00061354
],
[
0.00111823,
0.00115869,
0.0012883
],
[
-0.00078495,
-0.00151167,
0.00163282
],
[
0.00087796,
0.00109972,
0.00032477
],
[
-0.00131555,
-0.00133873,
0.00132581
],
[
-0.00113548,
-0.00221171,
0.00031783
],
[
0.00100919,
0.00050256,
-0.00065913
],
[
-0.00074478,
-0.00162786,
0.00076729
],
[
-0.00037289,
-0.00144244,
-0.00026132
],
[
0.00002316,
0.00060068,
-0.00332884
]
] |
[] | null | null | null | -163.693811
| null | null | 0.0082
| 0.002678
| null |
CO_4722446290258989362736281
|
4722446290258989362736281157595923203893480452754121078989924559387975093615261504376961940626750426199233647010411157408428084578780781888148499451744490
|
13139707298644401147156741452269591251223304649794759918818953711584788093337052785522138879153880333189333653792931237554636888799799091321329811885129784
|
[
[
17.7122,
0,
1.0845594517928875e-15
],
[
-1.0503305737567189e-15,
17.1532,
1.0503305737567189e-15
],
[
0,
0,
24.9444
]
] |
[
[
4.073274634,
4.33204066,
3.1180500000000007
],
[
13.638748244,
12.821159339999998,
9.354150000000002
],
[
8.501324633999998,
17.109459339999997,
3.118050000000002
],
[
0.3545982439999994,
8.62034066,
21.82635
],
[
4.073274634,
4.33204066,
15.590250000000001
],
[
13.638748244,
12.821159339999998,
21.82635
],
[
8.501324633999998,
17.109459339999997,
15.590250000000003
],
[
0.3545982439999994,
8.62034066,
9.35415
],
[
4.073274633999999,
12.90864066,
3.118050000000001
],
[
13.638748244,
4.2445593399999995,
9.354150000000002
],
[
8.501324634,
8.53285934,
3.118050000000001
],
[
0.35459824399999995,
0.04374066,
21.82635
],
[
4.073274633999999,
12.90864066,
15.590250000000003
],
[
13.638748244,
4.2445593399999995,
21.82635
],
[
8.501324634,
8.53285934,
15.590250000000003
],
[
0.35459824399999995,
0.04374066,
9.35415
],
[
12.929551755999999,
4.33204066,
3.118050000000001
],
[
4.782648243999999,
12.821159339999998,
9.354150000000002
],
[
17.357424634,
17.109459339999997,
3.1180500000000024
],
[
9.210698244,
8.62034066,
21.82635
],
[
12.929551755999999,
4.33204066,
15.590250000000003
],
[
4.782648243999999,
12.821159339999998,
21.82635
],
[
17.357424634,
17.109459339999997,
15.590250000000003
],
[
9.210698244,
8.62034066,
9.354150000000002
],
[
12.929551755999999,
12.90864066,
3.118050000000002
],
[
4.782648244,
4.2445593399999995,
9.35415
],
[
17.357424634,
8.53285934,
3.118050000000002
],
[
9.210698244,
0.04374066,
21.82635
],
[
12.929551755999999,
12.90864066,
15.590250000000003
],
[
4.782648244,
4.2445593399999995,
21.82635
],
[
17.357424634,
8.53285934,
15.590250000000003
],
[
9.210698244,
0.04374066,
9.35415
],
[
13.28415,
8.5766,
18.7083
],
[
13.28415,
0,
12.4722
],
[
-2.625826434391797e-16,
4.2883,
2.625826434391797e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
6.236100000000001
],
[
4.42805,
0,
6.2361
],
[
4.428049999999999,
8.5766,
7.963051498265814e-16
],
[
-2.625826434391797e-16,
4.2883,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
18.7083
],
[
4.42805,
0,
18.7083
],
[
4.428049999999999,
8.5766,
12.4722
],
[
-7.877479303175392e-16,
12.864899999999999,
7.877479303175392e-16
],
[
-2.625826434391797e-16,
4.2883,
6.2361
],
[
4.428049999999999,
8.5766,
6.236100000000001
],
[
4.42805,
0,
2.7113986294822187e-16
],
[
-7.877479303175392e-16,
12.864899999999999,
12.4722
],
[
-2.625826434391797e-16,
4.2883,
18.7083
],
[
4.428049999999999,
8.5766,
18.7083
],
[
4.42805,
0,
12.4722
],
[
8.8561,
4.2883,
8.048623693356235e-16
],
[
8.8561,
12.864899999999999,
6.236100000000001
],
[
13.28415,
0,
6.236100000000001
],
[
13.28415,
8.5766,
1.338584875723025e-15
],
[
8.8561,
4.2883,
12.4722
],
[
8.8561,
12.864899999999999,
18.7083
],
[
13.28415,
0,
18.7083
],
[
13.28415,
8.5766,
12.472200000000003
],
[
8.8561,
12.864899999999999,
1.3300276562139828e-15
],
[
8.8561,
4.2883,
6.236100000000001
],
[
13.28415,
8.5766,
6.236100000000002
],
[
13.28415,
0,
8.134195888446657e-16
],
[
8.8561,
12.864899999999999,
12.472200000000003
],
[
8.8561,
4.2883,
18.7083
],
[
0.010095953999999704,
4.820220731999999,
3.1180500000000007
],
[
17.702104046,
12.332979267999999,
9.354150000000002
],
[
4.437968831999999,
16.621279268,
3.1180500000000015
],
[
4.417954045999999,
9.108520731999999,
21.82635
],
[
0.010095953999999704,
4.820220731999999,
15.590250000000001
],
[
17.702104046,
12.332979267999999,
21.826350000000005
],
[
4.437968831999999,
16.621279268,
15.590250000000003
],
[
4.417954045999999,
9.108520731999999,
9.35415
],
[
0.010095953999999178,
13.396820731999998,
3.118050000000001
],
[
17.702104046,
3.7563792679999994,
9.354150000000002
],
[
4.437968831999999,
8.044679268,
3.118050000000001
],
[
4.417954046,
0.5319207319999999,
21.82635
],
[
0.010095953999999178,
13.396820731999998,
15.590250000000001
],
[
17.702104046,
3.7563792679999994,
21.82635
],
[
4.437968831999999,
8.044679268,
15.590250000000001
],
[
4.417954046,
0.5319207319999999,
9.35415
],
[
8.866195953999998,
4.820220731999999,
3.118050000000001
],
[
8.846004046,
12.332979267999999,
9.354150000000002
],
[
13.294068831999997,
16.621279268,
3.118050000000002
],
[
13.274054046,
9.108520731999999,
21.82635
],
[
8.866195953999998,
4.820220731999999,
15.590250000000001
],
[
8.846004046,
12.332979267999999,
21.82635
],
[
13.294068831999997,
16.621279268,
15.590250000000003
],
[
13.274054046,
9.108520731999999,
9.354150000000002
],
[
8.866195953999998,
13.396820731999998,
3.1180500000000015
],
[
8.846004046,
3.7563792679999994,
9.35415
],
[
13.294068831999999,
8.044679268,
3.1180500000000015
],
[
13.274054046,
0.5319207319999999,
21.82635
],
[
8.866195953999998,
13.396820731999998,
15.590250000000003
],
[
8.846004046,
3.7563792679999994,
21.82635
],
[
13.294068831999999,
8.044679268,
15.590250000000003
],
[
13.274054046,
0.5319207319999999,
9.35415
],
[
2.7044758179999993,
5.980634712,
24.498144684000003
],
[
15.007724181999999,
11.172565288,
5.789844684000003
],
[
7.132525817999999,
15.460865287999999,
6.682105872000003
],
[
1.7235741819999992,
10.268934711999998,
0.44625531600000073
],
[
15.007724181999999,
11.172565288,
0.4462553160000016
],
[
2.7044758179999993,
5.980634712,
6.682105872000002
],
[
1.7235741819999992,
10.268934711999998,
5.789844684000002
],
[
7.132525817999999,
15.460865287999999,
24.498144684000003
],
[
2.7044758179999993,
5.980634712,
12.026194128
],
[
15.007724181999999,
11.172565288,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
12.918455316
],
[
15.007724181999999,
11.172565288,
12.918455316000001
],
[
2.7044758179999993,
5.980634712,
19.154555316
],
[
1.7235741819999992,
10.268934711999998,
18.262294128
],
[
7.132525817999999,
15.460865287999999,
12.026194128000002
],
[
2.704475817999999,
14.557234711999998,
24.498144684000003
],
[
15.007724181999999,
2.595965288,
5.789844684000002
],
[
7.1325258179999995,
6.884265287999999,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
0.44625531600000024
],
[
15.007724181999999,
2.595965288,
0.44625531600000107
],
[
2.704475817999999,
14.557234711999998,
6.682105872000002
],
[
1.723574182,
1.6921631799999999,
5.789844684000001
],
[
7.1325258179999995,
6.884265287999999,
24.498144684000003
],
[
2.704475817999999,
14.557234711999998,
12.026194128000002
],
[
15.007724181999999,
2.595965288,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
19.154555316
],
[
1.723574182,
1.6921631799999999,
12.918455316
],
[
15.007724181999999,
2.595965288,
12.918455316000001
],
[
2.704475817999999,
14.557234711999998,
19.154555316
],
[
1.723574182,
1.6921631799999999,
18.262294128
],
[
7.1325258179999995,
6.884265287999999,
12.026194128
],
[
11.560575818,
5.980634712,
24.498144684000003
],
[
6.151624181999999,
11.172565288,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
6.682105872000003
],
[
10.579674182,
10.268934711999998,
0.4462553160000013
],
[
6.151624181999999,
11.172565288,
0.44625531600000107
],
[
11.560575818,
5.980634712,
6.682105872000002
],
[
10.579674182,
10.268934711999998,
5.789844684000002
],
[
15.988625817999997,
15.460865287999999,
24.498144684000007
],
[
11.560575818,
5.980634712,
12.026194128000002
],
[
6.151624181999999,
11.172565288,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
19.154555316000003
],
[
10.579674182,
10.268934711999998,
12.918455316000001
],
[
6.151624181999999,
11.172565288,
12.918455316000001
],
[
11.560575818,
5.980634712,
19.154555316
],
[
10.579674182,
10.268934711999998,
18.262294128
],
[
15.988625817999997,
15.460865287999999,
12.026194128000002
],
[
11.560575817999998,
14.557234711999998,
24.498144684000003
],
[
6.151624182,
2.595965288,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
0.4462553160000008
],
[
6.151624182,
2.595965288,
0.44625531600000057
],
[
11.560575817999998,
14.557234711999998,
6.682105872000003
],
[
10.579674182,
1.6921631799999999,
5.789844684000002
],
[
15.988625818,
6.884265287999999,
24.498144684000003
],
[
11.560575817999998,
14.557234711999998,
12.026194128000002
],
[
6.151624182,
2.595965288,
18.262294128
],
[
15.988625818,
6.884265287999999,
19.154555316
],
[
10.579674182,
1.6921631799999999,
12.918455316
],
[
6.151624182,
2.595965288,
12.918455316
],
[
11.560575817999998,
14.557234711999998,
19.154555316
],
[
10.579674182,
1.6921631799999999,
18.262294128
],
[
15.988625818,
6.884265287999999,
12.026194128000002
]
] |
[
true,
true,
true
] |
Cs32I96Pb30Zn2
|
Cs16I48Pb15Zn
|
A48B16C15D
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.1875,
0.0125
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
30,
30,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"black2Zn0_0"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4011/MD_9187643201769073082724011.json
| null |
{"dopant": "Zn", "num_substites": 2, "phase": "black", "relaxed_cell": [[18.24751199, -0.13625546, 4.009e-05], [-0.13188342, 17.37524971, 0.0001409], [6.008e-05, 0.0001995, 25.42974646]], "relaxed_positions": [[3.8922367673046088, 4.08661395281264, 3.138413976964068], [14.191011607558098, 13.403669417240462, 9.542642385809865], [8.455620048370474, 0.18240055163347976, 3.1688235672797984], [0.5637836053535364, 8.385931674769708, 22.275809944328067], [3.8121811105203913, 4.1462735321416915, 15.941305202899326], [14.157848438655511, 12.935779321339021, 22.29586157555127], [8.44757675012092, 0.20256867657915636, 15.869359651082622], [0.5161113849659156, 8.556674372545604, 9.515247098147224], [3.8264093293031705, 12.774666689096799, 3.2189487258474263], [14.22436847067485, 4.248022886112678, 9.491265325527566], [8.38990038801669, 8.869552191344736, 3.1884881421766], [0.4504623942800392, 17.24480633935143, 22.272549110726143], [3.7465751791711233, 12.834487244880224, 15.845998851376402], [14.255460236081074, 4.713002676817608, 22.244622441486925], [8.38101984440114, 8.887963304732844, 15.917584358058303], [0.4992324046889045, 17.072831593882718, 9.510353396187098], [12.934202771496373, 4.040353559102011, 3.123997293647769], [5.227130662945613, 13.292319607882938, 9.523045678731055], [17.54586154252577, 0.07504415892682907, 3.1377639988962422], [9.885784458264027, 8.464699952799597, 22.243580100392464], [12.960611691017636, 3.7933069199233254, 15.667919392911168], [5.106430112432074, 13.203942784291334, 22.260796551458515], [17.619558028825498, -0.01785505318924449, 15.931053077134143], [9.723578406660417, 8.533694709098343, 9.530595478708657], [12.87107217985423, 12.73127398888631, 3.2335563130438363], [5.171618726761477, 4.515892620455891, 9.526529057144312], [17.47986690093213, 8.761687712066351, 3.219718224397858], [9.657529336367025, 17.22060627377197, 22.257208099548674], [12.893943244296528, 12.484799228318535, 16.119489680818138], [5.293653813955616, 4.604755844609477, 22.264252165409392], [17.551681142869096, 8.670677928490237, 15.8577612545875], [9.820083283533368, 17.151006434442092, 9.543634640468577], [14.147084457248052, 7.9822713737722415, 18.471946507810554], [14.083621456876507, 16.672611138504134, 13.313958087573605], [18.199598995847687, 4.217048384571012, 0.0220013943872688], [18.133929000606333, 12.904280584133758, 6.335019623536872], [4.566451790592376, -0.032772026362043204, 6.362317980116506], [4.500183406175945, 8.654862162170527, 25.424900954719217], [0.0591035652378273, 4.296980490420819, 12.626621541967229], [-0.004241602453075302, 12.986008515101352, 19.161432445023696], [4.645485588462423, 0.0330451408112693, 19.124615856696856], [4.577514668271027, 8.71791335569846, 12.662759599848723], [-0.09184113380610201, 13.020842485085918, 0.024040082234341602], [-0.026083631294215898, 4.333417340168097, 6.333551533927182], [4.4830361908940155, 8.659101122787291, 6.354865797591788], [4.548999010639857, -0.028307660326415896, 0.0028187556965904004], [-0.0779472585249158, 12.921740553731892, 12.755537488429335], [-0.012027799093315503, 4.234843159092939, 19.031919833983114], [4.521802186917216, 8.658893738937198, 19.070471743545227], [4.587797396377308, -0.0286238843502335, 12.717259509855962], [9.110447047823437, 4.322438065654725, 0.0120442939960942], [9.04452327485287, 13.00976874449766, 6.3450469982221644], [13.706937730550004, -0.02750955718076262, 6.329673387065662], [13.640869487508745, 8.659822413305056, 0.028263851135690597], [9.069888473879022, 4.221641971155295, 12.694126480169167], [9.003334795867373, 12.90921467851658, 19.092467612597336], [13.577401580389818, 17.269117225524756, 19.183085734691794], [13.642773598075992, 8.582282507040242, 12.60382848887777], [9.004081152349864, 12.986248170870184, 25.413571850296343], [9.069912010379753, 4.298714380685317, 6.374251498986778], [13.624381484399757, 8.567849177836656, 6.383856024444646], [13.558663576791208, 17.25556839615508, 25.403549699199605], [9.073177584339222, 13.037785906607528, 12.801172173803534], [9.14207909107205, 4.351913893616155, 18.986703713630845], [0.1407267634022082, 5.074381127264168, 3.1813201281829615], [17.946471548538373, 12.284652907291486, 9.564727760033303], [4.50766437777919, 16.656259701494808, 3.167173530425559], [4.370346470758166, 9.338353791105547, 22.245170464458816], [-0.0256576152852526, 4.908099059543662, 15.811580252189165], [17.99640566463604, 12.086914170602093, 22.275613382234763], [4.500213457139394, 16.70861845745332, 15.914472637920909], [4.334193285963354, 9.44485510209889, 9.546907458083018], [0.07490781647941111, 13.762730227072028, 3.1762614044849786], [18.062999530721914, 3.3990350173571175, 9.511953428634047], [4.5735651369838175, 7.968195941247965, 3.190521075982329], [4.400468928162274, 0.7576962437088279, 22.240584479875185], [-0.0915687678877095, 13.594418957424196, 15.976293296420298], [18.011761811077303, 3.596650481918234, 22.222683099300824], [4.565509736455207, 8.020338398369436, 15.87335806176076], [4.436995063024018, 0.6500870866131662, 9.542207498166132], [9.13679911411067, 4.995538677758821, 3.1677069107645472], [9.114942040912565, 12.477121229347336, 9.60503079121288], [13.586531439478232, 16.569550492459435, 3.0011398759799333], [13.71176133489205, 9.10636204149908, 22.47321795143905], [9.229364876855069, 5.0665021925483, 15.865782289334213], [8.851602910144642, 12.233651384818247, 22.28188906226335], [13.740265113800577, 16.280980890173705, 15.94147454512653], [13.562751192584809, 9.478440024032125, 9.62375386467843], [9.071921615520498, 13.683737451543918, 3.1900261073048686], [8.916433333998786, 3.5446518010490466, 9.505354777836878], [13.652574239440902, 7.8796829296949324, 3.357445689310872], [13.628833297652074, 0.7882195344981806, 22.16359335565709], [9.161971166256363, 13.755724249833472, 15.921455398261383], [9.181367768194704, 3.789094924830019, 22.182553624884708], [13.806038281935164, 7.587596619359829, 15.844998099037404], [13.77802729336341, 0.41843132288361407, 9.314369310521833], [2.7250260933493595, 5.996314268552103, 24.878643371497148], [15.41959953680799, 11.236019090038893, 5.825999404881569], [7.210296558106986, 15.696064109842899, 6.873185592625357], [1.7352172620916166, 10.369995714468407, 0.5177127115718931], [15.434083540463421, 11.27472034894979, 0.6768260075998649], [2.6730279755956263, 6.0388941858035485, 6.955400499819247], [1.728877314022937, 10.358273166388539, 5.88207591257865], [7.165072210284952, 15.65374932808082, 24.898516218413544], [2.6118949092565322, 6.013749238600478, 12.20105842876738], [14.97236557090808, 10.491076419035572, 18.722973833834075], [7.088422831192661, 15.739611176777382, 19.630671272315887], [1.7192725707733019, 10.342244296121605, 13.214155216133824], [15.44625972700223, 11.154837565228632, 13.388202462753743], [2.722768562314262, 5.9687576155659245, 19.549431879006676], [1.708274167067682, 10.320061883462113, 18.59141323745651], [7.2348315878473395, 15.687763412003145, 12.2347389041619], [2.6071386535551264, 14.72678795012477, 24.831733358736006], [15.499465523766691, 2.5876487813509916, 5.68095584654171], [7.231159669936568, 6.966056146391085, 6.889530869256955], [1.7950873527174231, 1.6706878849098725, 0.47497815869591903], [15.4850137155116, 2.548775259513363, 0.530804488373894], [2.6594006669610506, 14.683675926799545, 6.907968970575809], [1.8012234900756452, 1.6825166481163087, 5.840320878792671], [7.276402901058355, 7.008660666645245, 24.91389860198819], [2.656875508967168, 14.655764479510324, 12.238933128234835], [15.512906749883253, 2.466805548385415, 18.400491939492746], [7.301091030289329, 7.00039839413784, 19.552791304738395], [1.7742120402545178, 1.632687395747466, 13.196596526426848], [15.041815721285436, 1.806427955435618, 13.062134032212409], [2.547322592597405, 14.702385164426545, 19.586163249596332], [1.7859289059576404, 1.655187727557842, 18.57399609723509], [7.15369229970245, 7.05128955533911, 12.15684054443745], [11.833594299761069, 5.965344926829515, 25.023141008590965], [6.279578036272598, 11.318794663362409, 5.90654291335233], [16.347880829441635, 15.565482121718354, 6.72146967866441], [10.873131979320572, 10.367519709475252, 0.5210730106506641], [6.263007299232147, 11.322371345977052, 0.5352749096656212], [11.76264889640538, 5.995488607201605, 7.015836151694739], [10.837697590846279, 10.329515744044881, 5.912626180204094], [16.262227950201375, 15.516330764067705, 24.87072032930174], [11.775471340878664, 5.984303253451847, 12.080865091877344], [6.152504848413553, 11.39554364022606, 18.54807683618952], [16.215229575931485, 15.399403238867075, 19.666236084265066], [10.920975857224214, 10.393324116475316, 13.272690761035113], [6.392449888433577, 11.390496642014991, 13.213915918994134], [12.133444906029732, 6.529589638848932, 19.452141094819606], [10.634983742387258, 10.405341808733098, 18.64661434537134], [16.332935813357576, 15.48019133120027, 12.349106681780285], [11.697147879252228, 14.682836802885818, 24.772674882744855], [6.328714712602376, 2.6349929183450853, 5.822479021118036], [16.328219275537222, 6.828748194186671, 6.91719852933973], [10.903348530194108, 1.6415298560075635, 0.44419543351083174], [6.345459757263399, 2.631154114897491, 0.4506731932495088], [11.767548244986836, 14.653077530904241, 6.764161945213377], [10.938567978454074, 1.6797055313071427, 5.83727618362036], [16.413640020389334, 6.878020757376235, 25.065063427666235], [12.070582402132864, 15.218799135391626, 12.336199001504637], [6.459489561605585, 2.704187952077164, 18.573636015742725], [16.39562088956363, 6.790550692849373, 19.440253242609487], [10.702075854225066, 1.7177194416577526, 13.139157590186304], [6.218930504449715, 2.707588493509502, 13.239440260802128], [11.710125400623626, 14.67089632172102, 19.70462425040731], [10.987079940676823, 1.7055002100172825, 18.516421701002734], [16.28038170479364, 6.7119261465915985, 12.120859025621868]], "relaxed_pressure": 0.0477759, "space_group_number": 7, "supercell": "2x2x2", "hash": "9187643201769073082724011408482798461804384645562094776413295243810044896035229123974696240137248701819220063185945285435741956241321541667679550287099535", "id": "MD_9187643201769073082724011"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1030202222485470337935703
| "103020222248547033793570360614900611134377892030904185590630673869232722230578560714709855431671462(...TRUNCATED)
| 2025-04-16T18:54:22
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.697925
| [[-0.00034275,0.00257855,-0.00005748],[-0.00278435,-0.00107903,0.00329122],[0.00316538,0.00103201,-0(...TRUNCATED)
|
[] | null | null | null | -164.16589
| null | null | 0.006607
| 0.002216
| null |
CO_1478601645090959253009859
| "147860164509095925300985961855670942362644459994446528684990632252993878249656653415446304959648454(...TRUNCATED)
| "833442626012716436321998042291927788237983920585640637564545999836483789163944454877852665367355177(...TRUNCATED)
| [[17.7122,0.0,1.0845594517928875e-15],[-1.0503305737567189e-15,17.1532,1.0503305737567189e-15],[0.0,(...TRUNCATED)
| [[4.073274634,4.33204066,3.1180500000000007],[13.638748244,12.821159339999998,9.354150000000002],[8.(...TRUNCATED)
|
[
true,
true,
true
] |
Cd2Cs32I96Pb30
|
CdCs16I48Pb15
|
A48B16C15D
|
[
"Cd",
"Cs",
"I",
"Pb"
] |
[
0.0125,
0.2,
0.6,
0.1875
] | [55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,48,(...TRUNCATED)
| 160
| 4
| 0
|
[
0,
0,
0
] |
[
"black2Cd5_5"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5750/MD_1078280483634174533085750.json
| null | "{\"dopant\": \"Cd\", \"num_substites\": 2, \"phase\": \"black\", \"relaxed_cell\": [[18.1813068, 0.(...TRUNCATED)
| "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED)
|
PO_5165654876929309081830591
| "516565487692930908183059121915318363782303628585720539690925885017190266500952189374359938334542478(...TRUNCATED)
| 2025-04-16T15:14:03
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.639555
| [[0.0021645,0.00012106,-0.00132591],[-0.0030925,-0.00007255,-0.00225878],[0.0038689,0.00059901,-0.00(...TRUNCATED)
|
[] | null | null | null | -165.948321
| null | null | 0.007279
| 0.00203
| null |
CO_1219843733342910296391123
| "121984373334291029639112386021797825072784424359747564864667395220345908282625353555781036148772767(...TRUNCATED)
| "809162640129710991085960148531327216981755699856140510603251765802209159819865468384561827271805571(...TRUNCATED)
| [[20.924,0.0,1.281225481267961e-15],[-1.1754159978216296e-15,19.196,1.1754159978216296e-15],[0.0,0.0(...TRUNCATED)
| [[4.35051808,1.19975,14.728961499999999],[0.8804819199999988,17.99625,5.846461500000001],[9.58151808(...TRUNCATED)
|
[
true,
true,
true
] |
Cd3Cs32I96Pb29
|
Cd3Cs32I96Pb29
|
A96B32C29D3
|
[
"Cd",
"Cs",
"I",
"Pb"
] |
[
0.01875,
0.2,
0.6,
0.18125
] | [55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,48,(...TRUNCATED)
| 160
| 4
| 0
|
[
0,
0,
0
] |
[
"yellow3Cd30_30"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6512/MD_4978907142001135823976512.json
| null | "{\"dopant\": \"Cd\", \"num_substites\": 3, \"phase\": \"yellow\", \"relaxed_cell\": [[21.73087244, (...TRUNCATED)
| "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED)
|
PO_5155514767269215738984936
| "515551476726921573898493665512698893596023751162516901380736757856117464047660644199265541077814094(...TRUNCATED)
| 2025-04-16T21:43:25
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.907341
| [[-0.00104594,-0.00292545,0.00213797],[0.0007743,-0.00050991,0.00203202],[-0.00307295,0.00132048,-0.(...TRUNCATED)
|
[] | null | null | null | -163.144451
| null | null | 0.008336
| 0.002457
| null |
CO_1199464833389468962294650
| "119946483338946896229465072329203928001551624825355930264531747747816984399480677548471845086925544(...TRUNCATED)
| "130888941875157489039713010000514616531926693861124578346536679811194312261361953425896084989053710(...TRUNCATED)
| [[17.7122,0.0,1.0845594517928875e-15],[-1.0503305737567189e-15,17.1532,1.0503305737567189e-15],[0.0,(...TRUNCATED)
| [[4.073274634,4.33204066,3.1180500000000007],[13.638748244,12.821159339999998,9.354150000000002],[8.(...TRUNCATED)
|
[
true,
true,
true
] |
Cs32I96Pb29Zn3
|
Cs32I96Pb29Zn3
|
A96B32C29D3
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.18125,
0.01875
] | [55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,30,(...TRUNCATED)
| 160
| 4
| 0
|
[
0,
0,
0
] |
[
"black3Zn30_30"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/0903/MD_1298210387440715781390903.json
| null | "{\"dopant\": \"Zn\", \"num_substites\": 3, \"phase\": \"black\", \"relaxed_cell\": [[18.3394198, -0(...TRUNCATED)
| "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED)
|
End of preview. Expand
in Data Studio
Cite this dataset
Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. doped CsPbI3 energetics train validate. ColabFit, 2023. https://doi.org/10.60732/16af950e
Cite this dataset
Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. doped CsPbI3 energetics train validate. ColabFit, 2023. https://doi.org/10.60732/16af950eThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_doj9b688juif_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
doped CsPbI3 energetics train validate
Description
The training + validation set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions.
Dataset authors
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Publication
https://doi.org/10.1016/j.commatsci.2023.112672
Original data link
https://github.com/AIRI-Institute/doped_CsPbI3_energetics
License
MIT
Number of unique molecular configurations
140
Number of atoms
22400
Elements included
Cd, Cs, I, Pb, Zn
Properties included
energy, formation energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 18
Size of downloaded dataset files:
1.16 MB
Size of the auto-converted Parquet files:
1.16 MB
Number of rows:
285