GST GAP 22 -- ColabFit
Collection
Datasets from GST GAP 22 in ColabFit format
•
3 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_4922853083334843220852390
|
4922853083334843220852390664476669783513056743807172548876498871396252091785902358090779211826571105711380396868745306445390166406398104573767480486193922
| 2025-04-16T18:43:44
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -16,080.133349
|
[
[
-0.06763,
-0.58549,
-0.74627
],
[
-0.31925,
-1.68044,
-0.76149
],
[
0.15713,
-0.03064,
-2.08091
],
[
0.20517,
1.27136,
1.64754
],
[
-0.16891,
0.0322,
2.01886
],
[
0.06159,
0.74573,
1.13021
],
[
0.19194,
0.83086,
-0.00528
],
[
0.22832,
-0.19544,
0.29775
],
[
0.09823,
-0.7052,
0.3855
],
[
0.01504,
1.72857,
0.99262
],
[
-0.32041,
-1.4181,
-1.315
],
[
-0.08122,
0.00658,
-1.56354
]
] |
[
[
-0.019700955694701698,
0.005042716291107736,
-0.010963189782355571
],
[
0.005042716291107736,
0.07484023105481133,
0.07333868828576261
],
[
-0.010963189782355571,
0.07333868828576261,
-0.003149370562768373
]
] | true
| null | null | null | null | null | 2.091133
| 1.498996
| null |
CO_1185093879285845986264600
|
11850938792858459862646009819375520738194485174432629555611492037665220641303404253539210584602400889656290849721540594661518742891114860691006188624805767
|
1279464422748743327441120029431932951619090767307619976881350010240215007247923376117181531859549480161918868152515616541004174883129461085120913531896594
|
[
[
4.457922,
0,
0
],
[
-2.311385,
3.615283,
0
],
[
0.709855,
-1.612655,
24.98066
]
] |
[
[
0.36273052,
-0.75713231,
12.58438218
],
[
0.05766502,
2.71810225,
2.00976904
],
[
2.74728363,
-0.32254257,
23.34989753
],
[
-0.00321235,
1.66730355,
8.49619725
],
[
2.68837495,
0.27219321,
16.22239064
],
[
-0.07459003,
0.05094017,
-0.04806279
],
[
0.4180471,
1.40186816,
14.33685043
],
[
2.35283535,
0.69075185,
10.59082559
],
[
0.75589944,
1.39215261,
21.14785236
],
[
2.17947719,
1.11338591,
3.65069863
],
[
0.47898413,
-0.36194593,
6.87854963
],
[
0.68360421,
-0.99761275,
18.56080524
]
] |
[
true,
true,
true
] |
GeSb4Te7
|
GeSb4Te7
|
A7B4C
|
[
"Ge",
"Sb",
"Te"
] |
[
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
] |
[
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_hex",
"refitted_gst_gap_22_pbe_cryst_conv_hex"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/0859/MD_1160691421349734141100859.json
| null |
{"config-type": "cryst", "masses": [72.63, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_hex", "hash": "11606914213497341411008595714685281519729200534343730250725059374261891914615845843530564979381996516452893744129228585192303421822938486955566716032194708", "id": "MD_1160691421349734141100859"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4924982618426249621495576
|
4924982618426249621495576045143141076701805984607151022494374181676855949891570638689169977151724250355304522656345298075317281740746215957388124832397229
| 2025-04-17T17:35:57
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -28,788.354696
|
[
[
0,
0,
0.00008
],
[
-0.00002,
0.00001,
-0.00159
],
[
0.00002,
-0.00001,
0.00154
],
[
0,
0,
-0.10469
],
[
0,
0,
0.10427
],
[
-0.00002,
0.00001,
-0.10374
],
[
0.00001,
-0.00001,
0.10417
],
[
-0.00001,
0.00001,
-0.10417
],
[
0.00002,
-0.00001,
0.10409
],
[
0.00002,
-0.00001,
-0.62062
],
[
-0.00002,
0.00001,
0.62059
],
[
0.00001,
0,
-0.62046
],
[
-0.00004,
0.00002,
0.62068
],
[
0.00004,
-0.00002,
-0.62077
],
[
-0.00001,
0,
0.62062
],
[
0.00004,
-0.00002,
0.07886
],
[
-0.00004,
0.00002,
-0.07875
],
[
0.00002,
-0.00001,
0.07818
],
[
-0.00005,
0.00003,
-0.07824
],
[
0.00005,
-0.00003,
0.07802
],
[
-0.00002,
0.00001,
-0.07806
]
] |
[
[
-0.1485950760401759,
-0.000012311625789232338,
-6.094864252095217e-7
],
[
-0.000012311625789232338,
-0.1486094294454896,
3.6569185512571297e-7
],
[
-6.094864252095217e-7,
3.6569185512571297e-7,
-0.17834459604379282
]
] | true
| null | null | null | null | null | 0.62077
| 0.229628
| null |
CO_1475185648738717011949046
|
1475185648738717011949046332407475792106043459892991902461623947868967854348047645885329201188460213452165415698940704824622141691001513316258344550997196
|
10932505238662845461715549548528108686234181035294674046078192215901123027298753603798245751962267381767742871179127178216472265475521469292024422450799143
|
[
[
4.523679,
0,
0
],
[
-2.26184,
3.917621,
0
],
[
0,
0,
44.140843
]
] |
[
[
0,
0,
0
],
[
2.2618416,
1.30587236,
14.71359962
],
[
-0.0000026,
2.61174864,
29.42724338
],
[
0,
0,
18.84813996
],
[
0,
0,
25.29270304
],
[
2.2618416,
1.30587236,
33.56173958
],
[
2.2618416,
1.30587236,
40.00630266
],
[
-0.0000026,
2.61174864,
4.13454034
],
[
-0.0000026,
2.61174864,
10.57910342
],
[
0,
0,
5.86234536
],
[
0,
0,
38.27849764
],
[
2.2618416,
1.30587236,
20.57594498
],
[
2.2618416,
1.30587236,
8.85125426
],
[
-0.0000026,
2.61174864,
35.28958874
],
[
-0.0000026,
2.61174864,
23.56489802
],
[
0,
0,
12.80305151
],
[
0,
0,
31.33779149
],
[
2.2618416,
1.30587236,
27.51665113
],
[
2.2618416,
1.30587236,
1.91054811
],
[
-0.0000026,
2.61174864,
42.23029489
],
[
-0.0000026,
2.61174864,
16.62419187
]
] |
[
true,
true,
true
] |
Ge3Sb6Te12
|
GeSb2Te4
|
A4B2C
|
[
"Ge",
"Sb",
"Te"
] |
[
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] |
[
32,
32,
32,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_hex",
"refitted_gst_gap_22_pbe_cryst_conv_hex"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9789/MD_4830816949455406572169789.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_hex", "hash": "4830816949455406572169789736567860491429948757810844329915808453857771411019311101799354838419572378219825197132248055432832841489258478104957232901479312", "id": "MD_4830816949455406572169789"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4925460334015246504336705
|
4925460334015246504336705147512990793729132029533765682844987923300170444903083755818429298764794490203196468692346301188274776261484191900042715740958551
| 2025-04-16T20:52:01
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -115,144.487396
|
[
[
0.89006,
-0.19507,
0.39071
],
[
0.09091,
-0.22283,
0.98729
],
[
0.42158,
-1.22829,
0.43014
],
[
-0.498,
0.34599,
-0.0483
],
[
0.2499,
-0.14807,
-0.30403
],
[
1.40897,
1.6137,
0.83943
],
[
0.49619,
-0.10319,
-0.09495
],
[
0.26537,
0.08454,
-0.90826
],
[
0.34701,
-0.42443,
-1.26868
],
[
-1.11849,
0.054,
-0.91863
],
[
-0.66848,
0.81974,
-0.14189
],
[
-0.8018,
-0.07187,
0.9495
],
[
-0.81504,
0.00686,
0.63217
],
[
0.76116,
-1.1474,
0.25437
],
[
0.82822,
1.01342,
1.58684
],
[
-0.99223,
1.33515,
-1.52844
],
[
-0.38836,
0.33208,
-1.12974
],
[
0.47643,
-0.18657,
-0.51802
],
[
0.31402,
0.06205,
0.12002
],
[
2.68016,
-0.56287,
-1.34706
],
[
0.24234,
-0.97304,
0.55037
],
[
-1.66989,
-0.66444,
-2.18509
],
[
-1.22203,
1.71448,
-0.05838
],
[
-1.26094,
0.7362,
0.31211
],
[
1.76778,
0.18446,
0.20229
],
[
-0.66762,
-1.00906,
0.32147
],
[
-0.00282,
-1.26264,
-0.73781
],
[
-1.22228,
-0.05633,
1.67934
],
[
-0.4054,
1.33794,
-0.94007
],
[
-0.65067,
1.18103,
0.04351
],
[
1.63244,
-0.92696,
-0.20363
],
[
0.53314,
-3.1236,
2.57999
],
[
-2.66093,
-0.34792,
-1.34621
],
[
0.99989,
-2.64082,
2.15363
],
[
-0.44227,
0.76817,
0.44007
],
[
0.78324,
-0.57318,
0.24871
],
[
1.61522,
0.78758,
4.08578
],
[
0.00281,
0.60755,
-0.56069
],
[
-2.28929,
0.50666,
2.03012
],
[
0.05635,
-0.00657,
0.74825
],
[
-1.43461,
-0.38152,
1.6983
],
[
0.71988,
-0.91154,
0.43752
],
[
0.18051,
-0.94164,
0.25985
],
[
-0.18316,
-0.94718,
-1.62975
],
[
0.13377,
0.55849,
0.71434
],
[
0.19491,
0.24259,
-0.16487
],
[
-0.37838,
1.78167,
-0.96939
],
[
1.1531,
-0.00251,
3.04959
],
[
2.01536,
-1.23567,
-0.35319
],
[
-0.68673,
-0.21127,
0.31743
],
[
-1.06216,
-0.58946,
0.15147
],
[
-1.32824,
-0.27006,
-0.5205
],
[
-0.31512,
-0.72978,
-0.0385
],
[
-1.12077,
-0.29049,
-1.30101
],
[
0.44114,
0.35537,
-0.38569
],
[
0.35144,
0.02333,
0.21095
],
[
0.65248,
-0.00355,
-0.00166
],
[
0.13198,
-0.21078,
0.47303
],
[
-0.26068,
-0.46636,
0.95555
],
[
1.32287,
1.72265,
-0.15476
],
[
0.54864,
2.97526,
-1.21285
],
[
-0.11128,
0.59739,
-0.93381
],
[
-0.55773,
3.1598,
-3.34337
],
[
0.82773,
-0.10156,
-0.92771
],
[
-0.63091,
-0.14245,
0.08602
],
[
-0.47722,
0.12034,
-0.75256
],
[
0.56439,
0.58948,
-1.0238
],
[
0.01666,
0.27667,
-0.06377
],
[
-0.16133,
-0.04513,
0.54926
],
[
-0.32264,
-0.7938,
-0.11099
],
[
0.16009,
0.00983,
0.1344
],
[
-3.26768,
-0.59401,
-2.69796
],
[
0.65559,
-0.22811,
-1.25802
],
[
0.83208,
-0.32606,
-0.26775
],
[
0.31301,
0.46837,
0.96327
],
[
-0.07945,
-0.74878,
0.0854
],
[
0.33223,
-0.43947,
0.91298
],
[
1.71678,
-0.92119,
-1.1099
],
[
0.12023,
-0.02533,
1.53177
],
[
-0.97903,
0.13109,
-0.17841
],
[
-0.52115,
-0.13156,
-0.29264
],
[
1.03589,
0.17551,
0.96566
],
[
0.47279,
-0.47312,
-0.45316
],
[
-0.10195,
1.35808,
-0.69695
]
] |
[
[
0.4951645438092604,
-0.025930557263969794,
-0.05813549731384535
],
[
-0.025930557263969794,
0.598194693024766,
-0.000940860896960253
],
[
-0.05813549731384535,
-0.000940860896960253,
0.33749092538050873
]
] | true
| null | null | null | null | null | 4.633953
| 1.511772
| null |
CO_7414923376910661577542910
|
7414923376910661577542910292162399864283532795412917463527817836284440987647583946832869728075189643489865157231150090797665959562559855184895798127037468
|
8178315017446879149756985395516056827291022504625079914869870063230425361477174850740035737411132981130017348615646673214894895855623939455341987962876293
|
[
[
8.477745,
0,
0
],
[
-4.076855,
7.06132,
0
],
[
0,
-0.998316,
42.382701
]
] |
[
[
2.012448,
0.54954976,
32.35003755
],
[
4.34458798,
2.34513484,
3.8719988
],
[
-2.13805162,
5.3108632,
28.18487761
],
[
2.26464077,
5.67766692,
3.89903896
],
[
4.32828314,
1.73241982,
28.35093303
],
[
2.18508277,
5.35085461,
10.05059133
],
[
-0.02634605,
1.85981813,
28.45324487
],
[
4.32847687,
1.99111876,
10.28331474
],
[
2.02855204,
1.03792764,
14.09585061
],
[
4.59131326,
4.2348825,
14.48772107
],
[
-0.05711507,
-0.604906,
18.2287997
],
[
0.39244218,
-0.5839318,
24.34907364
],
[
-2.07031548,
3.06827568,
24.36941733
],
[
4.17702066,
0.20483998,
0.01296911
],
[
1.92575937,
2.87658978,
24.16343741
],
[
2.39711536,
3.31237242,
0.35618422
],
[
0.3035932,
3.91495358,
32.28409007
],
[
0.149172,
4.50716515,
14.13225735
],
[
2.16068838,
5.25780319,
28.14296112
],
[
-1.96853842,
5.74174211,
4.25424838
],
[
4.50677105,
4.11585167,
32.19610358
],
[
4.41596945,
3.89746539,
38.79165713
],
[
6.65338862,
0.1627837,
32.03721083
],
[
2.37400306,
3.11629129,
17.82222245
],
[
6.30708019,
0.20182165,
38.47221871
],
[
0.23970803,
2.22291845,
10.21685867
],
[
6.60412148,
1.14047991,
14.15607643
],
[
4.32613717,
-0.50176806,
24.19446154
],
[
2.04245308,
0.09734655,
38.49332529
],
[
-1.70950258,
5.49137613,
10.08021684
],
[
-2.07823735,
3.5049921,
-0.49943775
],
[
4.11949981,
-0.23373231,
18.29614581
],
[
-0.02234035,
3.89609426,
38.21762582
],
[
0.15725587,
0.14942809,
0.0837906
],
[
-2.13379825,
3.35716355,
17.81217775
],
[
0.02655379,
2.14965657,
4.02038063
],
[
0.04486109,
-0.40168878,
5.47097096
],
[
0.11713327,
-1.03334477,
36.50595806
],
[
2.00658547,
0.85789894,
19.50214557
],
[
2.1643045,
1.25926619,
8.36664186
],
[
0.09016737,
1.72000097,
33.99605451
],
[
-0.11051116,
1.74395831,
22.84211432
],
[
0.02682317,
-0.46174172,
12.26868999
],
[
0.0586512,
-0.69760123,
29.98872775
],
[
2.21002257,
0.28995009,
26.6585494
],
[
2.00567929,
0.98678532,
1.77316506
],
[
-0.06432166,
1.61303857,
40.33485365
],
[
0.25669848,
2.04523848,
15.91105931
],
[
-1.97252715,
3.38806068,
5.79252851
],
[
-1.90518731,
2.67933837,
36.65929867
],
[
0.08763473,
4.36280384,
19.7091003
],
[
0.41145094,
4.48831195,
8.43606472
],
[
-1.7848231,
5.10279378,
33.8400014
],
[
-2.06942085,
5.2793527,
22.54848697
],
[
-2.18083736,
3.31902197,
12.22287429
],
[
-2.1923057,
2.77831394,
30.14664569
],
[
-0.04163818,
4.12328094,
26.32482801
],
[
0.15301805,
4.7693598,
1.48199591
],
[
-2.15988606,
4.93242723,
40.54905582
],
[
-2.15355995,
5.34773389,
16.15984577
],
[
4.36646611,
-0.18584581,
5.92785648
],
[
4.37161262,
-1.01164572,
36.98742555
],
[
6.01680532,
0.77975677,
20.23248427
],
[
6.50886669,
0.92143628,
8.58677761
],
[
4.47145516,
1.54210318,
33.9676581
],
[
4.0276146,
1.75893577,
22.63494768
],
[
4.31970381,
-0.26161269,
12.23643675
],
[
4.28085241,
-0.68584202,
29.96045849
],
[
6.5610849,
0.81951916,
26.61485283
],
[
6.26274268,
1.18608654,
1.94303493
],
[
4.56696358,
1.36116815,
40.56329641
],
[
4.18901486,
1.85394666,
16.10894414
],
[
2.08410001,
3.52256563,
5.63660255
],
[
2.11902822,
2.77690528,
36.74380978
],
[
4.28253321,
4.12970289,
19.63654111
],
[
4.45088837,
4.6747307,
8.41928117
],
[
2.26522193,
5.16655494,
33.9360406
],
[
2.0884802,
5.44896894,
22.66436127
],
[
2.28889991,
3.25104098,
12.0400777
],
[
2.4986943,
2.66052132,
30.27057271
],
[
4.47852183,
4.10489525,
26.52529819
],
[
4.21573108,
4.7008228,
1.81834502
],
[
2.15508947,
5.00864858,
40.69828531
],
[
2.37825823,
5.3471196,
16.00035966
]
] |
[
true,
true,
true
] |
Ge12Sb24Te48
|
GeSb2Te4
|
A4B2C
|
[
"Ge",
"Sb",
"Te"
] |
[
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 84
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_spc_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_hex",
"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/0512/MD_6833017999298962675160512.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "683301799929896267516051236814807644720990017798961280935293538531152424999143328536006861717775122615099718594716446691743820353277059558707142257144930", "id": "MD_6833017999298962675160512"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4938325032988703110749891
|
4938325032988703110749891991150618403111787603998350833952179722035541251714075156627305967593662619759393386408198627899332350902697464700886398258747988
| 2025-04-16T19:49:43
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -259,081.192482
|
[
[
-0.11045,
-0.85644,
-0.45024
],
[
0.60253,
0.80798,
0.31094
],
[
0.61949,
-0.72263,
0.61071
],
[
0.26083,
-0.65177,
0.58914
],
[
-0.01068,
0.10959,
-0.03265
],
[
-0.20858,
0.25391,
-0.44825
],
[
0.64565,
0.91272,
-0.194
],
[
-0.23178,
0.0548,
0.84917
],
[
-0.44966,
-0.21024,
0.00797
],
[
0.4606,
-0.56077,
-1.04241
],
[
-0.38252,
-0.18177,
-0.58817
],
[
0.37016,
-0.50719,
1.41998
],
[
-0.49534,
0.13446,
-0.36605
],
[
-0.24487,
0.45476,
0.22481
],
[
0.12036,
0.04009,
0.14781
],
[
-0.21422,
0.00558,
0.85544
],
[
-0.22158,
0.51972,
-0.73356
],
[
-0.48944,
0.30936,
0.8803
],
[
-0.64516,
0.40558,
-0.85487
],
[
0.27881,
-0.25004,
2.02383
],
[
0.12501,
-0.31847,
-0.41093
],
[
0.35763,
-0.79548,
0.08403
],
[
-0.05064,
0.22254,
-0.52373
],
[
0.14155,
-0.57156,
-0.47337
],
[
0.93964,
-0.15385,
0.39341
],
[
-0.93009,
1.01607,
-0.02344
],
[
-0.33781,
-0.10922,
-0.2385
],
[
1.27192,
-0.19141,
0.17324
],
[
-0.4185,
0.62908,
0.19604
],
[
0.21909,
-0.96845,
0.80447
],
[
-0.14726,
-0.46534,
0.6382
],
[
0.63157,
-0.89759,
-1.42028
],
[
0.56479,
-0.03552,
0.48118
],
[
-0.08303,
-0.46808,
-0.24006
],
[
-0.69006,
-0.30718,
-0.19554
],
[
-0.33766,
-1.48861,
-1.09653
],
[
0.76466,
-0.0995,
2.12197
],
[
0.024,
-0.30905,
0.11099
],
[
-0.69344,
0.09185,
0.85689
],
[
0.69371,
-0.02533,
-0.17532
],
[
0.66457,
0.87802,
-0.19758
],
[
-0.99303,
-0.45082,
0.2544
],
[
2.7253,
0.85744,
0.41811
],
[
0.54027,
1.83132,
-0.1817
],
[
-0.04217,
-0.81808,
-0.5731
],
[
0.98732,
-0.72832,
0.10635
],
[
0.0572,
-1.82626,
0.84046
],
[
0.33529,
-0.63957,
-0.54513
],
[
0.68748,
-0.31134,
-0.23046
],
[
-1.26567,
0.3838,
1.07193
],
[
-1.20929,
-0.1523,
0.12883
],
[
-0.53402,
1.20331,
-0.34011
],
[
1.18171,
0.71443,
-0.4167
],
[
0.13429,
-0.46804,
2.59976
],
[
0.11979,
-1.58923,
-0.58504
],
[
-0.34373,
0.13196,
-0.11703
],
[
-0.14092,
1.03596,
-0.20172
],
[
1.51824,
0.60778,
-1.06263
],
[
-0.192,
1.22008,
1.43324
],
[
0.21813,
0.99011,
-1.43748
],
[
-1.08313,
0.06031,
-0.04202
],
[
-0.38748,
-0.80664,
0.80826
],
[
0.11296,
-0.50183,
1.22004
],
[
0.86321,
-0.16134,
0.72606
],
[
-0.59647,
-0.15528,
2.12778
],
[
-0.19514,
-0.1686,
-0.82258
],
[
0.50462,
0.14176,
0.06112
],
[
-0.79659,
0.85335,
1.11211
],
[
0.82744,
0.43967,
-0.71955
],
[
1.09309,
-0.75093,
-0.87639
],
[
0.49716,
0.07176,
0.39018
],
[
-0.77576,
-0.43884,
1.03471
],
[
0.28376,
-0.37635,
-0.84789
],
[
0.70804,
-0.1657,
-0.22373
],
[
2.88014,
-0.50703,
-0.2775
],
[
0.23059,
0.65863,
-0.14016
],
[
0.41129,
0.70515,
0.88123
],
[
0.04609,
0.62,
0.42663
],
[
-0.35208,
0.10514,
-0.88643
],
[
-0.80598,
1.82123,
-0.16122
],
[
0.48242,
0.52426,
-0.30135
],
[
0.09486,
0.29125,
-0.62262
],
[
0.05659,
-0.01428,
-0.84417
],
[
0.36711,
-0.24903,
-0.60789
],
[
0.68393,
-0.28592,
0.78905
],
[
0.41575,
-1.23381,
-1.22124
],
[
-0.64948,
1.29595,
0.21641
],
[
-0.36009,
0.04375,
0.60582
],
[
-0.2278,
0.25132,
-0.09904
],
[
-0.56455,
-0.03674,
0.3263
],
[
0.06555,
0.10037,
0.40915
],
[
0.76524,
-0.08753,
-0.2293
],
[
-0.07768,
-0.15887,
0.34983
],
[
0.71528,
0.32453,
0.07428
],
[
-1.0198,
-0.67868,
0.07309
],
[
-0.11764,
0.23408,
0.33857
],
[
-0.2444,
0.12464,
0.22771
],
[
-0.17479,
1.88883,
-0.05841
],
[
-0.10684,
-0.3326,
0.01018
],
[
-0.15395,
-0.00285,
-0.0574
],
[
1.37544,
-0.01332,
-0.75196
],
[
0.25058,
-0.48713,
-2.02853
],
[
0.18355,
-2.03334,
0.10459
],
[
-1.61973,
0.78873,
0.08191
],
[
-0.80781,
1.82702,
0.16744
],
[
0.07418,
0.16621,
-0.97986
],
[
-0.19089,
0.66656,
-0.79967
],
[
0.20988,
0.6876,
-0.26891
],
[
-0.41384,
0.04239,
0.43433
],
[
0.26062,
-0.59933,
-0.14529
],
[
0.28253,
-0.23213,
-0.11889
],
[
-0.01454,
-0.46531,
0.48208
],
[
-0.21589,
-0.7706,
-0.78878
],
[
0.27974,
0.95822,
0.16102
],
[
0.4591,
0.3658,
-0.02969
],
[
0.17646,
-0.96331,
-0.09488
],
[
0.57505,
0.10481,
0.33614
],
[
0.11484,
0.08787,
0.01695
],
[
-0.00317,
-0.78475,
0.57499
],
[
-0.0318,
0.40484,
0.07289
],
[
-0.94113,
0.17433,
1.19709
],
[
-0.43639,
-0.34976,
-0.00242
],
[
0.50224,
0.21976,
0.08697
],
[
0.2217,
0.2778,
-0.20977
],
[
0.53154,
-0.91344,
-0.82083
],
[
0.19749,
0.24391,
0.07375
],
[
-0.19788,
0.1659,
-0.18235
],
[
-0.50741,
-0.06026,
-0.11064
],
[
-0.03408,
0.07536,
0.17372
],
[
-0.45268,
0.15799,
-0.68464
],
[
0.72171,
0.32837,
0.13793
],
[
0.22012,
-0.18652,
0.68055
],
[
0.30317,
0.01648,
-0.48506
],
[
-0.41829,
-1.16319,
-1.00222
],
[
-0.7674,
0.1986,
0.2468
],
[
0.26287,
1.32756,
-2.58489
],
[
-1.89169,
0.28309,
0.33251
],
[
-0.43289,
-0.21088,
-0.00356
],
[
-0.55017,
1.37024,
-0.31116
],
[
0.00296,
0.15663,
0.34483
],
[
0.68121,
-0.93798,
0.23255
],
[
-0.67958,
-0.00963,
-0.26663
],
[
-3.30583,
-0.21946,
-0.07152
],
[
1.1796,
-0.67482,
0.31314
],
[
-1.75558,
-0.26301,
0.10283
],
[
-0.61859,
-0.13911,
-0.04409
],
[
0.44376,
-0.02021,
-0.57205
],
[
-0.49223,
0.00452,
-0.27746
],
[
0.27723,
0.01741,
0.27411
],
[
0.89108,
0.07602,
0.02325
],
[
-0.62587,
-0.01354,
0.21524
],
[
-0.12053,
0.286,
1.62067
],
[
0.05888,
0.54136,
0.30711
],
[
0.89597,
-0.43884,
-0.96736
],
[
-0.29197,
1.00792,
-0.95909
],
[
-0.28993,
0.82652,
0.1941
],
[
-0.76757,
-0.86249,
-0.36905
],
[
-0.40305,
-0.02552,
-0.71653
],
[
-0.008,
-0.07123,
-0.50398
],
[
0.3829,
-0.48356,
0.4897
],
[
0.32631,
-0.01556,
-0.1822
],
[
0.23843,
-0.38817,
0.29142
],
[
-0.63595,
0.66421,
-0.98156
],
[
-0.30448,
0.16462,
-0.19742
],
[
-0.26131,
0.079,
0.08936
],
[
-0.82004,
0.06542,
-2.3918
],
[
0.66565,
-0.62344,
-0.41053
],
[
0.85439,
-0.14836,
-0.17538
],
[
0.15517,
0.06321,
-0.05848
],
[
-0.06955,
0.0675,
0.3964
],
[
0.23663,
0.27797,
0.47938
],
[
-0.11761,
-0.24818,
1.39081
],
[
-0.03673,
-0.25773,
-0.96332
],
[
-0.23263,
0.0481,
0.76325
],
[
0.25914,
-0.44039,
0.25206
],
[
0.765,
0.1839,
-0.42714
],
[
0.38194,
0.0161,
0.37905
],
[
0.38285,
0.3122,
0.53982
],
[
0.59214,
-0.63438,
-0.22187
],
[
-0.86362,
-0.10582,
-0.23792
],
[
-0.10066,
0.88677,
0.56833
],
[
-0.55723,
0.09719,
-0.07459
],
[
-0.23227,
-0.08296,
-0.46941
],
[
0.02697,
-0.39253,
-0.16364
],
[
0.41332,
0.35163,
0.50622
],
[
0.27794,
0.14378,
-0.0349
],
[
-2.19094,
-0.09804,
0.11138
],
[
-0.21215,
-1.62821,
0.47824
],
[
-1.23415,
0.04302,
0.01034
]
] |
[
[
0.7850690362508848,
0.010619598991711573,
0.03404367169566865
],
[
0.010619598991711573,
0.8050587742132622,
-0.013443225672550116
],
[
0.03404367169566865,
-0.013443225672550116,
0.7547512631451496
]
] | true
| null | null | null | null | null | 3.313878
| 1.030806
| null |
CO_1314549182101434922725386
|
13145491821014349227253865446225181772500577486825880821524247542631116567437064638597464925814471446884895832069216144206023009510143545388158613571527445
|
3944824030047423124795270272037329029172111899793548228692026507853440165556991667435306444030394263904342412472079881771327286250712351606849832385778765
|
[
[
18.12,
0,
0
],
[
-0.034163,
18.119968,
0
],
[
0,
0,
18.12
]
] |
[
[
3.06265763,
3.26920463,
0.093318
],
[
0.08277268,
-0.1156054,
12.05625072
],
[
3.04798076,
0.07824202,
14.97141444
],
[
-0.13108327,
9.16078538,
9.07474968
],
[
3.00941068,
9.01236472,
6.00232248
],
[
0.05012452,
15.01924284,
2.91905952
],
[
2.86067666,
11.85984522,
9.04528656
],
[
3.01808398,
15.14733289,
5.8516728
],
[
6.02477017,
2.9328799,
2.85348324
],
[
6.07851374,
3.09644885,
15.31210668
],
[
6.14838858,
6.07361395,
0.07494432
],
[
9.02818,
5.90170982,
8.74659648
],
[
6.10372424,
9.01374184,
15.15908328
],
[
8.94335355,
9.21139445,
12.02628024
],
[
8.95312484,
12.12102643,
3.0940806
],
[
5.9866705,
12.04037446,
5.99326248
],
[
6.13977491,
15.04403095,
14.93271012
],
[
15.00166157,
-0.00257304,
8.86310808
],
[
12.15575536,
0.04395904,
12.29077788
],
[
15.22762622,
6.15357737,
2.87770968
],
[
15.15243501,
6.02503432,
9.1180746
],
[
11.98454503,
6.00932431,
11.97933132
],
[
15.0271602,
5.95411276,
15.14538456
],
[
14.93621507,
9.1165183,
12.13954836
],
[
15.10266392,
15.09521986,
-0.07106664
],
[
12.13624571,
14.88968506,
9.10622412
],
[
15.14725197,
12.08022027,
14.98051068
],
[
-0.19314069,
2.97914018,
3.05200596
],
[
0.00047717,
-0.00320723,
5.9790564
],
[
3.11006239,
0.00963982,
9.1509624
],
[
3.23380142,
2.96145509,
5.92754124
],
[
-0.11440807,
3.20915505,
15.11496108
],
[
0.00668484,
6.05556647,
-0.0293544
],
[
0.09231171,
9.08734515,
2.94373896
],
[
3.09217236,
6.00974107,
9.04407252
],
[
-0.0048896,
6.10137374,
12.15705228
],
[
2.95946218,
5.92287394,
14.9432016
],
[
2.9428394,
9.12684668,
12.109596
],
[
3.0150838,
12.01971769,
2.943141
],
[
-0.13489787,
11.98173824,
6.0545262
],
[
-0.04920468,
15.03600381,
9.09245292
],
[
0.22925822,
12.19399555,
12.08102076
],
[
-0.10467859,
14.98289418,
15.0736656
],
[
3.00613757,
11.94015291,
15.21978528
],
[
9.10495548,
2.96986276,
0.14202456
],
[
6.00476925,
0.0669714,
5.96620932
],
[
6.12389271,
3.09300606,
9.07469532
],
[
9.06555949,
2.9426828,
12.13318824
],
[
5.94641124,
9.09767353,
3.14005104
],
[
9.22957622,
6.00184076,
2.8265388
],
[
9.09978757,
9.13235515,
0.01029216
],
[
6.07451736,
5.80237615,
5.97873024
],
[
8.91095876,
9.0460135,
6.28216776
],
[
6.10720589,
6.05223239,
11.83567596
],
[
8.91761483,
6.20762924,
15.064062
],
[
5.90290051,
12.26207227,
-0.13214916
],
[
6.0093503,
15.11924694,
3.10402848
],
[
8.86457601,
15.01195861,
-0.10072908
],
[
8.94132967,
15.10948028,
5.980959
],
[
6.04613975,
12.05990778,
12.0515214
],
[
12.15938984,
-0.08654097,
0.05776656
],
[
12.02895806,
3.10637859,
3.0127218
],
[
15.02420933,
0.10931777,
2.90450916
],
[
14.99176863,
3.03413428,
-0.19529736
],
[
15.23130815,
3.07622697,
5.97853092
],
[
15.1466048,
0.03515274,
15.12773568
],
[
12.02760165,
5.99785437,
-0.14135412
],
[
12.1310156,
8.88905834,
2.8017144
],
[
15.12183656,
9.00107598,
0.0614268
],
[
11.98213122,
6.02097545,
6.16407972
],
[
11.87250634,
9.07661813,
9.01667508
],
[
15.20732844,
9.07705301,
5.94466464
],
[
12.08782341,
9.08776191,
15.1282068
],
[
11.96800053,
12.05501539,
-0.01976892
],
[
11.83835715,
15.25264614,
3.2007168
],
[
15.04559793,
12.09027685,
3.00027336
],
[
11.83816484,
11.95242013,
5.93883
],
[
15.04430673,
14.98561218,
5.9439942
],
[
12.10191078,
12.10123943,
12.13793568
],
[
12.2927541,
14.91536106,
15.1056474
],
[
14.97702238,
15.15153672,
12.114579
],
[
3.09086344,
0.13981367,
0.06679032
],
[
3.10526851,
2.97517191,
3.0701622
],
[
-0.05949921,
-0.05169627,
3.06530604
],
[
-0.10528374,
3.03087269,
-0.07804284
],
[
2.91512774,
0.13441392,
6.28970568
],
[
3.13509171,
2.85146688,
9.04860252
],
[
0.00747276,
-0.02310296,
9.02452104
],
[
0.12922604,
3.02087047,
6.10624068
],
[
3.14961427,
-0.14196995,
12.10100712
],
[
2.9881571,
3.01460096,
15.03809604
],
[
-0.05162003,
0.11328604,
15.11222496
],
[
-0.13508282,
3.01684783,
12.01448412
],
[
2.87555941,
6.09967047,
0.02660016
],
[
3.13485196,
9.09109599,
3.12117
],
[
-0.06123357,
5.98114776,
2.97470604
],
[
0.00112139,
9.12173685,
-0.03765336
],
[
3.08738039,
5.75464816,
6.0954774
],
[
2.99412327,
9.12458169,
8.9729334
],
[
0.03274942,
6.18586716,
9.09332268
],
[
-0.1373582,
8.91377398,
6.27412248
],
[
2.98680304,
6.11626836,
12.2638878
],
[
2.74271794,
9.29244507,
15.08459196
],
[
0.16384518,
6.12949594,
15.11853072
],
[
-0.00827402,
8.8671513,
12.03139008
],
[
2.98606146,
12.05503351,
0.14791356
],
[
2.96583052,
14.95267007,
3.1624836
],
[
-0.09526982,
11.95310869,
2.9909778
],
[
-0.00946454,
15.11131039,
0.03254352
],
[
2.98920918,
12.23076096,
6.14650332
],
[
2.87573108,
15.03315897,
9.13916628
],
[
-0.17955619,
12.10270715,
8.97536148
],
[
0.08189679,
15.16882317,
6.13572192
],
[
2.99877427,
12.00130781,
11.96728152
],
[
2.97208634,
15.1521528,
15.22889964
],
[
-0.11778528,
12.19890606,
15.156021
],
[
-0.09386122,
15.10797632,
12.04193592
],
[
9.15307454,
-0.02464316,
0.08157624
],
[
8.97822595,
3.20920941,
3.06746232
],
[
6.19127781,
-0.06726132,
2.90168244
],
[
6.23160843,
2.98174945,
-0.12607896
],
[
9.0420116,
0.02631019,
5.9724426
],
[
9.034992,
2.96140073,
9.06047112
],
[
6.01805171,
-0.16394947,
9.13041432
],
[
6.23446074,
3.06428591,
6.10912176
],
[
9.05536146,
-0.06737004,
12.07101852
],
[
8.98910077,
3.00588525,
15.2346618
],
[
6.20852182,
-0.07356707,
14.97724908
],
[
5.95710355,
3.02284554,
12.06877164
],
[
9.07678797,
6.03088707,
0.0065232
],
[
8.90310509,
9.12699164,
3.05090064
],
[
5.88227134,
6.01961645,
2.8014426
],
[
5.96131907,
9.04262507,
0.08123196
],
[
9.08553688,
6.21511278,
6.11443092
],
[
9.05506258,
8.93308986,
9.15873588
],
[
6.10251941,
5.93340164,
9.20936316
],
[
6.18067439,
8.99743387,
6.1025442
],
[
9.20069456,
6.13552988,
11.99107308
],
[
9.06678812,
8.989751,
15.095319
],
[
6.00127868,
5.9933425,
15.05911524
],
[
5.89326363,
9.11776858,
11.99455212
],
[
9.08931761,
12.06184662,
0.220158
],
[
9.30382303,
15.07918369,
2.9756664
],
[
5.86173623,
12.20209517,
2.93446152
],
[
6.22290217,
15.37466601,
-0.13749456
],
[
9.01174875,
12.09877511,
6.15683172
],
[
9.01121423,
15.41929549,
9.15661584
],
[
6.02299667,
12.22532497,
8.91618156
],
[
5.85197182,
15.05530157,
6.05041296
],
[
8.82447737,
11.94562514,
12.14471256
],
[
9.32669519,
15.05745785,
15.0750246
],
[
6.06504554,
11.89300476,
14.8440852
],
[
5.97914586,
14.87812453,
12.09912264
],
[
15.11966633,
0.07043232,
0.13492152
],
[
15.04246274,
3.02752049,
3.10638408
],
[
12.03883282,
-0.04562608,
3.07420296
],
[
12.15909683,
3.13471822,
-0.04780056
],
[
15.09941914,
-0.0314925,
6.166689
],
[
15.21080035,
3.05486353,
9.15987744
],
[
12.14801354,
0.14249543,
9.03584604
],
[
11.94366581,
3.07829264,
6.06697464
],
[
15.0557506,
0.19881229,
12.04516128
],
[
15.06814428,
3.02460318,
15.15033132
],
[
12.17002369,
-0.133218,
15.18441504
],
[
12.1425336,
3.12593004,
11.89815372
],
[
15.17216787,
6.00571843,
0.34331964
],
[
15.01419476,
9.14040042,
3.03316116
],
[
12.07179667,
6.01689845,
3.01313856
],
[
12.06750803,
9.00277926,
-0.082899
],
[
15.13805303,
6.05105459,
5.93790588
],
[
15.03401902,
8.93805474,
8.94029928
],
[
12.08769682,
6.03139443,
8.91308304
],
[
12.07641997,
9.0813112,
6.12733236
],
[
15.04466998,
6.15283445,
12.01901412
],
[
15.040547,
9.195014,
14.9791698
],
[
11.92337751,
5.86219017,
15.04590576
],
[
11.9042308,
9.03050281,
12.0102078
],
[
15.00105675,
12.04340049,
-0.14999736
],
[
15.01035865,
15.25965857,
3.0058362
],
[
12.1184146,
12.04542993,
3.00255648
],
[
12.16119671,
14.8898119,
-0.06807684
],
[
15.08483485,
12.04805732,
6.15719412
],
[
15.0160288,
15.18351847,
9.14813568
],
[
11.99561512,
12.16089036,
9.09808824
],
[
11.92393513,
15.03306837,
6.114594
],
[
15.01582241,
12.05414563,
12.0930162
],
[
15.34527538,
15.1321846,
15.22656216
],
[
12.11221943,
12.17899221,
15.03412776
],
[
12.17024965,
15.17226597,
11.990004
]
] |
[
true,
true,
true
] |
Ge27Sb54Te108
|
GeSb2Te4
|
A4B2C
|
[
"Ge",
"Sb",
"Te"
] |
[
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 189
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_spc_rs",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs",
"refitted_gst_gap_22_pbe_cryst_spc_rs"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/3339/MD_9938531946644907471583339.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_rs", "hash": "9938531946644907471583339802271898152272189570484186934442380030553054006747611641171002821790946938814451325060290185719540652456152525803726231890577366", "id": "MD_9938531946644907471583339"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4938042320015915026818768
|
4938042320015915026818768825715238921846859007822520411033620205218039934212439831133885592728659412290552952753800812236603115733811630486673608743130739
| 2025-04-17T17:56:16
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -295,419.893161
|
[
[
-0.42236,
-0.46571,
-1.08195
],
[
-1.16663,
-0.03617,
1.2578
],
[
-0.43129,
-0.46491,
-0.76453
],
[
-0.24526,
0.01165,
0.25595
],
[
0.8336,
-0.04439,
-0.20493
],
[
-0.65921,
-0.03229,
0.06632
],
[
-0.33914,
0.10327,
0.13909
],
[
0.89979,
-1.47421,
0.78878
],
[
-0.87822,
0.29202,
-0.53536
],
[
-0.00195,
-0.76513,
0.36699
],
[
0.12971,
0.50572,
0.44154
],
[
0.04724,
0.03571,
0.24106
],
[
0.3853,
1.26053,
0.43854
],
[
1.1801,
0.35859,
-0.3242
],
[
0.21792,
0.52581,
-0.39451
],
[
0.16657,
-0.40422,
-0.30425
],
[
-0.10392,
0.0851,
0.22966
],
[
-0.12551,
0.27785,
-0.17444
],
[
-1.33194,
-0.92795,
0.37113
],
[
-0.41392,
-0.15537,
0.59828
],
[
1.47437,
1.1688,
0.10341
],
[
-0.03254,
-0.52312,
1.50539
],
[
0.25679,
-0.00001,
0.13088
],
[
-0.32447,
0.44251,
0.1538
],
[
-0.03476,
0.55502,
0.37513
],
[
-0.1004,
-0.457,
-0.88166
],
[
-0.20656,
-0.0067,
-0.24458
],
[
0.88888,
-0.84491,
1.05303
],
[
-0.15998,
-0.31525,
-0.10549
],
[
-1.35046,
0.42813,
-0.26905
],
[
-1.57753,
0.27599,
0.90759
],
[
-1.06203,
-0.41288,
0.03571
],
[
0.96201,
0.73739,
1.0807
],
[
-0.13726,
0.61208,
-0.59133
],
[
-0.09672,
0.96102,
-0.23057
],
[
1.51157,
1.37004,
0.26119
],
[
-0.70141,
0.14964,
-1.45005
],
[
-0.61836,
-0.50913,
-1.4224
],
[
0.79904,
-0.44776,
-0.78381
],
[
0.97912,
0.242,
-1.12262
],
[
-0.18514,
0.14324,
-0.31973
],
[
-0.43338,
-0.00116,
-0.02823
],
[
0.24792,
1.76069,
1.64008
],
[
-0.20919,
0.0922,
0.00181
],
[
0.1023,
1.35635,
-1.01254
],
[
-0.41361,
0.15856,
-0.56685
],
[
-1.89048,
-0.47287,
0.33503
],
[
-0.29514,
0.44275,
0.4496
],
[
-0.42193,
-0.26961,
1.31661
],
[
-0.29858,
0.24202,
-0.00305
],
[
0.38117,
-0.64603,
0.14774
],
[
-0.72929,
0.58446,
-0.34567
],
[
0.36065,
0.93069,
-0.7051
],
[
-0.00961,
0.90307,
-0.40619
],
[
0.45688,
0.66024,
-0.76723
],
[
0.18012,
-1.04812,
-0.79327
],
[
0.04208,
1.22434,
0.07401
],
[
1.35035,
-0.19837,
-0.19294
],
[
0.29906,
-0.00261,
-0.20476
],
[
-0.1364,
-0.15424,
1.71516
],
[
-0.07142,
-0.61049,
1.14961
],
[
-1.60667,
-0.20364,
0.83691
],
[
-0.67714,
-0.25831,
0.05365
],
[
-0.14234,
-0.38403,
-0.53733
],
[
0.09039,
0.32522,
-0.67533
],
[
-0.23876,
-1.73168,
1.88056
],
[
0.03084,
-0.67128,
0.5536
],
[
1.58849,
0.86265,
0.06044
],
[
0.11543,
0.58182,
-0.48415
],
[
0.07287,
-0.36838,
0.93724
],
[
0.22857,
0.19458,
0.57727
],
[
1.57125,
-0.1707,
0.0604
],
[
-0.22905,
0.48906,
-0.54956
],
[
0.385,
-0.21664,
0.27061
],
[
0.33527,
-0.96292,
-1.36022
],
[
0.15497,
-0.3974,
-0.19702
],
[
0.28221,
-0.6954,
-1.12452
],
[
0.5473,
0.62192,
-0.82965
],
[
1.29286,
-0.4843,
0.0862
],
[
-0.58213,
0.75152,
1.31549
],
[
-0.73596,
-0.48179,
-0.29589
],
[
0.0874,
0.29169,
-0.6945
],
[
0.18234,
0.03548,
-0.24546
],
[
-0.31848,
-0.29462,
-0.0226
],
[
0.20174,
0.46998,
0.33435
],
[
-0.37538,
-0.40109,
-0.03621
],
[
0.45253,
0.05371,
-0.31662
],
[
-0.12027,
-0.94147,
1.13678
],
[
-0.66207,
-0.22988,
-0.29388
],
[
-0.73969,
0.62121,
-0.74958
],
[
0.3187,
-0.23998,
0.26227
],
[
-0.09972,
-0.47623,
-1.20859
],
[
0.10372,
-0.14026,
0.16875
],
[
-0.10834,
1.13651,
-1.05615
],
[
0.14052,
0.55658,
0.31306
],
[
1.09829,
-0.53368,
0.47241
],
[
0.07394,
-0.251,
0.37903
],
[
-0.36443,
-1.49802,
-1.98601
],
[
0.50117,
-0.32108,
-0.15358
],
[
0.04073,
-0.32649,
0.34951
],
[
-0.2025,
0.86577,
0.49753
],
[
0.54108,
0.19034,
0.1458
],
[
0.53941,
-0.10519,
0.01285
],
[
-0.19685,
0.00582,
-0.19175
],
[
-0.03995,
0.15098,
-0.04473
],
[
0.12499,
1.15551,
0.778
],
[
-0.29223,
-0.00366,
0.96727
],
[
-0.91439,
-1.14246,
-1.12062
],
[
0.44296,
0.48183,
0.52408
],
[
-0.30426,
-0.21223,
-1.0105
],
[
-0.30269,
0.42888,
-0.08447
],
[
-0.52923,
-0.15247,
0.05924
],
[
-0.29131,
0.19265,
-0.26784
],
[
0.41545,
0.66097,
0.91274
],
[
0.85318,
-0.73281,
1.33182
],
[
0.1997,
-0.62871,
0.65215
],
[
0.47389,
0.36876,
-0.55752
],
[
-0.99978,
-0.40494,
1.15369
],
[
0.05161,
-0.23855,
-0.20092
],
[
-0.38248,
0.04124,
0.37908
],
[
-0.08203,
-0.22589,
-0.3482
],
[
0.12746,
-0.43411,
0.06428
],
[
-0.4488,
0.01673,
0.32378
],
[
-0.02413,
-1.54907,
-0.10919
],
[
1.41938,
-0.13227,
-1.58345
],
[
0.8953,
-0.64712,
0.33059
],
[
-0.38528,
-0.08021,
0.1092
],
[
-1.39602,
-0.7122,
0.71863
],
[
-0.29424,
-0.24785,
0.24644
],
[
0.77099,
-0.84902,
-0.54934
],
[
-0.05746,
0.75739,
0.32348
],
[
0.19469,
1.55874,
0.09214
],
[
1.34729,
2.30808,
3.84118
],
[
0.66473,
-0.31803,
-0.86055
],
[
0.59486,
-0.71435,
-0.73073
],
[
-0.01673,
-0.08134,
0.14566
],
[
0.14516,
-0.62189,
-0.02499
],
[
0.27304,
0.24051,
0.14964
],
[
0.04973,
-0.44276,
-0.11255
],
[
-1.67431,
-0.39192,
-1.45892
],
[
-0.5272,
0.42386,
-0.24464
],
[
-0.19589,
1.13498,
0.24582
],
[
-0.13313,
1.03956,
0.31617
],
[
-1.08571,
0.37878,
-0.30805
],
[
-0.05793,
0.5338,
0.14496
],
[
0.10004,
0.78767,
0.30645
],
[
-0.04953,
1.03785,
-2.69908
],
[
0.23454,
-1.6507,
-1.16053
],
[
0.15663,
-0.07623,
0.43364
],
[
-0.50737,
-0.19757,
0.19081
],
[
0.54592,
0.07275,
0.17778
],
[
0.12901,
-0.10257,
-1.18538
],
[
0.34202,
0.38619,
-0.00807
],
[
-1.15295,
-1.40724,
-0.4208
],
[
1.23675,
0.19121,
0.28424
],
[
1.71381,
0.37415,
0.73453
],
[
0.28486,
0.48612,
-0.38271
],
[
0.60023,
0.48772,
0.14432
],
[
-0.80359,
-0.18151,
0.21492
],
[
-1.46677,
0.27407,
0.2381
],
[
-1.07334,
0.65669,
-0.77915
],
[
-0.06192,
-0.24205,
0.29455
],
[
0.57346,
-0.218,
0.67736
],
[
-0.08242,
-0.25571,
-0.23681
],
[
-0.27947,
-0.81825,
0.04761
],
[
0.37166,
-0.14832,
-1.58078
],
[
-0.97179,
-0.98307,
0.77667
],
[
-0.45509,
-0.39806,
-0.50337
],
[
0.3626,
0.6484,
0.81197
],
[
0.39483,
0.20443,
-0.06094
],
[
0.38085,
0.12158,
0.29365
],
[
-0.61184,
-0.43536,
-0.99426
],
[
0.12211,
-0.18666,
0.4479
],
[
0.51332,
-0.57249,
-0.32796
],
[
0.39558,
-0.3228,
0.4577
],
[
1.39986,
0.74104,
0.94649
],
[
0.01183,
0.19369,
-0.02515
],
[
-0.1928,
0.16188,
-0.46067
],
[
0.04786,
0.78759,
0.24314
],
[
-2.05634,
-2.35585,
-4.0947
],
[
-0.11176,
-0.21019,
-0.14413
],
[
-0.19996,
0.10498,
0.11655
],
[
-0.38695,
-0.54146,
0.06331
],
[
0.39466,
-0.40713,
1.23742
],
[
0.94166,
0.59184,
1.33615
],
[
0.07873,
0.38479,
0.56081
],
[
-0.2507,
0.1249,
0.42417
],
[
-0.02076,
-0.49691,
-0.16468
],
[
0.20979,
0.60787,
0.11674
],
[
0.46974,
-0.60397,
0.36297
]
] |
[
[
0.18688371453980554,
0.0535134940674607,
0.08751408010741828
],
[
0.0535134940674607,
0.15932291115214514,
0.02282126999198687
],
[
0.08751408010741828,
0.02282126999198687,
0.29599074025171745
]
] | true
| null | null | null | null | null | 5.152197
| 1.038432
| null |
CO_9962892237570009850860717
|
9962892237570009850860717908633544668970592494339462137014650368008358646357530257147845574127010234765432459393318007833311277773745093858013851948719946
|
10447572029907107799287807427434688247697790310726156204144954548594794389000609590021631975541104743476400976340139333815365802954797834048425209510370102
|
[
[
18.443236,
0,
0
],
[
0,
18.443236,
0
],
[
0,
0,
18.443236
]
] |
[
[
7.92365682,
14.81679784,
15.43949681
],
[
3.89290604,
1.05493466,
1.17348778
],
[
17.81740167,
3.10222607,
3.22385921
],
[
17.63990397,
0.99788973,
5.13496577
],
[
14.08570796,
9.38574436,
6.27593812
],
[
13.07380137,
16.60490645,
6.30952325
],
[
15.86409699,
10.70640916,
0.60121261
],
[
10.85839987,
16.81150758,
10.90729288
],
[
2.15317403,
13.41540699,
10.05739168
],
[
18.64229385,
15.14440504,
10.856408
],
[
0.62332605,
16.62069386,
13.06430311
],
[
15.07330636,
18.05050573,
11.5692944
],
[
9.23819847,
17.57090782,
5.03878429
],
[
11.36689833,
9.18004695,
10.52649539
],
[
12.58940822,
3.32769463,
5.48997962
],
[
7.19253006,
7.08683188,
18.22660175
],
[
3.77193685,
7.42439842,
16.99370831
],
[
12.64060665,
16.23200266,
3.40810714
],
[
4.81768678,
9.70154789,
7.6450533
],
[
9.7940776,
5.77621864,
13.77899695
],
[
17.11670625,
4.05629467,
17.67920651
],
[
17.43909402,
13.46079579,
6.1407492
],
[
9.02997433,
1.04482776,
10.96660633
],
[
12.67190482,
1.24927103,
8.17752797
],
[
15.42830177,
8.48790919,
3.01375387
],
[
9.11169631,
17.51860281,
2.50527385
],
[
2.18253566,
15.17430152,
5.63798659
],
[
10.08579427,
3.71629361,
6.13752163
],
[
15.5050994,
2.06009102,
3.37028006
],
[
17.65170764,
12.8162047,
2.0486931
],
[
8.9760832,
8.27247375,
13.3010036
],
[
13.011703,
10.30089773,
15.72129101
],
[
5.22054238,
5.27620407,
17.16539639
],
[
1.3242059,
10.8669022,
13.364393
],
[
10.81310328,
4.950017,
11.61580824
],
[
18.10629652,
4.09626116,
5.51179797
],
[
8.8882934,
17.02930376,
9.60713696
],
[
4.41794808,
3.481419,
15.85389788
],
[
1.64161399,
17.46640845,
10.34879481
],
[
6.71582774,
10.57959347,
6.34570888
],
[
7.76591183,
4.75514576,
9.48513496
],
[
7.62797486,
9.2966082,
16.01970257
],
[
17.06449345,
9.7391352,
7.5303917
],
[
2.03650212,
12.8444044,
15.28510848
],
[
2.29883871,
6.65151618,
1.64744206
],
[
2.00922457,
3.79039853,
10.85520919
],
[
16.17910746,
2.86403168,
6.02710198
],
[
4.72655875,
3.07729081,
2.95053045
],
[
4.7948725,
11.35369297,
4.25874607
],
[
9.86836696,
1.56007645,
8.46740031
],
[
2.01888883,
6.39041528,
7.97723442
],
[
2.30671397,
6.99889453,
10.67359864
],
[
11.28069464,
8.84227752,
17.62789742
],
[
9.44714189,
7.28271749,
5.7712943
],
[
11.37669168,
11.86490258,
12.28610921
],
[
11.9227959,
11.95330101,
5.56629773
],
[
9.70092082,
3.27843274,
0.5180705
],
[
12.86369603,
3.84561758,
11.05389817
],
[
17.20949417,
12.12439891,
13.76590225
],
[
4.17462647,
16.16450042,
9.96255656
],
[
1.36079728,
5.139927,
3.35519349
],
[
2.50617757,
5.40641331,
13.32780162
],
[
13.80289938,
9.1679113,
0.2432294
],
[
7.41781419,
11.98249666,
15.53929316
],
[
17.32269875,
8.99970898,
16.55520193
],
[
2.25249086,
3.20821935,
1.74961758
],
[
1.41627454,
10.12369512,
15.7005977
],
[
14.79099575,
11.87299916,
15.77809618
],
[
2.41261503,
14.30560666,
1.59749777
],
[
18.66610406,
1.042965,
12.69470066
],
[
8.36068774,
9.65999528,
1.40212857
],
[
14.00300849,
8.02151663,
16.18379204
],
[
18.41319197,
7.68276972,
14.16800168
],
[
3.37898527,
12.09690005,
11.80590267
],
[
15.16530122,
18.13019896,
6.48668898
],
[
9.66287242,
12.64719088,
2.91552519
],
[
4.35262214,
15.8832964,
7.58953916
],
[
15.00910546,
15.70830698,
4.55870686
],
[
13.94839807,
4.54113045,
0.43570301
],
[
14.5044063,
15.9910049,
17.81170271
],
[
8.49884602,
15.23090381,
5.25101061
],
[
6.42381599,
17.28389419,
15.07719788
],
[
14.62600256,
8.8956338,
13.55860028
],
[
15.13079393,
2.0141858,
14.55870319
],
[
7.65713362,
17.77990657,
17.27590826
],
[
16.61440472,
6.17697171,
15.19610143
],
[
15.32359952,
5.05095683,
3.86188452
],
[
5.96118585,
3.80094806,
13.34329394
],
[
5.46137416,
16.61680234,
-0.25575235
],
[
4.61683994,
13.0439971,
6.79439593
],
[
4.89286141,
1.49882646,
5.92481579
],
[
18.6464989,
17.64680174,
3.65572602
],
[
-0.0606598,
3.73385157,
13.2005064
],
[
17.43439099,
14.63439423,
4.069832
],
[
2.63018989,
7.55320598,
14.60560434
],
[
6.25978184,
18.31129309,
1.71544227
],
[
10.42590598,
5.06667046,
8.71269535
],
[
16.75809597,
8.12299132,
5.75652126
],
[
15.15250162,
11.58530313,
3.16749668
],
[
6.06529792,
17.40419941,
6.12518311
],
[
2.41471756,
3.33713757,
8.01513527
],
[
7.15746947,
8.63908839,
4.19552265
],
[
2.70628668,
1.16426616,
11.52300187
],
[
8.76212322,
18.48049134,
14.14909736
],
[
5.51336564,
7.32851204,
14.85619259
],
[
5.41840142,
11.48170747,
1.71164296
],
[
2.26538268,
17.59099251,
7.34428101
],
[
9.3358554,
7.64223149,
10.83650774
],
[
18.11210614,
11.6334953,
10.07909937
],
[
14.21160149,
11.81840719,
13.10539464
],
[
7.33019038,
14.80879347,
9.68561293
],
[
17.50779507,
6.65358182,
2.68848895
],
[
12.84750287,
15.02830487,
10.94279611
],
[
15.34630314,
0.90945441,
8.67715523
],
[
10.67059239,
13.64410312,
14.17650401
],
[
13.98819857,
13.59720197,
5.79403481
],
[
2.65691413,
9.45488805,
5.36701856
],
[
11.40489139,
5.8863432,
3.72075687
],
[
11.79929999,
9.41811224,
7.76823567
],
[
13.64910123,
7.13019192,
11.10419287
],
[
4.46018309,
14.30239754,
4.06553473
],
[
14.33469165,
5.41591158,
13.53419987
],
[
4.90208303,
6.85396758,
6.88563461
],
[
1.06596371,
10.0902022,
2.51752016
],
[
4.42222691,
5.21484342,
11.73259081
],
[
17.50890166,
7.86624303,
11.01420832
],
[
13.07610678,
2.85143495,
2.34695711
],
[
9.92871323,
7.35235914,
0.75792478
],
[
7.30645393,
2.34500213,
8.22682674
],
[
12.13830511,
0.79145459,
15.89550582
],
[
1.76765507,
2.01047871,
5.13245749
],
[
12.11639455,
0.51344125,
11.41870537
],
[
11.97139383,
4.40018724,
17.05399925
],
[
2.8170752,
17.82970331,
4.31883413
],
[
16.80879643,
14.89219378,
13.36950178
],
[
16.55110753,
6.82685602,
18.02040637
],
[
9.85624975,
0.73405924,
0.22166925
],
[
7.10813381,
1.36739996,
4.27510522
],
[
11.78080143,
0.58721419,
5.45790683
],
[
14.26849887,
14.91460232,
15.51920848
],
[
16.85479386,
2.48019105,
11.28349801
],
[
16.03829336,
17.80320038,
14.288602
],
[
9.16199102,
10.28999778,
8.0686391
],
[
8.47346813,
4.29817771,
16.71669091
],
[
11.60819118,
9.61314946,
2.67688816
],
[
18.21850517,
5.12618679,
9.43740386
],
[
2.13998712,
4.68707178,
18.29439909
],
[
5.54691389,
9.65341104,
18.23549139
],
[
15.23940614,
18.26789616,
1.82704229
],
[
13.80439328,
3.94836485,
7.89069876
],
[
9.4337521,
11.06900318,
17.26840187
],
[
9.21796624,
3.59196776,
3.60895398
],
[
5.02187184,
0.75410703,
13.5185969
],
[
15.43149245,
2.33583584,
17.28269537
],
[
8.7443255,
15.32649511,
17.94650432
],
[
16.57489931,
14.58260562,
17.00809403
],
[
6.36389391,
3.7970381,
0.99643271
],
[
13.40989246,
6.72361079,
1.94701554
],
[
6.30668299,
13.7843086,
18.10530059
],
[
7.94519852,
5.13909705,
5.72450381
],
[
9.15371001,
15.13870608,
12.63330312
],
[
2.95812907,
9.6424742,
9.68295711
],
[
11.38749942,
16.49500321,
0.46346008
],
[
0.68785893,
18.05539319,
15.40559814
],
[
7.24848684,
8.21756823,
8.2019837
],
[
4.77454805,
1.26581462,
17.27410083
],
[
11.69430265,
7.30542111,
15.26410164
],
[
4.62982398,
14.86880776,
12.59289399
],
[
7.7359969,
14.61259433,
2.57548725
],
[
15.7984944,
15.26399098,
7.64413114
],
[
0.60421885,
0.96150122,
1.20535769
],
[
4.88611118,
14.85309412,
15.85769719
],
[
1.69712813,
12.91930239,
7.23369536
],
[
17.9932026,
12.12679653,
17.5932057
],
[
18.0167915,
15.79890015,
1.34637467
],
[
11.25240272,
9.42288903,
13.31590573
],
[
13.33779785,
11.90649208,
-0.21508502
],
[
15.01760779,
8.33401882,
8.78252144
],
[
12.05800326,
16.44520647,
14.34610801
],
[
10.97710053,
3.3153561,
15.09949576
],
[
2.74514658,
12.36060144,
17.94239148
],
[
9.38863995,
12.72210731,
5.68579145
],
[
8.47378167,
3.64877292,
11.95490558
],
[
5.53444626,
12.36030635,
9.04725565
],
[
1.41013294,
12.58059236,
3.38307967
],
[
7.50733766,
10.53440754,
12.88630744
],
[
12.25479259,
13.65350917,
2.46300195
],
[
17.31860436,
17.37559395,
9.91904897
],
[
10.7998057,
15.07489248,
8.39818284
],
[
4.23537849,
6.15487672,
3.27780567
]
] |
[
true,
true,
true
] |
Ge95Te95
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 190
| 2
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_iter_6_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_6_domain_iter",
"refitted_gst_gap_22_pbe_iter_6_domain_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/0149/MD_4842824612767783302890149.json
| null |
{"config-type": "iter_6", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "4842824612767783302890149219802177132191332566011090008938574153715073093119948219311693548651234740423213802738308800320183599347586825441328373821537820", "id": "MD_4842824612767783302890149"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4915443631065331859116974
|
4915443631065331859116974754650148859348702283375654955010348138913506004514837969857038826485997229695974999755963194777962554898915905242816591935976264
| 2025-04-16T16:29:25
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -257,280.501285
|
[
[
0.62505,
0.16774,
-1.4025
],
[
0.02924,
-0.32644,
-0.29889
],
[
0.34769,
-0.53864,
-0.0425
],
[
0.20238,
0.27585,
-0.05079
],
[
0.01898,
-0.06109,
-0.22074
],
[
-0.3266,
0.1449,
0.46115
],
[
-0.04512,
0.66414,
-0.03997
],
[
-0.26291,
0.00833,
-0.10699
],
[
-0.32048,
-0.23886,
1.01615
],
[
0.17514,
0.48793,
0.10809
],
[
-0.17326,
0.03058,
0.20032
],
[
-0.12377,
-0.31987,
-0.36224
],
[
-0.0355,
-0.29113,
-0.14977
],
[
0.20268,
0.02866,
-0.23448
],
[
0.18102,
0.48027,
-0.0502
],
[
-0.03519,
0.05868,
0.08785
],
[
0.34369,
-0.53422,
0.81417
],
[
0.10726,
0.64103,
0.47255
],
[
-0.79089,
0.15096,
0.17016
],
[
-0.7963,
0.18806,
0.28887
],
[
-0.69691,
0.14182,
-0.52338
],
[
0.31012,
-0.00401,
0.43851
],
[
-0.14964,
0.10999,
-0.28492
],
[
-0.27393,
-0.06362,
-0.74372
],
[
0.67724,
0.4231,
-0.76645
],
[
0.21076,
0.29161,
-0.05503
],
[
0.01414,
-0.13517,
-0.13367
],
[
0.33987,
-0.74777,
0.7841
],
[
0.15424,
-0.2048,
0.94618
],
[
0.01787,
0.22864,
0.21815
],
[
-0.38834,
-0.6834,
0.72073
],
[
-0.41202,
-0.30317,
-0.27671
],
[
0.10518,
0.35979,
-0.13365
],
[
-0.44744,
0.8628,
-0.16526
],
[
-0.40069,
-0.50673,
-0.48926
],
[
-0.40003,
0.02456,
0.33383
],
[
-0.08139,
-0.27806,
0.04002
],
[
-0.269,
0.02286,
-0.21517
],
[
-0.41082,
0.04544,
0.21238
],
[
0.23648,
-0.36383,
-0.85786
],
[
-0.22316,
-0.56768,
0.64598
],
[
-1.91758,
1.27665,
-0.19773
],
[
0.11422,
-0.5934,
-0.15845
],
[
-0.63165,
-0.23647,
-0.35122
],
[
-0.07087,
0.65225,
0.70662
],
[
-0.2318,
0.16107,
-0.10479
],
[
-0.14349,
0.0359,
0.58832
],
[
0.34066,
-0.26256,
-0.12963
],
[
0.13982,
-0.15861,
-0.12523
],
[
-0.15706,
0.76104,
-0.72723
],
[
-0.14227,
0.06937,
-0.39854
],
[
0.76256,
-0.23567,
0.38654
],
[
0.25321,
0.30528,
0.37455
],
[
0.33089,
-0.14145,
0.75975
],
[
0.13322,
0.77346,
0.57479
],
[
-0.29943,
-0.11972,
0.38272
],
[
-0.23398,
-0.10588,
0.02447
],
[
-0.43371,
0.14811,
-0.02221
],
[
0.72911,
-0.17746,
0.94135
],
[
-0.03806,
-0.31718,
0.08436
],
[
-0.14386,
-0.09835,
0.29659
],
[
0.11753,
0.0898,
0.07161
],
[
-0.41204,
0.09328,
-0.17846
],
[
0.43492,
0.09757,
0.2668
],
[
0.18853,
0.52064,
-1.06618
],
[
0.33858,
0.51479,
-0.00101
],
[
0.17963,
-0.01585,
0.19733
],
[
-0.10164,
0.55453,
0.0646
],
[
-0.09098,
0.40383,
0.21185
],
[
0.43642,
0.0672,
0.35305
],
[
-0.02907,
-0.0665,
-0.41283
],
[
-0.47122,
-0.31503,
-0.09279
],
[
-0.12806,
0.98552,
0.48954
],
[
0.29357,
-0.05617,
0.39866
],
[
-0.15967,
0.00663,
-0.39026
],
[
-0.03614,
0.24874,
0.53363
],
[
0.07001,
-0.1651,
-0.25246
],
[
-0.45974,
-0.17115,
0.33568
],
[
-0.00305,
0.65864,
-0.31476
],
[
0.21858,
-0.13202,
-0.65104
],
[
-0.23456,
0.07679,
0.14017
],
[
0.33428,
-0.65879,
-0.36806
],
[
0.5254,
-0.13031,
-0.60926
],
[
-0.27477,
-0.05814,
0.69071
],
[
0.15574,
-0.02517,
-0.04167
],
[
0.68518,
0.64563,
-0.3829
],
[
0.36583,
0.11333,
-0.02343
],
[
0.32075,
0.19959,
0.65392
],
[
-0.29126,
-0.12342,
-0.48756
],
[
0.88572,
0.25109,
-0.62128
],
[
0.14138,
-0.36498,
0.08235
],
[
0.71872,
0.02557,
-0.6929
],
[
0.84666,
0.56748,
1.04714
],
[
0.06186,
0.27583,
0.39189
],
[
0.37961,
0.09861,
-0.36471
],
[
0.59977,
0.41662,
-0.1993
],
[
-0.08489,
-0.11424,
-0.09638
],
[
-0.54381,
-0.18077,
0.1781
],
[
0.17225,
-0.14818,
0.22687
],
[
0.40046,
-0.3141,
0.09516
],
[
0.13255,
-0.45807,
0.74678
],
[
0.17353,
0.02721,
-0.1828
],
[
0.24784,
0.19626,
0.03265
],
[
0.34144,
-0.55269,
0.09723
],
[
0.74278,
-0.41409,
-0.70025
],
[
0.45162,
0.12154,
0.02893
],
[
-0.70102,
-0.14999,
-0.00993
],
[
0.08857,
-0.58793,
-0.56488
],
[
0.11228,
0.24963,
0.18586
],
[
-0.24465,
0.02196,
-0.29817
],
[
0.68138,
-0.39655,
0.33498
],
[
0.35664,
0.3488,
0.9023
],
[
-0.35069,
-0.25734,
-0.37204
],
[
-0.43345,
0.2722,
0.58253
],
[
-0.59258,
0.70182,
-0.15244
],
[
0.20742,
-0.57093,
-0.3998
],
[
-1.01654,
-0.07873,
1.03695
],
[
-0.37733,
-0.3961,
0.40508
],
[
-0.01161,
0.05207,
0.5582
],
[
-0.49487,
-0.03305,
-0.5011
],
[
0.40499,
-0.57647,
-0.19801
],
[
0.57574,
0.63411,
0.0842
],
[
0.24234,
0.1093,
0.16132
],
[
0.22586,
-0.32776,
0.21345
],
[
0.07873,
-0.00392,
-0.62491
],
[
0.24371,
0.38566,
-0.17222
],
[
-0.13569,
0.32131,
-0.2799
],
[
0.19443,
0.16421,
0.4706
],
[
-0.0095,
-0.56408,
-0.27983
],
[
-0.20541,
-0.10521,
0.19346
],
[
-0.39917,
0.44899,
0.67967
],
[
0.07391,
0.27404,
0.00236
],
[
0.54679,
0.46701,
-1.24915
],
[
-1.14223,
-0.18962,
-0.41349
],
[
-0.00465,
-0.31303,
-0.30105
],
[
0.32601,
0.43739,
-0.14959
],
[
0.19662,
-0.55001,
0.54422
],
[
0.43256,
0.05366,
-0.42296
],
[
-0.06509,
0.07989,
-0.00947
],
[
0.59168,
0.692,
-0.09824
],
[
0.49384,
-0.42594,
-0.41037
],
[
0.4839,
0.4514,
-0.56503
],
[
0.15461,
-0.60755,
-0.37924
],
[
-0.51125,
-0.01662,
-0.03917
],
[
0.38432,
0.15426,
-0.15408
],
[
0.28428,
-0.06991,
-0.25702
],
[
0.85595,
-0.19449,
-0.14068
],
[
-0.40863,
-0.30361,
0.14769
],
[
-0.34436,
0.25807,
-0.18631
],
[
-0.95384,
0.06293,
0.51449
],
[
-0.99005,
0.50373,
-0.59807
],
[
0.16464,
-0.02288,
-0.16788
],
[
-0.27038,
0.20469,
-0.2958
],
[
-0.06001,
-0.02245,
0.08625
],
[
-0.75383,
0.0318,
-0.89554
],
[
0.1037,
-0.34447,
0.39347
],
[
0.50887,
0.00895,
0.05125
],
[
0.07034,
-0.48,
0.11542
],
[
0.26394,
-0.37855,
-0.07538
],
[
-0.12562,
-0.22046,
0.61716
],
[
-0.05028,
-0.25539,
-0.305
],
[
-0.15931,
-0.19336,
-0.24653
],
[
0.0281,
0.03677,
0.07603
],
[
0.38251,
-0.2781,
-0.18204
],
[
-0.00987,
-0.08122,
0.46785
],
[
0.41154,
0.16848,
0.69839
],
[
-0.7269,
0.1316,
-0.23338
],
[
-0.26968,
-0.37846,
-0.34765
],
[
-0.62252,
-0.04836,
-0.31464
],
[
-0.64658,
-0.37792,
-0.29972
],
[
0.28879,
-0.477,
-0.22066
],
[
0.0651,
-0.04459,
0.15608
],
[
-0.54843,
0.22868,
0.23202
],
[
0.21614,
0.22571,
-0.42155
],
[
0.1835,
0.6212,
0.19345
],
[
0.19076,
-0.55534,
0.52126
],
[
0.17141,
0.16293,
0.30331
],
[
-0.07918,
-0.33365,
0.60315
],
[
-0.39816,
-0.35063,
-0.4179
],
[
0.00517,
-1.08899,
0.50095
],
[
-0.29611,
-0.17264,
-0.48064
],
[
-0.13115,
0.08143,
-0.203
],
[
0.29651,
-0.05996,
-0.25166
],
[
0.66991,
-0.47689,
-0.43823
],
[
0.15373,
-0.00922,
0.59908
],
[
-0.50208,
-0.7086,
1.05047
],
[
-0.22001,
-0.2746,
0.26665
],
[
-0.18455,
0.61106,
-0.56219
],
[
0.13985,
0.01546,
-0.00295
],
[
0.17907,
0.12202,
0.23434
],
[
0.02542,
0.12649,
-0.62263
],
[
-0.54412,
0.23332,
-0.43618
]
] |
[
[
0.5442227752142975,
-0.006727707007273601,
0.006090927169955715
],
[
-0.006727707007273601,
0.4470247104181335,
-0.03141399337244201
],
[
0.006090927169955715,
-0.03141399337244201,
0.534557409701607
]
] | true
| null | null | null | null | null | 2.312152
| 0.637094
| null |
CO_5946304951228924921294694
|
594630495122892492129469448512705948800236968980843448409801661244870803419550513709030706038512747979846075331506012435325724507532757607632722496768499
|
5405605655196885766491607249731253480671766705382472545037926783089191515432231743471289247500080617291735192565216942338815093616929355441998746990309663
|
[
[
18.314219,
0,
0
],
[
0,
18.314219,
0
],
[
0,
0,
18.314219
]
] |
[
[
8.3809529,
13.23949543,
5.04908366
],
[
4.2551989,
4.34977353,
17.36550583
],
[
0.43723366,
14.60370329,
18.00919568
],
[
1.53506121,
9.4892928,
14.01349095
],
[
5.87763725,
15.63600256,
16.6513978
],
[
4.08844794,
0.30207473,
2.92353541
],
[
7.80191224,
6.67000193,
1.95216755
],
[
8.08556286,
1.14282558,
11.60280862
],
[
1.16923468,
7.694829,
2.47395796
],
[
14.82880335,
11.5173911,
17.95809901
],
[
11.26630316,
12.5952012,
7.1246341
],
[
12.62239782,
12.24030827,
3.9794417
],
[
3.31080788,
15.52410268,
1.55242309
],
[
6.57147143,
4.90745981,
4.0792542
],
[
13.0423978,
13.04129895,
16.24509685
],
[
2.32643693,
8.71526065,
5.57272381
],
[
15.52609893,
9.68362498,
3.25700071
],
[
2.10868086,
10.45740073,
2.54413805
],
[
10.94340516,
0.31744036,
1.86530321
],
[
17.06830268,
18.0154042,
16.97180506
],
[
6.47885643,
6.1502444,
11.1190019
],
[
2.95501755,
4.12020479,
8.34199855
],
[
8.45884327,
4.8943102,
16.75359114
],
[
17.37460799,
8.48691897,
8.49424466
],
[
16.11929648,
13.58990138,
3.28465518
],
[
8.82434014,
7.91575342,
13.71059208
],
[
9.92002492,
16.48100231,
17.552494
],
[
15.04260355,
14.77129671,
11.82609558
],
[
14.37490375,
17.95850192,
13.37009412
],
[
9.50810151,
15.71209814,
5.59107466
],
[
15.74969723,
5.71293747,
3.73899432
],
[
6.00030589,
12.07500413,
9.56410639
],
[
8.41283795,
8.51257719,
16.92089153
],
[
14.99350313,
5.30907232,
15.25440749
],
[
12.03639775,
7.79374409,
4.26265279
],
[
5.4402937,
18.10739652,
6.45380258
],
[
12.1689927,
8.34698002,
9.83596266
],
[
0.27938341,
17.18789453,
10.18979337
],
[
12.60320452,
11.89279596,
10.95179308
],
[
15.70750127,
3.58365312,
12.93939864
],
[
8.29868543,
11.36770899,
1.34164474
],
[
2.55569432,
12.74259404,
16.40389944
],
[
3.38869826,
8.66806491,
9.90458603
],
[
17.89440216,
8.31712785,
0.33496707
],
[
8.45353215,
12.64060215,
10.86379325
],
[
0.53030653,
3.0112422,
6.91587032
],
[
10.53719579,
0.31331966,
9.68124413
],
[
4.2657662,
17.99850018,
14.75510694
],
[
0.1921711,
12.82590542,
5.99768695
],
[
12.04440107,
15.76229741,
9.80360143
],
[
13.83139267,
7.77149232,
16.92490235
],
[
11.42990408,
2.59162682,
18.00529475
],
[
11.70529499,
4.26082136,
13.7526049
],
[
1.45325159,
3.21546406,
14.86339891
],
[
6.33600552,
8.99942407,
9.89083206
],
[
17.72420812,
0.31471154,
7.74118229
],
[
8.84047497,
6.53412874,
7.4050248
],
[
9.15060795,
12.55240087,
15.55049347
],
[
14.00400419,
3.41677395,
8.03248825
],
[
6.76281839,
1.19524087,
3.66956512
],
[
16.07030595,
10.07800337,
11.93570618
],
[
13.48629784,
16.18579541,
3.84900784
],
[
6.95700406,
3.36333306,
10.00650466
],
[
0.68762567,
13.76989353,
12.75770327
],
[
4.4012548,
12.36700604,
12.63569394
],
[
7.76270149,
16.82580411,
9.5020395
],
[
12.82610688,
4.93894195,
3.30921455
],
[
1.08612476,
4.70770662,
1.47121784
],
[
3.44514268,
16.65960257,
10.06069644
],
[
4.32479293,
9.81438851,
0.66993413
],
[
4.4362899,
11.47270441,
4.64399145
],
[
8.65361499,
16.27119461,
13.33040721
],
[
0.12664282,
14.64950715,
8.50085609
],
[
11.57949462,
0.88701257,
5.88963306
],
[
6.30628154,
1.70311248,
13.99189849
],
[
0.55636766,
1.61987436,
18.24449677
],
[
17.29199255,
7.11774796,
14.61190806
],
[
3.59704081,
4.32730198,
5.31183776
],
[
6.16689202,
3.29646785,
1.771919
],
[
1.12822915,
18.13979438,
2.32165691
],
[
18.11519838,
1.63031346,
4.00526475
],
[
4.84140042,
8.15927759,
14.34699288
],
[
3.2585391,
3.14576014,
2.58058334
],
[
6.48572426,
2.73614432,
16.67910721
],
[
7.46110294,
16.28040667,
3.01640681
],
[
9.28728697,
7.08884812,
10.80509618
],
[
4.16003822,
2.69975397,
11.77609776
],
[
12.1063947,
10.17230329,
6.16037216
],
[
4.79299594,
16.12440615,
4.18787583
],
[
1.08092352,
16.60509945,
6.55692994
],
[
13.77919715,
13.96609375,
1.49720572
],
[
15.70720824,
3.27575447,
5.83348166
],
[
4.47940157,
13.42069631,
18.15199165
],
[
14.07559447,
12.16569614,
13.70689261
],
[
14.11729595,
7.96774749,
13.18799585
],
[
15.49329816,
6.09275606,
8.82664773
],
[
16.88730326,
1.26745384,
14.21859189
],
[
13.37800587,
5.94527166,
11.24879477
],
[
0.28216717,
5.94153556,
16.90349302
],
[
15.00469311,
4.63441312,
18.01199776
],
[
11.24339207,
14.3729075,
11.97779225
],
[
1.28280116,
13.3759913,
2.50842532
],
[
5.79795208,
16.81869819,
12.09820824
],
[
9.30611399,
4.08167167,
11.97859808
],
[
17.95170735,
11.57859722,
14.55980411
],
[
13.32769671,
0.80632012,
3.61334047
],
[
7.21164496,
10.34639825,
12.57340728
],
[
4.8675165,
17.66410085,
0.46089564
],
[
6.98198465,
13.76899613,
13.92129717
],
[
3.13808648,
7.14142824,
16.54969894
],
[
14.51969597,
7.83233215,
5.53254242
],
[
2.04399504,
10.6946065,
11.45089217
],
[
4.49119593,
1.56396105,
9.06552009
],
[
9.16948991,
4.06670896,
1.09280945
],
[
12.95159591,
9.88154675,
2.25867432
],
[
3.59911032,
7.17298364,
1.62093658
],
[
6.73622615,
12.23510703,
6.63615725
],
[
16.8871018,
3.3655674,
1.69624465
],
[
8.37904822,
18.24900207,
6.8354709
],
[
13.67920151,
0.58048749,
8.21445833
],
[
6.21679827,
6.9374811,
17.8583964
],
[
3.08534153,
1.28673871,
17.01270071
],
[
6.39682704,
13.14940779,
2.92302261
],
[
14.62439836,
15.7096074,
16.21189317
],
[
9.99595567,
2.52712414,
15.61649791
],
[
9.09227716,
3.35062299,
8.05618685
],
[
12.10500282,
5.40102801,
0.49016176
],
[
11.18460343,
10.96880699,
17.22730673
],
[
17.18419506,
15.82059157,
13.74570044
],
[
6.55264442,
9.3914033,
2.79077563
],
[
16.60279186,
13.35069937,
16.53620136
],
[
11.03259541,
14.79770581,
15.31619966
],
[
15.39180076,
17.3677951,
10.79670827
],
[
17.19540336,
12.90720224,
10.71879958
],
[
12.384606,
16.19009925,
6.5465641
],
[
0.56098284,
11.13590592,
8.49103967
],
[
10.19580043,
11.14550257,
13.03750791
],
[
10.68949683,
13.19429594,
1.09572141
],
[
3.32223596,
14.67280284,
14.19240256
],
[
13.07750616,
1.9099899,
12.26640603
],
[
1.01101815,
16.69009574,
16.18030114
],
[
16.93609233,
11.22189118,
1.41471848
],
[
18.21940629,
10.08540232,
5.22348997
],
[
14.82640419,
9.95339343,
9.31519784
],
[
10.83320851,
6.55454909,
15.5182055
],
[
1.53703914,
6.97846832,
7.72810593
],
[
9.52551833,
2.15122479,
3.77963357
],
[
3.46374993,
10.5855087,
7.35821365
],
[
8.02331283,
14.38310852,
17.96480202
],
[
11.583597,
3.59621667,
9.81076229
],
[
0.42901058,
4.87465904,
12.92020533
],
[
6.83468339,
10.89979901,
17.0329013
],
[
9.50707591,
14.62210908,
8.60239012
],
[
4.89249709,
6.99410867,
4.53278752
],
[
11.98630837,
3.81792861,
6.17996837
],
[
2.68801455,
13.94849379,
9.89209574
],
[
7.97545778,
0.17827061,
0.76654164
],
[
7.92029535,
17.8209072,
15.66019564
],
[
12.38270132,
9.86933116,
14.85100019
],
[
-0.17493742,
8.15742786,
11.14810319
],
[
9.82129297,
8.48290816,
1.29668333
],
[
17.96309879,
4.70034431,
9.34860297
],
[
7.27041529,
5.47093338,
13.88159195
],
[
10.34689274,
0.36176077,
12.75440671
],
[
16.42040056,
2.37377918,
10.00099208
],
[
11.67679806,
6.73994393,
7.25351126
],
[
9.95689144,
11.22339294,
3.97799488
],
[
16.17900084,
9.44909309,
16.3843948
],
[
15.97820374,
16.01360512,
7.39081296
],
[
12.77940562,
17.95049861,
16.19539206
],
[
8.89602199,
9.57099254,
6.58165414
],
[
5.56715629,
5.69958641,
8.09144172
],
[
17.32790674,
16.3384078,
1.25408446
],
[
1.60104734,
10.17409808,
17.71569201
],
[
15.26960829,
7.28896759,
1.32926433
],
[
2.71532105,
1.32576631,
5.41862798
],
[
9.08817478,
5.71449418,
4.50126875
],
[
15.09930437,
12.08820868,
5.31740529
],
[
2.20585611,
0.98096451,
13.22440451
],
[
3.94737351,
10.88619154,
14.91779214
],
[
6.21183511,
8.77428738,
7.03643283
],
[
0.91016174,
5.64814177,
4.52333738
],
[
13.4619033,
13.40179604,
8.6263268
],
[
10.14930063,
11.02120397,
9.31241408
],
[
16.43959386,
16.30229216,
4.50333825
],
[
4.15133896,
4.64195858,
14.23639331
],
[
2.91655769,
13.86280156,
5.50353269
],
[
3.54894767,
6.25749246,
11.81360528
],
[
6.28031198,
3.03840219,
6.05740962
],
[
14.06489896,
2.1013918,
16.73020388
],
[
5.30967669,
15.61140656,
8.21291994
],
[
10.68590725,
15.69299641,
2.90873752
]
] |
[
true,
true,
true
] |
Ge16Sb64Te112
|
GeSb4Te7
|
A7B4C
|
[
"Ge",
"Sb",
"Te"
] |
[
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 192
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_iter_3_standard_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_3_standard_iter",
"refitted_gst_gap_22_pbe_iter_3_standard_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5806/MD_6235621281652257067515806.json
| null |
{"config-type": "iter_3", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "standard_iter", "hash": "6235621281652257067515806524771189880660568947188803210709075068658484426765697155898000998256756502828643678114159040875952751474135307581017965249216066", "id": "MD_6235621281652257067515806"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4917787987314636458653207
|
4917787987314636458653207335480644407783539620004485789561366636169757597435198071967771484774519127280074787589240045756946019809327098015643298300996793
| 2025-04-16T20:15:15
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -379,569.89859
|
[
[
-0.21405,
-0.10251,
0.20562
],
[
-0.28422,
-0.01498,
0.14786
],
[
-0.69265,
0.25599,
0.37766
],
[
-0.36606,
-1.11236,
0.31218
],
[
-0.23849,
0.39514,
0.06059
],
[
-0.01289,
0.41616,
-0.77921
],
[
0.6549,
0.326,
1.1614
],
[
0.17458,
0.06898,
0.47822
],
[
0.56772,
-0.83518,
0.66634
],
[
-0.27262,
0.07068,
0.36422
],
[
-1.06991,
-0.04687,
-0.55854
],
[
0.62996,
0.19584,
-0.06998
],
[
-0.22466,
-0.3171,
-0.23299
],
[
0.46243,
0.44176,
-0.20031
],
[
0.06504,
-0.85686,
0.14948
],
[
-0.10311,
0.32639,
0.08087
],
[
-1.03755,
0.26609,
-0.93793
],
[
0.49939,
0.13214,
-0.00959
],
[
-0.12224,
0.41535,
-0.16935
],
[
0.3533,
-0.01239,
-0.37667
],
[
0.64125,
-0.24905,
0.89138
],
[
0.34326,
-0.29345,
0.1927
],
[
-0.31202,
0.13378,
-0.18484
],
[
0.10367,
-0.21828,
0.06465
],
[
0.07032,
-0.00257,
-0.46927
],
[
0.27697,
-0.45706,
0.50019
],
[
0.549,
-0.06407,
0.01175
],
[
0.24589,
0.10534,
-0.15949
],
[
-0.3427,
-0.00381,
-0.14158
],
[
-0.58599,
0.01847,
0.36122
],
[
-0.05577,
-0.85347,
0.57703
],
[
0.996,
-0.80753,
0.97548
],
[
0.61132,
-0.07953,
0.01732
],
[
-0.43672,
0.60225,
0.31167
],
[
-0.43048,
-0.0066,
0.30264
],
[
0.14097,
-0.06565,
-0.05827
],
[
-0.10372,
0.18215,
0.30703
],
[
0.07103,
0.34711,
-0.41416
],
[
0.21267,
0.30464,
0.29172
],
[
-0.05967,
-0.15051,
-0.14412
],
[
0.80009,
0.30098,
-0.66972
],
[
-0.46789,
-0.29703,
-0.38614
],
[
0.35711,
-0.65962,
-0.2293
],
[
-0.00059,
0.07135,
0.0136
],
[
-0.03317,
0.00337,
-0.21463
],
[
-0.47145,
-0.49784,
-0.0276
],
[
0.47722,
0.23818,
0.36824
],
[
-0.43688,
-0.07534,
0.05582
],
[
-0.27153,
-0.20868,
0.25103
],
[
-0.54097,
0.3418,
0.37999
],
[
-0.2004,
0.34653,
-0.47363
],
[
-0.27946,
-0.38033,
0.02527
],
[
-0.53997,
0.61006,
-0.55929
],
[
-0.73406,
-0.48661,
-0.1748
],
[
0.03267,
-0.08623,
0.13406
],
[
0.015,
-0.08518,
-0.81674
],
[
0.23961,
0.2063,
-0.77688
],
[
-0.17808,
0.55142,
-0.02966
],
[
0.41755,
-0.15939,
0.18745
],
[
0.07746,
0.05228,
0.17076
],
[
-0.08463,
0.44861,
-0.3069
],
[
0.10852,
0.33768,
-0.04677
],
[
0.089,
1.08535,
-0.663
],
[
0.06212,
-0.66884,
-0.27925
],
[
-0.36965,
-0.99236,
0.08539
],
[
0.94729,
-0.21271,
0.47215
],
[
-0.56406,
-0.33695,
-0.60745
],
[
0.72776,
0.0849,
-1.21797
],
[
-0.22536,
-0.8628,
0.10651
],
[
0.17156,
-0.88527,
0.42165
],
[
-0.66974,
0.05629,
-0.51582
],
[
0.20819,
-0.12618,
-0.08736
],
[
-0.01926,
-0.1542,
-0.24985
],
[
0.2629,
-0.19133,
-0.34013
],
[
0.97114,
0.07977,
0.72497
],
[
-0.04839,
0.256,
-0.63373
],
[
0.14936,
0.73269,
-0.24985
],
[
-0.38775,
0.80447,
0.01525
],
[
-0.1354,
0.81962,
-0.05953
],
[
0.3812,
-0.36598,
0.16238
],
[
-0.22473,
0.73233,
-0.57282
],
[
-0.19155,
0.22848,
-0.1935
],
[
0.13445,
-0.33601,
0.35832
],
[
0.14525,
-0.31876,
0.05661
],
[
0.24425,
-0.40715,
0.2185
],
[
0.17125,
0.05732,
0.24305
],
[
-0.78293,
-0.10636,
0.13229
],
[
0.45207,
-0.52299,
-0.1025
],
[
-0.88211,
-0.42893,
0.47118
],
[
-0.79947,
0.46692,
0.5013
],
[
-0.09081,
0.59101,
-0.26925
],
[
0.35694,
0.28603,
0.01835
],
[
0.65663,
-0.19001,
0.00092
],
[
-0.07176,
0.07147,
0.14406
],
[
-0.31203,
0.14289,
0.35083
],
[
0.1881,
-0.16316,
0.77312
],
[
0.46029,
-0.35846,
-0.3884
],
[
-0.258,
-0.12844,
0.2285
],
[
-0.13813,
-0.17779,
0.18981
],
[
-0.85383,
0.16399,
-0.10654
],
[
-0.4048,
-0.31297,
-0.50312
],
[
-0.41859,
0.01437,
0.04159
],
[
-0.01477,
-0.13192,
-0.11881
],
[
0.00576,
0.17855,
0.07008
],
[
-0.37004,
0.02214,
-0.2171
],
[
0.5617,
0.3166,
-0.44663
],
[
0.1521,
0.12347,
-0.7609
],
[
0.3239,
-0.28715,
-0.12383
],
[
0.59198,
-0.38419,
-0.10129
],
[
0.34303,
0.197,
0.74541
],
[
0.48355,
-0.21078,
-0.53035
],
[
-0.11045,
-0.11899,
-0.16341
],
[
0.18007,
0.05738,
0.19297
],
[
-0.21774,
-0.29878,
-0.48504
],
[
0.28326,
0.17292,
-0.0994
],
[
-0.27156,
-0.3213,
1.21301
],
[
0.06339,
-1.20217,
0.67372
],
[
-0.04993,
-0.65232,
0.14119
],
[
0.19087,
0.30021,
0.44257
],
[
-0.64831,
0.35546,
-0.93091
],
[
-0.15029,
-0.10903,
0.62633
],
[
0.22526,
-0.37875,
0.54075
],
[
0.02894,
-0.23532,
-0.05677
],
[
-0.91102,
-0.40251,
-0.58534
],
[
0.68245,
-0.25792,
-0.79505
],
[
0.21279,
0.38415,
-0.26499
],
[
-0.94365,
0.45131,
-0.47982
],
[
-0.24566,
-0.90225,
-0.25931
],
[
0.19608,
-0.06176,
0.18993
],
[
-0.23622,
0.38048,
-0.73398
],
[
-0.23458,
1.17931,
-0.09754
],
[
0.2382,
-0.03199,
0.39742
],
[
0.0927,
0.13994,
-0.30084
],
[
0.19299,
0.03546,
-0.46716
],
[
0.62056,
-0.29228,
0.26717
],
[
0.37806,
0.49768,
0.54968
],
[
-0.2069,
0.14638,
-0.29438
],
[
0.09303,
0.34183,
-0.04686
],
[
0.08779,
-0.85518,
0.32548
],
[
-0.22072,
-0.05098,
0.64498
],
[
0.03781,
0.34697,
0.02097
],
[
0.16175,
-0.06499,
0.36358
],
[
0.7651,
0.07737,
0.86747
],
[
-0.30334,
0.45204,
-0.01811
],
[
0.12313,
0.11981,
-0.42648
],
[
-0.02457,
-0.65192,
0.46486
],
[
0.4406,
0.37873,
-0.70088
],
[
-1.03392,
0.3967,
-0.04635
],
[
0.25983,
-0.37194,
-0.08653
],
[
0.55333,
-0.04249,
-1.2934
],
[
0.37473,
-0.58588,
0.20496
],
[
-0.29942,
0.90399,
-0.25498
],
[
0.26637,
-0.12641,
-0.6264
],
[
-0.20074,
-0.33686,
0.09499
],
[
0.35556,
0.33802,
0.41791
],
[
0.71805,
-0.0247,
0.39939
],
[
-0.41224,
0.32881,
-0.62324
],
[
0.24065,
-0.0095,
0.16641
],
[
0.35968,
0.05385,
0.84942
],
[
0.31245,
0.48819,
0.604
],
[
-0.24333,
0.51076,
-0.63194
],
[
-0.21335,
-0.26495,
-0.26827
],
[
-0.36582,
-0.48386,
0.47404
],
[
-0.09852,
0.46254,
0.20821
],
[
-0.3688,
0.15737,
0.17182
],
[
0.31281,
-0.36471,
-0.59323
],
[
-0.2034,
-0.80271,
0.27264
],
[
-0.15966,
0.48092,
-0.2196
],
[
-0.36054,
0.66315,
0.58971
],
[
-0.09032,
-0.76705,
0.4045
],
[
-0.22089,
0.44442,
-0.24358
],
[
0.19654,
-0.08186,
-0.26637
],
[
0.06481,
-0.87959,
0.39131
],
[
0.20921,
-0.02066,
-0.28073
],
[
0.30835,
0.08329,
-0.03936
],
[
-0.14202,
-0.19794,
0.26047
],
[
0.09294,
0.70658,
-0.60652
],
[
0.51719,
0.82883,
-0.24523
],
[
0.46139,
0.61732,
0.71923
],
[
-0.04177,
0.05037,
-0.1714
],
[
-0.17628,
0.19293,
-0.14442
],
[
0.54915,
-0.0544,
-0.39452
],
[
0.45649,
-0.05366,
0.33794
],
[
-0.68081,
-0.08199,
-0.40044
],
[
0.15906,
-0.67522,
-0.24752
],
[
0.42254,
-0.22915,
0.15182
],
[
-0.12654,
-0.05848,
0.28616
],
[
-0.28321,
-0.13336,
0.58828
],
[
-0.20498,
-0.28877,
-0.47852
],
[
-0.12456,
-0.16547,
-0.03093
],
[
0.70628,
-0.3615,
-0.03231
],
[
-0.42254,
0.58332,
-0.72753
],
[
-0.08299,
-0.50923,
0.6416
],
[
-0.13191,
0.39613,
-0.11713
],
[
-0.2391,
0.63573,
0.10792
],
[
0.27082,
0.1832,
-0.26548
],
[
-0.44009,
0.45323,
0.01181
],
[
0.38381,
0.45185,
-0.81634
],
[
0.11907,
-0.75033,
0.17417
],
[
0.30802,
0.16633,
-0.05336
],
[
-0.03754,
0.71828,
-0.18934
],
[
0.20464,
0.21191,
-0.64464
],
[
0.30102,
0.33434,
0.07066
],
[
-0.28,
-0.06036,
0.80837
],
[
0.09951,
-0.22045,
0.34328
],
[
-0.18905,
-1.07956,
-0.06544
],
[
-0.82576,
0.70476,
-0.39417
],
[
-0.14802,
0.71825,
-0.01397
],
[
-0.07393,
-0.49466,
-0.18988
],
[
-0.35249,
0.20331,
0.05912
],
[
-0.5396,
0.36376,
0.40794
],
[
-0.05449,
-0.04314,
-0.25662
],
[
-0.15428,
0.27479,
-0.58704
],
[
0.10176,
-0.29815,
-0.14066
],
[
-0.11158,
0.57955,
-0.06997
],
[
0.18864,
0.65006,
0.26571
],
[
-0.47445,
-0.33765,
0.19373
],
[
0.03736,
-0.45154,
-0.23773
],
[
0.4425,
1.08743,
-0.41279
],
[
-0.17975,
-0.4553,
0.29117
],
[
-0.6419,
-0.08875,
0.06428
],
[
-1.09787,
0.05818,
0.12541
],
[
-0.0808,
0.19143,
0.1477
],
[
-0.2151,
0.04996,
-0.31309
],
[
0.36782,
-0.07319,
0.16785
],
[
0.32304,
0.24309,
-0.12619
],
[
0.71521,
0.38596,
-0.30181
],
[
0.06442,
-1.32845,
0.42126
],
[
0.76423,
0.20872,
0.05505
],
[
0.09078,
-0.43843,
0.51018
],
[
0.1642,
-0.50769,
0.17634
],
[
-0.0605,
0.04534,
0.72458
],
[
0.16678,
-0.32644,
0.33839
],
[
0.18388,
0.43366,
-0.00416
],
[
0.05084,
-0.84376,
-0.17471
],
[
0.07164,
-0.47849,
0.49831
],
[
0.08906,
-0.03432,
-0.05091
],
[
0.29896,
0.22033,
0.27245
],
[
-0.50154,
0.51653,
0.09729
],
[
-0.07831,
-0.09314,
0.23679
],
[
-0.18,
1.04161,
0.07228
],
[
0.25779,
0.4567,
-0.189
],
[
-0.37895,
0.14074,
0.73675
],
[
-0.32279,
-0.51924,
0.23723
],
[
0.17138,
0.40311,
-0.26658
],
[
-0.1604,
-0.45828,
-0.34703
],
[
0.0364,
-0.28491,
-0.33827
],
[
0.04654,
-0.14992,
0.34416
],
[
0.61679,
0.36786,
0.39482
],
[
-0.68499,
0.33796,
0.13301
],
[
-0.64455,
0.60105,
0.20317
],
[
0.10433,
-0.65812,
-0.78642
],
[
-0.18492,
-0.13206,
-0.10813
],
[
0.42641,
0.29066,
0.2249
],
[
-0.08991,
-0.0798,
-0.30751
],
[
0.44565,
-0.16931,
-0.26853
],
[
-0.28003,
-0.48916,
-0.35183
],
[
-0.65962,
-0.18744,
0.32155
],
[
0.03146,
-0.02003,
0.0535
],
[
0.34495,
-0.55242,
0.84076
],
[
0.17883,
0.49576,
-0.42646
],
[
0.34405,
0.63893,
-0.30494
],
[
0.00268,
0.03466,
0.60448
],
[
-0.1806,
0.2847,
0.41615
]
] |
[
[
0.7047647200398742,
0.026822146991210473,
0.0742662072895439
],
[
0.026822146991210473,
0.7645920600145242,
-0.22296446801814282
],
[
0.0742662072895439,
-0.22296446801814282,
0.8139566187241967
]
] | true
| null | null | null | null | null | 1.611112
| 0.662071
| null |
CO_7673005388577496422644903
|
7673005388577496422644903849986585623377588064366353305791979720214364673254556664328311958397595955544993586265225221979037760586827804749746048169293062
|
6676472297297800675554441046736302359072513095416491542661070811230489346902152393412771949532330751736047966865113253441716112235824139511334908850062816
|
[
[
16.944617,
0,
0
],
[
0,
14.67448,
0
],
[
0,
0,
31.129275
]
] |
[
[
16.20349334,
6.45705002,
4.77155753
],
[
16.37710789,
3.75659351,
0.76571791
],
[
14.98649706,
14.46199353,
21.14020195
],
[
0.95806559,
3.15483711,
4.26433712
],
[
16.48389286,
5.73609281,
14.74428772
],
[
6.2017976,
9.53678313,
14.39931309
],
[
0.99264955,
4.42570577,
27.7015994
],
[
13.9575013,
5.0923674,
28.11969669
],
[
11.51940814,
13.91919919,
4.28450889
],
[
5.44671158,
4.39352464,
19.9744106
],
[
1.49480328,
7.60773469,
0.57738579
],
[
2.29997759,
11.33559557,
14.33468872
],
[
16.35450377,
7.28504287,
10.46809034
],
[
2.82524377,
1.01490171,
12.87709154
],
[
3.24799502,
14.0185014,
4.59502341
],
[
16.31119333,
10.91380699,
26.64818473
],
[
0.46497724,
9.35332278,
15.7082991
],
[
9.33162086,
5.14474062,
25.01118955
],
[
0.99985102,
0.0903948,
1.34484694
],
[
10.50879729,
4.12100487,
17.13520281
],
[
3.20424402,
3.92495382,
0.69907013
],
[
6.24021105,
11.82589929,
12.65361448
],
[
13.54159568,
4.20846477,
24.34710873
],
[
9.58648485,
10.73670069,
9.4403262
],
[
9.77997543,
7.89595615,
6.49898326
],
[
5.46719762,
12.68670429,
28.2004149
],
[
7.25056773,
11.42920407,
20.60991475
],
[
13.95519684,
2.56575946,
4.289832
],
[
3.22235781,
10.94839474,
1.03725857
],
[
7.92945381,
3.8146164,
26.71019425
],
[
0.32284579,
5.5099444,
8.33863002
],
[
1.26069645,
8.11090793,
17.61431348
],
[
3.18126712,
12.67239667,
19.8836065
],
[
9.87518723,
2.46823286,
4.45615572
],
[
3.47845876,
8.70535644,
28.21180822
],
[
1.19720497,
1.43077647,
21.72291084
],
[
3.28939072,
3.24323617,
21.04180231
],
[
16.27669409,
13.88150045,
4.32463453
],
[
10.191001,
10.07960682,
18.00131263
],
[
9.60193834,
0.36181398,
0.95563761
],
[
2.86438584,
11.48609703,
5.7778736
],
[
4.39989008,
8.16159359,
19.40801344
],
[
7.26839346,
14.02730608,
11.41740871
],
[
15.63000278,
6.30810404,
24.9955004
],
[
12.94960159,
5.50658395,
16.06799788
],
[
11.17339906,
12.30359764,
20.42039972
],
[
9.64872242,
9.94174008,
4.27311558
],
[
9.90404391,
7.3577109,
0.68783246
],
[
14.09970053,
13.20029641,
8.33729146
],
[
13.80479641,
10.13159851,
4.33048683
],
[
12.97259544,
9.16789605,
18.96389207
],
[
5.71364013,
12.24880313,
8.03947769
],
[
6.58340732,
2.60036188,
13.65261517
],
[
1.38734052,
12.6778996,
28.55108619
],
[
11.8262921,
8.73664244,
28.36978929
],
[
4.34798872,
2.64447337,
24.10439377
],
[
0.51101576,
4.32098868,
18.44381527
],
[
12.14620647,
3.968493,
0.90318478
],
[
14.01919665,
0.4217739,
0.87912186
],
[
3.10647358,
3.42744492,
5.81417034
],
[
12.23670767,
1.29782569,
28.43889628
],
[
8.5831263,
1.40993871,
18.53331194
],
[
9.80193565,
4.65974905,
28.59818478
],
[
9.08551724,
3.37043457,
11.07230957
],
[
1.47584225,
10.27800579,
25.28550072
],
[
14.00469206,
11.12489938,
15.90730856
],
[
14.06299849,
7.39822714,
0.7507136
],
[
5.55778354,
12.3589938,
16.71800827
],
[
13.998897,
6.9564079,
21.49190049
],
[
7.53081475,
0.63587457,
14.94980319
],
[
4.04017281,
1.02454284,
16.22429797
],
[
16.02189788,
1.62719439,
2.5982672
],
[
3.12313014,
13.54159547,
8.81982636
],
[
11.62380393,
11.45140656,
5.83589857
],
[
2.42201272,
8.16847592,
23.63938466
],
[
13.63599414,
0.89294211,
11.09400667
],
[
16.0754937,
10.92309593,
0.91641473
],
[
14.14470543,
10.25900234,
10.02901191
],
[
5.07809838,
9.94213629,
4.51075646
],
[
11.48690837,
13.92200201,
17.27189146
],
[
16.53609923,
13.19460272,
25.10451512
],
[
11.92289336,
6.45028508,
10.99890674
],
[
12.50609319,
13.52809495,
13.24871283
],
[
11.27140673,
8.81167305,
24.58260169
],
[
16.12939453,
10.50889406,
21.8239876
],
[
5.23717444,
7.28272431,
0.72861181
],
[
7.31683812,
2.76652102,
24.20911265
],
[
7.32483598,
8.9365382,
28.36088632
],
[
7.6899247,
3.96505917,
0.72976359
],
[
8.52895435,
6.61274625,
10.1817944
],
[
5.44686408,
13.04570077,
22.97521045
],
[
13.2043978,
1.81289993,
22.69859571
],
[
1.40770795,
4.00974296,
24.04490572
],
[
7.7201539,
1.39162496,
28.18080346
],
[
7.56231479,
11.11910296,
0.66470341
],
[
14.19760653,
6.14762393,
8.74576981
],
[
15.04629461,
3.80412415,
10.69869601
],
[
16.8326978,
0.8938079,
18.10721442
],
[
7.43219707,
14.49000711,
24.68588863
],
[
2.6491892,
7.44244135,
13.3952072
],
[
12.25329645,
14.35519266,
24.44339157
],
[
8.18275888,
6.17154333,
19.01858621
],
[
15.77979319,
1.62883793,
14.201113
],
[
3.99276177,
4.55092311,
10.63450744
],
[
9.73478413,
4.48151282,
21.23240686
],
[
4.45626482,
4.24503357,
17.42840945
],
[
8.64116161,
9.4981599,
23.62378889
],
[
8.73791537,
0.19735708,
22.02100478
],
[
7.76585353,
5.10541301,
12.96151414
],
[
11.74860103,
1.21123158,
7.73565597
],
[
5.47768634,
8.44617578,
10.59699667
],
[
7.94524619,
4.09878771,
6.52170763
],
[
16.15069392,
10.99340137,
18.76360632
],
[
5.99332798,
6.7692349,
21.1392992
],
[
9.3075934,
7.25639829,
14.55738755
],
[
16.25329357,
8.38266463,
27.68961463
],
[
16.21820127,
1.64144331,
28.35708854
],
[
5.32181281,
5.02688987,
2.48143903
],
[
14.30500151,
8.18605595,
12.23240426
],
[
0.56376435,
7.72099233,
21.6363092
],
[
12.01939296,
11.32749525,
0.66890586
],
[
5.27125007,
0.3872155,
0.55712063
],
[
7.88277139,
9.43996091,
16.47348781
],
[
11.94490442,
8.85641554,
9.06942088
],
[
10.05369877,
5.5940145,
8.15792458
],
[
15.97130125,
13.58529607,
30.37958867
],
[
14.15519415,
-0.02845382,
5.93750453
],
[
15.689902,
11.60889308,
5.92872607
],
[
1.29900823,
2.42931614,
30.2083154
],
[
1.3127842,
5.09690181,
2.43424705
],
[
14.28519325,
12.44319597,
23.03890094
],
[
7.23772371,
2.61157318,
20.79090035
],
[
2.43390784,
3.34554665,
8.5707299
],
[
10.10719293,
1.42929435,
16.09701036
],
[
5.46253785,
6.99296202,
13.05960248
],
[
3.79518754,
10.48089515,
11.52720166
],
[
11.6954966,
3.24756515,
10.20299343
],
[
1.42031474,
0.14353109,
26.83779315
],
[
15.81920637,
2.9517423,
20.03940852
],
[
5.79739737,
10.34129682,
24.34620598
],
[
10.34950095,
11.70470276,
12.04808782
],
[
16.14159466,
6.16309083,
29.88460207
],
[
15.93300642,
8.41019395,
2.26284926
],
[
5.44825354,
14.34740052,
6.34738369
],
[
14.45540193,
11.33050352,
13.26598958
],
[
1.12649508,
9.97949752,
29.87180794
],
[
1.13637379,
12.27109367,
2.74939983
],
[
3.93267616,
9.37382303,
15.78160855
],
[
5.27211424,
7.82478492,
6.54729589
],
[
1.32749213,
7.52307761,
6.98612528
],
[
0.65046996,
5.39174147,
12.29279505
],
[
5.46811263,
1.29499351,
11.33311063
],
[
11.34919946,
13.78350427,
10.02851385
],
[
3.87989368,
5.5671015,
23.22751322
],
[
14.10380113,
0.10872322,
26.50660879
],
[
11.68909154,
6.05319365,
22.90759766
],
[
10.22480551,
0.19232373,
26.83819783
],
[
11.25800353,
0.37892442,
20.47699274
],
[
5.46123311,
10.62229844,
18.75320914
],
[
3.25224812,
13.20800052,
30.30680843
],
[
3.16549168,
1.35907697,
2.74099492
],
[
17.05499424,
11.97149948,
16.084403
],
[
1.03404525,
9.97725232,
4.63916472
],
[
5.4622159,
2.53316744,
29.80210949
],
[
2.07744393,
5.8628363,
15.95671072
],
[
11.87090728,
11.09849999,
26.56578554
],
[
16.18480343,
14.45640255,
11.90629397
],
[
0.85216173,
1.78484233,
10.87140123
],
[
12.69919404,
1.8758241,
13.57049614
],
[
7.67743652,
6.87183887,
4.81183881
],
[
11.83710277,
3.35404317,
19.65978701
],
[
10.49680051,
7.14487224,
17.19929799
],
[
14.98090534,
9.82858517,
24.55449196
],
[
15.66590842,
7.99034241,
18.86060514
],
[
2.62916066,
7.13898778,
10.247197
],
[
15.41180695,
3.82032477,
16.32581053
],
[
3.12643434,
5.96229992,
30.0973084
],
[
3.08786839,
8.31624793,
2.68527352
],
[
8.11789489,
13.107495,
8.87178112
],
[
9.59133101,
0.20250782,
6.09430268
],
[
5.22836324,
9.98457489,
30.09111368
],
[
5.01972417,
12.34779717,
2.55951125
],
[
3.3020314,
6.00931696,
4.91883013
],
[
12.07880078,
3.68310371,
26.74060755
],
[
4.15710761,
3.75302761,
14.3736937
],
[
2.25851411,
5.95750137,
19.86869558
],
[
4.89787543,
13.89169921,
14.06461113
],
[
1.21816546,
0.54831195,
5.89793922
],
[
4.1478728,
9.92797542,
22.07501407
],
[
8.33863242,
12.69920695,
14.64981037
],
[
5.52435181,
5.02131357,
27.80379681
],
[
1.62095595,
11.92399819,
23.33269904
],
[
0.56184961,
9.61812378,
12.9367041
],
[
9.8392477,
7.32410634,
26.71651349
],
[
7.7042429,
13.54770005,
30.01979651
],
[
7.5002636,
1.50963713,
2.52081756
],
[
16.12600561,
9.0593636,
8.30541509
],
[
15.92409355,
4.00463624,
6.37403035
],
[
9.95416609,
2.63945469,
30.23810612
],
[
9.56984523,
5.14921633,
2.63680524
],
[
5.61949584,
2.51001111,
5.22451961
],
[
5.34380692,
7.63723039,
26.49509096
],
[
7.6126403,
3.71821974,
17.07689768
],
[
14.01589245,
5.31367323,
12.98411399
],
[
6.12122595,
5.48190147,
8.69773734
],
[
7.60355799,
11.37169479,
5.90463201
],
[
15.82330697,
3.63002612,
26.32061137
],
[
8.90753099,
8.93338319,
20.56969572
],
[
10.23880177,
2.63371697,
23.66631148
],
[
10.01889453,
12.41440464,
28.38650571
],
[
3.08649588,
13.11530183,
17.20169494
],
[
14.70989313,
8.26199638,
15.75340542
],
[
7.72520339,
6.23775459,
30.08641316
],
[
7.47654114,
8.84645157,
2.39863516
],
[
11.74629656,
6.24883382,
4.57643923
],
[
5.70557449,
6.77661617,
17.08841551
],
[
9.78168683,
9.91206828,
30.06879399
],
[
9.76909698,
12.52760358,
2.46332179
],
[
0.02146883,
12.95829956,
8.34133827
],
[
11.40379502,
8.85422904,
12.97399698
],
[
8.16061227,
9.65391483,
11.68490257
],
[
11.40830229,
11.3904928,
15.64370586
],
[
4.77148553,
0.21618444,
20.63098926
],
[
13.8294,
12.74760338,
19.29601031
],
[
13.51170537,
7.38901157,
26.5548903
],
[
5.27970543,
0.24879113,
26.7092915
],
[
2.9041718,
14.81770292,
23.90018573
],
[
8.87660706,
13.08179999,
18.6246141
],
[
3.2447586,
11.2189041,
26.93641069
],
[
11.94690388,
14.03029968,
30.34170434
],
[
11.79389399,
1.72586559,
2.50329178
],
[
3.3619984,
10.51549758,
8.12810274
],
[
2.36494325,
13.28630354,
11.53068814
],
[
14.00799626,
2.64513372,
30.3238984
],
[
14.18899866,
5.3012733,
2.66479046
],
[
14.71899239,
1.97301318,
8.32543121
],
[
7.62487431,
2.3536692,
8.94923075
],
[
14.13909676,
14.17889346,
15.72068856
],
[
1.32371348,
0.24657529,
15.00770364
],
[
7.7387252,
9.08770002,
8.01171038
],
[
13.027801,
9.34821606,
21.64440281
],
[
13.93440579,
7.54316698,
6.05928225
],
[
3.42572711,
3.22697685,
26.48161198
],
[
13.04750759,
6.38432329,
18.93491072
],
[
1.27703106,
6.75931495,
26.28499948
],
[
16.35379209,
1.52815632,
23.78780904
],
[
16.14189966,
5.20649083,
22.54049012
],
[
11.80639912,
6.2605147,
29.96021508
],
[
11.6544059,
8.68444531,
2.39197349
],
[
7.55494388,
13.54429557,
4.11581935
],
[
10.79150128,
4.39306973,
13.91668481
],
[
14.00679319,
9.95657598,
30.13428998
],
[
14.05220477,
12.49200329,
2.66289157
],
[
6.26581436,
0.23250246,
17.57400107
],
[
11.93480543,
3.63617472,
6.11743174
],
[
0.07904664,
11.1808972,
10.44290675
],
[
1.92013011,
10.02880377,
19.84220457
],
[
2.46379815,
2.218708,
18.36368852
],
[
9.87435694,
12.30089753,
22.97318705
],
[
7.83466562,
6.66246339,
23.28030847
],
[
0.4920039,
13.51999463,
20.39020432
],
[
7.47454167,
11.21579311,
26.69568801
],
[
14.17310461,
12.29969423,
28.13189937
],
[
9.39948405,
0.7966335,
12.14340566
]
] |
[
true,
true,
true
] |
Ge72Sb48Te144
|
Ge3Sb2Te6
|
A6B3C2
|
[
"Ge",
"Sb",
"Te"
] |
[
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 264
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_iter_6_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_6_domain_iter",
"refitted_gst_gap_22_pbe_iter_6_domain_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5407/MD_1441031713618345506575407.json
| null |
{"config-type": "iter_6", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "1441031713618345506575407807240985132556147875945413106565969562962154663651254485978424271670592471419058268437081711320942261524436778765120232480811075", "id": "MD_1441031713618345506575407"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4917219356024469393106762
|
4917219356024469393106762072623242578960538902750429850571848458009309535501547190274010537407567778062391044201627627945737097699343408289729614009390863
| 2025-04-16T21:30:02
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -14,306.60964
|
[
[
-0.56724,
3.15508,
3.44638
],
[
0.25268,
-0.07992,
-0.84821
],
[
-0.80796,
-0.11868,
-0.60002
],
[
0.60622,
-2.97504,
-3.49829
],
[
0.31807,
-0.19955,
1.87365
],
[
0.19822,
0.21809,
-0.37351
]
] |
[
[
0.054004035832668884,
0.01011295823136309,
0.004217585425352172
],
[
0.01011295823136309,
0.11071575075019341,
0.030566005148370688
],
[
0.004217585425352172,
0.030566005148370688,
0.06801908642440561
]
] | true
| null | null | null | null | null | 4.706785
| 2.271264
| null |
CO_9081696668531443985617855
|
908169666853144398561785550531321956426454274729227518137366693968778672933389103681918287760635633935364081916202982071598261928566439380502191980228279
|
5798224841405445656403359906291028464435859353568275191163584288970957048499431938602962996544253452952060359538867455415823627309291750785025856113996998
|
[
[
4.287719,
0,
0
],
[
-1.905244,
3.613982,
0
],
[
0,
-0.518715,
10.933553
]
] |
[
[
0.12425653,
-0.33397968,
2.3988762
],
[
-0.17137079,
-0.33045377,
8.34947335
],
[
2.47658629,
0.94208274,
6.28702258
],
[
1.99918787,
1.18723484,
1.2142804
],
[
0.06840198,
2.0975559,
9.66207919
],
[
0.24301853,
2.11317104,
4.74508547
]
] |
[
true,
true,
true
] |
Sb6
|
Sb
|
A
|
[
"Sb"
] |
[
1
] |
[
51,
51,
51,
51,
51,
51
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_ele_cryst",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_conv_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/8164/MD_1137658820933284912488164.json
| null |
{"config-type": "cryst", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76], "sub-config": "conv_ele_cryst", "hash": "11376588209332849124881644127347225818768470654784049131706689891424440782678255600298876432210759186988575066593177855023956768212279145568357977314864761", "id": "MD_1137658820933284912488164"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1000339945805619633440538
|
10003399458056196334405381536476306534494693111594317061231412341354471324609659146697729519497877741209034641159237406426299459738422965797487567555032206
| 2025-04-16T15:44:13
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -233,440.848466
|
[
[
0.02088,
0.79323,
0.3988
],
[
1.71629,
0.18767,
-0.02455
],
[
-0.70325,
0.43482,
0.84349
],
[
-0.10485,
0.06237,
0.8381
],
[
0.1398,
0.61983,
0.24624
],
[
0.08658,
-0.18838,
0.41726
],
[
-0.05239,
0.17271,
0.47119
],
[
0.49137,
-0.55417,
0.23289
],
[
0.14753,
0.01189,
-0.74817
],
[
0.15354,
-0.00167,
0.31654
],
[
-0.00171,
0.42565,
-0.16336
],
[
0.23884,
-0.22622,
-0.50285
],
[
0.44903,
0.24772,
-0.02482
],
[
0.15461,
0.82193,
-0.25094
],
[
-0.28132,
0.67471,
-0.29453
],
[
0.63547,
0.08158,
0.44997
],
[
-0.36117,
0.5546,
0.19151
],
[
0.31548,
0.27091,
-0.43928
],
[
0.26486,
-0.15331,
0.11923
],
[
0.00983,
-0.0137,
-0.03485
],
[
0.00331,
0.05167,
0.33102
],
[
0.17257,
0.71897,
0.59225
],
[
-0.44496,
-0.6064,
0.10917
],
[
0.59583,
0.45235,
0.2986
],
[
0.08034,
-0.37317,
1.64677
],
[
-1.06442,
0.16582,
0.45239
],
[
-0.04415,
0.50727,
-0.71278
],
[
-0.28061,
-0.08945,
0.34111
],
[
1.36361,
-0.35615,
0.24071
],
[
-0.28299,
0.16478,
-0.2644
],
[
-0.2181,
0.12137,
0.07501
],
[
0.75858,
-0.25715,
-0.00942
],
[
-0.13372,
-0.29027,
-0.50689
],
[
0.50255,
-0.12954,
0.28275
],
[
-0.09389,
0.26735,
0.14605
],
[
0.17871,
-1.05238,
0.35654
],
[
-0.23044,
-0.37089,
0.20366
],
[
-0.33698,
-0.51105,
0.3567
],
[
0.4439,
0.78231,
0.0464
],
[
0.14072,
-0.2149,
-0.74066
],
[
0.44538,
-0.00214,
-0.31446
],
[
-0.38892,
0.14173,
0.63141
],
[
-0.4403,
-0.82779,
-0.41047
],
[
0.63618,
-0.03406,
0.13228
],
[
-0.2987,
-0.59872,
0.34742
],
[
0.01212,
-0.44207,
0.37474
],
[
0.46248,
-0.21105,
0.20063
],
[
0.67046,
-0.27603,
0.14341
],
[
0.32094,
0.25007,
-0.49033
],
[
0.83916,
0.1595,
0.23016
],
[
0.21247,
0.4474,
0.48467
],
[
0.28168,
-0.07011,
0.35671
],
[
0.02098,
0.45999,
0.37226
],
[
0.20188,
0.38786,
0.55638
],
[
-0.0041,
-0.06894,
0.45807
],
[
0.50582,
-0.31826,
0.38679
],
[
-0.24162,
-0.01839,
-0.40671
],
[
-0.05326,
-0.34543,
-0.02442
],
[
-0.12057,
-0.4447,
-0.22726
],
[
0.62444,
-0.419,
-0.26599
],
[
-0.22252,
0.29298,
0.38443
],
[
0.35417,
-0.04888,
-0.38315
],
[
-0.73047,
-0.4693,
-0.34144
],
[
0.14726,
0.66063,
0.14148
],
[
0.34019,
-0.10772,
0.36621
],
[
0.22737,
0.30414,
0.4543
],
[
-0.11757,
0.38847,
-0.21586
],
[
0.16888,
0.07834,
-0.18637
],
[
-0.04351,
-0.07462,
-0.4695
],
[
-0.80054,
-0.24495,
0.25382
],
[
-0.19176,
0.21692,
0.25751
],
[
0.14554,
0.05601,
-0.23852
],
[
-0.08784,
0.04771,
0.53593
],
[
-0.38938,
-0.57398,
0.11712
],
[
0.09585,
0.29626,
0.08808
],
[
-0.3053,
-0.05556,
-0.45558
],
[
-0.47772,
-0.04789,
-0.03377
],
[
-0.12617,
0.66637,
-0.08681
],
[
0.60369,
-0.20154,
-0.43567
],
[
0.38324,
0.78261,
-0.62642
],
[
0.02801,
0.01327,
-0.46328
],
[
0.52418,
-0.44311,
-0.0791
],
[
0.37991,
0.09512,
0.29302
],
[
0.23247,
0.22158,
-0.35647
],
[
-0.21277,
0.1308,
0.02908
],
[
-0.24792,
-0.27952,
0.24189
],
[
-0.28378,
0.07801,
-0.27318
],
[
1.03407,
-0.35148,
0.50574
],
[
0.08139,
-0.28498,
0.66648
],
[
-0.0603,
0.02355,
-0.37963
],
[
-0.34748,
0.48225,
0.31656
],
[
-0.50753,
0.18632,
-0.50763
],
[
-0.51005,
0.82882,
-0.51182
],
[
-0.06853,
-0.25608,
-0.4039
],
[
-0.45454,
-0.26898,
0.41853
],
[
0.81696,
0.47899,
-0.05633
],
[
-1.12007,
0.71323,
-0.34675
],
[
-0.70612,
0.12251,
-0.89312
],
[
0.06144,
0.28111,
0.36226
],
[
0.05806,
0.27151,
0.00261
],
[
0.0048,
0.15132,
-0.55568
],
[
0.09527,
0.04367,
-0.64349
],
[
0.39826,
-0.23483,
-0.21026
],
[
-0.33138,
0.2444,
0.03535
],
[
0.10517,
-0.58613,
0.49669
],
[
0.56106,
-0.51799,
-0.48662
],
[
-0.00682,
0.84216,
0.19622
],
[
0.10712,
0.31803,
-0.15561
],
[
-0.07601,
0.85027,
-1.17225
],
[
0.07953,
0.56284,
-0.01646
],
[
-0.13768,
-0.15688,
0.55123
],
[
-0.54971,
-0.16432,
-0.23127
],
[
0.33823,
0.00104,
-0.02729
],
[
-1.40336,
0.08316,
0.00872
],
[
0.03374,
-0.31033,
-0.49768
],
[
-0.18774,
-0.38189,
0.29096
],
[
0.53678,
-0.3276,
0.64567
],
[
-0.54797,
0.15989,
-0.05903
],
[
-0.15879,
0.72328,
-0.48339
],
[
0.65984,
0.09688,
-0.13714
],
[
-0.52727,
1.38741,
-0.50274
],
[
0.23631,
-0.23038,
-0.17321
],
[
-0.18668,
0.06769,
-0.33584
],
[
-0.15293,
-0.41789,
0.09088
],
[
-0.37706,
-0.48274,
0.05206
],
[
-0.17061,
-0.20775,
-0.15017
],
[
0.37442,
0.07563,
0.60752
],
[
0.44764,
-0.33538,
0.25268
],
[
0.11552,
-1.28456,
-0.2367
],
[
0.18591,
-0.25569,
0.07482
],
[
-0.21818,
-0.26712,
0.60904
],
[
-0.58333,
-0.08021,
-0.97695
],
[
-0.6985,
-0.3879,
0.05271
],
[
0.26107,
-0.04231,
-0.27321
],
[
0.06967,
0.19644,
0.41567
],
[
-0.29864,
0.30563,
0.56589
],
[
-0.1633,
-0.06591,
-0.84053
],
[
-0.66316,
0.06219,
0.248
],
[
0.37734,
0.55271,
0.40096
],
[
-0.33717,
-0.21539,
0.15738
],
[
-0.49346,
0.44652,
-0.59668
],
[
-0.12901,
-0.11109,
-1.02534
],
[
-0.15198,
-0.12933,
-0.04434
],
[
0.9113,
0.41805,
-0.06119
],
[
-0.18985,
0.26718,
0.09138
],
[
-0.10908,
-0.22026,
-0.15067
],
[
0.05296,
0.1212,
-0.33591
],
[
-0.01564,
-0.01572,
-0.31137
],
[
-0.01915,
-0.01505,
-0.05621
],
[
-0.69879,
-0.59638,
0.25231
],
[
0.15692,
0.01486,
-0.40937
],
[
0.36206,
-0.08918,
-0.21913
],
[
0.21207,
-0.38525,
-0.11437
],
[
-0.60704,
0.31272,
1.05887
],
[
-0.28132,
-0.60942,
-0.21387
],
[
0.20842,
-0.24422,
0.09178
],
[
-0.23957,
-0.13846,
0.21766
],
[
-0.02901,
0.05253,
0.2777
],
[
-0.47386,
-0.06411,
0.54696
],
[
-0.33585,
-0.47824,
-0.42402
],
[
-0.19094,
-0.31002,
-0.55055
],
[
-0.07888,
0.28938,
0.11437
],
[
0.02621,
-0.53253,
0.1772
],
[
-0.2965,
-0.76646,
-0.41942
],
[
0.11465,
-0.20855,
-0.26473
],
[
0.35302,
-0.60239,
-0.15054
],
[
0.38724,
0.05816,
0.05888
],
[
0.05677,
0.18145,
-0.28479
],
[
0.26297,
0.17908,
0.13157
],
[
-0.5543,
-0.96416,
-0.23964
],
[
-0.24186,
-0.23415,
-0.66618
],
[
-0.3428,
-0.93646,
-0.3799
],
[
-0.82102,
0.41835,
0.70314
],
[
0.39129,
-0.35989,
0.5259
],
[
-0.10643,
-0.37024,
-0.12956
],
[
0.10548,
0.2853,
-0.34113
],
[
0.13159,
0.30333,
0.37143
],
[
0.04879,
-0.44954,
0.0267
],
[
-0.33895,
0.43404,
-0.24634
],
[
-0.03443,
0.29601,
-0.11045
]
] |
[
[
-0.13295106055424244,
0.03768209579869139,
0.041418613230288025
],
[
0.03768209579869139,
-0.13808361054210816,
-0.003102674466146657
],
[
0.041418613230288025,
-0.003102674466146657,
-0.13754523852954545
]
] | true
| null | null | null | null | null | 1.726695
| 0.65825
| null |
CO_6604061857591949549517803
|
6604061857591949549517803558650887096939870000238902066048429604456146700609666389189333073670716052371781350451428235237593473437229017855615818001139746
|
4221780891107175141114949894399771677791027054732474368471457213699218293525380742506719444704396007351805877854713392331631441861182221094477648801838386
|
[
[
18.9,
0,
0
],
[
0,
18.9,
0
],
[
0,
0,
18.9
]
] |
[
[
23.9334291,
-9.1528353,
30.1501872
],
[
11.7903114,
16.5988683,
15.1224381
],
[
18.9153846,
15.3702738,
5.9159646
],
[
13.8018573,
5.341707,
4.8666177
],
[
18.8459649,
2.9529549,
6.7532724
],
[
10.4897268,
20.9271573,
17.4241368
],
[
25.4382849,
8.4975156,
23.3303112
],
[
14.5799136,
14.0856975,
27.9220851
],
[
9.625392,
15.5314152,
9.2094786
],
[
14.5217772,
19.0357398,
2.0538252
],
[
15.7093209,
3.9912453,
7.0689402
],
[
3.0127167,
11.2346703,
5.8007313
],
[
6.8450319,
17.4700638,
21.0927402
],
[
4.2860853,
20.598921,
21.290472
],
[
20.8549593,
17.2707822,
-5.2790346
],
[
0.3987522,
29.3137299,
11.4416253
],
[
11.2720545,
24.2325216,
19.5006042
],
[
21.6124713,
10.5166971,
9.5377338
],
[
7.9679565,
28.6594875,
10.3788405
],
[
6.4446165,
15.325821,
12.2281866
],
[
17.2848249,
-0.8954064,
2.5606665
],
[
10.4691258,
4.8066669,
15.6686481
],
[
22.9345641,
11.3796144,
20.0357577
],
[
13.9908762,
-1.6592688,
11.9951496
],
[
17.2688166,
1.9275921,
33.1306416
],
[
21.177828,
-0.2156301,
6.4940967
],
[
23.4697176,
16.5808188,
5.7839103
],
[
18.1875834,
7.694757,
18.7386885
],
[
25.1894664,
26.8281531,
8.5037715
],
[
13.0703328,
12.8894409,
5.8616649
],
[
13.5263331,
16.0948431,
6.5518929
],
[
-1.0182942,
18.1348146,
7.1751582
],
[
28.3532886,
0.0201663,
9.9946413
],
[
8.6592807,
11.2382613,
-1.9157229
],
[
22.0718169,
-5.8252635,
3.4309548
],
[
25.0345431,
2.7120177,
-4.7778822
],
[
15.4586502,
3.1565835,
21.8093148
],
[
-4.349457,
-2.7138321,
0.5076729
],
[
5.9886729,
9.3819411,
-2.1723093
],
[
-1.79928,
0.1597617,
-6.7960431
],
[
19.922301,
20.2434876,
22.0359069
],
[
7.2545571,
0.5553198,
16.1507115
],
[
4.2121296,
30.9916908,
-1.6971822
],
[
10.2980619,
18.6990174,
12.7210608
],
[
10.4871186,
12.6356328,
19.8535806
],
[
8.2316682,
6.8568066,
-3.3106941
],
[
1.2242475,
-9.0130131,
19.1998863
],
[
34.5706893,
5.2765209,
19.0092609
],
[
-3.3977286,
14.166684,
-1.3796244
],
[
13.9870206,
4.628232,
10.4029191
],
[
2.0111301,
4.6806039,
18.0602541
],
[
12.1196628,
10.1540439,
-10.0053387
],
[
-2.6474931,
12.8613933,
6.5101995
],
[
-1.4758443,
13.2192081,
-5.8388526
],
[
4.3703604,
18.7041015,
-3.5534646
],
[
9.0657252,
5.6001456,
4.5393075
],
[
11.7881379,
6.6289482,
13.8155031
],
[
-0.3410127,
8.0026569,
15.6928212
],
[
15.5980566,
6.1256601,
12.8185659
],
[
5.8912623,
14.6950335,
15.5842785
],
[
-2.2238118,
14.6131587,
1.9854261
],
[
18.9761103,
-1.6940637,
9.7657245
],
[
4.3028118,
7.2141111,
15.8276727
],
[
6.3885969,
18.293688,
12.6650223
],
[
6.0284574,
22.6169118,
7.5092535
],
[
10.2299085,
-1.3942152,
-1.0178973
],
[
10.7811081,
7.5928293,
7.5994065
],
[
0.6306174,
9.4563504,
3.2000346
],
[
8.1532332,
3.7055718,
12.1330251
],
[
8.815149,
20.6249841,
3.4968591
],
[
2.582118,
13.0980969,
13.7647566
],
[
13.2170724,
21.4367202,
5.216778
],
[
10.3778388,
9.8070588,
-4.1365863
],
[
17.2961838,
5.4764451,
16.2405621
],
[
11.4979284,
-7.7018067,
3.582117
],
[
22.032864,
7.502922,
-0.1282365
],
[
7.0737786,
28.1848518,
14.0253498
],
[
25.67187,
9.7238421,
1.6823079
],
[
7.9008426,
12.9586338,
2.4218649
],
[
3.4726482,
2.1301434,
5.3225613
],
[
18.7671519,
23.5425393,
1.1137392
],
[
6.7664646,
4.1864634,
3.2898852
],
[
12.6530586,
-1.3211478,
23.0483421
],
[
29.7869292,
3.5465094,
22.2665247
],
[
26.9105004,
22.0074624,
-0.4946319
],
[
14.1021594,
9.5130882,
-5.4410076
],
[
39.1502538,
19.553562,
15.3005895
],
[
-13.4145396,
14.3416791,
7.3921869
],
[
11.3556114,
-4.1575464,
17.1773028
],
[
17.1827271,
12.4287534,
19.0072764
],
[
5.994513,
12.2845842,
13.5891189
],
[
3.6163449,
23.3903754,
20.9613663
],
[
15.6296196,
8.8310439,
16.6241376
],
[
8.9664057,
13.0353867,
12.254193
],
[
-1.7618958,
5.3678646,
4.3995042
],
[
11.285379,
4.6542384,
6.9584886
],
[
22.5255492,
8.3414394,
7.776405
],
[
11.5542315,
15.7978674,
12.2976063
],
[
7.6862709,
12.2244066,
-9.6912018
],
[
32.3556282,
7.6153203,
-7.8695253
],
[
9.5952087,
9.5166225,
0.9453591
],
[
5.8794498,
15.1006653,
3.5689626
],
[
-10.6723197,
9.4063977,
6.8537637
],
[
14.0973021,
4.0333356,
-4.8432762
],
[
1.0994508,
4.2551271,
4.1864256
],
[
13.0095504,
0.0777357,
16.9633737
],
[
20.8920789,
-1.7021151,
0.0935172
],
[
3.4788096,
-10.8609039,
3.8786202
],
[
-0.7634466,
23.0676012,
12.9070179
],
[
14.0264271,
2.9640114,
18.1818189
],
[
3.8209752,
-3.5822304,
11.1230658
],
[
17.6831424,
14.3939187,
27.8266968
],
[
16.4555874,
21.777903,
-8.2969677
],
[
9.1076265,
17.0426214,
-3.9337137
],
[
1.4218848,
15.7617495,
-15.2834283
],
[
2.7579447,
13.2033699,
7.8212358
],
[
18.3714426,
31.1088141,
22.254183
],
[
9.8781228,
17.049312,
21.8748222
],
[
15.3862632,
-7.4881233,
10.9008585
],
[
15.8922351,
15.9392772,
-14.0249529
],
[
24.1401573,
24.1488702,
-5.6111832
],
[
5.1752547,
6.0961383,
6.1680528
],
[
8.564724,
21.7592487,
-12.5545518
],
[
1.2780558,
19.5843879,
11.1098925
],
[
10.4168106,
-6.025509,
14.9167872
],
[
19.6869582,
7.7234472,
6.5354121
],
[
9.3964563,
6.4205379,
12.0344238
],
[
15.8872266,
9.4215744,
0.555282
],
[
4.3169868,
7.0716807,
-7.9950024
],
[
-12.8987586,
0.1432809,
5.3012232
],
[
0.9994887,
-5.5153224,
11.2644756
],
[
17.6747508,
9.8805231,
9.3521925
],
[
12.6301707,
8.6687118,
5.4908469
],
[
23.5947978,
20.1654684,
17.9218116
],
[
-5.6366037,
12.9042774,
12.3173379
],
[
6.8078556,
20.0777913,
10.3475799
],
[
14.0474628,
25.4191581,
17.0343432
],
[
26.391771,
16.8332661,
18.2315448
],
[
-4.2808878,
10.0989315,
6.8404581
],
[
7.0701309,
16.6336443,
9.5046399
],
[
13.5037476,
1.6288776,
27.5074758
],
[
18.9169155,
13.4773632,
15.7684968
],
[
7.9512867,
5.0409702,
-9.5836797
],
[
6.3731367,
13.3210035,
-0.5498199
],
[
11.38536,
19.3941783,
1.0679823
],
[
-1.6622172,
-2.1589092,
-0.5196366
],
[
-3.4870311,
12.1930893,
22.3808886
],
[
16.8744681,
20.254185,
4.7445237
],
[
10.9725462,
10.6695036,
11.509533
],
[
5.9811507,
12.2793678,
5.0944194
],
[
12.893391,
14.1693111,
21.4542405
],
[
20.5264584,
10.5993279,
14.975982
],
[
11.6694081,
13.060845,
8.3986497
],
[
21.8491371,
8.6060016,
-5.9114853
],
[
34.6881906,
25.3259055,
27.8257707
],
[
11.2234437,
-0.6312222,
7.7738346
],
[
15.6529611,
18.0944064,
14.9791383
],
[
8.4448224,
15.3000036,
6.4861776
],
[
10.4473152,
-4.4425773,
4.1199921
],
[
2.4429762,
2.1528612,
8.5091391
],
[
5.8040766,
-12.1366917,
2.1943089
],
[
16.9889643,
9.5343885,
-5.621994
],
[
18.0311859,
-2.2865598,
13.5617139
],
[
13.1923134,
1.2821004,
12.9651732
],
[
14.6755098,
-3.9292155,
14.0188293
],
[
-3.6827028,
-0.3918915,
9.1012761
],
[
6.1747623,
4.6689048,
16.4093958
],
[
16.9537347,
27.0893322,
22.1426541
],
[
-0.4230576,
10.791522,
6.2537076
],
[
3.5336196,
-0.9766953,
2.7256824
],
[
9.8893683,
21.2804172,
14.4777402
],
[
11.2930713,
7.4087433,
2.9977101
],
[
2.8730268,
16.4435292,
27.2294001
],
[
0.2653749,
0.7629174,
0.0310716
],
[
0.2621052,
5.7460158,
8.3353536
],
[
15.9156333,
0.8175573,
18.5158386
],
[
1.5475131,
5.629554,
15.0267663
],
[
8.5965138,
6.4422729,
18.8043093
],
[
22.4916615,
15.9029703,
16.6437747
],
[
11.6353503,
7.6951539,
17.9113599
]
] |
[
true,
true,
true
] |
Sb72Te108
|
Sb2Te3
|
A3B2
|
[
"Sb",
"Te"
] |
[
0.4,
0.6
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 180
| 2
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5451/MD_7169893568233773972455451.json
| null |
{"config-type": "aimd", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "disorder", "hash": "7169893568233773972455451967010710114088178917986387665564307658148148849794375672616498505388836823784450219933326159409521562844137191489860358704781429", "id": "MD_7169893568233773972455451"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4934923865488360066039756
|
4934923865488360066039756760919743987971267023700501259589300453924438878091133154682877555122957558928657323783356488651068026522828597101124138726241240
| 2025-04-17T18:48:22
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -246,397.446261
|
[
[
-0.09207,
0.16898,
0.24282
],
[
-0.49632,
-0.54261,
-0.04644
],
[
-0.51096,
-0.09068,
0.48394
],
[
0.80574,
-0.06282,
0.84469
],
[
-0.23211,
-0.08257,
-0.40982
],
[
-1.28541,
-0.91585,
-1.0195
],
[
0.36837,
0.38387,
-0.26091
],
[
-0.26699,
0.48058,
0.27912
],
[
0.34303,
0.33584,
0.19441
],
[
0.98553,
0.02386,
0.05919
],
[
0.27698,
0.94299,
-0.76226
],
[
0.24736,
-0.13493,
0.19058
],
[
0.80639,
1.20083,
-0.37371
],
[
-0.88257,
1.09952,
-0.20712
],
[
0.14867,
-0.5687,
-0.74011
],
[
-0.02094,
-0.16423,
-0.30641
],
[
0.63099,
-0.45997,
1.15725
],
[
0.27063,
0.19279,
0.31865
],
[
-0.77362,
0.68819,
0.97072
],
[
-0.07747,
0.49411,
-0.54567
],
[
0.06761,
0.58504,
0.4228
],
[
-1.14171,
0.54019,
-0.28893
],
[
0.42856,
-0.59367,
0.29446
],
[
-0.25235,
-0.06086,
-0.70273
],
[
0.21682,
-0.02899,
-0.50994
],
[
-1.03344,
-0.70599,
-0.26767
],
[
2.29734,
0.10082,
0.1276
],
[
-0.04574,
0.14506,
-0.15324
],
[
-0.16177,
0.03782,
-0.14131
],
[
-0.50055,
0.04628,
0.14722
],
[
-0.35305,
-0.7472,
-0.98113
],
[
0.91111,
-0.32875,
-0.85712
],
[
-0.13228,
1.65658,
-0.11751
],
[
-0.19137,
-0.79297,
-0.10099
],
[
-0.75527,
0.28895,
0.06313
],
[
-0.05787,
-0.76949,
-0.31911
],
[
0.46906,
-0.54615,
-0.09418
],
[
-0.69029,
-0.21253,
-0.19692
],
[
0.07114,
-0.05206,
-0.23299
],
[
-0.03951,
-0.20245,
-0.89137
],
[
0.44881,
-1.10453,
-0.8796
],
[
0.39698,
-1.3743,
0.98089
],
[
-0.87159,
-0.17985,
-0.65865
],
[
0.04452,
0.06481,
1.24825
],
[
-0.11833,
0.70658,
-2.2412
],
[
0.68438,
0.29642,
0.56412
],
[
-0.0867,
0.55279,
-1.16236
],
[
1.20545,
0.47961,
-0.207
],
[
-0.65301,
-0.26711,
0.23705
],
[
-0.12753,
0.36971,
-0.35688
],
[
-1.175,
0.70979,
1.25184
],
[
-0.29809,
0.29037,
0.14757
],
[
-0.39702,
-2.14743,
-1.18895
],
[
0.52633,
0.53632,
0.05645
],
[
0.02501,
-0.03747,
0.29197
],
[
0.54889,
1.03348,
0.14658
],
[
0.3768,
-0.25713,
0.56619
],
[
0.1525,
-0.39995,
0.40097
],
[
-0.75442,
1.67058,
-0.59798
],
[
-0.38225,
0.3906,
0.11467
],
[
-0.18082,
-0.66756,
0.12326
],
[
-0.15042,
0.02275,
-0.19394
],
[
-0.72408,
-0.50001,
0.31802
],
[
1.02276,
0.21354,
0.35213
],
[
0.16248,
0.26487,
-0.12053
],
[
0.10484,
0.26311,
-0.43246
],
[
0.39734,
-0.46611,
0.5822
],
[
0.8563,
0.14821,
0.42866
],
[
0.28079,
0.43338,
0.17744
],
[
-0.04372,
-0.31496,
-0.15855
],
[
0.02059,
-0.05312,
0.08927
],
[
0.36612,
-0.36903,
-0.52221
],
[
0.12377,
0.4455,
0.49726
],
[
-0.09617,
0.72872,
0.30617
],
[
0.19666,
1.17347,
-0.44155
],
[
0.56322,
0.66924,
0.19251
],
[
-0.12303,
0.52685,
-0.24887
],
[
0.59503,
-0.14923,
0.45703
],
[
-0.07776,
0.41821,
0.10701
],
[
0.04666,
-0.2498,
0.22694
],
[
0.50559,
-0.00073,
0.17598
],
[
0.37291,
0.6938,
-0.11595
],
[
-0.7972,
0.7508,
0.4147
],
[
0.48081,
0.16557,
-0.45124
],
[
-0.03018,
-0.40481,
2.33599
],
[
0.20467,
0.04607,
0.29934
],
[
-1.13248,
-0.30613,
0.45424
],
[
0.81877,
-0.00454,
0.174
],
[
0.34977,
-0.0627,
-0.88975
],
[
0.18716,
-0.63672,
0.18443
],
[
-0.12515,
-0.20174,
0.1554
],
[
-0.24649,
0.32508,
0.24072
],
[
-0.21339,
-0.3315,
1.07956
],
[
-0.34873,
-0.68485,
-0.3334
],
[
-0.06207,
-0.3978,
0.64414
],
[
0.1767,
-0.30398,
-0.02317
],
[
0.64523,
0.55122,
-0.50392
],
[
0.06578,
-0.20709,
0.84971
],
[
0.16188,
-1.20106,
-0.08894
],
[
-0.00003,
-0.1118,
0.15963
],
[
0.13776,
0.13707,
-0.11549
],
[
-0.07359,
-0.53837,
0.82152
],
[
-0.82289,
-1.18087,
0.39731
],
[
-0.7518,
-0.09414,
0.28224
],
[
-0.42564,
-0.09722,
0.52228
],
[
-0.19011,
0.0065,
0.21889
],
[
0.24461,
0.24116,
-0.53721
],
[
-0.52826,
0.29417,
-0.09294
],
[
-0.7101,
-0.0908,
0.13291
],
[
0.22725,
-0.05045,
0.76351
],
[
-0.08069,
-0.44529,
-0.39319
],
[
0.01758,
-0.1155,
-0.43708
],
[
-0.23124,
-0.35604,
0.11041
],
[
-0.63512,
0.04168,
-0.71613
],
[
0.21338,
1.12749,
-0.11402
],
[
0.89768,
-0.625,
1.207
],
[
1.47552,
-0.71414,
-1.38458
],
[
0.63067,
0.04147,
-0.95831
],
[
-0.54966,
0.51525,
0.00943
],
[
0.17836,
0.65122,
0.08561
],
[
-0.14845,
0.14406,
-0.69473
],
[
-0.41657,
0.81104,
0.18545
],
[
-1.32749,
0.13384,
-1.26624
],
[
-0.92295,
0.53418,
-0.2024
],
[
-0.33502,
0.25312,
0.34095
],
[
0.06489,
-0.1577,
-0.56405
],
[
-0.23523,
0.20996,
-0.57707
],
[
0.50974,
-1.0314,
-0.70688
],
[
0.78743,
-0.70318,
-0.25607
],
[
-0.26154,
0.06232,
0.08253
],
[
-0.46879,
0.22798,
0.5079
],
[
-0.28648,
0.73818,
0.86623
],
[
-0.0374,
-0.07136,
0.21015
],
[
-0.51403,
-0.12777,
0.77549
],
[
0.62953,
2.39528,
2.1641
],
[
-0.01597,
-0.02513,
-0.52447
],
[
-0.0501,
-0.83634,
0.17543
],
[
0.14878,
1.5051,
0.65556
],
[
0.42095,
-1.63047,
-0.074
],
[
-0.38753,
1.35458,
0.35414
],
[
0.05865,
-0.23787,
-0.19877
],
[
1.13897,
-0.77728,
0.44066
],
[
-0.11436,
0.03707,
0.15331
],
[
0.12281,
0.85021,
-0.26268
],
[
0.54319,
-0.65652,
-0.36437
],
[
-0.99972,
0.99116,
0.01724
],
[
0.69815,
0.75791,
0.14133
],
[
-0.36886,
0.27842,
0.19487
],
[
0.41148,
-0.33428,
0.48511
],
[
0.43683,
-0.96678,
-1.32253
],
[
-0.3532,
0.12027,
-0.61223
],
[
-0.46868,
0.31789,
-0.05894
],
[
0.17567,
0.34397,
-0.02019
],
[
0.48165,
-0.7037,
-0.6919
],
[
-0.41685,
1.00782,
0.33064
],
[
-0.02235,
-0.10115,
0.86659
],
[
1.07568,
1.05805,
0.33248
],
[
-1.24691,
-0.1999,
0.71161
],
[
-0.40045,
-0.78938,
0.34267
],
[
0.25502,
-0.12189,
-0.15592
],
[
0.19639,
-1.0449,
1.46922
],
[
0.58139,
0.69026,
-0.27243
],
[
-0.43843,
0.2009,
0.1174
],
[
-0.1716,
-0.93821,
-0.91422
],
[
-0.3058,
0.33996,
0.11299
],
[
0.06885,
0.65855,
-0.77466
],
[
-0.1417,
-0.13953,
0.0298
],
[
-0.13583,
0.60244,
-0.08011
],
[
-0.48182,
-0.87232,
0.20232
],
[
0.43422,
0.02538,
-0.61972
],
[
1.04343,
0.03323,
-1.1052
],
[
0.77018,
-0.93065,
0.01119
],
[
-0.22307,
-0.15506,
0.17521
],
[
-0.34942,
-0.56647,
-0.53862
],
[
0.39962,
0.18635,
0.02548
],
[
-1.42161,
-0.49977,
-1.39861
],
[
0.10171,
-0.20114,
-0.01943
],
[
0.60124,
-0.32669,
-0.00312
],
[
-0.18682,
-0.62737,
0.28371
],
[
-0.71577,
-1.26851,
-0.61709
],
[
0.58212,
-0.14289,
0.90836
],
[
0.37133,
0.00763,
0.51544
],
[
-0.03431,
-0.20277,
0.41832
],
[
0.57855,
0.20169,
-0.14594
],
[
-0.3871,
-1.16368,
0.31987
],
[
-0.27402,
0.24119,
0.59688
],
[
0.16529,
0.45739,
-0.17561
],
[
-0.45989,
-0.31131,
-0.54916
],
[
-0.33106,
-0.71417,
0.61031
],
[
-0.27179,
0.15475,
-0.6504
]
] |
[
[
0.3669785039183067,
0.018182979483565523,
0.010047592122025975
],
[
0.018182979483565523,
0.3985821499788206,
-0.009547046974580236
],
[
0.010047592122025975,
-0.009547046974580236,
0.44227138437251373
]
] | true
| null | null | null | null | null | 3.288921
| 0.907535
| null |
CO_1058733792194268388047538
|
10587337921942683880475382385960073343811446837845652602325070884593285257239062939173426144867370737280896570626110917524042160735803220209333473316771286
|
3367433923080982850811866136784359886122270296771798429587919436187127401651736512795774209752224760127988809090302594473079642406369306766517503225463154
|
[
[
19.552219,
0,
0
],
[
0,
19.552219,
0
],
[
0,
0,
19.552219
]
] |
[
[
9.78058696,
2.3019023,
7.16635752
],
[
18.52780004,
9.61101056,
12.72759517
],
[
11.74290631,
8.46683426,
14.78820353
],
[
2.27669948,
0.24010125,
14.38120454
],
[
0.20625636,
17.10330357,
1.55090156
],
[
2.68811728,
12.11469176,
14.93419995
],
[
12.57540069,
6.46032689,
8.91639843
],
[
16.40740099,
6.77681866,
17.61930618
],
[
10.35970413,
4.74473698,
12.79780719
],
[
1.91445552,
6.84112591,
8.47344291
],
[
0.29431955,
17.71810354,
9.97810347
],
[
11.39399697,
14.1359024,
1.06772713
],
[
15.79739131,
18.05489052,
11.71269814
],
[
10.52089263,
8.22438674,
8.24509254
],
[
17.25209596,
16.87379962,
3.55981386
],
[
5.16160985,
10.92149804,
11.03280882
],
[
16.87589171,
10.06460249,
0.86131435
],
[
6.91153345,
6.14913377,
19.29790329
],
[
19.0482019,
6.4943282,
2.54837757
],
[
3.68844791,
2.87922067,
7.98041415
],
[
10.14130585,
11.37460116,
6.89733854
],
[
6.49288133,
14.95269635,
17.58059279
],
[
12.68250775,
0.13960284,
15.07679428
],
[
8.38444121,
15.39719649,
8.73385891
],
[
4.75899055,
17.23080359,
9.15530699
],
[
19.53280365,
4.91781323,
18.97300406
],
[
1.1352996,
10.625497,
19.0716059
],
[
2.56822307,
5.41944496,
11.06909774
],
[
16.33820569,
4.12880298,
16.15930288
],
[
0.97512782,
0.21255217,
7.03346108
],
[
17.88279189,
15.76219732,
9.70712927
],
[
12.46770707,
13.01589264,
9.76809309
],
[
10.81749979,
14.31689729,
11.68669368
],
[
17.63829139,
4.86824835,
5.41704004
],
[
7.92615675,
9.01365117,
0.24100065
],
[
1.88813824,
1.62959924,
9.98471212
],
[
8.66695122,
12.24399058,
9.4003354
],
[
18.73360669,
8.26577879,
18.98119644
],
[
17.87160802,
0.30427163,
14.77539682
],
[
6.57283036,
0.81206231,
18.60710384
],
[
7.92805331,
8.1817238,
11.67089549
],
[
17.47119812,
15.78090879,
12.53490805
],
[
14.43450389,
9.11972196,
19.37650321
],
[
3.59518382,
12.49940122,
17.49900138
],
[
0.38224588,
13.94870945,
12.90659573
],
[
5.84061931,
14.43280284,
3.08408882
],
[
5.2436314,
15.12280065,
6.78342731
],
[
10.8325941,
16.28539515,
17.9715003
],
[
18.89430638,
14.3351004,
0.43098956
],
[
2.69365055,
12.17639856,
3.92590961
],
[
7.0644709,
5.59854328,
8.14369474
],
[
10.70210259,
17.07389703,
1.42797676
],
[
5.74205657,
5.83840991,
15.4695006
],
[
11.21059715,
4.65074947,
4.89364668
],
[
15.90320792,
0.78476741,
0.30239462
],
[
2.6755843,
17.27780712,
6.93530894
],
[
3.9703909,
17.95280838,
4.09949421
],
[
9.26124092,
0.72001046,
4.7038924
],
[
6.17478628,
17.5424073,
12.64700092
],
[
8.73354608,
16.39130952,
11.32669823
],
[
6.50568804,
12.27269324,
18.56899656
],
[
4.63409098,
4.23004437,
0.31168192
],
[
15.00130316,
14.89869312,
9.56441762
],
[
9.8064741,
15.17549388,
14.3461083
],
[
11.56240023,
1.41771185,
1.5974554
],
[
12.82269716,
13.52190406,
15.51009101
],
[
2.4636187,
6.22681474,
19.14369494
],
[
11.82150623,
16.37519849,
5.23227157
],
[
4.06238409,
9.10675883,
8.51422884
],
[
13.48489171,
1.74212227,
9.66028215
],
[
17.13130235,
5.34661294,
10.45179508
],
[
14.4818007,
3.35046825,
13.71949879
],
[
16.54850936,
-0.05369039,
3.38122389
],
[
17.94999286,
18.03400875,
6.05776625
],
[
1.27329916,
1.88729749,
3.16624724
],
[
16.34729747,
13.86019656,
17.99850192
],
[
10.4201987,
1.29046601,
10.56189363
],
[
1.01258987,
3.99807685,
16.33149928
],
[
15.69970842,
6.00184691,
13.79029737
],
[
14.24969631,
12.07279135,
17.60649948
],
[
10.77859087,
18.24710838,
11.5115058
],
[
13.36589691,
18.48889112,
0.35323039
],
[
0.13481255,
8.4874814,
9.95135604
],
[
15.41710065,
3.8562646,
3.90043306
],
[
0.1642973,
13.74120175,
15.46500359
],
[
12.34339406,
11.26340769,
0.39505258
],
[
2.91736704,
15.116192,
3.13686026
],
[
15.66449488,
8.67608211,
12.04099944
],
[
17.04519438,
8.61136426,
3.55997027
],
[
4.37046841,
15.61870358,
11.5405995
],
[
1.13979661,
14.74649864,
9.53675124
],
[
0.92767458,
2.92378017,
5.96907739
],
[
10.98529693,
6.85577052,
1.93263909
],
[
1.87881183,
14.71959479,
6.53581801
],
[
17.72510324,
18.31569757,
18.66370751
],
[
19.24900319,
6.80331191,
12.27730756
],
[
18.51579498,
7.01169946,
7.04450809
],
[
2.53920758,
4.69873061,
2.33195406
],
[
11.19460344,
13.9883027,
3.88193666
],
[
13.48860663,
16.72709932,
2.64156344
],
[
16.55060144,
8.84215866,
15.66130787
],
[
6.00546407,
13.31809173,
8.78301319
],
[
18.19040695,
3.82376881,
1.97031621
],
[
6.20233536,
5.7656952,
11.85730635
],
[
2.57240724,
10.64549892,
11.93840895
],
[
5.03105968,
13.44619787,
14.62599832
],
[
3.71347475,
0.14822537,
1.74442943
],
[
10.31530104,
17.90639141,
15.61659194
],
[
1.29908853,
6.69407367,
5.05825682
],
[
4.67542437,
5.88697762,
6.52101698
],
[
14.70100063,
8.95544421,
9.3980869
],
[
6.80665534,
3.67671657,
17.63729422
],
[
4.01942787,
11.44829348,
1.46252553
],
[
18.65350125,
3.53163911,
14.33760309
],
[
2.2649095,
18.10869822,
11.91080122
],
[
13.81149198,
4.4682295,
10.4082914
],
[
8.58424533,
6.31650077,
14.81659335
],
[
11.56009307,
7.80933224,
18.97169407
],
[
8.88755891,
18.38330914,
18.84210196
],
[
13.91699575,
10.10949439,
14.25960929
],
[
4.10225107,
2.70559696,
4.79594425
],
[
11.9083963,
2.71891202,
15.14810122
],
[
18.73849475,
10.84459916,
17.28269518
],
[
13.80410124,
6.30420242,
6.13274901
],
[
2.55864248,
18.06400185,
19.27049108
],
[
12.11330355,
0.71183764,
4.36986229
],
[
10.0114009,
4.5140599,
10.06949055
],
[
10.56699676,
9.38029438,
11.29660736
],
[
7.40448399,
12.56269175,
1.72698885
],
[
14.52860872,
3.09539,
18.64790932
],
[
0.39356662,
17.86419772,
15.95320294
],
[
19.49440309,
11.59090736,
1.76059911
],
[
7.17924243,
17.80260824,
7.17642691
],
[
9.80072574,
12.30149366,
15.09310083
],
[
7.20260733,
7.68417848,
16.68969593
],
[
5.3859129,
8.89858636,
1.70462111
],
[
12.43769442,
4.52715989,
0.70978465
],
[
3.87204324,
7.60718185,
17.18530558
],
[
1.92352775,
16.50459507,
14.13920672
],
[
6.69587247,
9.72709209,
13.45929786
],
[
7.37431492,
1.28276243,
8.60630024
],
[
15.61539926,
4.74442415,
7.52418268
],
[
15.70109663,
1.24831142,
7.71829711
],
[
9.27191643,
2.81121805,
2.87943574
],
[
10.92879102,
7.79509822,
5.46713282
],
[
9.21986842,
16.65989835,
4.47008696
],
[
1.70438648,
2.56667844,
12.7058922
],
[
15.54479619,
0.6683144,
16.26989024
],
[
18.34809559,
1.74016704,
17.65309242
],
[
8.47414679,
4.75406339,
6.07157012
],
[
4.90164354,
18.91440606,
15.61219269
],
[
4.70844807,
3.12647803,
13.26330642
],
[
15.46449523,
17.85549699,
8.75532725
],
[
15.83940903,
16.3043999,
0.4128451
],
[
0.23016872,
3.7664026,
9.15694938
],
[
6.39074054,
2.15164349,
1.42811363
],
[
1.61385971,
8.07993495,
1.55232888
],
[
8.53712449,
9.66475961,
5.34344548
],
[
5.29174942,
12.48880392,
5.19965846
],
[
7.8490428,
14.21880381,
5.50660875
],
[
7.11082921,
15.58839764,
14.15520044
],
[
5.62777385,
3.24248134,
10.17010627
],
[
12.92949138,
10.52190934,
7.73231605
],
[
12.256504,
6.95009042,
12.37749313
],
[
13.83540434,
0.48845354,
12.43570009
],
[
4.78002874,
15.29720644,
0.54615213
],
[
17.13560384,
16.78530628,
15.39359888
],
[
7.72105397,
16.28869947,
1.63734192
],
[
4.95996781,
0.45568402,
10.29140823
],
[
1.94454639,
14.49359069,
19.0353952
],
[
9.16844609,
9.58125209,
2.71279218
],
[
8.98303239,
14.3157046,
18.41570717
],
[
7.3345457,
9.33647786,
8.95296108
],
[
4.16376235,
7.90795363,
13.07609392
],
[
15.22400294,
13.34190634,
13.50270378
],
[
2.71873605,
6.31634435,
15.12839259
],
[
5.19576757,
0.42084196,
5.99115184
],
[
-0.03881115,
12.1873087,
8.90018964
],
[
13.35729393,
6.72668677,
16.26130681
],
[
13.79700379,
16.29319648,
12.16640738
],
[
10.86000631,
11.74910437,
12.49779794
],
[
13.43669549,
16.31380452,
15.09669844
],
[
16.9281939,
2.80552835,
11.64739372
],
[
10.82979813,
14.50409023,
7.68750236
],
[
3.1685544,
12.15530172,
8.07692391
],
[
10.81859471,
10.08259053,
16.98720249
],
[
14.98519213,
11.87679991,
11.13999409
],
[
12.86340488,
2.63753569,
7.02323527
],
[
1.18224447,
18.6759081,
4.01927145
],
[
1.10753545,
1.67689606,
0.11285541
]
] |
[
true,
true,
true
] |
Sb76Te114
|
Sb2Te3
|
A3B2
|
[
"Sb",
"Te"
] |
[
0.4,
0.6
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 190
| 2
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_iter_5_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_5_domain_iter",
"refitted_gst_gap_22_pbe_iter_5_domain_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/3307/MD_9107898758468289292673307.json
| null |
{"config-type": "iter_5", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "9107898758468289292673307066590527911345248873830435676297291311965076222068569467570910834267035998814329548911501459981094742968920401620029197960620960", "id": "MD_9107898758468289292673307"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4930315830087151185524567
|
4930315830087151185524567875199692006315428770721775143441681141883000906150455088972622078988278648223030301484378840631767256449034925402421310885910845
| 2025-04-16T19:56:50
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -268,663.693964
|
[
[
0.31673,
0.10642,
0.41861
],
[
0.28176,
-0.39638,
-0.20972
],
[
-0.11615,
-0.13262,
0.61004
],
[
-0.04859,
-0.25237,
0.21544
],
[
0.14209,
0.26265,
-0.07526
],
[
0.24065,
-0.0072,
0.20578
],
[
-0.08784,
0.48036,
0.86381
],
[
-0.19628,
-0.02578,
0.60278
],
[
-0.43874,
-0.66366,
-0.82971
],
[
0.41419,
-0.67847,
-0.93444
],
[
-0.1035,
-0.11729,
0.31888
],
[
-0.11044,
0.15525,
0.88525
],
[
0.56819,
0.24166,
0.52761
],
[
-0.0735,
-0.11847,
-0.20915
],
[
-0.14951,
-0.31923,
0.15438
],
[
-0.22993,
0.51976,
-0.56694
],
[
-0.54513,
-0.38538,
0.04958
],
[
0.53817,
0.1138,
0.30441
],
[
0.27781,
0.05796,
0.23816
],
[
0.12051,
0.03383,
-1.37418
],
[
-0.70948,
0.2547,
-0.38695
],
[
0.0395,
-0.06694,
0.35323
],
[
0.05287,
-0.32091,
-0.06378
],
[
-0.77428,
-0.32481,
0.32569
],
[
-0.17285,
-0.10315,
0.52145
],
[
0.61886,
-0.28285,
-0.28394
],
[
-0.60441,
-0.1242,
0.54251
],
[
0.60149,
-0.12185,
0.48345
],
[
-0.00586,
0.36215,
0.00193
],
[
0.23526,
0.25667,
-0.20067
],
[
-0.5152,
0.00693,
-0.20143
],
[
-0.19778,
0.01371,
0.27251
],
[
0.19344,
-0.31362,
-0.16136
],
[
0.10626,
0.50156,
-0.16685
],
[
0.07324,
-0.03097,
-0.43597
],
[
0.01511,
-0.45271,
0.08451
],
[
-0.37272,
-0.29973,
-0.11223
],
[
1.01449,
-0.10477,
-0.00113
],
[
-0.49318,
-0.9014,
-0.17725
],
[
-0.18765,
0.00511,
0.16128
],
[
0.14274,
0.17179,
-0.12643
],
[
0.55944,
-0.12401,
-0.69911
],
[
0.18657,
-0.20449,
0.10723
],
[
-0.34771,
-0.04695,
0.54045
],
[
-0.22562,
-0.38675,
0.54889
],
[
0.63026,
-0.32248,
-0.46248
],
[
-0.54833,
0.19773,
0.06925
],
[
-0.36013,
-0.04327,
-0.2699
],
[
-0.44942,
-0.45579,
0.37456
],
[
0.71495,
-0.0288,
0.59586
],
[
-0.34731,
-0.0223,
-0.22039
],
[
-0.21472,
-0.41594,
0.38458
],
[
0.6423,
-0.20844,
0.26727
],
[
-0.26952,
-0.28751,
0.17499
],
[
0.13363,
-0.21844,
-0.15994
],
[
0.16511,
-0.16048,
-0.02917
],
[
0.49287,
0.14625,
0.32898
],
[
0.09362,
-0.09499,
-0.89209
],
[
-1.09165,
-0.4869,
-0.12703
],
[
0.24796,
-0.31533,
-0.07928
],
[
-0.09734,
0.30243,
0.28308
],
[
0.40256,
0.20085,
-0.32371
],
[
0.16738,
0.5255,
0.69636
],
[
0.09821,
0.23343,
0.4131
],
[
0.11108,
-0.08638,
-0.30386
],
[
0.00343,
-0.27069,
0.32878
],
[
-0.02099,
0.16915,
0.35158
],
[
-0.64033,
-0.04141,
-0.24321
],
[
-0.18853,
0.49608,
0.03235
],
[
0.02182,
0.05456,
-0.39832
],
[
0.764,
-0.09107,
-0.92908
],
[
0.03754,
-0.16018,
-0.11173
],
[
-0.80495,
0.44666,
0.08415
],
[
-0.11603,
-0.37657,
-0.09473
],
[
0.79731,
-0.1751,
-0.46181
],
[
0.12336,
0.13819,
-0.44078
],
[
-0.98067,
0.00477,
-0.37375
],
[
0.25029,
-0.18393,
0.04419
],
[
-0.07252,
-0.97875,
0.63781
],
[
-0.07896,
0.18503,
0.32544
],
[
-0.16006,
0.91033,
0.33584
],
[
0.26492,
0.10904,
0.1257
],
[
-0.0268,
0.02204,
0.21284
],
[
-0.02212,
-0.39398,
0.32638
],
[
0.12687,
-0.20134,
-0.64689
],
[
-0.55973,
-0.13961,
0.30283
],
[
-0.05265,
0.63413,
-0.10142
],
[
-1.0906,
0.20936,
0.12528
],
[
0.22398,
-0.05336,
-0.1914
],
[
-0.41364,
0.06149,
-0.49391
],
[
-0.00002,
-0.2809,
-0.13834
],
[
-0.46386,
0.01735,
0.09271
],
[
0.44874,
0.70732,
0.04981
],
[
-0.12429,
0.01421,
0.03669
],
[
-0.27678,
0.84794,
-0.46513
],
[
0.32554,
1.27356,
-0.07021
],
[
-0.05197,
-0.29177,
0.17669
],
[
-0.27939,
-0.23316,
0.19989
],
[
0.60813,
0.39804,
0.04722
],
[
0.52785,
-0.53178,
-0.17988
],
[
-0.00941,
-0.01772,
-0.72539
],
[
-0.30519,
0.17857,
0.10082
],
[
0.15571,
-0.11257,
0.19316
],
[
0.25467,
0.11256,
-0.36885
],
[
0.39497,
0.89449,
-0.419
],
[
0.34826,
-0.00718,
0.09054
],
[
-0.12915,
0.51581,
-0.27784
],
[
-0.05092,
-0.1838,
-0.55701
],
[
0.80774,
0.10609,
-0.168
],
[
-0.54144,
0.04957,
0.20792
],
[
-0.48972,
0.07624,
-0.08741
],
[
0.04453,
0.62726,
-0.35757
],
[
-0.18242,
0.41586,
0.27105
],
[
0.08967,
0.09007,
0.0881
],
[
0.10008,
0.3931,
-0.25843
],
[
-0.54975,
0.50094,
0.11542
],
[
0.57608,
0.20083,
0.21193
],
[
0.15369,
0.02503,
-0.65264
],
[
0.23237,
-0.77876,
-0.11887
],
[
0.41822,
0.22962,
-0.71439
],
[
0.256,
0.31067,
0.06545
],
[
0.62639,
-0.26768,
0.26318
],
[
0.34327,
-0.72467,
-0.33237
],
[
0.26942,
0.07829,
-0.13669
],
[
-0.61688,
-0.00187,
-0.16794
],
[
0.80925,
-0.20704,
-0.50357
],
[
-0.12685,
-0.2639,
-0.14755
],
[
0.59525,
0.37223,
-0.22201
],
[
-0.3891,
0.4901,
0.42065
],
[
-0.10071,
0.99298,
-0.0812
],
[
-0.27507,
-0.23709,
0.65081
],
[
-0.31968,
0.34498,
-0.09965
],
[
0.31459,
1.26005,
0.39837
],
[
0.23022,
0.62218,
-0.34003
],
[
0.30385,
-0.00685,
-0.23676
],
[
0.45035,
-0.29303,
0.31601
],
[
0.50952,
0.25638,
0.2776
],
[
-0.47473,
0.24378,
1.03328
],
[
0.15234,
0.23139,
-0.24962
],
[
-0.267,
-0.38484,
0.24801
],
[
-0.07101,
-1.05558,
0.14718
],
[
0.23195,
-0.41133,
-0.47309
],
[
-0.33746,
-0.50569,
0.42892
],
[
0.53711,
-0.15533,
-0.6423
],
[
-0.36752,
-0.05401,
0.41772
],
[
-0.11688,
0.12537,
0.13507
],
[
0.11333,
-0.0665,
-0.23073
],
[
-0.59105,
0.41476,
-0.08822
],
[
-0.0886,
-0.24895,
0.0049
],
[
-0.41798,
0.87395,
-0.49871
],
[
-0.44702,
0.2641,
0.19502
],
[
-0.41684,
-0.64997,
0.30619
],
[
-0.51903,
0.12034,
-0.21515
],
[
-0.25668,
0.47987,
-0.20259
],
[
-0.42146,
-0.06359,
-0.02453
],
[
0.39899,
0.14504,
0.0464
],
[
0.44644,
-0.24702,
-0.37409
],
[
-0.51743,
-0.23289,
-0.30398
],
[
0.08007,
-0.03697,
-0.38767
],
[
-0.05316,
-0.0776,
0.15661
],
[
0.26331,
-0.57783,
-0.03001
],
[
-0.19899,
-0.17801,
0.79034
],
[
-0.05359,
-0.19941,
-0.68624
],
[
-0.66596,
-0.17715,
0.19105
],
[
-0.21129,
0.26894,
0.23541
],
[
-0.07132,
-0.26612,
0.07052
],
[
-0.43427,
-0.00269,
-0.26092
],
[
-0.12448,
0.30456,
0.01406
],
[
0.49314,
-0.24015,
0.31491
],
[
0.21012,
0.10682,
0.13502
],
[
0.20243,
0.76966,
-0.23835
],
[
0.10482,
1.4562,
0.60783
],
[
0.75111,
-0.81379,
0.06626
],
[
0.21473,
-0.43945,
0.15606
],
[
-0.0685,
-0.62435,
0.37255
],
[
0.91307,
0.47367,
0.11276
],
[
0.05589,
-0.52807,
-0.26159
],
[
0.45179,
-0.1906,
0.23889
],
[
0.11714,
-0.66483,
0.36881
],
[
0.62087,
-0.50544,
-0.18827
],
[
-0.45533,
0.13603,
-0.1529
],
[
-0.26016,
-0.02265,
-0.41792
],
[
-0.21451,
-0.07698,
-0.98787
],
[
-0.00266,
-0.35437,
0.17774
],
[
-0.40098,
0.54836,
0.62318
],
[
0.27176,
0.11873,
-0.02878
],
[
-0.10556,
0.03121,
-0.0434
],
[
-0.08031,
0.08643,
1.054
],
[
-0.61052,
-0.26695,
0.31741
],
[
-0.71191,
0.22177,
0.0638
],
[
0.20175,
0.09776,
-1.00139
],
[
0.08136,
-0.10599,
0.415
],
[
0.28007,
-0.1049,
-0.05047
],
[
-0.21135,
-0.06541,
0.44261
],
[
0.19593,
0.42092,
-0.43902
],
[
0.00483,
-0.37808,
0.55528
]
] |
[
[
0.5721390601919228,
-0.03581283068911165,
-0.06295596199151664
],
[
-0.03581283068911165,
0.5632466438900249,
-0.01880578271060222
],
[
-0.06295596199151664,
-0.01880578271060222,
0.6319816663678722
]
] | true
| null | null | null | null | null | 1.581443
| 0.626992
| null |
CO_7472829294748917848353007
|
747282929474891784835300766986282093120703679577535195864739283359251977925868574821402985530165149571656231181112139217793451415741145130047511480531378
|
501660885364891420597940912000485933378331435862913763026270693903298958244869369560598143494754396469243795642844180496962857300404029901816257855413546
|
[
[
18.492765,
0,
0
],
[
0,
18.492765,
0
],
[
0,
0,
18.492765
]
] |
[
[
13.22689469,
6.09569616,
15.3854072
],
[
14.52369983,
5.86416674,
9.72456842
],
[
8.36577552,
4.9821913,
7.02884108
],
[
11.75139395,
0.38524128,
0.66076499
],
[
4.42391321,
17.9421984,
9.19848624
],
[
3.65322723,
2.95155625,
0.77610436
],
[
11.2163058,
14.10550445,
11.60019711
],
[
16.03809085,
9.57714409,
5.77458778
],
[
18.54600567,
5.50601736,
0.66721896
],
[
16.26819633,
17.0941017,
9.95748479
],
[
3.52115191,
4.93329643,
15.98849326
],
[
4.05855166,
8.87005473,
5.56574899
],
[
17.52559339,
1.8574503,
16.93099552
],
[
18.025009,
5.85384778,
11.83769969
],
[
10.8824929,
11.73410322,
2.90476956
],
[
12.10190582,
12.55449775,
0.61174067
],
[
14.55680188,
8.39192429,
2.39969516
],
[
8.98010518,
18.01099149,
15.35650301
],
[
0.27581959,
7.43449837,
3.37306184
],
[
2.40052733,
13.23800884,
9.6788543
],
[
7.66606477,
11.6700073,
5.47766795
],
[
1.09053684,
8.57012058,
16.82860108
],
[
6.23862674,
6.00881715,
1.1793391
],
[
6.28225117,
10.63870278,
17.31000474
],
[
6.15916333,
1.99488853,
7.35196516
],
[
10.31409927,
10.08630539,
7.14554892
],
[
0.31855637,
14.1386065,
17.15020875
],
[
17.63510754,
16.37410439,
3.70680077
],
[
7.73339693,
10.05399853,
3.14280843
],
[
17.47969435,
5.81375546,
7.65145549
],
[
11.33519579,
16.8541026,
6.78453316
],
[
8.42696808,
14.3602053,
5.69296072
],
[
4.34245258,
17.32759136,
14.43029288
],
[
3.56527564,
18.45899721,
1.17654669
],
[
13.54859483,
3.27793506,
15.87189637
],
[
2.30787858,
10.76939115,
15.53109321
],
[
15.26289264,
15.10479799,
14.54609457
],
[
14.17670159,
12.56949538,
2.61746596
],
[
5.64680278,
1.13072162,
17.1505971
],
[
4.36667811,
7.03634914,
11.38440503
],
[
15.66919718,
2.0476114,
7.54889462
],
[
0.88804107,
0.54143117,
7.50410514
],
[
7.87775146,
8.05404298,
13.72699453
],
[
11.22379537,
1.53726657,
7.06808273
],
[
1.4405679,
16.60459822,
10.86960344
],
[
13.42400907,
0.24380861,
3.48207669
],
[
11.76849976,
4.39831923,
8.29130516
],
[
14.12140822,
6.59337345,
18.18539675
],
[
15.98050438,
11.03269114,
12.87379383
],
[
9.56471696,
16.86020521,
9.12917536
],
[
15.83150817,
7.33184503,
14.86990289
],
[
12.05460133,
12.28239521,
14.82520587
],
[
10.46599884,
5.9918038,
16.10220527
],
[
14.38369111,
9.87789193,
15.09240784
],
[
0.63385801,
11.54150107,
0.77506877
],
[
9.20307244,
18.01380239,
4.56218362
],
[
8.90424785,
9.89449843,
17.37689307
],
[
11.09810004,
13.59000013,
8.91144154
],
[
16.48600411,
0.70940096,
14.72530796
],
[
4.20020624,
13.04810664,
3.02578621
],
[
2.63621762,
0.88676507,
15.61900781
],
[
7.83995224,
1.83411243,
0.60099637
],
[
0.36049796,
16.05760072,
13.68610703
],
[
14.00769621,
14.56950641,
4.66605748
],
[
0.97305231,
8.31930321,
11.30440533
],
[
3.82206618,
12.11340832,
17.55150175
],
[
7.31196531,
6.70795462,
4.97925095
],
[
15.73639988,
10.87899777,
17.59849187
],
[
16.80820356,
11.46860259,
3.85823803
],
[
8.84070671,
2.32391181,
15.84680169
],
[
11.17780386,
8.87974494,
15.90660729
],
[
17.31200195,
13.57520592,
13.07919297
],
[
2.59595887,
12.73160296,
13.2381013
],
[
11.38599541,
16.10170596,
3.44322339
],
[
13.63369853,
16.72269301,
8.51956136
],
[
2.47000465,
15.56199462,
15.8858954
],
[
14.60140643,
2.2554331,
1.19947772
],
[
15.19949944,
13.92719721,
10.79370913
],
[
1.98971056,
5.67578094,
8.08444509
],
[
5.19413688,
4.73740257,
7.72744226
],
[
4.22727964,
8.28305739,
14.78470672
],
[
7.33961199,
16.79259566,
2.49397127
],
[
18.61139609,
13.68390639,
2.67368396
],
[
16.10980579,
1.34237132,
4.58596531
],
[
2.33339859,
6.53133022,
5.40077503
],
[
7.92363201,
7.00326558,
16.95189234
],
[
18.45160011,
0.33298073,
2.61043871
],
[
8.30952053,
13.63220062,
8.68697636
],
[
12.80609182,
6.58569895,
3.52109643
],
[
6.87085739,
12.46090587,
1.67069187
],
[
17.64879219,
4.73181775,
14.3072975
],
[
2.48633376,
14.44800895,
0.81493917
],
[
3.04054344,
10.34289251,
1.7787266
],
[
2.81308243,
3.36183673,
5.28321653
],
[
5.12369793,
7.88949436,
17.69900005
],
[
2.31847493,
0.20347589,
4.59073645
],
[
12.25110545,
7.63619896,
9.4605657
],
[
18.3416976,
3.16967841,
6.25571405
],
[
17.12309836,
9.43831891,
1.74995186
],
[
7.57914878,
17.59240775,
7.1693676
],
[
5.4103173,
8.22515654,
3.33444895
],
[
14.58309859,
4.54163816,
6.74982224
],
[
12.97879575,
3.94728069,
11.05599202
],
[
5.90627476,
7.68265278,
7.60019355
],
[
3.42913191,
-0.10784981,
11.86930382
],
[
8.37849855,
2.50086907,
5.84367675
],
[
1.45907916,
3.38820742,
17.7367068
],
[
15.10740547,
16.35400276,
2.69628212
],
[
0.50555521,
0.61090849,
13.53450334
],
[
7.76949481,
10.57860129,
7.88799645
],
[
12.24529872,
15.07249113,
14.22509716
],
[
4.33851363,
11.22740146,
9.00373893
],
[
12.34499322,
4.87855784,
1.22719838
],
[
14.09670189,
13.32120779,
16.91610884
],
[
10.27650348,
1.61828337,
2.823124
],
[
9.7084982,
11.82760264,
13.0297988
],
[
15.26089542,
3.00622086,
13.31680651
],
[
8.09487501,
4.7736114,
2.93868529
],
[
16.43200524,
0.31219486,
0.41440437
],
[
12.77030832,
8.31488343,
6.90680732
],
[
6.36413713,
10.42770033,
14.58479993
],
[
4.81712488,
11.78379328,
5.61634519
],
[
17.09709753,
8.47438353,
9.52969166
],
[
8.76634731,
14.78590875,
12.78430734
],
[
16.39640667,
7.17467502,
4.64686199
],
[
1.79072841,
7.50556607,
0.87615022
],
[
16.97609937,
7.94645208,
17.51440527
],
[
6.74303539,
0.9868849,
9.98476162
],
[
11.74839813,
18.123409,
14.12960052
],
[
12.58110884,
2.63340672,
4.72159125
],
[
6.0352618,
1.03407843,
2.5895049
],
[
16.01290371,
4.0315892,
17.50970811
],
[
15.93059241,
3.7910723,
3.06155122
],
[
17.94099637,
11.75640549,
15.94930709
],
[
14.01379882,
13.76290748,
8.10312278
],
[
6.26960212,
1.73785759,
14.00320247
],
[
3.72150252,
14.7205923,
11.4328006
],
[
0.09889931,
9.2420367,
6.89833764
],
[
16.50100175,
13.78019822,
0.6014402
],
[
13.28050521,
10.29590239,
3.99687828
],
[
1.97950255,
16.01040718,
4.8837728
],
[
4.98711037,
16.05939452,
0.72036717
],
[
5.63890637,
15.54499977,
4.40013152
],
[
6.67085813,
9.05670221,
11.32829798
],
[
15.39629944,
7.45025421,
11.83120873
],
[
10.05810393,
12.64559311,
17.17330622
],
[
5.8034365,
4.66910879,
10.55189774
],
[
5.04229278,
-0.29569931,
6.17273701
],
[
12.25600603,
15.45560574,
0.76155056
],
[
16.14329619,
11.14899213,
10.02659226
],
[
1.92931319,
12.93840755,
4.97013401
],
[
0.84001536,
11.55479737,
10.99150775
],
[
9.75204867,
5.31691034,
13.46140144
],
[
17.85740907,
14.66430033,
9.62470749
],
[
3.28224387,
1.91962298,
8.89383643
],
[
10.81980242,
12.45360123,
5.82455524
],
[
9.14049293,
17.81509763,
0.18548243
],
[
1.65386345,
6.74109365,
14.91180749
],
[
9.10358137,
4.72571514,
9.66970038
],
[
18.84749322,
4.27931828,
3.02563827
],
[
10.87849846,
2.48082292,
13.77209839
],
[
17.16259891,
4.11475117,
9.83160454
],
[
7.75771492,
17.70970736,
13.03150013
],
[
12.32269094,
16.76459762,
10.96380559
],
[
10.65299768,
9.0148161,
12.86489881
],
[
10.78320524,
5.79613186,
5.96195648
],
[
3.66615368,
3.12962308,
13.95399322
],
[
1.33695294,
17.55460854,
17.75200031
],
[
12.88069163,
9.5546384,
-0.12606518
],
[
3.73343035,
5.23345249,
2.29567335
],
[
2.85334118,
8.13607689,
8.91893111
],
[
5.67622477,
3.90846438,
17.59200091
],
[
6.427105,
16.97349189,
16.57939258
],
[
10.93900679,
10.89210914,
9.70154492
],
[
16.80239683,
14.19920729,
5.5089762
],
[
4.60684365,
13.47140603,
15.14350335
],
[
13.99260612,
0.48591589,
16.81879991
],
[
12.2450953,
6.43956912,
12.39780855
],
[
4.25252227,
10.83480006,
11.7574041
],
[
5.55178695,
5.91938613,
14.06859289
],
[
10.31169521,
9.24530992,
1.44234321
],
[
5.58956767,
3.98478402,
4.62258099
],
[
2.4036711,
16.27039697,
8.26338108
],
[
2.15917826,
5.02535341,
11.20859432
],
[
18.23730594,
0.46028492,
10.0620059
],
[
17.10900687,
16.33390112,
16.33839486
],
[
13.40000546,
1.22814151,
9.22489391
],
[
15.22320716,
17.40069326,
12.30850699
],
[
9.91280627,
1.25880251,
9.77516462
],
[
11.29920886,
2.69622664,
17.74090465
],
[
1.4093891,
9.91430419,
4.59489732
],
[
9.71099473,
8.47619582,
4.59317749
],
[
13.17019587,
11.94649262,
11.98980268
],
[
18.16459239,
9.24072371,
13.7009937
],
[
9.16641978,
14.10400653,
2.83908325
],
[
16.95790249,
17.52899606,
6.13503027
]
] |
[
true,
true,
true
] |
Ge28Sb56Te112
|
GeSb2Te4
|
A4B2C
|
[
"Ge",
"Sb",
"Te"
] |
[
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 196
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_iter_2_standard_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_2_standard_iter",
"refitted_gst_gap_22_pbe_iter_2_standard_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5489/MD_6679672251013649887665489.json
| null |
{"config-type": "iter_2", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "standard_iter", "hash": "6679672251013649887665489667459377954998629168511967167813625165315706455779316658389822703028940588146827511325193916810202420825768562445387728573125585", "id": "MD_6679672251013649887665489"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1005174004914682232623883
|
10051740049146822326238830744252992675533381574376217853547651740206885546633093444451870069346489929303112840357539060019751109842979723590136612740603625
| 2025-04-16T17:23:23
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -6,217.516183
|
[
[
-0.06963,
0.01425,
0.32169
],
[
3.19775,
0.44041,
-3.9806
],
[
0.06885,
-0.01325,
-0.32138
],
[
-3.19696,
-0.44141,
3.98028
]
] |
[
[
0.025684877490517836,
0.0035722630607582565,
-0.03170449638606916
],
[
0.0035722630607582565,
0.0005019931333194034,
-0.0041721313221170205
],
[
-0.03170449638606916,
-0.0041721313221170205,
0.041388919892883624
]
] | true
| null | null | null | null | null | 5.124914
| 2.72689
| null |
CO_5084397579405889333753278
|
508439757940588933375327813793558939842654691304555831892646652862122911366273634813465693325416267262471200968405225099696621006612406978588027884015910
|
10883041652083228389809936495369803385888503241586517923139502100541713322042679040011278127207190563931363670409088122134837517761504806582311377294882869
|
[
[
14.075827,
0,
0
],
[
0.689658,
12.767827,
0
],
[
-1.751909,
0.09463,
5.685173
]
] |
[
[
7.2337419,
6.62407037,
-0.02950605
],
[
0.08212155,
-0.04959526,
0.29041569
],
[
5.99711018,
6.50261682,
2.02816841
],
[
12.8227062,
-0.22970492,
1.9913626
]
] |
[
true,
true,
true
] |
Ge2Te2
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
52,
52
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/3406/MD_1257717826950333038483406.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 127.6, 127.6], "sub-config": "MP", "hash": "12577178269503330384834064891329118702088415508764640690502115870652210234452744412793691596841873866160539642223316801161692052361723241522164901309411928", "id": "MD_1257717826950333038483406"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1005726011361851486960454
|
10057260113618514869604542867235381115819491940954303632664328834861167193955207269053606754613060962884437139157170188905115977723608650455902960220888432
| 2025-04-16T21:56:50
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -30,884.038699
|
[
[
-0.87479,
0.16465,
0.5114
],
[
0.271,
0.38753,
-0.62108
],
[
-0.33287,
0.12777,
0.40112
],
[
-0.07625,
-0.30493,
-0.68283
],
[
0.02615,
0.47111,
-0.28716
],
[
0.1656,
0.27958,
-0.03319
],
[
-0.36017,
-0.08951,
0.03706
],
[
-0.055,
-0.56483,
-0.22986
],
[
0.03731,
-2.96263,
3.05411
],
[
-0.63251,
-0.66313,
0.33304
],
[
0.28049,
-0.17215,
-0.45903
],
[
0.51337,
-0.00062,
-0.31616
],
[
-0.43736,
-0.40081,
0.41673
],
[
-0.11155,
0.46381,
-0.48662
],
[
0.50463,
-0.67009,
0.79286
],
[
0.17147,
0.41546,
0.6952
],
[
0.12148,
-0.02254,
0.30294
],
[
0.42084,
-0.20732,
0.201
],
[
-0.58896,
0.29024,
-0.39549
],
[
0.69532,
-0.65846,
0.12454
],
[
0.53522,
0.09026,
0.43503
],
[
-0.56363,
0.61981,
-0.82299
],
[
0.06848,
0.46199,
-0.43678
],
[
-0.0934,
0.01914,
0.08282
],
[
0.73925,
-0.39353,
-0.79188
],
[
-0.76336,
0.36228,
0.57695
],
[
0.34346,
-0.95626,
0.46928
],
[
-0.3583,
0.10049,
-0.29289
],
[
0.29889,
-0.24291,
0.16033
],
[
-0.01767,
-0.22079,
0.18847
],
[
-0.42166,
0.6274,
0.10998
],
[
0.36252,
-0.0102,
-0.05363
],
[
0.36491,
0.50814,
0.64508
],
[
-0.47791,
0.09725,
-0.6084
],
[
0.11889,
2.54433,
-2.16736
],
[
-0.11135,
-0.63341,
0.83349
],
[
-0.39359,
0.24248,
-0.65133
],
[
0.17648,
0.18446,
-0.18796
],
[
0.09536,
0.23383,
0.60998
],
[
-0.23809,
0.67248,
-0.09063
],
[
0.04426,
-0.62019,
-0.38783
],
[
0.18748,
0.82148,
0.3111
],
[
-0.55765,
0.2841,
0.0468
],
[
-0.18,
-0.13302,
-0.329
],
[
0.66827,
0.22247,
-0.39351
],
[
0.41879,
-0.10903,
0.34856
],
[
-0.33936,
-0.3685,
-0.17005
],
[
-0.07245,
-0.51486,
-0.8012
],
[
-0.00591,
-0.2007,
0.14749
],
[
0.09151,
0.25003,
0.29586
],
[
0.42326,
-0.30496,
0.31567
],
[
-0.0658,
0.28962,
0.01701
],
[
-0.28043,
0.82427,
-1.07125
],
[
0.26532,
-0.63108,
0.30421
]
] |
[
[
-0.18323789857752906,
-0.03098852756735087,
-0.02836680404675298
],
[
-0.03098852756735087,
0.029772447063883822,
-0.15091449280820976
],
[
-0.02836680404675298,
-0.15091449280820976,
-0.12792059882533136
]
] | true
| null | null | null | null | null | 4.255133
| 0.802156
| null |
CO_1702462939628953126657170
|
1702462939628953126657170877391880033749410178573988774024056140395439493003950121952977667458824933375625848761507753939693722292271434408793309708196843
|
2067644023210612903740636179113682418527646986237302197893928672379801014977332033721641945312947314391605217598379208459047933893823976640323568146705415
|
[
[
13.998905,
0,
0
],
[
-6.681069,
11.571951,
0
],
[
0,
0.24475,
12.335979
]
] |
[
[
1.58786923,
-0.08758586,
1.71196249
],
[
13.35586158,
0.99862819,
4.20485414
],
[
1.91270656,
2.85062003,
-0.2048636
],
[
1.31681155,
0.41914981,
8.59027
],
[
13.2874796,
1.27377364,
10.38730141
],
[
1.88251538,
2.91688475,
6.38375811
],
[
-0.87792258,
3.87256633,
1.95630123
],
[
11.45257482,
5.02211016,
4.11306212
],
[
-0.30001888,
6.86249847,
-0.3688211
],
[
-0.79448613,
4.34395724,
8.22023997
],
[
11.08844244,
5.16811981,
10.31803488
],
[
-0.66029626,
6.86606821,
6.28930152
],
[
-3.12956141,
7.90780301,
1.98862149
],
[
-4.87329726,
8.76009294,
4.26818705
],
[
-2.88547209,
10.57534925,
-0.24332719
],
[
-3.32898204,
7.79375057,
8.18922732
],
[
-5.26734655,
8.87020977,
10.23069615
],
[
-2.81601213,
10.84253636,
6.03493363
],
[
5.99392165,
0.09220852,
2.19202945
],
[
3.82339393,
1.32694768,
3.95056027
],
[
6.29487265,
2.75873914,
-0.16459897
],
[
6.04871438,
-0.0934137,
8.2469597
],
[
4.2111181,
1.17453147,
10.17435774
],
[
6.4364958,
2.93274294,
6.03520502
],
[
3.45701458,
3.97140704,
2.10176709
],
[
2.01028073,
4.89854199,
4.18932314
],
[
4.13912865,
6.90404021,
0.21785339
],
[
3.8195941,
4.05819885,
8.32111127
],
[
1.7996881,
5.27158367,
10.13076239
],
[
4.36680195,
6.82004407,
6.13578026
],
[
1.48764955,
7.59072211,
1.95606685
],
[
-0.63786273,
8.75266994,
3.99145404
],
[
1.93803784,
10.405654,
-0.12513617
],
[
1.56340382,
7.91919041,
8.30645613
],
[
-0.53064636,
8.8444982,
10.18643466
],
[
2.07986699,
10.7643667,
5.98005086
],
[
10.66042699,
-0.13868574,
2.16174462
],
[
8.70713023,
1.1011346,
3.94016104
],
[
11.13664568,
2.77889531,
-0.14837716
],
[
10.60825338,
-0.11690263,
8.19574072
],
[
8.82681226,
1.29336655,
10.40079697
],
[
11.24436781,
2.74918595,
5.93124973
],
[
8.45664335,
3.72430428,
1.88561607
],
[
6.76417384,
4.97041539,
4.04584337
],
[
8.62575071,
6.66269267,
0.20720744
],
[
8.09768292,
3.98379424,
8.06696544
],
[
6.58112198,
5.17836025,
10.29933354
],
[
8.77070772,
6.88027444,
6.41974216
],
[
6.15188671,
7.8976292,
2.10575162
],
[
4.16314311,
8.74943654,
4.03845412
],
[
6.62258097,
10.59517373,
0.03088929
],
[
6.21160557,
7.80141175,
8.28432539
],
[
4.44552194,
8.85709209,
10.49049187
],
[
6.73642049,
10.93848579,
6.40912088
]
] |
[
true,
true,
true
] |
Te54
|
Te
|
A
|
[
"Te"
] |
[
1
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_spc_ele_cryst",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_spc_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2403/MD_1048234111509269510462403.json
| null |
{"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_ele_cryst", "hash": "10482341115092695104624036464431580998332388409744383351399034763727849966709074052587122925035349033589465704752437318101099927297656895760288257555499527", "id": "MD_1048234111509269510462403"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1005719669035808154458983
|
10057196690358081544589834344292677914640800183971819119916340648894612085356286554379302504078240310813916965550197738671387204350445901567076546419849472
| 2025-04-16T17:07:20
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -365,349.748851
|
[
[
-0.35635,
-0.24285,
0.02069
],
[
0.74048,
-0.69282,
0.3045
],
[
-0.38699,
0.76799,
0.05557
],
[
0.27214,
0.05258,
-0.03828
],
[
-0.34118,
0.13857,
-0.70138
],
[
-0.05989,
-0.20406,
0.61142
],
[
0.13884,
0.11528,
-0.24104
],
[
-0.19413,
-1.07301,
-0.6463
],
[
0.58301,
0.42709,
-0.17386
],
[
0.07508,
0.52264,
-0.44951
],
[
-0.12591,
-0.17529,
-0.58139
],
[
1.14161,
0.46552,
-0.39478
],
[
1.0085,
0.19794,
-0.06686
],
[
-0.10031,
0.45311,
0.10592
],
[
0.07478,
1.2121,
0.15858
],
[
0.33914,
0.24879,
0.15954
],
[
-0.08979,
0.45745,
0.49188
],
[
-0.23095,
0.33885,
-0.59281
],
[
-0.80069,
-0.58708,
-0.39077
],
[
-0.28713,
-0.3085,
0.23142
],
[
0.74331,
0.06702,
-0.23186
],
[
0.34319,
-0.42487,
0.44558
],
[
-0.01461,
-0.2845,
0.08525
],
[
-0.05953,
0.57974,
0.05354
],
[
-0.21668,
0.56909,
-0.6822
],
[
0.30602,
-0.32039,
-0.17378
],
[
0.37179,
-0.04559,
-0.41569
],
[
0.00252,
-1.27915,
-0.5703
],
[
1.24722,
0.10446,
-0.00252
],
[
1.05717,
0.02712,
0.69245
],
[
-0.13293,
0.53844,
0.4404
],
[
0.1589,
0.59693,
0.38181
],
[
-0.16908,
-0.3281,
-0.24523
],
[
0.09803,
-0.16,
-0.40706
],
[
0.15411,
0.07858,
-0.0166
],
[
0.50842,
-0.02909,
0.05729
],
[
0.70695,
-0.41896,
-0.29616
],
[
-0.09269,
0.60663,
-0.13517
],
[
0.20838,
0.02985,
0.04376
],
[
0.38287,
-0.22303,
-0.58038
],
[
-0.23491,
-0.03671,
0.40563
],
[
-0.12578,
-0.28138,
0.4022
],
[
0.43886,
-0.37646,
0.53681
],
[
0.13683,
-0.05459,
0.11987
],
[
0.6429,
-0.52061,
-0.39451
],
[
0.29448,
0.28917,
0.71793
],
[
0.19447,
0.15205,
0.055
],
[
-1.24807,
0.00321,
-0.12347
],
[
-0.02286,
-0.65826,
-0.06447
],
[
1.48249,
-0.08403,
0.24082
],
[
0.2387,
0.30557,
0.2695
],
[
-0.27367,
-0.16371,
0.19416
],
[
-0.23642,
-0.02858,
-0.24582
],
[
-0.62701,
0.27354,
0.53329
],
[
-0.1123,
0.92774,
-0.40264
],
[
-0.03823,
0.5768,
0.50847
],
[
-0.0419,
-0.04468,
-0.02739
],
[
-0.22188,
-0.13941,
0.30903
],
[
-1.58702,
0.33531,
0.55752
],
[
0.24084,
-0.01517,
0.01243
],
[
-0.20393,
0.02197,
-0.16718
],
[
-0.01473,
-0.74394,
-1.11104
],
[
-0.71198,
0.8929,
0.41917
],
[
1.18053,
-0.11696,
0.0365
],
[
0.26619,
-0.70659,
0.20345
],
[
-0.18766,
0.52774,
-0.17919
],
[
0.4188,
-0.58731,
-0.12632
],
[
0.24615,
0.44359,
-0.08817
],
[
-0.71011,
-0.11635,
0.22716
],
[
-0.70387,
-0.05542,
0.18805
],
[
-0.53993,
0.07167,
-0.02407
],
[
-0.00895,
-0.40052,
0.28457
],
[
-0.06021,
0.21251,
0.22035
],
[
0.64405,
-0.21668,
-0.14758
],
[
-0.71442,
-0.23737,
0.31284
],
[
0.61883,
0.39135,
0.47231
],
[
1.77382,
-1.0194,
0.33609
],
[
-0.5129,
-0.05162,
-0.13541
],
[
-0.07573,
0.06361,
-0.37216
],
[
0.52385,
-0.09877,
-0.32008
],
[
-0.21997,
-0.26345,
-0.57945
],
[
0.09449,
-0.53107,
-0.23073
],
[
-0.05326,
-0.04296,
-0.01419
],
[
-0.31738,
-0.72495,
0.64862
],
[
0.17747,
0.20804,
-0.05571
],
[
-0.35467,
1.03668,
0.00695
],
[
0.42828,
0.37711,
0.66436
],
[
0.63181,
-0.5434,
1.42682
],
[
0.52648,
-0.78962,
-0.33604
],
[
1.26639,
-0.55904,
-0.58037
],
[
-0.20888,
0.55272,
0.07773
],
[
0.60684,
0.06754,
-0.18348
],
[
-0.83484,
0.57276,
0.07812
],
[
0.77309,
0.03061,
-0.66246
],
[
-0.24949,
0.19725,
-0.76065
],
[
0.22861,
-0.3265,
0.25917
],
[
-0.71186,
-0.54314,
-0.65058
],
[
-0.35733,
1.51216,
0.04057
],
[
-0.49609,
0.03941,
0.42962
],
[
-0.06416,
-1.01259,
-0.38924
],
[
0.83809,
-0.57164,
0.61292
],
[
-0.61602,
-0.25875,
-0.51068
],
[
-0.97675,
-0.09274,
-0.04203
],
[
0.09159,
-0.37747,
0.38538
],
[
1.36716,
0.16826,
-0.34078
],
[
-0.27059,
-0.51159,
-0.37624
],
[
-0.65555,
0.86602,
-0.48917
],
[
-0.08491,
0.99188,
-0.72272
],
[
0.93324,
-1.28581,
1.06908
],
[
-0.06576,
0.38925,
-0.55561
],
[
-1.67626,
0.46767,
0.70627
],
[
0.4719,
-0.35525,
0.04108
],
[
0.66026,
0.49233,
-0.65732
],
[
0.47958,
-0.09515,
-0.72423
],
[
-0.38624,
0.40812,
0.07356
],
[
0.58199,
-0.54008,
-0.35678
],
[
0.08832,
0.09526,
0.49523
],
[
0.02408,
0.24298,
0.1563
],
[
-0.25515,
-0.06956,
-0.60172
],
[
1.44362,
0.26302,
0.51846
],
[
0.34272,
-0.02397,
0.12294
],
[
-1.27154,
-0.19412,
0.0209
],
[
-0.39813,
-0.51068,
-0.0853
],
[
0.46514,
0.05339,
0.21031
],
[
-0.12505,
-1.03854,
-0.96109
],
[
-0.01892,
-0.25728,
0.12267
],
[
-1.51899,
-0.69008,
-0.1907
],
[
-0.32422,
0.17349,
-0.20273
],
[
0.18767,
0.47618,
0.39597
],
[
0.46753,
0.16841,
-0.02487
],
[
-0.66604,
-0.71748,
0.05233
],
[
-0.1033,
-0.4813,
0.8012
],
[
0.4572,
0.07743,
-0.80129
],
[
0.10651,
-0.05343,
-0.6267
],
[
-0.11853,
0.3382,
-0.01528
],
[
0.67726,
-0.62304,
0.25933
],
[
0.29668,
-0.05486,
0.20775
],
[
-0.24493,
0.74817,
0.49995
],
[
-0.5735,
-0.76577,
0.15414
],
[
-1.21462,
-0.1677,
1.23146
],
[
-0.17619,
0.06965,
-0.12983
],
[
0.17986,
-0.18275,
0.68208
],
[
0.52934,
-0.06618,
0.06977
],
[
0.28104,
0.042,
-0.33118
],
[
-0.04319,
-1.03683,
0.13244
],
[
-0.5402,
0.80381,
-0.11578
],
[
-0.15464,
0.53035,
0.12114
],
[
0.05892,
-0.05639,
0.4059
],
[
-0.41002,
0.27927,
-0.16646
],
[
-0.11391,
0.60491,
-0.31665
],
[
-0.28942,
0.34689,
0.07538
],
[
-0.02821,
-0.07699,
0.4994
],
[
0.17736,
-0.83752,
0.50574
],
[
-1.23837,
-0.53206,
-0.24655
],
[
0.19353,
-1.00026,
-0.21849
],
[
-1.33331,
-0.36122,
0.15165
],
[
0.03249,
0.48473,
0.38545
],
[
0.18597,
0.39621,
-1.23617
],
[
-0.03132,
0.03675,
-1.06849
],
[
-0.18573,
0.17792,
1.19918
],
[
-0.67235,
-0.32354,
-0.17409
],
[
-0.23593,
0.05451,
-0.6182
],
[
-0.12375,
-0.38703,
-0.19461
],
[
-0.03799,
0.24458,
0.20138
],
[
0.01667,
-0.03731,
0.00956
],
[
0.29735,
-0.68789,
-0.5839
],
[
0.53293,
1.42751,
0.30483
],
[
-0.84062,
1.33131,
0.40303
],
[
-0.68773,
-0.12811,
-0.0261
],
[
0.2616,
-0.79104,
0.05862
],
[
0.19023,
-0.49398,
-1.02224
],
[
0.28269,
0.34738,
-0.62549
],
[
0.03071,
-0.51859,
-0.43393
],
[
0.00803,
-0.16497,
-0.26466
],
[
-0.28355,
1.39964,
0.34863
],
[
-0.71205,
0.32039,
0.16918
],
[
-0.21082,
0.34428,
0.05955
],
[
0.43853,
-0.26319,
-0.02208
],
[
0.32824,
1.12858,
0.24677
],
[
-0.28987,
0.81215,
-0.34106
],
[
0.25869,
0.43105,
-0.41765
],
[
-0.2682,
-0.92549,
0.06458
],
[
-1.02717,
-0.42042,
-0.17179
],
[
1.59114,
0.30837,
0.30046
],
[
-1.22787,
0.02037,
0.66566
],
[
-0.09584,
0.56676,
0.87659
],
[
0.21082,
-0.43952,
0.99921
],
[
0.17878,
0.54267,
-0.44589
],
[
-0.08884,
-0.58222,
0.63234
],
[
0.09845,
0.1143,
0.47342
],
[
-0.56777,
0.15936,
-0.05712
],
[
-0.19094,
-0.94352,
-0.05366
],
[
-0.41658,
0.67803,
-0.02004
],
[
0.38603,
0.19087,
0.12134
],
[
-0.39959,
-0.10655,
-0.30425
],
[
-0.22655,
-0.64464,
0.69731
],
[
0.02989,
-0.60141,
0.00047
],
[
0.07775,
0.53361,
0.1767
],
[
0.18371,
0.20758,
-0.37971
],
[
0.69509,
-0.17439,
-0.34853
],
[
0.46973,
0.60155,
0.59022
],
[
0.45976,
-1.30289,
0.46257
],
[
-0.04522,
0.15364,
-0.95978
],
[
0.43741,
-0.31632,
0.07237
],
[
0.90107,
-0.25852,
0.39278
],
[
-0.18498,
-0.40867,
0.07135
],
[
-1.06685,
0.32651,
0.08158
],
[
0.12767,
-0.32395,
0.15153
],
[
0.09406,
0.26502,
-0.6769
],
[
-0.27749,
0.00781,
0.51163
],
[
-0.26402,
0.59891,
0.16932
],
[
-0.00428,
-0.35706,
0.21943
],
[
1.16239,
0.18354,
0.66989
],
[
-0.2418,
0.64318,
-0.35082
],
[
0.0925,
-1.88334,
-0.53483
],
[
0.07498,
-0.30102,
-0.49059
],
[
-0.12065,
0.21791,
-0.49631
],
[
0.8512,
0.2018,
-0.54196
],
[
-0.12631,
-0.73823,
0.53185
],
[
-0.33752,
-0.53724,
-0.63182
],
[
0.06744,
-0.30827,
-0.76379
],
[
-0.52378,
0.52686,
-0.07567
],
[
0.54432,
0.01199,
0.05899
],
[
-0.08957,
-0.04974,
-0.47722
],
[
-1.1735,
-0.0947,
-0.33473
],
[
0.19014,
0.378,
0.37325
],
[
-0.22769,
0.16243,
-0.55054
],
[
0.0816,
-0.08099,
0.05948
],
[
-0.03874,
-0.14019,
0.23491
],
[
0.13984,
-0.47327,
-0.17051
],
[
0.32743,
-0.20852,
-0.37676
],
[
-0.27508,
-0.34131,
0.43126
],
[
0.34318,
-0.81093,
0.25648
],
[
0.05035,
0.54405,
0.47558
],
[
0.22588,
-0.23286,
0.52207
],
[
-1.37584,
0.55951,
-0.31077
],
[
-0.92107,
0.82716,
-0.27035
],
[
0.20602,
-0.79717,
0.20759
],
[
0.47316,
-0.0911,
-0.25036
],
[
-0.59741,
-0.37511,
-0.2467
],
[
-0.02256,
-0.26639,
0.21326
],
[
-0.07648,
0.09397,
-1.35655
],
[
0.60486,
0.20817,
0.64475
],
[
0.24688,
-0.48333,
0.84688
],
[
-0.27659,
0.57329,
-0.07785
],
[
-0.11083,
0.85734,
-0.29471
],
[
-0.26274,
1.29511,
0.12162
],
[
-0.19634,
0.50345,
0.08138
],
[
0.46394,
0.23284,
-0.14776
],
[
-0.35139,
0.37494,
0.12772
],
[
0.07322,
-0.25233,
0.18507
],
[
0.04949,
0.00993,
0.17508
],
[
-0.08809,
-0.01483,
0.51357
],
[
-0.02146,
1.2499,
-0.04916
],
[
-0.42298,
0.04472,
-0.33711
],
[
0.57447,
0.49084,
0.64955
],
[
-0.08631,
0.50664,
0.39617
],
[
0.40497,
0.35704,
0.35506
],
[
-0.92966,
-0.18563,
0.23581
]
] |
[
[
1.116313060814644,
0.0042015837199454445,
0.03315470591198214
],
[
0.0042015837199454445,
0.9930705399469727,
-0.024308103550275822
],
[
0.03315470591198214,
-0.024308103550275822,
0.8688924167971638
]
] | true
| null | null | null | null | null | 2.073299
| 0.79786
| null |
CO_9394303295804859970155295
|
9394303295804859970155295167737635066874305540595742444441666844208699856912065751814464611375988894957673497542652418228918836736770715709104224380042343
|
2855323704323119751160347611092877551316720300111962659656951488740768994848895555973466875278576162824209003729170551487364756061677435741070657418387731
|
[
[
17.995259,
0,
0
],
[
0,
17.995259,
0
],
[
0,
0,
23.993679
]
] |
[
[
0.08461371,
17.90209754,
23.62290468
],
[
2.64190197,
0.3222411,
2.67375961
],
[
2.9640351,
17.97659792,
8.89191348
],
[
2.82201652,
3.07682938,
5.79005864
],
[
3.11791256,
3.12503868,
12.07340333
],
[
17.93589264,
15.0429928,
2.6901473
],
[
14.03000368,
0.56582493,
15.63389734
],
[
17.9291984,
9.19685501,
3.03875146
],
[
2.66117489,
5.8282325,
2.92490145
],
[
8.82726838,
11.66400502,
8.73525875
],
[
3.12442684,
9.29933801,
12.59680144
],
[
8.79579468,
14.86890666,
12.19730669
],
[
3.54902498,
3.42766495,
17.66740962
],
[
15.08760305,
2.14262351,
0.16202931
],
[
11.89200495,
15.20129709,
20.56080737
],
[
5.87485822,
14.76500204,
2.95098258
],
[
0.10980707,
11.84829447,
6.02303726
],
[
15.16849174,
9.1377046,
11.91350945
],
[
7.48953682,
1.36495839,
17.53369285
],
[
5.92585678,
3.01264029,
2.86638087
],
[
5.86409706,
2.91102107,
9.11267932
],
[
8.66745249,
2.97373455,
6.09091538
],
[
15.67239498,
2.10557127,
21.17398983
],
[
15.33899681,
5.78691539,
8.88989801
],
[
8.97916636,
5.72510167,
2.84481055
],
[
5.78590765,
9.02118529,
9.26422339
],
[
8.65404602,
8.94328382,
5.90861141
],
[
8.81474368,
9.98740474,
18.17590766
],
[
5.92092608,
14.66199718,
20.71230346
],
[
2.78512624,
15.09019436,
23.41240813
],
[
0.26256882,
2.91740938,
20.41010307
],
[
5.97532575,
8.65170664,
15.3185964
],
[
11.88469888,
3.94781791,
14.61339818
],
[
5.73820222,
12.12090465,
12.31650729
],
[
14.73890891,
2.44145278,
2.96948171
],
[
14.84349736,
17.74199372,
3.56310932
],
[
13.24069563,
0.2038143,
18.9091065
],
[
11.96299625,
8.81107265,
8.67990533
],
[
14.85539222,
5.21878707,
23.89420121
],
[
5.90069941,
7.42655341,
18.88568867
],
[
12.00929805,
6.38338624,
11.56389756
],
[
16.3471992,
16.45090587,
18.91659253
],
[
11.25130175,
2.14091396,
17.32230854
],
[
9.04195182,
11.87859848,
2.91314455
],
[
15.33739524,
9.32172411,
17.87190775
],
[
14.71259984,
11.93060478,
8.55729763
],
[
11.99180666,
9.05785963,
2.67351968
],
[
3.20531553,
12.23920548,
9.03805897
],
[
14.04080083,
14.76300456,
22.96339042
],
[
3.19075737,
12.09610718,
14.75760019
],
[
10.66260485,
12.17580818,
13.84459272
],
[
12.01840365,
2.83482914,
3.20884265
],
[
16.23949757,
17.2755926,
16.46271099
],
[
0.10397661,
9.43516623,
17.59789993
],
[
2.78917517,
5.78250655,
14.74629917
],
[
6.04471547,
8.50391157,
23.89609671
],
[
0.24693094,
9.01044212,
15.07309308
],
[
0.18830239,
3.03777967,
9.167025
],
[
0.16539443,
0.16888551,
12.04950563
],
[
10.6217916,
15.52859486,
15.90768921
],
[
8.96718152,
3.06871352,
23.83440896
],
[
3.16347656,
8.99187102,
23.98991199
],
[
0.12684858,
9.38409568,
9.03366813
],
[
2.65003583,
9.01958372,
6.34438461
],
[
17.9349029,
6.46260137,
11.85899581
],
[
8.64395068,
6.91435436,
15.25930802
],
[
11.63780392,
13.5083931,
10.42220633
],
[
6.25621375,
11.44349112,
0.01691554
],
[
2.93770804,
0.32125136,
19.82679274
],
[
14.93149417,
5.89377124,
6.04698296
],
[
14.76500204,
9.04443517,
5.81170094
],
[
5.46298273,
2.94490614,
15.2628111
],
[
12.34359598,
7.74159641,
20.69049321
],
[
5.88774283,
17.7974911,
23.63670104
],
[
9.14722409,
17.86889629,
2.95112654
],
[
8.8063399,
17.68219548,
8.95720028
],
[
5.64730817,
0.16408077,
12.19869832
],
[
6.73650721,
8.63497105,
21.26360622
],
[
8.85998376,
14.87299159,
5.9826559
],
[
5.81151491,
5.71997303,
23.84539806
],
[
5.98130018,
8.96750544,
3.03536835
],
[
8.82764628,
9.09996854,
0.03215153
],
[
5.77354491,
6.17602687,
5.86628656
],
[
6.13163257,
6.16501378,
11.85050205
],
[
9.09104289,
9.10511518,
12.11810355
],
[
5.15555173,
2.21217518,
20.02999521
],
[
2.79545551,
15.10300699,
5.85297007
],
[
9.05269499,
14.99980418,
23.50149666
],
[
0.31621269,
9.36710816,
20.44669343
],
[
0.03244545,
15.34090431,
11.65389785
],
[
9.00056273,
3.54463414,
17.31350285
],
[
2.86797641,
12.00699466,
3.12592049
],
[
6.10665515,
14.77529533,
9.00852276
],
[
6.4139062,
15.9938083,
16.16180626
],
[
11.92400052,
6.01457341,
5.89030423
],
[
12.78870871,
3.3864918,
21.03209121
],
[
3.8738754,
14.91819568,
17.70320819
],
[
12.23429277,
9.72076898,
15.32109174
],
[
3.51181078,
6.23958613,
17.58950214
],
[
3.48913676,
11.97069822,
21.02849216
],
[
12.27129103,
17.54240831,
11.0065004
],
[
9.11065772,
5.91261227,
8.86991127
],
[
14.9978067,
2.84208123,
5.98059245
],
[
14.7973935,
3.12410293,
12.19399556
],
[
0.4471282,
15.1093953,
14.56800214
],
[
0.30269825,
12.43090897,
17.83119047
],
[
13.84339284,
11.87330788,
19.18889679
],
[
13.76559934,
15.17759734,
9.57904445
],
[
5.92517296,
0.02639904,
5.63784274
],
[
14.99260607,
8.6613161,
2.82892674
],
[
15.73030372,
14.973891,
14.77369995
],
[
12.18610147,
17.7959975,
0.421329
],
[
12.12140851,
6.36992579,
23.86680043
],
[
8.90243458,
17.9668085,
6.05391713
],
[
10.67860263,
5.28880662,
20.50970083
],
[
17.73589333,
5.93670793,
5.86902184
],
[
6.45551124,
13.55289538,
17.79719143
],
[
0.66438496,
15.44639252,
17.67499162
],
[
14.81569468,
5.55276108,
2.99529891
],
[
17.66679154,
17.79540365,
5.96996325
],
[
-0.01565588,
5.89913382,
20.47879698
],
[
0.64086516,
12.14800551,
14.82029568
],
[
2.99563478,
18.01579159,
23.83580059
],
[
2.82376206,
3.02491306,
2.80956384
],
[
17.90229549,
17.90310528,
3.04642944
],
[
17.84739196,
2.77494092,
23.79160424
],
[
3.13731145,
0.3158168,
5.99162954
],
[
3.11807452,
2.95221222,
9.03623545
],
[
0.02940425,
17.87280126,
8.92799997
],
[
17.8828966,
2.84346687,
6.04172834
],
[
2.9670583,
0.30406589,
11.89141127
],
[
14.65839812,
6.54134863,
14.83699528
],
[
17.74940777,
6.25477413,
14.86458801
],
[
0.05400377,
3.33799458,
12.38330569
],
[
15.1838057,
15.03899785,
3.26167673
],
[
6.07510946,
5.30016163,
20.83519908
],
[
14.55330581,
5.86728222,
21.04850289
],
[
8.51737203,
6.56251105,
18.06210564
],
[
3.04578756,
6.0795183,
23.8907941
],
[
3.12358107,
8.90095897,
2.82719919
],
[
17.93510085,
6.02628832,
2.79670322
],
[
17.94570006,
9.00452168,
23.6159945
],
[
2.78606199,
6.02596441,
5.83483085
],
[
3.00601804,
9.02638592,
9.41547954
],
[
0.11810288,
6.38838893,
8.9130759
],
[
17.89930828,
8.93025525,
5.86527883
],
[
3.07083696,
6.00341635,
11.9566021
],
[
2.99658852,
12.11840331,
11.83560198
],
[
3.23401797,
8.85197587,
15.36610389
],
[
0.14952261,
9.32661883,
12.13389139
],
[
7.74145245,
0.46067863,
14.78648858
],
[
11.918404,
3.41334073,
11.80119504
],
[
6.43485268,
17.78550626,
20.7797017
],
[
0.06485491,
14.7693029,
5.93514842
],
[
8.96192691,
4.17459417,
14.50269135
],
[
3.32795322,
5.73127405,
20.51649105
],
[
8.64202519,
11.65189421,
5.79041855
],
[
6.00804113,
9.95540917,
18.10939718
],
[
4.8030246,
0.06157978,
17.68869201
],
[
0.52447182,
5.71282891,
17.51130674
],
[
11.96909664,
12.03589504,
3.38116525
],
[
3.19378057,
11.97080619,
17.99079643
],
[
12.06819653,
16.69630722,
7.30482758
],
[
15.23100727,
11.95930722,
5.81573188
],
[
17.55899994,
5.97721525,
23.63000681
],
[
14.72879558,
12.01969931,
2.87393888
],
[
3.15510876,
11.84980607,
23.98640892
],
[
3.26097487,
14.78089185,
20.64768848
],
[
9.33626428,
0.07908916,
23.85158843
],
[
8.90860695,
3.01978441,
2.83382145
],
[
5.87521813,
0.09863201,
2.8981485
],
[
5.7667427,
2.68275121,
0.14564163
],
[
8.80750959,
2.99995364,
9.03400404
],
[
5.94788298,
17.93200566,
9.18538016
],
[
5.84775736,
2.81010365,
5.89018426
],
[
9.49834758,
17.600497,
11.9327044
],
[
9.10684273,
9.94491793,
15.07009387
],
[
9.47167861,
9.25505168,
20.86711068
],
[
5.9884083,
2.86961398,
11.93551166
],
[
9.4257907,
11.8906913,
0.12512704
],
[
2.52194557,
2.66954269,
22.00249157
],
[
8.96608381,
12.06060253,
11.59590512
],
[
9.29388545,
6.14876406,
23.69560553
],
[
8.78976626,
8.77411039,
2.86062239
],
[
6.22061913,
5.91254029,
2.78105935
],
[
8.86054162,
5.75418201,
5.5499539
],
[
8.89079165,
8.94767466,
8.57694845
],
[
5.79760457,
5.80228334,
9.03885077
],
[
5.8665984,
9.246252,
5.92454321
],
[
9.1240282,
5.88250621,
11.66159982
],
[
11.030194,
1.1053048,
20.0717922
],
[
13.99179974,
11.97080619,
11.61030133
],
[
6.09463432,
8.95845382,
12.14951128
],
[
11.98349285,
9.27637606,
11.44999956
],
[
3.45384806,
8.98400709,
20.90338912
],
[
15.35530052,
9.96503663,
20.52570462
],
[
11.9426976,
9.65265693,
18.21499336
],
[
0.48653782,
12.15140661,
20.88539386
],
[
12.03209804,
14.86579348,
0.89976296
],
[
11.57500047,
2.99568876,
6.00473009
],
[
15.12699467,
9.34509996,
14.65629888
],
[
2.90155556,
15.25069408,
8.86470464
],
[
2.95845657,
14.95679551,
2.9581087
],
[
8.54119775,
16.92810415,
17.95530977
],
[
5.90001559,
11.82290316,
9.06308438
],
[
15.28200583,
12.64429676,
16.18930302
],
[
12.11430039,
11.68869452,
8.01026574
],
[
14.95400624,
9.18692163,
8.83231318
],
[
9.09167272,
14.64549552,
9.10788058
],
[
8.30967075,
14.03070549,
14.66349698
],
[
6.14912396,
11.86889904,
2.96070002
],
[
1.25263198,
2.12844324,
17.99780258
],
[
11.63999935,
5.97379615,
2.73523142
],
[
15.15190011,
12.11699968,
23.93839756
],
[
11.54590214,
7.15198175,
14.85350293
],
[
5.6562878,
5.88909247,
15.4001989
],
[
15.02960433,
6.55340545,
17.99761063
],
[
5.72362606,
14.62620461,
5.89817416
],
[
14.90199994,
9.0154628,
23.71360079
],
[
15.22650845,
3.1306532,
9.19353801
],
[
14.83939444,
0.223951,
13.00320638
],
[
12.10569865,
17.82649946,
3.37195168
],
[
11.6231018,
14.65569883,
5.28019296
],
[
11.33049889,
0.57507449,
15.11261067
],
[
14.97290127,
17.71699831,
6.53427058
],
[
3.66651603,
14.80329595,
14.68420353
],
[
13.01449522,
15.30379809,
18.11621139
],
[
0.42380634,
0.12497707,
15.03148804
],
[
17.86250797,
17.97150526,
20.79580146
],
[
11.96940256,
9.61337328,
23.85789877
],
[
11.97789632,
3.24290763,
0.05393779
],
[
8.58267682,
3.10025921,
20.35959638
],
[
12.18070289,
12.84220861,
21.53739809
],
[
14.81060202,
3.13263268,
15.11299457
],
[
12.07550261,
5.85526138,
8.75692504
],
[
6.20370358,
14.78990748,
12.00029459
],
[
0.21804855,
14.91700799,
23.84858922
],
[
2.59847941,
3.11883032,
14.82749378
],
[
14.81850194,
6.32178847,
11.72359948
],
[
0.20510996,
11.93650723,
0.07390053
],
[
14.98740544,
2.42874813,
18.54140337
],
[
9.13201809,
15.59710281,
20.90240538
],
[
10.7664015,
12.66079841,
16.69710524
],
[
11.75740042,
9.19226622,
5.4626409
],
[
6.71163776,
11.6231018,
21.0348025
],
[
17.94490827,
11.89380448,
3.18604865
],
[
17.47730146,
2.68469469,
2.81923329
],
[
12.3453955,
1.2180271,
8.82624278
],
[
11.68820864,
4.91184193,
17.85489623
],
[
15.44930775,
14.40840799,
11.8784067
],
[
0.0820044,
12.31039472,
8.80152929
],
[
3.08924611,
11.99380413,
6.04911839
],
[
11.99330027,
14.73640757,
13.29859256
],
[
9.26041427,
12.28820657,
19.23280523
],
[
14.35580784,
17.48660501,
21.34811196
],
[
15.77009124,
13.8761982,
19.83300711
],
[
8.79782814,
14.70660742,
2.82983849
],
[
15.25209771,
17.2945956,
0.40498931
],
[
6.23717476,
14.7249086,
23.66199038
]
] |
[
true,
true,
true
] |
Ge57Sb58Te144
|
Ge57Sb58Te144
|
A144B58C57
|
[
"Ge",
"Sb",
"Te"
] |
[
0.22007722007722008,
0.22393822393822393,
0.555984555984556
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 259
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_iter_6_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_6_domain_iter",
"refitted_gst_gap_22_pbe_iter_6_domain_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/7260/MD_1057290221184418333197260.json
| null |
{"config-type": "iter_6", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "1057290221184418333197260614603594119940519671005228673365061919895298827180564730675165008579538344567663360154936464377008539690825663614781023109954221", "id": "MD_1057290221184418333197260"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1005624792713236567290374
|
10056247927132365672903743250436567341202951974308934133121959459873794097734412359878217990032663701739391622319220504137039618335036579283968245342215276
| 2025-04-16T21:12:44
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -253,036.548899
|
[
[
0.78024,
0.01534,
0.6483
],
[
-0.03408,
0.87212,
-0.37798
],
[
-0.37099,
-0.3662,
-0.27133
],
[
-0.74669,
0.30939,
0.49797
],
[
0.4766,
-0.63395,
-0.70673
],
[
-0.87213,
1.6443,
0.73331
],
[
0.0346,
0.50893,
0.56388
],
[
-0.18523,
-0.11778,
-0.19405
],
[
0.14142,
-0.46598,
-0.08036
],
[
1.38187,
-0.60436,
-0.72788
],
[
0.34371,
-0.14997,
0.05726
],
[
0.18619,
0.71392,
0.6019
],
[
1.07353,
0.04594,
0.07003
],
[
-0.47287,
-0.6309,
-0.56326
],
[
0.37994,
0.30298,
1.11082
],
[
-0.14241,
-0.10529,
-0.33733
],
[
0.36901,
-0.19679,
-0.11275
],
[
0.41833,
-0.04701,
-0.82155
],
[
-0.04333,
0.36748,
0.64476
],
[
0.69065,
0.60257,
0.07681
],
[
-1.55286,
-0.50895,
0.36054
],
[
0.4242,
-0.31001,
0.30798
],
[
0.12663,
-0.33843,
0.35572
],
[
1.29888,
-1.26236,
0.16368
],
[
-0.11671,
-0.19458,
-0.23678
],
[
-0.01401,
0.41646,
0.10402
],
[
-0.0356,
-0.73747,
-1.03541
],
[
1.58844,
0.00326,
-0.07586
],
[
-0.47002,
2.45433,
0.60212
],
[
0.05587,
-0.2089,
-0.43709
],
[
-0.57561,
-0.12273,
-0.39636
],
[
0.21893,
-0.01447,
-0.12525
],
[
0.09424,
-0.68663,
-0.6156
],
[
-0.27687,
0.45587,
-0.24397
],
[
-0.17692,
0.65108,
-0.15021
],
[
-2.52872,
-0.58573,
0.98781
],
[
0.10333,
-0.14325,
0.62381
],
[
-0.62336,
-0.02544,
-0.14702
],
[
0.25658,
0.25442,
0.39373
],
[
1.38327,
0.20747,
-1.09015
],
[
-0.61467,
0.35982,
-0.30003
],
[
-0.62679,
-0.16177,
-0.41618
],
[
0.3239,
-0.03647,
-0.10575
],
[
0.74411,
-0.45225,
-0.60502
],
[
0.00603,
0.23526,
0.43363
],
[
0.12776,
-0.11172,
0.11089
],
[
-0.20369,
-0.21523,
0.19703
],
[
0.03838,
-0.62083,
-0.72527
],
[
0.47347,
0.32023,
-0.03832
],
[
-0.87104,
0.48289,
-0.40851
],
[
0.14083,
-0.84022,
0.17791
],
[
0.79511,
0.0941,
-0.50206
],
[
-1.79495,
-0.15325,
1.44281
],
[
-0.08551,
-0.43309,
0.13888
],
[
-1.28875,
-0.31281,
0.07406
],
[
-0.10546,
0.47839,
0.06336
],
[
-0.1633,
0.72237,
0.17029
],
[
-0.30591,
0.48574,
-0.30131
],
[
-0.21855,
0.67425,
0.14426
],
[
0.2498,
0.03081,
0.14601
],
[
0.08096,
0.78602,
-0.08871
],
[
0.69548,
-0.21597,
-0.02003
],
[
0.51022,
-0.30538,
0.56755
],
[
0.48537,
-0.08788,
0.10054
],
[
0.28087,
-0.41581,
0.12011
],
[
0.03905,
1.2327,
1.23282
],
[
-0.29647,
1.32,
0.51642
],
[
-0.93602,
-0.40638,
-0.17539
],
[
0.955,
-0.46008,
0.66259
],
[
0.82391,
-0.32226,
0.34217
],
[
-0.40449,
-0.04014,
0.00175
],
[
-0.14496,
0.4519,
-0.42001
],
[
0.58177,
0.36193,
0.94995
],
[
0.30315,
-0.12957,
0.4299
],
[
-1.12437,
0.3139,
0.50923
],
[
-0.13931,
-0.45427,
-0.71238
],
[
-0.41188,
-0.26353,
0.4729
],
[
0.75929,
-0.0359,
-0.12968
],
[
0.0129,
0.39227,
-0.39012
],
[
1.41312,
-0.12097,
1.5039
],
[
0.0758,
-0.78453,
-0.48862
],
[
0.10286,
0.12839,
-0.88066
],
[
0.85712,
0.76089,
-1.08624
],
[
0.17271,
-0.16602,
-0.15942
],
[
0.13684,
-0.89708,
-1.58885
],
[
-1.10397,
-0.19671,
-2.18506
],
[
0.95018,
-0.90854,
-0.44243
],
[
-0.78393,
-0.22195,
0.95895
],
[
0.11532,
-0.13978,
0.25764
],
[
1.34008,
0.17412,
0.23715
],
[
1.18312,
-0.43736,
0.98269
],
[
-0.80094,
-0.16401,
0.04333
],
[
0.86952,
0.21995,
-1.03573
],
[
0.72416,
0.30193,
-1.39781
],
[
-0.00788,
-0.82308,
-0.01846
],
[
-0.50173,
0.15563,
-0.21736
],
[
0.47689,
-0.21864,
0.58616
],
[
0.24622,
1.12956,
0.78775
],
[
-0.5955,
-0.00743,
0.18846
],
[
0.37735,
0.55782,
-0.65185
],
[
0.73994,
-0.43761,
-0.76688
],
[
-0.62374,
0.29705,
0.14068
],
[
-0.58665,
-0.09569,
-0.34351
],
[
0.61266,
0.06873,
0.3764
],
[
-0.29795,
-0.35188,
0.39582
],
[
0.71073,
-0.50063,
0.45217
],
[
0.33891,
-0.1152,
0.0648
],
[
0.71986,
0.28268,
1.04499
],
[
-0.41883,
-0.431,
-0.4312
],
[
0.03319,
-0.40185,
0.26972
],
[
-1.30623,
-0.13284,
0.08388
],
[
-0.26716,
0.45187,
0.55087
],
[
0.34573,
0.6124,
0.60213
],
[
0.38639,
0.48905,
-0.92057
],
[
0.3553,
0.38202,
-0.19117
],
[
-0.36781,
-0.80733,
-0.26349
],
[
0.52445,
-0.6024,
-0.87075
],
[
0.58735,
-0.7357,
-0.32784
],
[
-0.28187,
-1.31705,
0.23847
],
[
-1.41295,
-0.53072,
0.92595
],
[
-1.61798,
0.28473,
-0.27261
],
[
-0.87052,
0.14617,
-1.0807
],
[
-0.2739,
-0.17126,
-0.41517
],
[
-0.68851,
-0.9332,
0.02006
],
[
-0.72076,
0.24999,
0.96687
],
[
-0.15824,
0.83943,
-0.43046
],
[
0.15678,
0.49803,
-0.80697
],
[
1.68748,
1.05095,
-0.83384
],
[
-0.07675,
-0.11455,
-0.44343
],
[
-0.04438,
-0.23822,
0.09107
],
[
-1.27042,
0.59965,
-1.25534
],
[
0.48546,
0.01003,
0.48726
],
[
0.4048,
-1.8893,
0.69656
],
[
0.35599,
-0.18281,
0.16734
],
[
-0.16245,
1.28617,
0.09482
],
[
-0.38605,
-0.02757,
-0.19957
],
[
-0.10901,
-0.26713,
-0.00033
],
[
-0.71649,
-0.54363,
0.95484
],
[
0.09205,
0.33088,
0.41012
],
[
0.02298,
0.69627,
-0.04648
],
[
-1.66558,
-0.81333,
-0.01332
],
[
0.62089,
-0.40186,
1.03132
],
[
0.48355,
-0.26927,
-0.06215
],
[
0.48294,
0.13601,
0.42675
],
[
0.52338,
-0.4164,
0.75238
],
[
-0.56433,
-1.55315,
-0.8352
],
[
0.03252,
0.2613,
0.05044
],
[
-1.31637,
0.85445,
-0.63053
],
[
0.22733,
0.07051,
0.64585
],
[
0.61403,
-0.45711,
-0.33742
],
[
-0.33561,
-0.06726,
-0.65285
],
[
0.87032,
0.47185,
-0.64997
],
[
0.38095,
-0.16435,
0.21807
],
[
-0.70438,
-0.09902,
1.43314
],
[
0.79899,
-0.31789,
-0.27825
],
[
-0.77846,
-0.27728,
0.26307
],
[
-0.6177,
0.14401,
-0.05407
],
[
-0.57059,
0.1658,
-0.03808
],
[
-0.04285,
0.19392,
-0.61864
],
[
-0.01825,
0.72515,
0.73846
],
[
0.18481,
1.02065,
-1.32492
],
[
-0.36877,
-0.00954,
-0.27296
],
[
0.50255,
0.10611,
0.35227
],
[
-0.6207,
0.28124,
-0.07659
],
[
-0.34568,
-0.29337,
0.38465
],
[
0.25054,
-0.16556,
-0.70007
],
[
0.10416,
-0.41982,
0.88382
],
[
-0.53997,
-0.25116,
1.07077
],
[
-0.14702,
0.44577,
0.17275
],
[
0.31642,
-0.7201,
-0.0044
],
[
0.20301,
0.21193,
0.16951
],
[
-0.57705,
0.51572,
0.59153
],
[
0.13041,
-0.21118,
0.29641
],
[
0.36449,
1.29926,
0.11277
],
[
0.03169,
-0.54511,
-0.96587
],
[
-0.33774,
0.82188,
-0.4305
]
] |
[
[
0.6234998965427467,
-0.047407199633202064,
0.0918259381590642
],
[
-0.047407199633202064,
0.7213861286023415,
0.0016331160739246162
],
[
0.0918259381590642,
0.0016331160739246162,
0.7028725676313031
]
] | true
| null | null | null | null | null | 2.777278
| 0.951653
| null |
CO_6372036081837448329988958
|
6372036081837448329988958654830469308343664721404724888385734501988002867648330608436619346279162678585354609217281463710072147552264733942261672635616343
|
8643447806963705240293836526723613865800946895977828290597695798405596547396615252561877047084898266155141857746571887755158601297113318656646528976374740
|
[
[
16.938468,
0,
0
],
[
0,
14.669138,
0
],
[
0,
0,
20.855019
]
] |
[
[
0.33939608,
14.36629365,
17.79020712
],
[
0.28426137,
2.28219515,
5.02987605
],
[
0.47798663,
14.65599445,
8.95401899
],
[
15.37389559,
1.20439491,
12.45989367
],
[
2.91458525,
3.58861391,
17.97129125
],
[
2.17002101,
2.73796527,
8.19431236
],
[
2.63452462,
7.76833541,
0.62894566
],
[
1.038904,
9.6093269,
6.23715224
],
[
2.08812352,
11.56419491,
13.45159153
],
[
0.22602692,
12.48150011,
1.68062256
],
[
2.36608378,
13.23669667,
4.86808281
],
[
6.86588943,
0.58661883,
1.00393976
],
[
4.31380434,
1.5872154,
16.9838061
],
[
4.64705176,
14.38889879,
8.51937954
],
[
4.70410052,
4.37391155,
0.77966489
],
[
6.71242691,
6.02335343,
5.53663215
],
[
4.71785455,
7.38988632,
18.69110223
],
[
4.16862473,
11.97849537,
1.89013208
],
[
6.90362834,
10.59949371,
18.25669218
],
[
6.86661779,
10.21950436,
9.32899223
],
[
11.49490172,
1.38073261,
1.49932988
],
[
8.93688816,
14.52329743,
8.62874326
],
[
5.95392232,
2.97720424,
14.82950349
],
[
10.99320124,
6.60620229,
5.09519397
],
[
11.06579951,
3.87036405,
9.04880505
],
[
10.71019332,
5.82125672,
14.22070378
],
[
11.06659562,
8.73652786,
1.62900639
],
[
8.41601333,
7.06776672,
18.89149811
],
[
9.83349209,
8.85320618,
5.06464136
],
[
9.14020059,
7.60936596,
9.06129721
],
[
11.24050287,
13.32120558,
5.46628818
],
[
9.81362327,
13.63550653,
14.86700081
],
[
13.06880723,
14.67920103,
18.81400086
],
[
14.12510703,
13.68479483,
8.75739787
],
[
13.29649412,
4.66528463,
1.28552423
],
[
15.33349734,
4.51753708,
18.09750582
],
[
15.2562918,
6.22424728,
4.93210772
],
[
14.97260634,
3.40140637,
8.78874296
],
[
12.93609433,
7.22035509,
18.66899591
],
[
13.22950248,
7.31037959,
8.99950378
],
[
13.01839835,
9.50563076,
15.48339176
],
[
15.73670063,
11.11520193,
18.43249999
],
[
15.31090143,
13.34400142,
5.17098111
],
[
15.13440259,
11.20920177,
9.18870052
],
[
15.24450263,
13.27929585,
15.0022039
],
[
8.5773353,
5.23067722,
11.9935963
],
[
4.14228541,
6.99009363,
2.9341969
],
[
12.87530217,
5.33908215,
16.92570402
],
[
2.54588562,
0.96484788,
1.22621255
],
[
0.93854357,
4.84822345,
1.38883999
],
[
2.43644618,
5.99486596,
5.24293092
],
[
0.27265852,
4.6903982,
12.63349084
],
[
0.76732954,
7.73600463,
18.40549274
],
[
0.86279474,
6.9285566,
9.17883609
],
[
3.23165643,
11.1742012,
18.39909025
],
[
2.90963922,
10.60630019,
8.94377917
],
[
4.84238617,
2.08077322,
5.11300415
],
[
3.30725282,
2.67478529,
13.81619983
],
[
7.73650975,
2.3404463,
17.70910195
],
[
6.63284999,
4.36158947,
9.57562368
],
[
5.27443567,
7.48592517,
13.8380976
],
[
6.12203661,
8.327787,
1.83217598
],
[
3.56984988,
8.44170752,
11.28020866
],
[
6.69821554,
13.39789583,
5.20743568
],
[
5.80735375,
1.63861606,
12.18800678
],
[
8.87711231,
-0.25474425,
18.70709803
],
[
10.73140028,
3.4551541,
17.80499333
],
[
9.07278549,
10.06480363,
15.26370499
],
[
8.77853043,
12.15669606,
1.75215528
],
[
10.91110049,
10.74659583,
18.88019469
],
[
11.53169208,
11.0327027,
9.0662607
],
[
15.56030343,
1.22560648,
0.95224017
],
[
13.14780825,
2.31264828,
4.77946983
],
[
12.58250382,
2.65320699,
14.53530174
],
[
14.43579241,
5.81527171,
14.22539616
],
[
15.58159508,
8.503934,
1.56231204
],
[
14.2674918,
9.24936092,
4.9931295
],
[
7.10797402,
9.59367493,
6.68230262
],
[
15.79400347,
8.21814986,
7.3971084
],
[
15.34010334,
10.94709361,
2.96819058
],
[
4.32766,
14.19560356,
13.35960004
],
[
4.62032285,
8.94205715,
5.11490196
],
[
8.78039366,
2.39706917,
5.4559858
],
[
7.34009878,
12.49179785,
14.06120459
],
[
9.21940487,
4.97044671,
1.70287487
],
[
13.3576928,
12.12009656,
1.68131078
],
[
2.26738333,
1.01281596,
6.36443042
],
[
2.43519273,
0.49814926,
15.4867077
],
[
0.54286096,
14.22410569,
13.2546993
],
[
16.8194922,
2.27827849,
10.42890679
],
[
0.06519616,
14.80849481,
3.10756467
],
[
0.97209868,
2.46376974,
20.19889925
],
[
17.02209322,
4.58724482,
7.24288553
],
[
0.65536627,
5.00723691,
17.36280436
],
[
15.95459709,
3.42063761,
14.81200613
],
[
3.04643429,
5.45373613,
11.04121014
],
[
2.7114422,
3.48174924,
3.08656367
],
[
2.8503207,
5.36371163,
19.92390497
],
[
3.18197591,
7.89346316,
7.41030963
],
[
1.98515457,
8.442573,
13.88310273
],
[
15.95739193,
7.83330502,
12.75480449
],
[
0.69136051,
9.6877041,
10.49120073
],
[
1.00216446,
7.76994902,
3.49444613
],
[
0.48516854,
9.89697403,
20.55839806
],
[
0.53351093,
12.41280454,
6.73481556
],
[
0.51001727,
12.04129395,
16.30678962
],
[
2.54690193,
13.371198,
10.16219195
],
[
4.22809569,
2.09306596,
9.71752123
],
[
2.29119881,
10.99500301,
3.48262133
],
[
2.57706934,
13.30549493,
20.38769973
],
[
7.04140584,
1.3505582,
7.27969464
],
[
6.65385369,
0.32123945,
15.75999187
],
[
6.04635554,
12.64570644,
10.04669685
],
[
5.8183807,
4.78259373,
12.601103
],
[
4.64581525,
14.36730582,
3.20061977
],
[
5.04740939,
2.09066022,
20.31330988
],
[
4.44416279,
4.79755625,
7.30862055
],
[
5.73404406,
4.82849346,
17.99729746
],
[
6.09264837,
7.7793226,
9.14150561
],
[
7.07609582,
4.01673271,
3.38885717
],
[
7.17169654,
5.63352109,
20.74600982
],
[
6.89473565,
8.21980747,
17.06730959
],
[
3.46710114,
5.16001598,
15.54230718
],
[
5.43099793,
10.68769924,
12.52940344
],
[
5.02930216,
9.65541733,
20.19570843
],
[
4.6494062,
11.68300025,
6.70972697
],
[
5.11682323,
11.81550658,
16.61429687
],
[
2.80211382,
8.00280691,
16.8180087
],
[
9.03272601,
13.07670039,
11.76450391
],
[
6.60835697,
10.87829535,
3.43204791
],
[
6.94072359,
12.80470523,
20.70340301
],
[
10.99819809,
1.15469587,
6.79579564
],
[
11.21109769,
1.01196515,
16.7237023
],
[
10.14349993,
0.90926652,
12.84819327
],
[
8.79513012,
2.22030606,
10.26160782
],
[
9.17338305,
14.43529727,
3.5583042
],
[
9.04514191,
2.27493393,
20.71639569
],
[
9.17253613,
5.571676,
6.75936192
],
[
7.53355303,
5.38797439,
15.4760925
],
[
9.39382028,
2.96196301,
14.86260041
],
[
11.32649947,
6.52072522,
10.49070021
],
[
11.22839187,
3.71283217,
3.1579504
],
[
11.00260209,
6.07315515,
20.36690728
],
[
11.23569235,
8.66048305,
7.30332338
],
[
10.75140461,
8.27046,
16.83179386
],
[
8.59505294,
8.05012955,
13.40510569
],
[
9.27435326,
9.92736848,
10.68129423
],
[
9.00201657,
7.15255434,
3.33525977
],
[
8.74751609,
9.41161626,
20.35771022
],
[
8.86264686,
12.30149512,
6.99631664
],
[
9.05486459,
12.10819989,
17.27969711
],
[
11.13480683,
11.27619572,
13.96260206
],
[
11.52039412,
13.89849484,
9.89141038
],
[
11.32660111,
10.8507027,
3.2367198
],
[
10.8211064,
13.53270521,
20.69779301
],
[
15.37919733,
1.12616439,
6.63938299
],
[
15.19890427,
0.8751461,
16.73511
],
[
13.4196029,
13.35340434,
13.0856068
],
[
12.93380764,
2.02573461,
10.3684898
],
[
13.27379657,
-0.10839026,
3.18045296
],
[
13.16279879,
2.26557502,
20.5913907
],
[
13.33589299,
5.09343277,
6.83400203
],
[
12.25389754,
4.28142263,
12.33409619
],
[
15.3801967,
5.64912905,
10.47199326
],
[
15.51440018,
3.84403294,
2.94408218
],
[
15.22939352,
5.97905263,
20.52211033
],
[
15.14849539,
8.06559082,
16.47790505
],
[
12.48400662,
7.95756729,
13.14679543
],
[
13.54140743,
9.64359401,
10.6437969
],
[
13.09060704,
7.34636299,
3.02185054
],
[
13.24379854,
9.44617675,
20.47900301
],
[
13.64070073,
11.63220103,
6.56211515
],
[
13.30689434,
12.21729427,
17.08370164
],
[
15.41869784,
10.1191968,
14.14220548
],
[
15.6683031,
13.46430302,
11.1016897
],
[
15.51949866,
13.1565005,
20.35969144
]
] |
[
true,
true,
true
] |
Ge48Sb32Te96
|
Ge3Sb2Te6
|
A6B3C2
|
[
"Ge",
"Sb",
"Te"
] |
[
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 176
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_iter_4_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_4_domain_iter",
"refitted_gst_gap_22_pbe_iter_4_domain_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/0976/MD_4651786350921765118690976.json
| null |
{"config-type": "iter_4", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "4651786350921765118690976294906967140170477589536556447242474190474489977762961587164174502037692940657821421909763966218330694022190583058738276212276820", "id": "MD_4651786350921765118690976"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 refitted. ColabFit, 2023. https://doi.org/10.60732/164f9a70
Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 refitted. ColabFit, 2023. https://doi.org/10.60732/164f9a70This 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_jy3ylaf48xg3_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
GST GAP 22 refitted
Description
The training dataset for GST_GAP_22, recalculated using the PBE functional. GST-GAP-22 contains configurations of phase-change materials on the quasi-binary GeTe-Sb2Te3 (GST) line of chemical compositions. Data was used for training a machine learning interatomic potential to simulate a range of germanium-antimony-tellurium compositions under realistic device conditions.
Dataset authors
Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringer
Publication
https://doi.org/10.1038/s41928-023-01030-x
Original data link
https://doi.org/10.5281/zenodo.8208202
License
CC-BY-4.0
Number of unique molecular configurations
2690
Number of atoms
341004
Elements included
Ge, Sb, Te
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 17
Size of downloaded dataset files:
12 MB
Size of the auto-converted Parquet files:
12 MB
Number of rows:
2,693