chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Ge72Sb48Te144 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 264 | [
[
16.758547,
0,
0
],
[
0,
14.513336,
0
],
[
0,
0,
30.787433
]
]
| [
[
15.75410673,
0.4904927,
7.38950731
],
[
0.4487101,
3.0023593,
4.74597516
],
[
2.35353682,
5.14532593,
9.38881242
],
[
0.66807948,
14.13719387,
16.15228806
],
[
0.07373761,
4.40844032,
12.45881209
],
[
0.04982316,
0.03924406,
12.67678711
],
[
2.22333967,
3.5297304,
16.53238971
],
[
16.86419288,
14.00590623,
26.21870109
],
[
2.28261465,
0.49982478,
23.1200999
],
[
2.0429004,
2.88072304,
27.16689245
],
[
0.62856282,
10.16519859,
0.16908458
],
[
-0.10328293,
9.7511186,
9.91392288
],
[
16.87939288,
11.30269581,
3.04724776
],
[
-0.22897203,
9.18093317,
19.78871492
],
[
-0.00474267,
11.57840565,
12.77749281
],
[
2.48214191,
7.75875686,
12.56450534
],
[
2.90987031,
10.16519859,
16.10068832
],
[
0.11637135,
6.55824273,
26.86560663
],
[
2.00212685,
10.40960317,
26.56281223
],
[
3.23552239,
11.62180053,
0.58474571
],
[
6.72944482,
5.78600264,
7.85288896
],
[
4.54037638,
13.90329695,
16.55338674
],
[
6.18190958,
0.35582346,
13.01329376
],
[
6.80465718,
5.92106374,
20.20120495
],
[
3.75961243,
13.88759352,
26.95541358
],
[
4.52380218,
4.52984438,
23.70028907
],
[
6.79864086,
1.34988538,
23.38490261
],
[
3.95675998,
5.94582349,
6.05447185
],
[
3.88546912,
8.93641248,
9.4905341
],
[
4.14621535,
11.11949397,
3.13080485
],
[
6.22831399,
10.58669489,
6.63315244
],
[
4.21422154,
7.08539612,
15.72120242
],
[
6.65914272,
10.19290455,
16.22630105
],
[
4.10508988,
9.11247376,
30.29698919
],
[
6.37108005,
8.04620799,
23.93039435
],
[
6.52314711,
11.0056949,
26.56241199
],
[
8.43839765,
-0.09398836,
5.34399026
],
[
8.11896299,
3.25087116,
3.25798773
],
[
10.8063971,
2.80889654,
5.81140507
],
[
9.06017326,
2.38770501,
19.74730583
],
[
7.85711069,
4.19473145,
12.44560428
],
[
10.11400098,
0.90933307,
12.78829919
],
[
8.31250745,
0.3407441,
26.66570383
],
[
8.56804177,
1.84342589,
29.95860452
],
[
10.80909523,
5.22438007,
29.48300025
],
[
8.5344744,
8.98212949,
9.91709398
],
[
8.75402813,
11.47720416,
2.52127525
],
[
8.34098022,
6.87528656,
16.0296925
],
[
10.22110485,
13.27990563,
19.74650535
],
[
8.58991168,
9.14804595,
30.64390199
],
[
10.52069739,
10.57360386,
27.10270066
],
[
12.60329879,
14.0112036,
4.94720182
],
[
12.56609481,
3.10820506,
2.71431246
],
[
14.73379611,
5.65542615,
9.91746343
],
[
13.11669688,
2.07767113,
19.79530343
],
[
14.86379216,
3.44590137,
16.11700566
],
[
13.21870615,
13.93969639,
26.81828635
],
[
12.61620287,
4.361838,
23.2785936
],
[
14.91299525,
3.03221324,
26.19019193
],
[
14.60480557,
4.67676288,
0.11923973
],
[
13.77679928,
7.76610061,
2.63300285
],
[
15.78740596,
10.77200117,
6.26813663
],
[
14.21119758,
12.43119476,
9.71632913
],
[
13.10210018,
12.11730033,
12.79568818
],
[
14.40680334,
7.77138346,
13.11061283
],
[
15.24060809,
12.77999377,
19.07469278
],
[
12.58640617,
11.91710338,
22.84070394
],
[
14.40130654,
8.34483439,
22.90600409
],
[
14.89549933,
10.19409464,
27.14170833
],
[
8.84085416,
12.32749698,
23.24940712
],
[
8.8272965,
14.69199517,
21.49969572
],
[
12.26970315,
5.56724312,
1.00644118
],
[
0.34700247,
4.54859561,
2.04012925
],
[
0.54091562,
1.81361549,
19.72421525
],
[
2.46598667,
5.61628369,
20.37998757
],
[
4.09133111,
2.19099126,
30.20761327
],
[
16.14429598,
5.95213679,
6.45609391
],
[
1.61312746,
9.80008659,
6.77175746
],
[
1.64206947,
12.98159852,
10.38438564
],
[
0.53853591,
6.87081645,
16.69180704
],
[
2.57935824,
12.6871955,
19.75309386
],
[
2.22937275,
8.17842448,
23.43560951
],
[
2.00155706,
2.03697573,
2.27873185
],
[
4.6070754,
2.03340545,
20.07269821
],
[
3.9770881,
3.87237574,
12.62278596
],
[
6.33826682,
3.27560188,
16.09160603
],
[
3.6402413,
14.44169817,
1.03436539
],
[
7.01604949,
5.48813093,
29.78370111
],
[
5.83133753,
7.9157331,
2.94703466
],
[
6.20200307,
13.00180108,
9.72030071
],
[
6.80857868,
13.21400057,
20.2202008
],
[
4.38542685,
11.24120281,
23.32289672
],
[
6.59004723,
13.23569801,
30.51441004
],
[
6.62887678,
0.61578633,
7.40607095
],
[
10.39070135,
5.76976221,
8.35512435
],
[
8.89136442,
13.78540512,
16.46508838
],
[
10.69419863,
3.73908527,
16.34640283
],
[
8.57556636,
8.48673128,
20.36490173
],
[
10.77670096,
0.70936832,
23.39330758
],
[
9.15886435,
6.81851039,
6.02867198
],
[
10.23950573,
9.98700385,
6.40821945
],
[
11.14629395,
12.49480672,
9.5164879
],
[
6.31291114,
10.21519703,
21.1312933
],
[
8.70552889,
11.48920669,
12.33920291
],
[
8.47265212,
7.18362238,
26.97690321
],
[
10.91420484,
8.11211305,
23.59499605
],
[
11.06300398,
13.25630694,
30.1605085
],
[
12.909092,
1.69321286,
8.08739684
],
[
12.6142924,
14.44789537,
15.96528519
],
[
12.4043078,
4.54209363,
12.56090321
],
[
13.79020612,
1.94831376,
0.17758191
],
[
15.00340761,
0.60002485,
23.25448704
],
[
12.79230168,
6.92775227,
5.75688052
],
[
13.15150438,
11.29950288,
2.80064042
],
[
11.96330664,
6.8910045,
15.60581113
],
[
12.56999956,
9.44072188,
19.66830527
],
[
15.07850266,
10.4486005,
15.95158479
],
[
13.12050107,
6.59220394,
26.86258947
],
[
14.91629669,
12.85319903,
30.24849899
],
[
3.78712997,
11.61290385,
8.28009538
],
[
4.46583436,
2.1357535,
4.96114853
],
[
4.40902289,
13.16719506,
12.01688927
],
[
8.89991128,
8.44577465,
12.67450884
],
[
5.6764718,
4.05258784,
27.89289091
],
[
0.62599876,
13.10089814,
1.01435356
],
[
15.53959733,
1.25743543,
3.10189545
],
[
16.50279481,
3.32722582,
7.88524655
],
[
1.55690253,
1.05709334,
6.65057813
],
[
2.18945389,
5.12174176,
30.09868734
],
[
1.81099562,
5.9457219,
4.13259713
],
[
16.11369487,
0.59336323,
9.86937346
],
[
0.32080887,
2.13068834,
14.45469979
],
[
0.19884016,
4.54180337,
18.33459368
],
[
2.59559728,
0.89003033,
17.93949855
],
[
1.79081833,
2.67904572,
11.0702065
],
[
2.03215817,
5.68648469,
14.51750616
],
[
0.45398904,
13.7671038,
21.61650325
],
[
0.49826512,
1.87693718,
24.99410016
],
[
16.50740341,
4.32719467,
28.1668067
],
[
1.85411536,
0.68852717,
28.41181309
],
[
2.12620713,
2.99839716,
21.72250438
],
[
2.20973173,
5.38782926,
24.81648746
],
[
16.20600095,
7.49232104,
1.2562812
],
[
15.95080179,
8.59330271,
4.11243136
],
[
16.73699551,
12.27719376,
8.33083307
],
[
1.77032263,
7.22354857,
7.57592521
],
[
2.51371502,
9.03474033,
1.88388303
],
[
1.94900226,
12.87430143,
4.36944485
],
[
0.16976408,
6.59471475,
11.07390099
],
[
0.5033262,
9.40783466,
14.38299586
],
[
0.45703909,
11.4718052,
17.84199475
],
[
2.838194,
7.94905572,
17.78839383
],
[
2.18062214,
10.25909987,
11.58558812
],
[
2.53979131,
13.02809925,
14.58748599
],
[
16.82749166,
6.9663142,
21.67780102
],
[
16.60889318,
9.07707573,
24.83609905
],
[
0.08836782,
11.57370333,
28.29060297
],
[
1.88825252,
8.40895431,
29.06970975
],
[
2.49186187,
10.2451961,
21.36389236
],
[
2.29468081,
12.74819505,
25.03039854
],
[
6.13580681,
0.74865592,
3.03348577
],
[
4.02783298,
3.96536269,
2.43433154
],
[
4.1450255,
3.8239012,
7.70009093
],
[
4.25625197,
13.84879937,
6.12879271
],
[
6.36503022,
2.77288895,
0.72141113
],
[
6.47498305,
5.60355549,
4.57923042
],
[
3.49105672,
0.38559031,
8.88454505
],
[
4.11626783,
1.79711383,
14.75121356
],
[
4.29915385,
4.3339724,
18.40229524
],
[
6.63817778,
0.67559579,
18.11289337
],
[
5.67968944,
2.34309102,
11.18101047
],
[
6.34572437,
5.98107639,
14.0141932
],
[
4.40929103,
13.97650221,
21.67758551
],
[
4.65456912,
2.19315374,
25.04178989
],
[
3.97993705,
6.30147279,
27.7936938
],
[
6.21356647,
0.95879452,
28.42849988
],
[
6.8374369,
3.58846587,
21.64759855
],
[
6.53735836,
5.56043637,
24.94948917
],
[
4.7514838,
6.59729812,
0.46867709
],
[
3.81883714,
9.08479683,
4.92134038
],
[
5.51391389,
8.05436449,
7.53377722
],
[
6.47882075,
10.45520407,
1.03316468
],
[
6.57776321,
12.376494,
4.35833059
],
[
4.26488263,
6.4988977,
10.68480941
],
[
4.50637329,
9.35741533,
14.16939265
],
[
4.76701897,
11.64120486,
18.19980629
],
[
6.4362708,
7.88615492,
17.90538607
],
[
6.30739758,
9.97774434,
10.99690162
],
[
6.44297422,
12.39589833,
14.94431234
],
[
4.67131091,
7.07793627,
21.91858954
],
[
4.27776995,
8.76670804,
25.43439124
],
[
3.94608479,
11.67359862,
28.54878638
],
[
6.31468754,
8.47867638,
28.58640863
],
[
6.62200578,
13.10819835,
24.97950691
],
[
8.70789185,
14.24460707,
1.13941211
],
[
8.09122759,
3.34739936,
6.49784167
],
[
9.03981163,
1.56765799,
8.88386773
],
[
10.78839842,
14.55300095,
7.22405564
],
[
10.17470043,
3.25934695,
0.54635379
],
[
10.94750407,
5.29620657,
3.42953531
],
[
8.37922322,
14.32640423,
11.08369139
],
[
8.23593765,
1.68022342,
14.79059069
],
[
8.28287834,
4.4148407,
18.03838778
],
[
10.74529544,
0.92911474,
17.95159801
],
[
10.06360802,
3.1058539,
11.25480794
],
[
9.77413764,
5.41843789,
14.09270116
],
[
8.80014765,
2.31313549,
24.51520164
],
[
8.84410532,
3.82517838,
27.76810945
],
[
10.6461016,
0.7701792,
28.11730051
],
[
10.95100661,
3.3553962,
21.34200249
],
[
10.52919398,
5.75047399,
25.18990823
],
[
8.63383583,
7.11577253,
1.57062089
],
[
7.88117597,
9.12810462,
4.76447841
],
[
8.47065786,
11.63290323,
8.00106888
],
[
11.46680117,
8.61861396,
8.83460784
],
[
10.93929238,
10.38880556,
1.0431398
],
[
10.42500609,
12.2287047,
4.49105521
],
[
8.1983985,
6.1015661,
10.45199484
],
[
8.92057457,
9.42738413,
15.18189896
],
[
9.12358761,
11.27140506,
18.15319412
],
[
10.406203,
7.39902931,
18.11911243
],
[
11.20960774,
10.33240673,
11.50551001
],
[
10.54539949,
12.70889294,
14.41350621
],
[
8.70006561,
6.578663,
22.43378644
],
[
8.38979787,
9.38760307,
25.19991415
],
[
8.454754,
12.37749542,
28.25221104
],
[
10.4860072,
8.09494377,
28.5953062
],
[
10.34069384,
10.62180265,
21.3691878
],
[
10.66790447,
12.85499869,
25.19338721
],
[
13.06650503,
14.16800568,
1.94742829
],
[
10.16600275,
1.13385438,
3.62389638
],
[
13.51149473,
4.80478502,
7.96775687
],
[
13.52890686,
2.12450566,
5.52021752
],
[
16.71770642,
2.10257601,
31.05848556
],
[
14.28580663,
5.39163176,
3.83762274
],
[
12.86119607,
14.47570292,
11.43420632
],
[
12.68469505,
2.35866383,
14.52329419
],
[
13.13469556,
4.62351345,
17.8982126
],
[
15.01530618,
0.90892669,
17.88318833
],
[
14.8117066,
3.3888059,
11.04529946
],
[
14.71189269,
5.75873208,
14.75718632
],
[
12.9088071,
14.20859948,
21.47140207
],
[
12.11329563,
2.21711526,
25.29889574
],
[
12.85330279,
4.12905861,
28.42458988
],
[
15.1770932,
0.73604384,
28.24928624
],
[
14.76729645,
3.07630475,
21.72308934
],
[
15.25490313,
5.29874641,
24.82858692
],
[
11.61119281,
8.92445349,
3.94713364
],
[
13.12589732,
11.78160687,
7.15820132
],
[
14.56959587,
8.12325929,
7.799873
],
[
14.45620754,
9.98054541,
0.10101357
],
[
15.40629984,
12.73079356,
4.73442987
],
[
12.84720268,
6.99577627,
11.15539532
],
[
12.83139937,
9.47157723,
14.64739834
],
[
13.10550217,
11.81880455,
17.67799009
],
[
14.51330391,
8.04957509,
18.1681876
],
[
14.72229975,
10.35570064,
11.25209865
],
[
15.14439727,
13.27180719,
14.341987
],
[
12.53359999,
6.75768499,
21.32109783
],
[
13.00459895,
9.4749153,
25.03600185
],
[
12.80160268,
11.7243953,
28.2015965
],
[
15.12899617,
7.87133681,
28.55851521
],
[
14.79769645,
10.74960709,
21.55151097
],
[
14.58409201,
12.53319449,
24.79561358
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8329008025757975623952906611889066937419416559845960652166261005012861419228444966069202292416908762247372593551856133306782799607192632902401344336919870 | 1 | CASTEP | PBEsol | null | [
[
-0.65982,
-0.1265,
-1.47478
],
[
0.00557,
-0.2841,
-0.37669
],
[
-0.50166,
-0.77997,
0.13052
],
[
-0.40303,
0.31107,
0.06696
],
[
0.04881,
-0.84333,
1.08922
],
[
0.71777,
0.41038,
-0.02149
],
[
0.06094,
-0.29979,
-0.00128
],
[
-0.42703,
-0.43131,
0.67489
],
[
0.39006,
0.23977,
0.77508
],
[
0.25679,
1.43948,
-0.81944
],
[
-0.21843,
0.03362,
-0.55609
],
[
2.31393,
-1.21304,
-1.87816
],
[
0.32477,
-0.47838,
-0.37841
],
[
0.04207,
-0.17655,
0.20454
],
[
0.56237,
0.1277,
0.20704
],
[
0.04516,
-0.54696,
0.19283
],
[
-0.90348,
1.1781,
0.162
],
[
0.41178,
0.74704,
-1.03676
],
[
-0.07106,
-0.49516,
0.53282
],
[
-0.07808,
0.18712,
-0.28047
],
[
0.75052,
-0.80628,
0.06186
],
[
0.54876,
-0.5264,
-0.44168
],
[
0.04004,
0.5851,
0.49576
],
[
-0.33818,
0.38902,
-0.16725
],
[
0.96495,
0.54674,
0.18843
],
[
-0.51255,
-0.0844,
-0.73306
],
[
-1.23749,
-0.788,
-0.86029
],
[
-0.13165,
0.26821,
-0.2771
],
[
0.06368,
0.56703,
0.0471
],
[
-0.34294,
0.47618,
0.17772
],
[
-0.06545,
0.12792,
-0.39058
],
[
1.04365,
-0.55117,
-0.56746
],
[
-0.63175,
-0.68401,
0.98926
],
[
0.4024,
0.175,
0.08603
],
[
0.21828,
-0.22783,
-0.79678
],
[
-0.18664,
-0.34432,
1.01457
],
[
-0.09774,
-0.63454,
0.09008
],
[
0.42126,
0.04143,
0.20564
],
[
-0.2463,
0.12707,
-0.2697
],
[
-0.95259,
-0.34629,
0.46221
],
[
-0.68119,
-0.60409,
-0.02823
],
[
1.21322,
-0.13201,
0.63292
],
[
0.19238,
-0.48623,
-0.34241
],
[
-0.22708,
-0.52561,
-1.23354
],
[
-1.2715,
0.21304,
0.64684
],
[
0.17619,
0.03908,
-0.55004
],
[
-0.16291,
0.00709,
-0.14086
],
[
-0.56041,
0.10406,
0.86198
],
[
0.26998,
-0.30371,
0.52198
],
[
-0.09987,
-0.22197,
-0.30683
],
[
-0.37459,
0.05109,
-0.2137
],
[
-0.04769,
-0.01913,
0.0599
],
[
0.02527,
0.2859,
-0.08861
],
[
0.83221,
1.34998,
0.61954
],
[
-0.38255,
0.52885,
-0.23223
],
[
-0.04881,
-0.80888,
0.35652
],
[
-0.40903,
0.74821,
-0.6971
],
[
0.27998,
0.02513,
0.41487
],
[
-0.14178,
-0.4907,
0.27667
],
[
-0.05143,
-0.06302,
-0.1381
],
[
0.04708,
-0.21117,
-0.80881
],
[
-0.70055,
-1.8296,
0.38366
],
[
0.08841,
1.12467,
-0.8481
],
[
-0.69742,
0.25615,
0.42173
],
[
1.23548,
1.03626,
-0.10032
],
[
-0.50518,
0.43755,
0.59996
],
[
-0.35077,
-0.41304,
0.66816
],
[
0.53785,
-0.30899,
-0.06658
],
[
0.33029,
-0.2634,
-0.56597
],
[
-0.62193,
0.18555,
-0.29874
],
[
-0.84469,
-0.53159,
-0.29702
],
[
-0.04988,
0.19635,
0.09784
],
[
-0.43141,
0.73436,
-0.40367
],
[
-1.09455,
-0.21969,
0.1346
],
[
-0.2416,
0.33851,
-0.18164
],
[
-1.42585,
0.17121,
-1.35954
],
[
0.30061,
0.18148,
-0.51027
],
[
0.63155,
1.41528,
-0.48235
],
[
1.14329,
1.01381,
0.76751
],
[
-0.98934,
0.45473,
-0.50246
],
[
-0.09314,
-0.17107,
-0.27928
],
[
-0.65502,
-1.11743,
0.24478
],
[
0.20343,
-0.465,
1.22906
],
[
0.44122,
0.45132,
0.16802
],
[
-0.45137,
0.34507,
0.43923
],
[
-0.76538,
0.34349,
0.34095
],
[
0.6011,
-0.55466,
0.58208
],
[
0.78858,
0.2817,
0.80514
],
[
0.60599,
-0.15245,
-0.22489
],
[
-1.06609,
-0.75524,
-0.74487
],
[
0.90648,
-0.86,
0.17039
],
[
0.60194,
-0.18704,
-0.06292
],
[
-1.14145,
-0.49039,
-0.75832
],
[
-0.0197,
0.49179,
0.32637
],
[
0.40623,
0.39542,
0.49073
],
[
-1.17171,
-0.8187,
-0.09312
],
[
0.14191,
-0.45076,
0.30069
],
[
-0.13697,
0.14955,
-0.50896
],
[
0.32518,
-0.35536,
-0.83805
],
[
-0.40824,
-0.45156,
-0.27456
],
[
0.55701,
-0.21738,
0.32937
],
[
0.04116,
0.07509,
0.14122
],
[
-0.41268,
0.25288,
0.17323
],
[
-0.3443,
0.21811,
0.32264
],
[
-0.63451,
-0.74576,
-0.29315
],
[
0.14414,
0.08604,
-0.41168
],
[
-0.24082,
-0.13271,
0.37644
],
[
0.16766,
0.37181,
1.59943
],
[
0.555,
-0.63911,
0.22443
],
[
-0.16019,
-0.16039,
0.06488
],
[
-0.18314,
0.28486,
-0.48572
],
[
-0.29477,
0.1881,
-0.04515
],
[
-1.01585,
0.14394,
0.42977
],
[
0.10263,
-0.18474,
-0.11049
],
[
0.26799,
-0.24009,
0.82323
],
[
-0.18786,
0.18728,
0.16616
],
[
0.37184,
-0.15576,
1.00198
],
[
-0.30362,
0.09425,
-0.59147
],
[
-0.12514,
0.29071,
0.03006
],
[
0.03651,
0.0559,
-0.31627
],
[
0.32564,
0.17203,
-0.63241
],
[
-0.39465,
-0.39139,
-0.34265
],
[
-0.14473,
-1.11831,
-0.86483
],
[
-0.71686,
-0.38978,
-0.87888
],
[
-0.01895,
0.08719,
-0.19905
],
[
0.40078,
0.48428,
0.3558
],
[
0.39439,
0.11635,
-0.32552
],
[
-0.10787,
0.42491,
-0.29356
],
[
-0.30643,
-0.28982,
-0.01147
],
[
0.34201,
-0.21883,
0.26733
],
[
0.35443,
0.11819,
1.80625
],
[
-0.03244,
-0.4597,
0.33403
],
[
-0.10637,
-0.30827,
0.02586
],
[
-0.39716,
-0.04377,
0.07883
],
[
0.50878,
0.40783,
-0.02047
],
[
0.36315,
-0.19591,
0.05903
],
[
-0.82347,
0.17439,
-0.21341
],
[
-0.14496,
0.53423,
-0.33106
],
[
0.47818,
-1.04506,
1.13775
],
[
-0.12806,
-1.34495,
0.68606
],
[
0.77035,
0.57403,
0.53018
],
[
-0.1846,
0.32278,
0.27821
],
[
0.19265,
-0.76754,
-0.08891
],
[
0.21545,
0.38924,
0.26347
],
[
-0.42923,
-0.79232,
-0.82306
],
[
0.18855,
-0.62741,
0.54408
],
[
0.20043,
0.10006,
0.6515
],
[
0.39382,
-0.71515,
-0.18299
],
[
0.67938,
1.78092,
-0.30546
],
[
0.0497,
-0.67812,
0.26461
],
[
0.29667,
0.20581,
-0.08442
],
[
-0.23475,
0.34494,
1.73255
],
[
0.11239,
0.11921,
-0.97746
],
[
-0.12365,
-0.50066,
-0.11939
],
[
0.02319,
0.07391,
-0.3161
],
[
0.14334,
0.37628,
0.61258
],
[
0.21568,
0.43792,
0.01144
],
[
-0.59575,
-0.25314,
-0.70404
],
[
-0.11582,
0.27692,
-0.32622
],
[
-0.42286,
-0.01738,
-0.66179
],
[
0.07658,
-0.01237,
0.26102
],
[
0.28603,
0.68682,
0.6969
],
[
0.2801,
0.11839,
0.2411
],
[
-0.00427,
-0.61186,
0.10135
],
[
1.70194,
1.22841,
0.9596
],
[
-0.11469,
-0.43046,
-0.03263
],
[
0.21623,
0.17733,
0.63487
],
[
0.19525,
0.0778,
-0.21586
],
[
0.38225,
0.5069,
-0.63049
],
[
-0.28314,
0.74285,
-0.15852
],
[
1.12728,
0.02093,
-0.68458
],
[
-0.51864,
-0.24364,
0.43878
],
[
0.23983,
-0.13118,
0.52637
],
[
-0.1979,
-0.562,
0.07691
],
[
-0.63847,
0.30797,
-0.33337
],
[
-0.17707,
-0.56686,
-0.29964
],
[
-0.50367,
-0.99962,
-0.22269
],
[
0.75137,
0.07735,
0.76331
],
[
-0.48295,
-0.37268,
0.22167
],
[
0.04215,
0.37577,
0.04427
],
[
0.26273,
0.147,
0.15175
],
[
-0.42508,
0.27627,
0.19866
],
[
-0.28517,
-0.04432,
0.28833
],
[
0.17148,
-0.11997,
0.82845
],
[
0.55754,
-0.54294,
-0.2131
],
[
-0.08139,
-0.32641,
-0.14315
],
[
-0.23569,
-0.12582,
0.1757
],
[
-1.01361,
0.3286,
-0.00652
],
[
0.2854,
1.52378,
-0.81055
],
[
-0.02351,
-0.34276,
-1.08339
],
[
-0.20375,
0.99336,
0.53701
],
[
0.31725,
0.14957,
-0.21642
],
[
0.47009,
-0.05443,
-0.06707
],
[
-0.20308,
0.50725,
-0.68215
],
[
0.52147,
-0.30401,
0.23402
],
[
0.1495,
-0.13262,
-0.21301
],
[
-0.94014,
0.58266,
-0.50176
],
[
0.07609,
-0.50927,
-0.82098
],
[
1.00661,
0.62398,
1.13064
],
[
-0.71603,
-0.39986,
0.40636
],
[
0.23561,
-0.68212,
0.52258
],
[
0.8025,
0.40425,
-0.78472
],
[
0.31344,
0.43618,
0.16294
],
[
0.40189,
0.2893,
0.52074
],
[
1.23343,
0.46797,
-0.38579
],
[
0.91508,
0.28292,
-0.099
],
[
0.39526,
1.11363,
1.38046
],
[
0.3974,
0.26192,
0.39014
],
[
0.41168,
0.38271,
0.55514
],
[
0.14676,
-0.18673,
-0.0656
],
[
0.57691,
-0.27456,
0.02545
],
[
-0.50731,
-0.01223,
-0.1162
],
[
-0.13069,
0.79669,
-0.13634
],
[
-0.1545,
-0.04009,
0.44883
],
[
-0.45602,
-0.57703,
-0.80599
],
[
-0.09915,
0.34975,
-0.48842
],
[
0.02174,
0.41924,
-0.03343
],
[
-0.17555,
0.26538,
-0.81628
],
[
1.00826,
0.2716,
1.11454
],
[
-0.29016,
0.33785,
-0.29796
],
[
0.40175,
0.15283,
-0.19803
],
[
-0.02987,
0.52774,
-0.18284
],
[
0.63948,
-0.00741,
-0.24962
],
[
-0.60246,
-0.34433,
-0.48166
],
[
0.78259,
0.82369,
-0.25802
],
[
0.13415,
-0.78405,
0.06395
],
[
1.08667,
0.48139,
0.42955
],
[
0.31847,
0.28294,
0.55554
],
[
-0.00036,
0.11662,
-0.25728
],
[
-0.28396,
-0.57439,
-0.51198
],
[
0.11679,
1.08088,
0.17347
],
[
-1.39651,
-1.24986,
-1.70073
],
[
0.91947,
0.38681,
-1.48111
],
[
-0.50688,
-0.13092,
-0.76532
],
[
0.71439,
-0.90648,
-0.18486
],
[
-0.83932,
-0.12556,
-0.17957
],
[
0.23779,
-0.20476,
-0.01393
],
[
-0.57374,
-0.28594,
0.38197
],
[
-0.04284,
-0.30277,
-0.15772
],
[
-0.79633,
-1.3658,
0.59784
],
[
0.3657,
-0.07816,
-0.23386
],
[
0.11329,
-0.16993,
-0.78959
],
[
1.29251,
0.71679,
0.32534
],
[
1.1088,
-0.42943,
-0.21846
],
[
-0.38111,
-0.22906,
0.11293
],
[
0.48537,
0.43729,
-0.23348
],
[
-0.58331,
0.9342,
-0.11477
],
[
-0.02504,
-0.30879,
0.24637
],
[
-0.37803,
-0.08405,
0.39559
],
[
0.62609,
0.26512,
-0.08718
],
[
-0.41458,
0.54958,
0.88449
],
[
-0.45299,
1.56786,
-0.70361
],
[
-1.30622,
0.16135,
-0.01906
],
[
-0.99219,
-0.04299,
-0.68227
],
[
-0.63447,
0.10142,
0.50757
],
[
1.00714,
-0.06649,
-0.60626
],
[
-1.77744,
-0.38351,
1.72737
],
[
-0.49088,
-0.15505,
0.83035
],
[
0.00245,
0.58052,
0.47433
],
[
-0.45898,
-0.41867,
0.07641
],
[
-0.17029,
-0.58759,
0.60968
],
[
-0.14668,
-0.15524,
0.22797
],
[
0.031,
-0.53838,
-0.73208
],
[
0.59111,
0.29529,
0.47782
]
]
| null | [
[
0.5635945759976961,
-0.04488914265629483,
0.05562740293742681
],
[
-0.04488914265629483,
0.4872138099030453,
-0.01616500380915072
],
[
0.05562740293742681,
-0.01616500380915072,
0.5363940559994925
]
]
| true | null | null | -378,936.347285 | null | 0.857985 | 3.217642 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:52:06 | 6776539890021138675146245592486444342587321810310947446170821829835014486871625034455292260008660666094597686950630208233378918137826250050702548785303087 | PO_6776539890021138675146245 | {"config-type": "iter_5", "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": "3758519058302619601002207778188341461505732984937924090517749521198084983912732474163589051752593591978780903386806182114063816946207187687556628220496148", "id": "MD_3758519058302619601002207"} | MD_3758519058302619601002207 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 11768179741920285345526669309008727210227387407047503022102131520089163717627490860575622166983221707329553560284445744260631162362959608894971325217701639 | CO_1176817974192028534552666 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
SbTe | SbTe | AB | [
51,
52
]
| [
"Sb",
"Te"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
7.8,
10,
10
],
[
12.2,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7331299619777590882815633277526448827623982211575760956793839116249810838640921120224908348682632267123089951946453595720739523741999619872830141728406166 | 1 | CASTEP | PBEsol | null | [
[
1.22197,
0.00001,
0
],
[
-1.22197,
-0.00001,
0
]
]
| null | []
| null | null | null | -2,944.533132 | null | 1.22197 | 1.22197 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:36:43 | 2498491013428737586904919558178774921321771612115640116318953882865003309459325620329048207731724792293882334990554175745960005417370600163770605304900895 | PO_2498491013428737586904919 | {"config-type": "dimer", "masses": [121.76, 127.6], "sub-config": "dimer", "hash": "6515008115902207792427764327069119881771508369463765552696522573764978900341385467272551511968839744382490372532353233233123211419700549454455532510838416", "id": "MD_6515008115902207792427764"} | MD_6515008115902207792427764 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 11776067547106000734653465729021747823646388616711568769769345175551208971188920004523066954212000660823786078726391418859978556056944906488279440083080853 | CO_1177606754710600073465346 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge27Te27 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
32,
32,
32,
32,
32,
32,
32,
32,
52,
32,
32,
32,
32,
52,
32,
32,
52,
52,
52,
52,
52,
52,
52,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
32,
52,
52,
52,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 54 | [
[
12.974608,
0,
0
],
[
-6.487304,
11.23634,
0
],
[
0,
0,
11.1027
]
]
| [
[
2.1624325,
1.24848097,
1.0695564
],
[
2.16243899,
8.73937805,
1.0695564
],
[
-4.3248715,
9.98785903,
4.7704638
],
[
-2.16243899,
8.73937805,
1.0695564
],
[
2.1624325,
3.74544292,
8.4713601
],
[
8.64974299,
0,
8.4713601
],
[
6.487304,
6.24241611,
4.7704638
],
[
6.48731049,
1.24848097,
1.0695564
],
[
6.487304,
8.73937805,
1.0695564
],
[
8.64974299,
2.49696195,
4.7704638
],
[
8.64974299,
4.99392389,
1.0695564
],
[
10.8121755,
3.74544292,
8.4713601
],
[
0,
2.49696195,
4.7704638
],
[
4.3248715,
9.98785903,
4.7704638
],
[
-2.16243899,
6.24241611,
4.7704638
],
[
4.32486501,
0,
8.4713601
],
[
0,
0,
8.4713601
],
[
-0.00000649,
9.98785903,
4.7704638
],
[
10.8121755,
1.24848097,
1.0695564
],
[
6.48731049,
3.74544292,
8.4713601
],
[
-0.00000649,
7.49089708,
8.4713601
],
[
2.16242602,
6.24241611,
4.7704638
],
[
0,
4.99392389,
1.0695564
],
[
-4.3248715,
7.49089708,
8.4713601
],
[
4.32487798,
4.99392389,
1.0695564
],
[
4.32486501,
2.49696195,
4.7704638
],
[
4.3248715,
7.49089708,
8.4713601
],
[
0,
0,
2.6313399
],
[
2.1624325,
1.24848097,
6.3322362
],
[
0,
2.49696195,
10.0331436
],
[
10.8121755,
3.74544292,
2.6313399
],
[
0,
4.99392389,
6.3322362
],
[
-2.16243899,
6.24241611,
10.0331436
],
[
-4.3248715,
7.49089708,
2.6313399
],
[
-2.16243899,
8.73937805,
6.3322362
],
[
-4.3248715,
9.98785903,
10.0331436
],
[
4.32486501,
0,
2.6313399
],
[
6.48731049,
1.24848097,
6.3322362
],
[
4.32486501,
2.49696195,
10.0331436
],
[
2.1624325,
3.74544292,
2.6313399
],
[
4.32487798,
4.99392389,
6.3322362
],
[
2.16242602,
6.24241611,
10.0331436
],
[
-0.00000649,
7.49089708,
2.6313399
],
[
2.16243899,
8.73937805,
6.3322362
],
[
-0.00000649,
9.98785903,
10.0331436
],
[
8.64974299,
0,
2.6313399
],
[
10.8121755,
1.24848097,
6.3322362
],
[
8.64974299,
2.49696195,
10.0331436
],
[
6.48731049,
3.74544292,
2.6313399
],
[
8.64974299,
4.99392389,
6.3322362
],
[
6.487304,
6.24241611,
10.0331436
],
[
4.3248715,
7.49089708,
2.6313399
],
[
6.487304,
8.73937805,
6.3322362
],
[
4.3248715,
9.98785903,
10.0331436
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4290686210513049687386414626088061347319260581153109482472023373773532190940437311895806624952107855310621924778021022786168008425089799779897017945841639 | 1 | CASTEP | PBEsol | null | [
[
-0.00002,
0.00001,
0.32862
],
[
-0.00002,
0.00001,
0.32862
],
[
0.00002,
-0.00001,
0.3272
],
[
-0.00002,
0.00001,
0.32862
],
[
-0.00001,
0,
0.32755
],
[
-0.00001,
0,
0.32755
],
[
0.00002,
-0.00001,
0.3272
],
[
-0.00002,
0.00001,
0.32862
],
[
-0.00002,
0.00001,
0.32862
],
[
0.00002,
-0.00001,
0.3272
],
[
-0.00002,
0.00001,
0.32862
],
[
-0.00001,
0,
0.32755
],
[
0.00002,
-0.00001,
0.3272
],
[
0.00002,
-0.00001,
0.3272
],
[
0.00002,
-0.00001,
0.3272
],
[
0,
0,
0.32755
],
[
-0.00001,
0,
0.32755
],
[
0.00002,
-0.00001,
0.3272
],
[
-0.00002,
0.00001,
0.32862
],
[
-0.00001,
0,
0.32755
],
[
-0.00001,
0,
0.32755
],
[
0.00002,
-0.00001,
0.3272
],
[
-0.00002,
0.00001,
0.32862
],
[
-0.00001,
0,
0.32755
],
[
-0.00002,
0.00001,
0.32862
],
[
0.00002,
-0.00001,
0.3272
],
[
-0.00001,
0,
0.32755
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32769
],
[
0,
0,
-0.32799
]
]
| null | [
[
-0.3357729751663251,
0.0000011980654476647239,
0.0000013872336762433642
],
[
0.0000011980654476647239,
-0.3357715248765727,
-8.197289905074424e-7
],
[
0.0000013872336762433642,
-8.197289905074424e-7,
-0.3385594231732885
]
]
| true | null | null | -83,871.053853 | null | 0.32779 | 0.32862 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:13:09 | 10302851413744705234377457867071196877936367754793095660467044293738833660414112091188498703124190855465081438897194652991360002856481595996538936124304220 | PO_1030285141374470523437745 | {"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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "13235791543569574279385427345369658452407681141389265953886517022488712993886195517946376035610230732619538486345132643668941183458936963654831828295697861", "id": "MD_1323579154356957427938542"} | MD_1323579154356957427938542 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 11816829819941888985243932907083305755514317652945452168877758360415602113420273632706840523298776066698758331985554608409401062686309368283010977840479664 | CO_1181682981994188898524393 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge36Sb72Te144 | GeSb2Te4 | A4B2C | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 252 | [
[
18.199472,
0,
0
],
[
0,
18.199472,
0
],
[
0,
0,
24.265963
]
]
| [
[
17.5686055,
17.88989898,
0.13011409
],
[
17.58780595,
2.29185951,
3.28328186
],
[
2.74659152,
2.44502627,
0.00973065
],
[
6.92963096,
0.51770218,
12.63550533
],
[
11.55579115,
17.95920257,
6.53603713
],
[
8.7172741,
9.1962114,
15.38139317
],
[
2.30469014,
5.34824244,
3.37342991
],
[
17.20119456,
4.66315971,
13.04771124
],
[
2.7815527,
5.60887708,
21.47069392
],
[
13.10369264,
15.65200091,
13.88719223
],
[
17.79369657,
11.97650834,
0.34071839
],
[
2.98396723,
6.65989658,
14.74691103
],
[
11.6092066,
14.9111914,
21.70199708
],
[
5.54326798,
13.35539134,
18.7160946
],
[
8.5518045,
2.05186307,
0.1289008
],
[
17.84880457,
2.18149791,
9.10201713
],
[
8.41401629,
14.5629081,
24.30930201
],
[
14.54410805,
9.02131448,
24.14390521
],
[
2.60976789,
0.6376185,
11.48119773
],
[
17.71960652,
7.7830588,
10.86479374
],
[
17.78719936,
8.4345089,
3.56772748
],
[
5.71064852,
4.35422368,
11.36139667
],
[
5.55404207,
15.05509462,
3.74290346
],
[
11.69010325,
12.25969212,
19.11830294
],
[
5.83611568,
2.68194699,
21.398988
],
[
11.83870194,
17.3274079,
0.28818258
],
[
9.85910897,
4.18862668,
15.67860268
],
[
17.74650534,
15.10499758,
22.1820021
],
[
11.79749833,
8.57759315,
3.06267999
],
[
14.48570594,
1.9853258,
5.78160834
],
[
15.39489697,
3.63077646,
15.31170132
],
[
14.74089894,
14.72209888,
0.81822401
],
[
8.782774,
8.73489118,
5.73239697
],
[
7.46622419,
0.10612112,
19.55790512
],
[
2.57848299,
8.65357594,
8.18554023
],
[
11.74899674,
8.50949072,
0.35508384
],
[
2.30378016,
17.59470355,
3.03474986
],
[
8.43534608,
17.55459191,
9.97127245
],
[
16.67679498,
14.27659401,
11.94700716
],
[
14.55839463,
12.06799709,
21.67341178
],
[
18.14709392,
12.58690043,
18.54688804
],
[
2.6645301,
11.8227046,
21.51840081
],
[
2.63648471,
8.6583806,
0.20310611
],
[
14.87479246,
7.96447114,
11.08000857
],
[
2.89844791,
12.88620895,
8.98952012
],
[
14.65920151,
17.99889562,
21.548709
],
[
16.29819136,
6.58147506,
18.2415009
],
[
2.35337372,
11.12060537,
3.7244128
],
[
4.77705201,
17.14639595,
10.17209756
],
[
2.49112553,
14.68759269,
13.44319791
],
[
8.27648288,
11.27890438,
9.12315278
],
[
6.05876802,
15.15389956,
15.27149262
],
[
7.81425269,
6.96388237,
11.56959864
],
[
15.5796944,
12.94890613,
15.13278838
],
[
5.91903248,
17.69680258,
0.43632628
],
[
8.54754582,
17.620292,
3.51591965
],
[
12.22569551,
0.27836092,
15.36680933
],
[
0.34908407,
0.20137716,
14.96710038
],
[
11.45219975,
11.3507013,
6.96207465
],
[
6.10757901,
14.4457035,
21.77309636
],
[
14.72899648,
15.21679693,
18.7645052
],
[
5.2736428,
8.5862379,
2.93474983
],
[
8.78736026,
5.63601249,
3.19886057
],
[
0.15101922,
3.4502013,
18.26950382
],
[
13.25269172,
13.49849378,
10.07350495
],
[
8.36635188,
14.93030084,
6.90866526
],
[
3.78927567,
10.31709868,
12.02050876
],
[
17.76070093,
2.61246141,
21.59859982
],
[
14.8595959,
5.25322299,
6.61774063
],
[
5.71545318,
11.59120732,
0.20320317
],
[
8.66414984,
11.5193012,
2.84753796
],
[
0.70506574,
6.36530173,
16.52140811
],
[
17.73280114,
11.40639168,
7.9981342
],
[
12.1672934,
2.34685831,
18.58818871
],
[
5.79474828,
5.63084384,
6.22193851
],
[
13.29680724,
6.65729406,
14.85389967
],
[
6.13320386,
11.55529976,
13.64009193
],
[
14.87719479,
1.495851,
12.19799001
],
[
17.71239953,
8.84872888,
21.17389693
],
[
18.08119363,
9.00917543,
14.11310835
],
[
10.49639988,
4.08316074,
10.97260742
],
[
10.57920748,
9.56773542,
17.84720327
],
[
11.18290216,
8.05852601,
9.16561821
],
[
11.70140512,
5.76768567,
0.37597683
],
[
14.65330488,
5.37736159,
3.3210397
],
[
11.78199238,
2.72082106,
21.67828924
],
[
4.8808982,
7.79623522,
12.56840994
],
[
9.84582335,
12.71049305,
14.99058983
],
[
17.75080042,
5.65515833,
6.27037337
],
[
11.51069285,
0.57821542,
12.48510489
],
[
14.64500592,
11.42919562,
3.78070983
],
[
13.98569365,
17.40550183,
8.39415472
],
[
2.41352298,
17.39210702,
6.31689122
],
[
3.04866635,
0.82856736,
15.32769259
],
[
8.14919578,
2.90683787,
17.62330122
],
[
17.42899735,
17.43380201,
6.17670675
],
[
14.66689989,
5.84616179,
21.35989554
],
[
2.28712765,
8.35379424,
3.28383997
],
[
1.85339783,
16.46970318,
9.15040346
],
[
2.63393678,
2.44074939,
6.0451367
],
[
11.43279911,
14.93940058,
18.90219027
],
[
3.00289468,
17.99500093,
21.19910927
],
[
8.78736026,
17.2862043,
0.53787934
],
[
8.79061797,
2.56770891,
3.11007141
],
[
2.1093188,
4.42168912,
10.84989444
],
[
5.12240519,
4.72327257,
16.01141037
],
[
2.8401186,
17.59210102,
18.35630317
],
[
8.67605229,
5.75077836,
21.71320796
],
[
14.54700176,
8.94913537,
21.21090252
],
[
10.98339955,
8.94678764,
21.1771971
],
[
17.61379479,
2.6231445,
6.2567359
],
[
17.30600532,
14.42040624,
6.02040969
],
[
18.19080905,
0.64835619,
18.25970037
],
[
8.10331491,
4.9567172,
9.69340291
],
[
5.72034884,
2.38924488,
3.85134805
],
[
14.22900239,
18.185695,
18.59549277
],
[
1.15943376,
15.73559108,
15.8390007
],
[
17.4134914,
9.58005647,
18.16780517
],
[
4.1122435,
12.925902,
15.48100495
],
[
4.6324572,
10.28110013,
9.18032339
],
[
11.63710639,
14.5043058,
3.43576917
],
[
0.54316324,
16.83480279,
12.23358818
],
[
2.68438572,
17.88800624,
-0.002281
],
[
2.47578337,
2.49309107,
2.96981415
],
[
17.32229385,
17.55930557,
3.06119976
],
[
17.71589383,
2.62061477,
0.38332942
],
[
8.76466552,
5.94669568,
6.05418791
],
[
8.94352993,
15.34839731,
21.72019656
],
[
11.33370299,
14.63619738,
6.49476073
],
[
10.90790814,
7.01125559,
11.91740268
],
[
17.65239587,
8.67539711,
6.21902659
],
[
8.66638837,
2.41332279,
21.1106113
],
[
5.88501766,
5.25453336,
21.49280022
],
[
12.81439383,
13.03360647,
13.09590344
],
[
15.35360236,
9.74143118,
16.05040577
],
[
5.8112916,
17.63299523,
21.77649359
],
[
2.69801713,
5.70009283,
24.31289337
],
[
17.85599336,
5.40564357,
3.23280865
],
[
17.46450452,
8.68833694,
0.13062368
],
[
18.02550325,
14.30010773,
9.16554542
],
[
2.21376557,
11.17960806,
6.69197021
],
[
2.63122506,
5.59406271,
5.91058194
],
[
2.64125297,
9.15315145,
15.46181057
],
[
12.04169885,
11.16009823,
16.02880906
],
[
18.08339577,
2.13283252,
12.02769149
],
[
5.63237259,
5.61808601,
0.25010928
],
[
2.80262769,
13.2085034,
18.64319965
],
[
15.33609447,
0.78283209,
15.05758816
],
[
6.03965858,
8.8273445,
15.27479279
],
[
2.51027137,
11.62580451,
0.58716351
],
[
2.44489887,
14.61839829,
2.68398537
],
[
17.75669705,
11.3814948,
3.33962742
],
[
17.66619107,
14.54749315,
0.5207961
],
[
10.48409704,
15.42889358,
16.17840872
],
[
14.79109308,
15.07480465,
22.14320082
],
[
15.75140642,
11.5781037,
12.45719903
],
[
0.01463238,
5.88769299,
9.21422294
],
[
5.39940115,
14.1667966,
6.19740562
],
[
14.12439183,
16.84000784,
11.66261007
],
[
5.49527597,
11.58640266,
21.26120587
],
[
4.52369716,
16.92459899,
13.75021087
],
[
2.488705,
2.03983322,
9.05824133
],
[
12.25730799,
3.16663533,
15.48619786
],
[
5.51254727,
17.70200763,
3.63309998
],
[
5.73630978,
2.49139852,
0.40033986
],
[
8.12315233,
8.45707624,
8.75401895
],
[
14.47269332,
11.44080688,
6.60599591
],
[
2.13525305,
14.73050704,
5.7255297
],
[
8.68071136,
10.49599949,
12.93688859
],
[
12.00269738,
5.38038271,
8.53606207
],
[
6.39223695,
1.87183389,
10.15219947
],
[
14.7869072,
5.27660932,
10.29609663
],
[
3.65756609,
2.9540291,
12.93009412
],
[
7.32312174,
4.88324593,
13.71551054
],
[
11.50450503,
11.91120863,
21.93640629
],
[
8.92875196,
11.66810009,
18.81500267
],
[
13.54149914,
4.21579849,
12.64771111
],
[
8.71281523,
5.1910354,
0.13326867
],
[
8.47616749,
8.58762106,
2.60199068
],
[
5.59178777,
5.37730699,
3.18493191
],
[
5.6012151,
8.66806272,
24.20478851
],
[
6.94602868,
5.49826069,
17.99609921
],
[
8.29384518,
8.57291588,
22.23300915
],
[
10.10800495,
0.52909505,
17.70189868
],
[
0.68786724,
10.07120562,
10.02689004
],
[
0.95214178,
12.77790389,
12.24259085
],
[
0.06688306,
12.29370694,
15.40699376
],
[
2.97359353,
5.78683151,
18.22119029
],
[
13.60739942,
9.03279834,
13.6018973
],
[
17.9650992,
17.92109288,
21.59590629
],
[
2.65359221,
8.78708727,
21.33380963
],
[
2.7228958,
2.76255245,
21.42000233
],
[
2.56703553,
15.08779908,
21.4118975
],
[
8.56306997,
11.63559583,
24.16639975
],
[
8.24949307,
14.79360461,
3.5324933
],
[
5.59522747,
11.41649239,
3.32053011
],
[
5.28934895,
14.80250415,
0.34316925
],
[
9.81579423,
16.06680327,
12.26559499
],
[
17.64220417,
15.4421064,
18.81099878
],
[
15.10310483,
7.91873586,
7.88503055
],
[
15.48520275,
3.78157729,
18.12359258
],
[
1.23581695,
6.75209511,
12.66600764
],
[
10.49139503,
4.90384773,
18.62449059
],
[
14.85890432,
14.407794,
7.77745954
],
[
17.71989771,
11.705409,
21.60740836
],
[
14.64609789,
2.79396474,
22.03099501
],
[
7.49971122,
14.67210494,
9.82861286
],
[
6.23262758,
1.99764684,
15.1930893
],
[
14.67010299,
17.68619229,
0.52077183
],
[
14.8939019,
2.31779376,
2.96610146
],
[
11.69949418,
17.57080764,
3.51720574
],
[
11.52259531,
2.52577732,
0.31208455
],
[
9.24636915,
2.11386867,
13.16120315
],
[
5.35230092,
17.08639229,
7.49706633
],
[
11.17349304,
15.67380387,
9.53480058
],
[
11.55899425,
2.59377055,
3.52722758
],
[
4.07684552,
6.30342353,
10.00830231
],
[
8.79571382,
17.81719209,
6.69599836
],
[
5.25549793,
1.7475133,
18.78898956
],
[
14.68309742,
10.6785038,
9.82980189
],
[
7.14114522,
14.22909339,
12.83329719
],
[
15.1799066,
15.72330644,
15.74319868
],
[
11.75749589,
17.74499479,
21.76069645
],
[
14.73170821,
5.99541566,
24.28360436
],
[
14.61870768,
8.4000027,
2.80914921
],
[
11.80170241,
5.70143959,
3.68316066
],
[
11.90700456,
2.52708768,
6.35799776
],
[
11.68509839,
5.83587909,
21.60680171
],
[
10.87050823,
11.22499754,
9.77886763
],
[
5.61339055,
8.71347041,
5.825554
],
[
0.21124127,
3.64595482,
15.50820709
],
[
16.20499186,
6.81755861,
14.88690137
],
[
8.26949429,
17.59310199,
15.07328824
],
[
14.66069387,
1.88240779,
9.01344636
],
[
18.08310458,
5.69039251,
0.04777968
],
[
5.3771796,
16.08680449,
18.33400275
],
[
7.44687815,
12.22349337,
16.3173071
],
[
14.65579821,
11.83739158,
0.39907803
],
[
14.68460797,
14.62729784,
3.90541262
],
[
11.7467946,
11.37710873,
3.66314124
],
[
11.41419925,
14.47129196,
0.49148281
],
[
11.04300282,
1.2649907,
9.64584162
],
[
14.66069387,
17.73469388,
5.52031245
],
[
8.51684331,
11.53280521,
5.96052129
],
[
4.26315352,
14.38200535,
11.03560186
],
[
14.63570599,
12.16980493,
18.66960102
],
[
5.82672476,
2.5094524,
6.57546932
],
[
11.61060796,
8.50974552,
6.22023989
],
[
17.22550906,
17.73649563,
9.10771963
],
[
13.49660104,
7.61636984,
17.52631017
],
[
17.76059173,
5.60860408,
21.02490392
],
[
10.04270524,
6.74807303,
14.73509351
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5711474233337695104144849793209081764221623930559633549169376451676819297452116441017996472460425922361983631708929249283141888530473179338638401993625445 | 1 | CASTEP | PBEsol | null | [
[
0.16117,
0.19975,
0.15901
],
[
0.28203,
-0.30583,
0.25597
],
[
-0.10447,
0.05965,
0.09825
],
[
0.12732,
0.03637,
0.08672
],
[
-0.02224,
-0.42743,
-0.18412
],
[
-0.07177,
0.12646,
-0.09967
],
[
0.80388,
0.03588,
-0.96847
],
[
-0.06605,
0.40132,
-0.03576
],
[
-0.01239,
0.22501,
-0.37225
],
[
-0.58979,
0.01141,
0.39543
],
[
-0.33124,
-1.54713,
0.08976
],
[
0.80481,
-0.30792,
0.09163
],
[
0.46122,
-0.41334,
0.2261
],
[
0.03695,
0.13756,
-0.11884
],
[
0.71842,
0.28709,
0.0312
],
[
-0.32321,
0.214,
0.17527
],
[
0.04527,
-0.06223,
0.39494
],
[
-0.11635,
-0.35607,
0.06661
],
[
-0.09395,
0.08891,
0.20686
],
[
-0.82676,
0.52538,
0.16579
],
[
-0.81674,
0.39002,
-0.67662
],
[
0.2562,
-0.66136,
0.15927
],
[
-0.38525,
-0.81233,
-0.5938
],
[
0.17379,
-0.16048,
-0.02169
],
[
0.13104,
-1.18674,
0.35142
],
[
-0.18709,
0.40706,
0.10587
],
[
-0.9414,
0.03138,
0.49807
],
[
0.09908,
-0.21548,
-0.99311
],
[
0.05802,
-0.10013,
-0.24161
],
[
0.79632,
2.44019,
0.16423
],
[
0.24379,
-0.07406,
0.107
],
[
0.21323,
0.22485,
0.14928
],
[
-0.44089,
-0.33479,
-0.1734
],
[
-0.26644,
0.18839,
-0.05285
],
[
-0.10734,
0.31673,
0.09408
],
[
0.29744,
0.17942,
0.13614
],
[
-0.38928,
-0.1805,
-0.22777
],
[
0.30637,
0.0341,
0.12449
],
[
0.15573,
0.23785,
0.11
],
[
-0.04476,
-0.24412,
0.00126
],
[
-0.88334,
-0.00544,
-0.16399
],
[
-0.06543,
-0.10916,
0.17498
],
[
-0.61555,
0.64078,
-0.05948
],
[
0.00629,
0.21159,
-0.15596
],
[
0.06482,
0.10636,
0.4001
],
[
-0.08847,
0.35733,
-0.01241
],
[
0.10695,
0.12972,
0.06903
],
[
0.16872,
0.6612,
-0.27488
],
[
0.18413,
0.64504,
0.57984
],
[
0.22627,
0.86242,
0.33701
],
[
-1.22818,
0.22726,
-0.45319
],
[
0.46257,
0.23173,
0.99355
],
[
0.12918,
0.91646,
0.7231
],
[
-0.17987,
-0.47411,
0.04085
],
[
-0.06889,
0.22891,
0.13965
],
[
0.74615,
0.44313,
-0.54096
],
[
0.17022,
-0.30677,
0.40765
],
[
-0.49656,
-0.61584,
-0.09334
],
[
-0.01353,
0.4168,
-1.20687
],
[
-0.73164,
0.37641,
-0.28992
],
[
-0.58355,
-0.19521,
0.0182
],
[
0.44665,
-0.42165,
0.76811
],
[
-0.42739,
-0.41997,
0.4297
],
[
0.04289,
-0.03059,
1.3293
],
[
-0.11507,
0.35747,
0.22605
],
[
0.21171,
-0.33178,
-0.35712
],
[
0.0061,
0.33369,
-0.3197
],
[
0.11674,
0.34362,
0.06717
],
[
0.00535,
0.19297,
-0.2764
],
[
-0.46405,
0.37483,
0.19605
],
[
-0.20749,
-0.00996,
0.1247
],
[
0.28547,
0.08455,
0.40386
],
[
-0.84063,
0.40289,
-1.16358
],
[
-0.25055,
0.21561,
0.17385
],
[
0.02508,
0.64189,
0.0098
],
[
-0.666,
-0.97969,
0.54712
],
[
-0.44888,
-0.46945,
0.15206
],
[
0.17621,
-0.19661,
-0.16744
],
[
-0.08439,
-0.16367,
0.23658
],
[
0.06432,
0.65283,
0.35464
],
[
0.62076,
-0.39731,
-0.0439
],
[
-0.22536,
-0.16296,
0.17185
],
[
0.02587,
-0.18836,
-0.21581
],
[
0.22051,
0.15182,
-0.17554
],
[
0.46433,
-0.22215,
0.57361
],
[
-0.29169,
0.00182,
-0.27183
],
[
0.38354,
-0.60274,
0.46255
],
[
0.7564,
0.53785,
-0.94798
],
[
-0.33885,
0.01359,
-0.21547
],
[
-0.03842,
-0.68648,
-0.33371
],
[
0.11539,
0.32258,
-0.44756
],
[
-0.47455,
-0.72483,
0.13805
],
[
0.1092,
0.74405,
0.17067
],
[
1.06343,
-0.15956,
0.16535
],
[
0.16608,
0.26517,
0.11191
],
[
0.75834,
0.18054,
-0.12717
],
[
0.36208,
0.25808,
0.13115
],
[
0.59262,
-0.61404,
-0.34032
],
[
-0.13409,
0.28708,
0.12757
],
[
-0.32849,
0.56755,
-0.16717
],
[
0.46254,
0.15261,
-0.31413
],
[
-0.18849,
-0.38197,
0.47441
],
[
0.17429,
0.77241,
0.22409
],
[
-0.71188,
0.00445,
-0.45653
],
[
-0.2058,
-0.19437,
0.04875
],
[
-0.40551,
0.44576,
-0.06089
],
[
-0.15643,
0.0686,
-1.10083
],
[
0.21407,
0.0418,
-0.85232
],
[
0.13317,
-0.08742,
0.0952
],
[
0.06052,
0.1894,
0.43295
],
[
0.53236,
-0.53145,
-0.51519
],
[
0.04898,
0.28524,
-0.44592
],
[
0.14032,
-0.3422,
-0.4433
],
[
-0.38318,
-0.32229,
-0.58806
],
[
0.21033,
0.56273,
-0.84453
],
[
0.20084,
0.05386,
0.16361
],
[
-0.17396,
0.10965,
0.59153
],
[
0.24862,
-0.6003,
-0.03117
],
[
-0.63838,
0.1514,
0.13095
],
[
-0.02965,
0.30416,
0.61503
],
[
0.22378,
0.35171,
0.67968
],
[
0.32699,
-0.10389,
0.10617
],
[
-0.54905,
-0.24062,
0.6277
],
[
-0.03571,
-0.03003,
0.55478
],
[
0.85745,
0.44475,
0.04364
],
[
0.35128,
-0.47969,
-0.54905
],
[
-0.17261,
-0.5718,
-0.05176
],
[
-0.5733,
0.04821,
-0.1731
],
[
0.05717,
0.1132,
0.34116
],
[
-0.12488,
0.18432,
-0.06655
],
[
0.09854,
-0.17441,
0.33014
],
[
-0.41727,
-0.25799,
0.16557
],
[
-1.1848,
1.27541,
-0.5128
],
[
-0.1659,
0.30222,
0.01697
],
[
0.24442,
0.43725,
-0.21351
],
[
0.1834,
-0.11468,
-0.20843
],
[
0.42987,
-0.64486,
0.00129
],
[
-0.74465,
0.13154,
0.15007
],
[
0.386,
-0.07876,
-0.2961
],
[
-0.32039,
-0.56718,
0.0374
],
[
-0.40644,
-0.42709,
-0.41911
],
[
0.38386,
-0.31954,
1.066
],
[
-0.44812,
0.51968,
-0.27324
],
[
-0.12226,
0.29709,
-0.1083
],
[
-0.17602,
0.01639,
0.01817
],
[
0.2881,
-0.41303,
-0.34812
],
[
0.15627,
0.09698,
0.19121
],
[
-0.47527,
0.43595,
-0.01911
],
[
-0.2119,
-0.06151,
-0.12162
],
[
0.04403,
0.10724,
-0.46341
],
[
0.31642,
0.25181,
0.60628
],
[
-0.28741,
0.00975,
-0.02676
],
[
-0.11546,
1.33827,
0.76061
],
[
0.05943,
-0.18461,
0.13191
],
[
-0.13415,
-0.41885,
-0.58974
],
[
0.01774,
-0.5645,
-0.1725
],
[
0.10068,
-0.74977,
-0.60341
],
[
-0.29347,
-0.02955,
0.40462
],
[
0.37859,
-0.13161,
-0.48012
],
[
0.48518,
0.02433,
0.36945
],
[
-0.42566,
1.29701,
-0.15499
],
[
0.0354,
-0.08774,
-0.0376
],
[
1.05928,
-0.12588,
0.0717
],
[
-0.3859,
-0.10216,
0.02985
],
[
-0.47293,
0.07238,
-0.11979
],
[
0.30437,
-0.22275,
-0.14089
],
[
0.28369,
-0.17475,
0.24736
],
[
0.13395,
-1.05687,
-0.36318
],
[
0.796,
-0.46452,
-0.2161
],
[
-0.20282,
-0.11682,
0.2207
],
[
-0.28485,
-0.04581,
-0.03357
],
[
0.1492,
-0.97707,
0.06688
],
[
0.00498,
-0.0099,
0.28482
],
[
-0.47616,
0.23759,
-0.39548
],
[
0.18549,
0.14764,
-0.3681
],
[
-0.18975,
-0.08462,
0.17605
],
[
-0.24789,
-0.18334,
-0.34316
],
[
0.07198,
-0.29796,
0.50951
],
[
0.4434,
0.29447,
0.41496
],
[
0.17721,
0.38817,
0.7832
],
[
0.0967,
0.00419,
-0.43854
],
[
-0.11312,
0.33328,
-0.25955
],
[
0.39516,
0.19141,
-0.17284
],
[
0.31151,
0.09936,
0.02983
],
[
1.05388,
-0.63766,
0.72483
],
[
-0.82627,
-0.87514,
-0.19155
],
[
0.55427,
0.0919,
0.32504
],
[
0.00807,
-0.36672,
-0.14429
],
[
-0.2068,
1.21293,
-0.36446
],
[
-0.33647,
-0.37429,
-0.03135
],
[
-0.41479,
0.18342,
0.02696
],
[
-0.27498,
0.27963,
0.08672
],
[
0.00422,
-0.5196,
0.03943
],
[
0.16597,
0.13895,
-0.05911
],
[
0.45294,
-0.79248,
0.06608
],
[
0.17883,
0.49813,
-0.45405
],
[
0.34641,
-0.85662,
-0.10748
],
[
0.60293,
0.70587,
0.05845
],
[
0.18285,
-0.22603,
0.08041
],
[
-0.21802,
-0.20287,
-0.13354
],
[
-0.31007,
-0.25479,
-0.00968
],
[
-0.41039,
-0.34768,
0.20686
],
[
-0.15261,
-0.51344,
-0.73863
],
[
-0.42233,
0.06941,
0.15227
],
[
-0.11412,
0.7953,
0.0718
],
[
0.40293,
-0.02885,
0.22268
],
[
0.29421,
0.0641,
-0.89926
],
[
0.19469,
-0.36355,
0.06315
],
[
0.20977,
-0.12039,
-0.03519
],
[
-0.62553,
0.3872,
0.26228
],
[
-0.41223,
0.12319,
0.26553
],
[
-0.08249,
-0.59067,
0.218
],
[
0.03084,
0.48284,
0.06306
],
[
-0.10442,
0.06309,
-0.60045
],
[
0.11324,
-0.22113,
0.18337
],
[
0.47281,
-0.35093,
-0.66732
],
[
0.17701,
0.26425,
-0.48103
],
[
-0.29354,
0.15711,
0.39257
],
[
0.50664,
-0.24081,
-0.08057
],
[
0.17471,
0.58907,
-0.06304
],
[
0.38844,
-0.11428,
-0.07754
],
[
0.06425,
-0.10053,
0.07924
],
[
-0.10609,
0.15224,
0.06585
],
[
0.03494,
-0.10311,
-0.18711
],
[
0.00038,
0.37383,
0.2793
],
[
-0.29014,
0.12385,
-0.16346
],
[
-0.56336,
-0.07517,
0.477
],
[
0.16492,
-0.33035,
0.28432
],
[
1.05376,
0.15496,
0.64106
],
[
0.02392,
-0.34133,
0.38978
],
[
0.15934,
-0.10445,
-1.23225
],
[
0.43246,
-0.43249,
-0.10925
],
[
0.00894,
-0.43721,
-0.13346
],
[
0.12438,
0.69965,
0.18222
],
[
-1.36903,
0.57728,
-0.09299
],
[
0.5621,
-0.30345,
0.00141
],
[
-0.34994,
-0.04461,
0.78645
],
[
0.22813,
-0.17342,
0.17376
],
[
-0.08009,
-0.54515,
-0.3817
],
[
-0.4097,
0.03059,
0.03134
],
[
0.34898,
0.16232,
-0.71776
],
[
-0.35296,
0.1118,
-0.07866
],
[
-0.3108,
-2.08973,
-0.27471
],
[
0.003,
0.61346,
0.80308
],
[
0.04913,
-0.36942,
-0.14046
],
[
0.32924,
0.23769,
-0.06836
],
[
-0.27954,
-0.049,
0.6464
],
[
-0.06435,
-0.07662,
-0.20984
],
[
0.39929,
-0.36842,
0.01427
],
[
-0.27184,
0.01318,
0.41388
],
[
0.20003,
0.38895,
0.1315
],
[
0.30974,
0.27054,
0.37865
]
]
| null | [
[
-0.20417623818386196,
-0.013530027993468809,
0.0412654581908552
],
[
-0.013530027993468809,
-0.04302888311122954,
-0.0067481061583643375
],
[
0.0412654581908552,
-0.0067481061583643375,
-0.26457479413915524
]
]
| true | null | null | -344,777.179653 | null | 0.637159 | 2.572086 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:33:36 | 12389753869474063073878551412779482353103321386872638729989177443324163383048694078007714582258182883395007325764418494715113661479244455184747030728326377 | PO_1238975386947406307387855 | {"config-type": "iter_5", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "11537440991536537754037912655592939354506471664412049949820742337379677114227315085678059548225781043192209954397305076699925857114903568900171002734974579", "id": "MD_1153744099153653775403791"} | MD_1153744099153653775403791 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 11848177506612025757568188623342058985393316106048680018640612349712873094967812546529756809428240539957829628977276313232141774304568390617101257937214573 | CO_1184817750661202575756818 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb3Te3 | SbTe | AB | [
51,
51,
51,
52,
52,
52
]
| [
"Sb",
"Te"
]
| [
0.5,
0.5
]
| 2 | 6 | [
[
4.28539,
0,
0
],
[
-1.999558,
3.605027,
0
],
[
0,
0,
12.645942
]
]
| [
[
0.01581299,
2.46142231,
2.02751123
],
[
2.45814222,
3.64185956,
6.25111676
],
[
2.04963687,
1.36379613,
10.46155785
],
[
-0.13353615,
-0.16964536,
0.29594033
],
[
1.58166846,
1.330565,
4.23429134
],
[
0.32093244,
2.55315583,
8.43446394
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8316179052290545743706450859972828924197922009373259151121564171091251299138366037438364281180921545896608698175615400989032871142939645855754852351476722 | 1 | CASTEP | PBEsol | null | [
[
-0.22315,
-0.11637,
0.57059
],
[
-0.54953,
-0.26969,
0.74801
],
[
0.31909,
-0.21733,
0.13927
],
[
-0.32386,
0.5428,
-1.04328
],
[
1.17521,
0.08925,
-0.32576
],
[
-0.39775,
-0.02867,
-0.08884
]
]
| null | [
[
-0.004397464139515142,
-0.005489261251755845,
0.008149328479512373
],
[
-0.005489261251755845,
-0.022091436194497736,
-0.016479428251633815
],
[
0.008149328479512373,
-0.016479428251633815,
-0.007435254474891577
]
]
| true | null | null | -8,853.284355 | null | 0.808628 | 1.222785 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:57:18 | 8274206206088554465661944068914745730933684224649437097025330839962005803933715023445704888244306451899044877105866077023956532881272673749438079954024183 | PO_8274206206088554465661944 | {"config-type": "cryst", "masses": [121.76, 121.76, 121.76, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "10217346206216549225131140678436504793353355317643081899948485688000389515285471674369097264338264963227107133936950654200823616156628129723923415110778397", "id": "MD_1021734620621654922513114"} | MD_1021734620621654922513114 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 1187303713045992647148101413903586084578220297300548948663867519133978274361752998640328190124399337016539459534092984302122116892710345008383370373577756 | CO_1187303713045992647148101 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge28Sb56Te112 | GeSb2Te4 | A4B2C | [
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 196 | [
[
19.264599,
0,
0
],
[
0,
19.264599,
0
],
[
0,
0,
19.264599
]
]
| [
[
9.90614577,
1.77534839,
3.10832378
],
[
17.4533992,
10.07800526,
6.79406539
],
[
6.89404866,
15.15540224,
15.97900238
],
[
0.270841,
9.38436411,
14.57120327
],
[
19.02259711,
6.33707058,
11.46110715
],
[
13.69190918,
11.74630027,
12.20670492
],
[
10.72379315,
12.83020367,
11.79130237
],
[
2.5522704,
12.52250949,
3.06831121
],
[
7.04007432,
10.07199471,
6.26960595
],
[
12.10460255,
4.6876934,
13.41170559
],
[
18.95299411,
16.4232055,
3.53622906
],
[
9.90645401,
7.41386534,
0.54620918
],
[
9.31776639,
10.82190775,
8.13574839
],
[
18.25480651,
4.72300541,
2.1497944
],
[
5.37058491,
4.56559438,
3.2870222
],
[
6.72182315,
11.27289202,
16.60579537
],
[
0.28688841,
10.0521907,
18.31059679
],
[
16.60579537,
4.21827292,
8.53701072
],
[
8.9630666,
15.10159621,
19.10329651
],
[
17.43579135,
18.70070492,
8.63325666
],
[
6.02798935,
18.62590048,
14.92170339
],
[
14.89850881,
2.51784456,
19.04199656
],
[
11.26189193,
0.01907195,
9.43389339
],
[
16.84440669,
2.90404198,
5.14965849
],
[
8.74961484,
15.85919583,
8.32180589
],
[
1.04624111,
19.08370442,
1.71164036
],
[
13.74540697,
11.01669211,
17.52009324
],
[
16.03169105,
6.64162462,
6.9701053
],
[
13.78790468,
8.34101269,
11.99510257
],
[
13.18769683,
8.05730294,
2.09803042
],
[
0.71980248,
13.58140744,
15.99510758
],
[
1.10850429,
15.46049569,
8.82725117
],
[
5.89161525,
16.1744032,
7.88178318
],
[
10.25830264,
3.79302616,
1.181363
],
[
16.98919942,
9.77568591,
0.19798228
],
[
9.37446211,
0.24878303,
12.6621971
],
[
19.03149735,
8.60410932,
4.65322904
],
[
17.93759563,
12.5613084,
12.89720594
],
[
1.89613742,
4.04402462,
14.4221916
],
[
11.55269105,
11.96520391,
5.74522357
],
[
7.53831465,
6.03403843,
14.86369768
],
[
12.92040052,
0.79296942,
6.33431574
],
[
13.48410195,
10.24190847,
6.84039675
],
[
6.58400421,
10.48689638,
12.28759697
],
[
5.57760229,
7.87436631,
1.77509795
],
[
1.97822388,
5.77857059,
6.09980778
],
[
18.81359547,
0.69419982,
15.07360475
],
[
3.91797635,
8.19236705,
18.56140261
],
[
9.41830833,
5.20040144,
10.12250649
],
[
6.1067623,
4.28616137,
16.82859046
],
[
17.32989385,
15.62659507,
19.40209044
],
[
12.32680043,
17.75670104,
12.64809542
],
[
9.9699116,
17.91339929,
3.32194892
],
[
10.09590207,
14.20989572,
3.2206364
],
[
14.89469442,
5.23929667,
18.26979437
],
[
9.54923055,
14.88849122,
15.26309135
],
[
16.62579202,
13.68930846,
2.1224194
],
[
16.46410424,
14.87020912,
9.36768097
],
[
2.17570528,
9.88794073,
3.50642672
],
[
16.2828051,
18.66739643,
12.06630453
],
[
16.45360504,
7.38878283,
15.82519382
],
[
12.79760797,
6.15355601,
4.94974974
],
[
11.45270778,
5.30797496,
7.62548696
],
[
8.56234367,
1.39263786,
16.33019602
],
[
11.54400272,
8.98841881,
4.58975218
],
[
11.27269937,
12.65029158,
9.10323582
],
[
10.29180378,
7.15473722,
16.87299536
],
[
4.1429676,
17.34969786,
0.556535
],
[
1.93119899,
2.11706384,
10.1478009
],
[
2.75994278,
15.72960288,
14.49869132
],
[
0.26483044,
19.2099068,
6.41493809
],
[
6.25837469,
12.8371004,
2.47297731
],
[
7.93239128,
15.70039775,
4.55492179
],
[
5.23632992,
6.01508207,
9.28345614
],
[
8.84547548,
14.80210876,
11.22569375
],
[
1.14930671,
17.8791083,
16.25729877
],
[
8.76849415,
6.55639804,
7.29427071
],
[
12.61609692,
16.75879481,
17.81740379
],
[
1.95537606,
11.33220772,
14.78609988
],
[
13.56510959,
7.20045211,
8.24492087
],
[
15.78259979,
11.39310311,
8.26314518
],
[
15.10650869,
17.22779148,
1.0730189
],
[
13.55480303,
12.45109563,
0.52164681
],
[
3.28257208,
0.69737848,
19.10379739
],
[
2.47869889,
5.23850682,
11.68530855
],
[
4.35185365,
18.1486971,
12.89310259
],
[
16.18280257,
4.93915421,
11.22060789
],
[
15.05869395,
5.6169406,
2.00430814
],
[
11.57810106,
15.87809441,
8.06830303
],
[
12.53060063,
1.84876577,
11.88989859
],
[
14.59969562,
10.84749114,
2.66629756
],
[
18.58049382,
11.23850471,
2.08275359
],
[
18.57710326,
3.68751395,
12.43040545
],
[
8.19999583,
18.47690808,
8.14865567
],
[
13.33840379,
15.58590823,
10.22559136
],
[
14.36680588,
17.54920205,
15.3336961
],
[
3.8392612,
14.90530922,
10.12510721
],
[
13.40769855,
5.6631949,
11.06030717
],
[
19.1462951,
13.36550908,
4.09607757
],
[
16.40490413,
2.84815537,
2.40609062
],
[
18.72110613,
5.40905631,
5.16961661
],
[
5.99227278,
8.789743,
14.58580584
],
[
-0.03745038,
5.64323678,
8.70698228
],
[
10.825202,
19.15350006,
18.04759649
],
[
18.70220756,
12.98439752,
18.38950459
],
[
2.30262046,
17.54949102,
3.56612771
],
[
10.20260869,
5.57469334,
4.34830896
],
[
5.09456173,
1.39362036,
16.83529454
],
[
6.63230056,
13.54230031,
18.18990408
],
[
12.51549718,
14.72670712,
13.60109586
],
[
6.47402261,
15.75649626,
12.54660951
],
[
2.01765851,
3.09697694,
2.09745248
],
[
7.70210227,
7.8440631,
4.72468143
],
[
11.75410243,
16.3918042,
5.30747408
],
[
0.00628026,
0.64420819,
12.22529526
],
[
1.89411464,
18.43789726,
8.82861896
],
[
18.85769214,
13.20979333,
10.20630749
],
[
17.77619682,
18.28160357,
1.96965113
],
[
7.58183338,
7.4688465,
17.69079685
],
[
15.81769989,
2.15584348,
16.49989787
],
[
10.28529235,
7.12216078,
13.70400735
],
[
18.43130877,
9.28239659,
11.88319451
],
[
7.02893938,
4.65929738,
7.81185269
],
[
11.83489816,
5.5908178,
-0.00423821
],
[
13.84309776,
3.71933907,
6.30586193
],
[
9.17239573,
2.01290016,
9.69589194
],
[
16.09270204,
12.25989448,
17.98610389
],
[
6.37407787,
5.23284303,
0.65495784
],
[
3.80905431,
11.35449686,
17.07519659
],
[
12.15010553,
2.50050642,
8.86352641
],
[
4.10850323,
11.43390553,
0.90612968
],
[
4.71252547,
17.20359514,
16.56250782
],
[
10.76409469,
11.21600365,
1.77477045
],
[
0.96486744,
2.89063382,
7.06086083
],
[
9.54568586,
10.84600777,
12.84650152
],
[
8.2881699,
17.04830321,
17.47150792
],
[
4.49816828,
10.31499836,
5.3147561
],
[
18.55069149,
16.1520948,
6.1216731
],
[
3.08767213,
17.74739624,
6.30067975
],
[
16.20609347,
8.00985424,
4.54053113
],
[
11.05770644,
2.68746935,
16.10279669
],
[
6.53044862,
16.00660855,
1.24287487
],
[
7.46318271,
12.41069776,
10.16009172
],
[
16.32640089,
18.80490714,
17.40760724
],
[
17.60869113,
10.34950126,
15.92159387
],
[
3.59323301,
2.69791077,
4.48198602
],
[
6.4195038,
12.58140137,
14.21399908
],
[
18.07019386,
17.17699073,
10.69730433
],
[
15.82839174,
1.69597824,
8.34831398
],
[
1.03924806,
7.45358894,
1.21393944
],
[
6.49218913,
5.49715332,
12.19000252
],
[
18.28069814,
15.56639319,
14.19419507
],
[
11.39210135,
9.22810895,
18.39530323
],
[
13.40550239,
0.95560117,
14.37219997
],
[
12.29420473,
10.42509554,
9.78961422
],
[
11.48929126,
16.43590087,
1.5050468
],
[
17.46669177,
13.48939972,
6.75045034
],
[
16.99060573,
8.09207555,
8.75587583
],
[
14.53860757,
14.97730102,
3.12229062
],
[
19.13450516,
1.83241013,
3.77821169
],
[
12.27559513,
1.38809142,
0.70138552
],
[
3.50109043,
5.67045766,
17.39639525
],
[
10.00320082,
1.1354362,
5.75838129
],
[
6.36498498,
17.77240169,
5.5296527
],
[
14.06099963,
5.80344118,
15.54899726
],
[
15.140896,
17.21919947,
7.92663117
],
[
15.65770739,
0.29800408,
4.68463033
],
[
14.78359548,
8.42539164,
18.07190841
],
[
13.91460795,
18.61819465,
10.1441021
],
[
3.0932396,
1.73851447,
13.05030171
],
[
14.63259955,
10.47730261,
14.48470523
],
[
15.81889429,
10.4198941,
11.17340963
],
[
3.34897715,
7.20174284,
3.86141549
],
[
0.99280111,
16.3762962,
18.5410014
],
[
10.16519684,
11.57669474,
16.07359156
],
[
6.64295388,
8.40398867,
9.45215623
],
[
15.5417923,
13.95269406,
12.21410253
],
[
8.39056124,
11.87069179,
4.1908016
],
[
11.04339285,
14.11309111,
17.56149286
],
[
13.46990394,
1.81580404,
3.39814041
],
[
8.90812396,
3.89971351,
17.77409698
],
[
7.10852144,
13.81109926,
6.6555144
],
[
9.90100213,
17.69490021,
14.69829183
],
[
7.61525746,
3.81205959,
3.85028055
],
[
12.08670574,
9.35413796,
14.1395992
],
[
7.62987929,
2.50484096,
13.7305925
],
[
18.60299488,
5.41626127,
17.15999935
],
[
7.51876108,
19.18389959,
2.31993933
],
[
0.46344846,
2.6690524,
16.68539669
],
[
3.76206795,
7.35636051,
13.28039808
],
[
6.87734626,
18.21980274,
10.94940087
],
[
3.98176144,
13.21549565,
5.0926738
],
[
10.85300082,
7.7051846,
10.93510654
],
[
5.32180694,
6.31840318,
5.58954634
],
[
16.62440497,
14.89559986,
16.20399363
],
[
1.60487595,
15.65040611,
12.04540244
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2951876784434116362044730989434365929425815446379112342528249852917930147886526771896147432835496212961966718523673697350030525938420697647488387308756420 | 1 | CASTEP | PBEsol | null | [
[
-0.6739,
-0.83229,
0.43914
],
[
0.40046,
-0.99733,
-0.76678
],
[
-0.70157,
0.15058,
0.27846
],
[
0.09425,
-1.2129,
-0.79084
],
[
0.44116,
-0.42623,
-0.18527
],
[
-0.26381,
0.77251,
0.33707
],
[
0.8742,
1.27415,
0.18753
],
[
-0.96423,
0.36989,
-0.6477
],
[
0.31786,
0.04999,
0.07268
],
[
0.02205,
0.01793,
0.52069
],
[
0.75819,
-0.82736,
-0.27258
],
[
-0.47262,
0.17954,
0.43947
],
[
0.22154,
0.4504,
0.15737
],
[
0.52198,
0.88389,
0.24555
],
[
-1.63997,
0.2351,
-0.29856
],
[
0.01129,
-0.25524,
-0.3971
],
[
-0.45751,
0.18566,
-0.02291
],
[
0.0958,
0.99333,
-0.00145
],
[
-0.12565,
-0.36482,
0.79696
],
[
-0.31314,
0.44419,
-1.42135
],
[
0.84544,
0.9173,
-0.3626
],
[
-0.24127,
0.27862,
-0.30746
],
[
-0.71963,
-0.36908,
0.07628
],
[
-0.34599,
-0.75525,
0.34919
],
[
-0.09379,
-0.6706,
0.49135
],
[
0.4979,
0.29861,
-0.29974
],
[
-0.58296,
-0.9109,
-0.73564
],
[
-0.92392,
-1.29758,
-0.88376
],
[
-0.18101,
0.09191,
0.31612
],
[
-0.03296,
0.74812,
0.24955
],
[
0.70519,
0.48942,
-0.62161
],
[
0.6257,
-0.03527,
0.31456
],
[
-0.36939,
-0.23279,
0.38833
],
[
-0.44135,
-0.60036,
0.98837
],
[
0.10313,
0.17815,
0.0698
],
[
-0.56969,
0.86079,
-1.16944
],
[
-0.1381,
-0.43753,
0.10354
],
[
0.15422,
0.22084,
-0.09135
],
[
-0.21968,
-0.00597,
-0.67931
],
[
-0.5106,
-0.4377,
0.056
],
[
-0.22451,
0.35794,
-0.36707
],
[
-0.3432,
0.10656,
-0.40487
],
[
-0.28491,
-0.68433,
0.08454
],
[
0.36662,
-0.08072,
-0.03234
],
[
-0.03181,
-0.40559,
-0.91389
],
[
0.73105,
-0.32762,
0.64423
],
[
-1.1347,
-0.36015,
-0.09176
],
[
-0.32335,
-0.18215,
0.64698
],
[
-0.1216,
0.05818,
0.28289
],
[
-1.00565,
0.12286,
0.32384
],
[
0.27422,
0.73042,
-0.43987
],
[
-0.27156,
-0.60763,
0.74197
],
[
-0.54672,
0.83033,
0.3851
],
[
0.83869,
-0.64928,
-0.30452
],
[
0.345,
-0.50941,
0.54144
],
[
0.87711,
-1.11184,
-0.50792
],
[
0.70036,
-0.93502,
0.10677
],
[
0.18985,
-0.53103,
0.28372
],
[
-0.50908,
0.08058,
-0.83856
],
[
-0.32712,
0.70589,
0.67279
],
[
0.46259,
0.15352,
0.40293
],
[
0.78595,
0.64412,
-0.11441
],
[
0.05586,
-0.20935,
0.24571
],
[
-0.49885,
-0.18898,
-0.5885
],
[
-0.05636,
0.48119,
-0.3051
],
[
-1.16491,
2.35239,
-1.1473
],
[
0.05778,
-0.33382,
-0.51907
],
[
-0.73485,
-0.27852,
-0.18477
],
[
-0.45382,
-0.21451,
0.05791
],
[
0.30782,
0.45169,
1.04696
],
[
0.00484,
-0.00441,
0.39697
],
[
-0.25687,
0.34049,
-0.0021
],
[
-0.17159,
-0.16119,
-0.54381
],
[
-0.66581,
0.97504,
1.02219
],
[
-0.13524,
-0.39641,
-0.82867
],
[
1.02844,
-0.58673,
-0.42336
],
[
1.19631,
1.69816,
0.22879
],
[
0.05989,
0.36535,
0.27497
],
[
0.74961,
0.66813,
-0.12563
],
[
-0.03426,
0.21227,
-0.16999
],
[
-0.45795,
0.81136,
0.50909
],
[
-0.9044,
-0.1296,
-0.02294
],
[
-0.73573,
-0.26057,
0.95637
],
[
-0.08593,
0.49824,
-0.12071
],
[
-0.11466,
0.19966,
-0.11354
],
[
-0.19081,
-0.2028,
0.08067
],
[
-0.10333,
0.05964,
-0.3407
],
[
0.3531,
0.04087,
0.23813
],
[
-0.3991,
0.32888,
-0.59403
],
[
-0.27851,
0.46542,
-0.68354
],
[
-0.11972,
-0.50808,
-0.41644
],
[
0.94607,
-0.42918,
0.42444
],
[
0.66373,
0.29914,
0.60959
],
[
0.32746,
0.74054,
0.45135
],
[
-0.02309,
-0.70936,
0.87407
],
[
0.24493,
-0.38283,
0.41102
],
[
-0.73186,
0.35826,
-0.19395
],
[
-0.17702,
-0.68814,
-0.21795
],
[
-0.01191,
0.23382,
-0.22951
],
[
-0.1382,
-0.1513,
-0.43228
],
[
-0.83415,
0.35344,
-1.04983
],
[
0.17066,
-0.65702,
0.45878
],
[
-0.23869,
-0.15793,
0.41732
],
[
0.2344,
-0.81181,
-0.25178
],
[
2.28195,
-0.45997,
0.43316
],
[
0.00356,
-0.32795,
-1.21645
],
[
-0.48386,
-0.48363,
-0.78211
],
[
0.15889,
0.20177,
-0.27802
],
[
0.25784,
0.16044,
-0.03292
],
[
-0.82272,
0.17447,
-0.19562
],
[
-0.25106,
0.16156,
0.1711
],
[
0.5408,
-0.27095,
0.44976
],
[
-0.0955,
0.46173,
0.09047
],
[
0.05613,
-0.06634,
-0.25666
],
[
0.03001,
-0.09091,
-0.38927
],
[
-0.06973,
0.39204,
0.64873
],
[
-0.19939,
-0.10573,
-0.119
],
[
-0.99446,
0.28852,
-0.31797
],
[
0.05701,
0.28594,
0.24067
],
[
-0.32312,
-0.21041,
0.43283
],
[
-0.55433,
-1.0722,
0.06616
],
[
0.61743,
-0.30727,
0.71793
],
[
-0.10026,
-2.20302,
-0.42329
],
[
1.25833,
0.51292,
-0.44121
],
[
0.48097,
-0.35791,
-0.04876
],
[
-0.08389,
0.05773,
0.12424
],
[
-1.16619,
-0.35198,
0.51205
],
[
-0.00496,
0.43997,
0.35697
],
[
-0.27552,
-0.06538,
-0.30402
],
[
-0.00231,
0.18464,
0.03327
],
[
0.43713,
-0.11576,
0.54578
],
[
-0.77147,
-1.11146,
0.84344
],
[
0.25905,
0.79127,
0.09617
],
[
0.23294,
-0.24218,
0.70714
],
[
-0.80812,
-1.25122,
0.51597
],
[
-0.17754,
0.40854,
-0.08113
],
[
0.07686,
0.37455,
0.27008
],
[
-0.02489,
0.76429,
0.72772
],
[
0.06607,
0.243,
0.39966
],
[
-0.41573,
0.71917,
0.17192
],
[
0.7855,
0.38509,
-0.43421
],
[
0.27463,
0.21899,
0.64334
],
[
0.2668,
0.49566,
-0.6131
],
[
-0.15866,
-0.19821,
-0.37871
],
[
0.10794,
-0.15363,
0.31843
],
[
-0.3202,
0.64251,
-0.89392
],
[
-0.21285,
0.49051,
0.09367
],
[
0.48491,
-1.1806,
0.0692
],
[
0.00961,
-0.34268,
0.21954
],
[
0.11551,
0.64529,
0.03166
],
[
-0.04496,
-0.13313,
-0.52239
],
[
0.67653,
-0.11528,
-0.58947
],
[
-0.15575,
0.70091,
0.2795
],
[
0.10031,
-0.28535,
0.9
],
[
1.02878,
-2.41851,
-0.04414
],
[
-0.02017,
-0.54079,
-0.33351
],
[
-0.25001,
-0.48834,
0.18814
],
[
0.94782,
0.70799,
0.72578
],
[
-0.80678,
1.19755,
0.12575
],
[
0.12071,
-0.56538,
0.27922
],
[
0.28578,
0.30983,
0.05598
],
[
0.0173,
-0.20268,
-0.23421
],
[
0.17251,
0.05034,
0.11472
],
[
-0.30071,
0.32994,
-0.33664
],
[
-0.79355,
-0.4669,
-0.816
],
[
0.89696,
0.76722,
-0.61725
],
[
-0.17433,
0.41251,
0.1322
],
[
-0.22137,
0.23585,
-0.36203
],
[
0.67267,
0.39984,
0.17853
],
[
-0.12321,
0.34165,
0.05735
],
[
0.67476,
0.43347,
0.29368
],
[
0.45556,
0.10441,
-0.5228
],
[
-0.35454,
-0.0545,
-1.17803
],
[
0.15084,
0.18322,
0.43846
],
[
-0.13892,
0.45794,
-0.21471
],
[
0.25229,
0.17771,
-0.48054
],
[
-0.298,
0.13307,
0.21012
],
[
-0.34862,
-0.50401,
0.12897
],
[
0.48173,
-0.4225,
-0.13068
],
[
0.01088,
-0.20208,
0.49163
],
[
0.05832,
-0.18163,
-0.36586
],
[
0.31423,
0.22359,
0.11893
],
[
0.43501,
0.45269,
0.22328
],
[
1.96726,
-0.94215,
0.52016
],
[
0.06478,
0.23602,
0.32225
],
[
0.18074,
-0.2106,
0.27058
],
[
-0.62138,
0.34721,
-0.05257
],
[
0.65781,
0.0202,
0.20168
],
[
0.47778,
0.3953,
0.38458
],
[
0.41818,
-0.20358,
-0.2432
],
[
0.5698,
-0.03001,
0.31188
],
[
0.83104,
-0.34788,
0.07056
],
[
-0.337,
-0.02661,
-0.47242
],
[
-0.00218,
-0.32304,
0.79621
],
[
-1.22554,
0.42443,
0.5851
],
[
-0.08458,
-0.20792,
-0.83692
]
]
| null | [
[
-0.14678152765472202,
-0.01698787806544275,
0.029405770996562147
],
[
-0.01698787806544275,
-0.3017621790529967,
-0.06598598416005722
],
[
0.029405770996562147,
-0.06598598416005722,
-0.29734872315108984
]
]
| true | null | null | -268,115.845711 | null | 0.830987 | 2.864795 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:58:36 | 4411729108572802366545751304798342016836059607773561707278607878841958463732056852886409860965582895378221708380396197254355701136678929244447996204788031 | PO_4411729108572802366545751 | {"config-type": "iter_5", "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": "domain_iter", "hash": "8571923977142079611864080796895506168327726779844565021934819772811933215641965485946796966468026636285752496097159221690364453375930557752416009677426732", "id": "MD_8571923977142079611864080"} | MD_8571923977142079611864080 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 11885124226064685656720238180880143211116263946665545126149977633644791274404492282932688709508446188085990450242650261667288869601163197733582676548285925 | CO_1188512422606468565672023 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb2 | Sb | A | [
51,
51
]
| [
"Sb"
]
| [
1
]
| 1 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
8.8,
10,
10
],
[
11.2,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3684830354294751403122131802229172917449911045581588473346298064708753268735541096249922880508267380025528393977094715489389018262885664097466532249162733 | 1 | CASTEP | PBEsol | null | [
[
-1.65221,
0,
0.00002
],
[
1.65221,
0,
-0.00002
]
]
| null | []
| null | null | null | -4,762.413038 | null | 1.65221 | 1.65221 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:51:35 | 3196905736533443983300119786625665548672539458948091641853457331717313863445494889597898370263464863273863021328444763375299194966646471123859344055861000 | PO_3196905736533443983300119 | {"config-type": "dimer", "masses": [121.76, 121.76], "sub-config": "dimer", "hash": "12749784377554201583291612343634491581939460251612151514457680212018420488370028909551115401499445089420899938851942171239271722616911573405893787570700809", "id": "MD_1274978437755420158329161"} | MD_1274978437755420158329161 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 11909802258226693658275811211671603957669151141871330783227714685886740266474457863822576220302545706023343482247405337716835199958115257259360957894096161 | CO_1190980225822669365827581 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge8 | Ge | A | [
32,
32,
32,
32,
32,
32,
32,
32
]
| [
"Ge"
]
| [
1
]
| 1 | 8 | [
[
5.927017,
0,
0
],
[
0,
5.927017,
0
],
[
0,
0,
5.927017
]
]
| [
[
0,
0,
0
],
[
0,
2.9635085,
2.9635085
],
[
2.9635085,
2.9635085,
0
],
[
2.9635085,
0,
2.9635085
],
[
4.44526275,
1.48175425,
4.44526275
],
[
1.48175425,
1.48175425,
1.48175425
],
[
1.48175425,
4.44526275,
4.44526275
],
[
4.44526275,
4.44526275,
1.48175425
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1939353153780013026809936825679291308501454917157638852889176768911422528933722521885833195119785445758614638255579715463878348900554987945715784039030088 | 1 | CASTEP | PBEsol | null | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00039,
-0.00039,
0.00039
],
[
-0.00039,
-0.00039,
-0.00039
],
[
-0.00039,
0.00039,
0.00039
],
[
0.00039,
0.00039,
-0.00039
]
]
| null | [
[
-0.05206874405555669,
2.4333747265743683e-8,
2.4333747265743683e-8
],
[
2.4333747265743683e-8,
-0.05206874405555669,
2.4333747265743683e-8
],
[
2.4333747265743683e-8,
2.4333747265743683e-8,
-0.05206874405555669
]
]
| true | null | null | -20,298.931356 | null | 0.000338 | 0.000675 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:24:54 | 11075509656366136235881947265385502101046549356800900591800214052994379493142603260175109370169945721668113996261878296397932573592428272961650246760309701 | PO_1107550965636613623588194 | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "conv_ele_cryst", "hash": "6349183166439829241359451791502533074712440869256473258456018648667318164169179950672651230309823549421286466339458593859063558119778084253780002125786382", "id": "MD_6349183166439829241359451"} | MD_6349183166439829241359451 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 11910497873546555242748550278204447781541260829435928374905025969887310995495937809220567341622960620447881764010115329746223378408038093694919754193615323 | CO_1191049787354655524274855 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge95Te95 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 190 | [
[
17.138793,
0,
0
],
[
0,
17.138793,
0
],
[
0,
0,
17.138793
]
]
| [
[
4.1962278,
5.53968637,
2.34151904
],
[
2.69142464,
5.4920748,
13.13309716
],
[
12.64930331,
16.23729249,
14.6621003
],
[
5.25897008,
2.98173865,
15.17319625
],
[
6.73100387,
6.85585998,
3.21028446
],
[
6.62925085,
10.17120523,
3.08148643
],
[
2.42851555,
12.66940712,
0.585564
],
[
10.59100283,
11.80160147,
12.03590591
],
[
5.65441345,
2.17062813,
0.94321633
],
[
7.14195785,
3.02043805,
5.86902541
],
[
15.0412961,
13.51930272,
8.2127725
],
[
13.6714952,
2.28696626,
8.23995462
],
[
5.04497511,
14.14039544,
7.6231466
],
[
16.50899377,
5.85822797,
7.735937
],
[
12.90270037,
9.69810599,
12.14079532
],
[
2.47592145,
8.56804254,
6.3525279
],
[
8.03127268,
2.0296787,
13.32069839
],
[
12.4921063,
12.97430624,
6.62414349
],
[
2.17796354,
11.7185983,
4.84021795
],
[
13.58319614,
6.21805693,
16.05380457
],
[
7.80077305,
7.98813434,
6.67759939
],
[
4.32103249,
16.55379458,
6.76785227
],
[
4.96233185,
15.88419907,
15.99640675
],
[
8.80174712,
10.15250681,
0.67681094
],
[
12.71410509,
16.81780055,
4.96620521
],
[
17.08629688,
3.83927816,
10.17629545
],
[
13.59330803,
6.41201665,
2.14978736
],
[
10.51999681,
6.80944812,
15.99719514
],
[
16.51499235,
14.73300349,
12.4135078
],
[
5.19065485,
13.83359391,
12.42050043
],
[
15.08890766,
10.49120364,
15.53199688
],
[
8.40246466,
0.51496931,
6.02575968
],
[
12.55889618,
7.46084223,
5.17613829
],
[
3.9113982,
11.02420296,
6.79536004
],
[
10.72610793,
4.42343678,
0.30315097
],
[
4.55929599,
6.33369237,
10.92769442
],
[
0.17046244,
4.87338151,
16.89780443
],
[
7.20955325,
15.4489937,
13.60480816
],
[
14.83480792,
2.58636384,
2.94367339
],
[
1.84893299,
0.46043367,
7.63881146
],
[
2.60660475,
4.20925328,
15.74969383
],
[
14.87259896,
4.48945541,
11.59979218
],
[
15.62480344,
12.61350037,
4.52942308
],
[
10.32720253,
9.22533239,
13.28830607
],
[
13.82480171,
0.56631714,
12.79580572
],
[
0.57519503,
2.19421111,
2.48469652
],
[
3.56927361,
8.62353795,
2.93858317
],
[
5.64469575,
1.4376191,
7.27790275
],
[
13.13330283,
11.97220102,
14.1071976
],
[
16.33049324,
16.43980447,
16.19110344
],
[
14.11429306,
4.49816192,
5.31234028
],
[
6.98388676,
6.07386827,
14.66619647
],
[
11.29909206,
14.39269561,
0.2874347
],
[
16.38319503,
13.40959731,
0.13678471
],
[
8.80697445,
1.49806762,
10.2364012
],
[
1.33903676,
15.10940566,
8.39626041
],
[
6.23706385,
16.97789401,
10.82640415
],
[
13.92850854,
15.03699426,
1.38887637
],
[
10.87720353,
9.85648558,
8.38374909
],
[
8.31702777,
13.86219855,
6.56573449
],
[
12.29199376,
3.1880383,
11.85850226
],
[
1.26950468,
7.06534744,
10.93569823
],
[
10.52429865,
14.88819526,
4.1095912
],
[
15.98809444,
6.10828296,
14.98379545
],
[
9.7930549,
6.2085449,
13.42910126
],
[
2.40212181,
8.42719593,
8.92607192
],
[
9.52937457,
13.27320679,
14.80560341
],
[
0.14684518,
12.92770587,
14.15789415
],
[
14.45300703,
4.12849529,
0.69163599
],
[
10.09690856,
16.50880525,
15.76189665
],
[
8.48173157,
5.24213978,
5.1623587
],
[
2.31582799,
12.58069672,
12.83179718
],
[
11.83949534,
4.73099242,
14.44330647
],
[
8.01841858,
2.78416265,
1.64990019
],
[
3.06220528,
11.3956006,
9.47768397
],
[
7.24621313,
12.96470852,
2.2485925
],
[
8.32393471,
5.00519597,
8.99520981
],
[
12.63819737,
15.32429185,
8.51103891
],
[
13.56249248,
11.9823986,
9.73836502
],
[
16.87639808,
9.70931476,
9.71976942
],
[
5.74720287,
6.31821604,
5.34101348
],
[
12.52960598,
8.71980655,
15.61270345
],
[
8.67738803,
11.34920589,
5.01654185
],
[
6.70135376,
4.42163721,
12.75570094
],
[
6.90074647,
13.74289542,
15.83939827
],
[
9.82395615,
1.19599639,
0.37234028
],
[
2.60105178,
13.46740646,
6.74579465
],
[
1.91286069,
16.597807,
11.03849671
],
[
3.57498083,
0.66846434,
0.12716984
],
[
0.55464562,
10.87950013,
1.84139192
],
[
4.87396423,
0.36606748,
12.93039666
],
[
2.90279737,
1.02757347,
3.86056454
],
[
1.34088775,
8.13074623,
1.48600191
],
[
5.576192,
9.776396,
11.21579753
],
[
3.57167304,
7.06718129,
16.43370306
],
[
15.24329391,
16.97239246,
2.81994845
],
[
11.67940188,
16.50990213,
2.0858768
],
[
4.19849012,
3.12969785,
12.33600618
],
[
8.38517161,
15.13480535,
0.72814162
],
[
16.90729932,
14.33540063,
6.33369237
],
[
5.59113702,
2.22315853,
9.78169188
],
[
11.60800167,
14.31959866,
13.13069773
],
[
8.71175131,
5.59363929,
1.9138376
],
[
14.76270502,
14.07360557,
15.21419224
],
[
2.15511753,
5.42060603,
9.2831244
],
[
5.89629323,
4.97196385,
7.76939192
],
[
13.88840377,
12.22630076,
0.4155129
],
[
15.81370722,
6.6152656,
10.22879158
],
[
0.45075026,
10.79140673,
16.12630166
],
[
3.89417371,
11.40230187,
2.7794152
],
[
16.40760067,
3.05594962,
7.44010429
],
[
14.919405,
8.21640592,
0.29429021
],
[
10.63079911,
16.35020286,
6.6899736
],
[
0.46185619,
0.24008021,
5.03620005
],
[
5.50093556,
9.07087758,
5.54638764
],
[
8.11820064,
12.91560588,
12.50379496
],
[
15.4136021,
11.98359831,
12.03350648
],
[
14.74950815,
16.99870051,
6.69389838
],
[
9.10942273,
16.65189703,
12.31929585
],
[
0.33768564,
11.78329724,
7.74232977
],
[
16.32430614,
0.02843326,
13.65149423
],
[
8.32076403,
8.52307034,
15.75289878
],
[
2.87206751,
6.0140196,
5.20738231
],
[
5.58683519,
12.44519743,
10.20700817
],
[
15.5961988,
8.72213742,
13.48670474
],
[
2.41884927,
1.57613482,
14.99620393
],
[
12.16280153,
2.38030413,
5.85694256
],
[
9.93916311,
12.3927013,
2.65901518
],
[
0.34983704,
5.96856752,
2.24425639
],
[
9.39682315,
2.36261689,
3.9374663
],
[
1.96090072,
1.81487821,
10.07450816
],
[
6.34325582,
11.51990827,
0.02517689
],
[
3.34357285,
10.16709192,
16.4282015
],
[
3.43245463,
2.34475827,
6.50465183
],
[
14.93440144,
10.56279238,
2.71209402
],
[
4.46595812,
14.60840446,
1.60038621
],
[
16.94750693,
8.45451517,
7.34986855
],
[
8.36004614,
3.91335202,
15.6637942
],
[
13.97670283,
0.61449428,
16.81740635
],
[
9.82020275,
3.14740222,
7.65802404
],
[
2.88754384,
15.44779399,
13.09280386
],
[
12.43419432,
2.44675123,
1.57582632
],
[
1.59700987,
16.7762047,
1.56994772
],
[
7.8341937,
16.00040009,
8.51398678
],
[
0.58739785,
13.61599979,
2.67558839
],
[
11.05580689,
12.90720787,
9.41178531
],
[
11.47639287,
8.15669436,
1.38880781
],
[
2.87535816,
9.75696061,
11.87579531
],
[
13.53719562,
9.30396517,
9.4517187
],
[
5.78283442,
8.44822523,
1.30669586
],
[
8.94509598,
9.55705372,
10.55259479
],
[
4.02364016,
15.7066069,
9.67642542
],
[
5.46931448,
5.20993599,
16.93960595
],
[
5.08026388,
8.37190619,
9.07836724
],
[
14.84860465,
7.59162836,
3.97974771
],
[
9.53739553,
4.20027256,
11.4339915
],
[
7.75974278,
15.54370267,
4.37335723
],
[
2.78015217,
15.20459452,
4.71729852
],
[
11.94150544,
5.2575647,
3.9985661
],
[
12.32539726,
4.69073339,
9.53722414
],
[
1.11887182,
13.42730168,
10.49180349
],
[
6.87867171,
0.60998678,
15.4743934
],
[
2.68127847,
3.54209149,
1.16007348
],
[
14.55630253,
11.09659722,
6.68973366
],
[
11.70800652,
7.16999691,
11.63729186
],
[
13.84629375,
15.22049932,
11.44319503
],
[
13.62239256,
6.1040154,
7.40875744
],
[
4.90546533,
11.89039756,
14.09859393
],
[
4.77548473,
7.60280285,
13.98510084
],
[
5.77995511,
13.38039281,
5.1502073
],
[
14.28499544,
3.17785786,
14.61990459
],
[
7.70279057,
10.47480181,
7.65656725
],
[
7.70030545,
7.11804923,
11.32930775
],
[
1.23039395,
7.47330213,
14.53220539
],
[
16.93859476,
4.20587694,
13.18490773
],
[
10.97340358,
10.87010807,
15.7992078
],
[
0.85099249,
9.47595296,
4.22471247
],
[
11.25579947,
10.74629743,
5.45383815
],
[
8.93054515,
8.31776474,
4.22142183
],
[
16.08660822,
15.88299936,
9.57936843
],
[
13.42349687,
14.28820039,
4.30260829
],
[
10.22630645,
7.15268673,
7.90650226
],
[
16.44510035,
2.27930522,
0.04425236
],
[
15.3726918,
1.72532801,
10.71810412
],
[
5.69345562,
3.71757559,
3.42080025
],
[
16.85530022,
4.04269849,
4.7136651
],
[
11.62980221,
0.94139962,
9.83502781
],
[
5.43428279,
0.22134751,
2.77473631
],
[
1.39086447,
14.91539452,
16.12390223
],
[
10.63419259,
2.13845862,
14.50020726
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2120779221664350399459420983860857854655078073692978551425611535894545584604570751989397863724632477310107173919701423586663086432976456278114952621547052 | 1 | CASTEP | PBEsol | null | [
[
-0.73834,
0.7853,
0.14727
],
[
-0.52035,
0.68323,
0.02659
],
[
0.0246,
0.5546,
1.08972
],
[
-0.3557,
0.03723,
-0.31972
],
[
0.50362,
-0.01877,
-0.76168
],
[
0.56826,
0.83971,
0.76809
],
[
0.75402,
0.23895,
0.17614
],
[
-0.06021,
-0.10739,
-0.41154
],
[
-0.49597,
0.02256,
-0.23377
],
[
0.49223,
0.48263,
0.32342
],
[
-0.30586,
0.14454,
0.05995
],
[
-0.19231,
-0.29784,
0.28
],
[
0.31386,
-0.28392,
0.02857
],
[
-0.19304,
-0.38298,
-0.21089
],
[
0.40635,
-0.31803,
0.4759
],
[
0.12938,
-0.18028,
-0.31484
],
[
0.35549,
0.03321,
-0.25089
],
[
-0.13713,
-0.15931,
-0.20847
],
[
0.15726,
0.21772,
0.04162
],
[
0.20476,
-0.64307,
-0.08541
],
[
0.85092,
-0.46544,
0.50455
],
[
-0.35701,
-0.73528,
0.35965
],
[
-0.5639,
-0.74674,
0.36303
],
[
0.24611,
0.28939,
0.48151
],
[
0.49383,
0.99871,
-0.14811
],
[
0.56252,
-0.35743,
-0.20108
],
[
-0.69939,
-0.51931,
-1.18377
],
[
0.2157,
0.39685,
0.67683
],
[
-0.49747,
0.14811,
-0.40802
],
[
0.21156,
0.8462,
0.00896
],
[
-1.28907,
-0.59519,
-0.2063
],
[
-0.41088,
0.31715,
0.06619
],
[
-0.83147,
1.06279,
0.95944
],
[
-0.02495,
0.09191,
-0.09743
],
[
-0.24226,
0.23341,
-0.6656
],
[
0.18292,
-0.28521,
0.13555
],
[
0.24701,
-0.00659,
-0.45642
],
[
-0.59306,
-0.4116,
0.18041
],
[
0.31541,
-0.00379,
0.51736
],
[
-0.09833,
-0.11553,
-0.44595
],
[
-0.48965,
0.48464,
-0.62467
],
[
-1.48187,
-0.43616,
0.20058
],
[
-0.15458,
-0.33172,
-0.33312
],
[
-0.14889,
-0.21153,
-0.03257
],
[
-0.35111,
0.23287,
0.05131
],
[
0.20752,
-0.42604,
0.26088
],
[
-0.33256,
-0.07242,
0.28533
],
[
1.36152,
-0.45053,
0.11066
],
[
0.44986,
-0.06724,
-0.47885
],
[
-0.39921,
0.11169,
0.2724
],
[
-0.03557,
-0.70616,
-0.03604
],
[
-0.0289,
0.77396,
0.22342
],
[
-0.76353,
0.03167,
-0.03845
],
[
0.15472,
-0.16832,
0.51809
],
[
0.28724,
-0.01173,
-0.59031
],
[
0.51183,
0.48962,
0.13799
],
[
0.17098,
-0.52133,
-0.3866
],
[
0.18743,
0.03055,
-0.24405
],
[
-0.50014,
-0.02725,
-0.31637
],
[
-0.16228,
0.04309,
-0.34171
],
[
-0.09776,
-0.47312,
0.14876
],
[
-0.17281,
0.8596,
1.70688
],
[
-0.51204,
-0.51363,
-0.21668
],
[
0.10217,
0.34959,
-0.10812
],
[
-0.0578,
0.33584,
-0.49321
],
[
-0.35325,
0.13669,
0.24961
],
[
-0.33243,
0.17786,
0.37377
],
[
0.09476,
-0.16313,
0.49256
],
[
-0.15727,
0.84894,
-0.09099
],
[
0.12088,
-0.39211,
-0.38164
],
[
0.58796,
-0.36295,
-0.23465
],
[
0.66739,
-0.63153,
0.05692
],
[
0.48977,
-0.58561,
0.1114
],
[
0.70188,
0.49088,
0.11871
],
[
-0.2263,
-0.02817,
0.26889
],
[
-0.0042,
0.40572,
0.0627
],
[
0.38862,
0.84273,
0.00893
],
[
0.27688,
0.20525,
0.09014
],
[
0.42372,
0.24609,
0.37854
],
[
0.14024,
0.02823,
0.25219
],
[
-0.97021,
-0.64273,
1.10006
],
[
0.323,
-0.57639,
0.22871
],
[
-0.20406,
0.04014,
0.33726
],
[
-0.09971,
-0.32523,
-0.46554
],
[
0.39876,
0.91745,
-0.14026
],
[
0.16686,
0.25797,
0.05669
],
[
0.4123,
0.13993,
0.57205
],
[
-1.20542,
-0.67474,
-0.6856
],
[
0.07169,
-0.16378,
-0.27797
],
[
-0.44089,
-0.13964,
0.15941
],
[
-0.10766,
0.03047,
0.69413
],
[
-0.04509,
0.14548,
-0.27784
],
[
0.82669,
1.41595,
-0.42242
],
[
0.394,
0.48826,
1.04646
],
[
-0.78085,
0.81739,
-0.25635
],
[
0.44843,
0.57546,
0.40838
],
[
-1.02378,
-0.06147,
-0.0338
],
[
0.11267,
0.12018,
0.33549
],
[
0.01378,
-0.01825,
-0.31457
],
[
-0.51524,
0.86067,
-0.85459
],
[
0.51164,
0.42541,
0.05236
],
[
-0.65157,
-0.8484,
0.0138
],
[
0.3063,
-0.6427,
0.0033
],
[
-0.60412,
0.82825,
-0.83977
],
[
0.97701,
-0.81423,
-1.54363
],
[
-0.33323,
0.01203,
0.23549
],
[
-0.34293,
-0.64647,
1.13461
],
[
-0.42996,
0.53696,
0.25091
],
[
0.29894,
0.53224,
-0.22221
],
[
0.11235,
-0.24321,
0.16937
],
[
0.01809,
-0.4329,
0.20703
],
[
0.56881,
0.43275,
-0.61329
],
[
0.54204,
-0.65381,
0.32628
],
[
-0.09931,
-0.05327,
0.49636
],
[
-0.87368,
0.54775,
-0.8341
],
[
0.25704,
-0.38525,
0.01134
],
[
-0.38593,
-0.62407,
0.15325
],
[
-0.25731,
0.07771,
0.95339
],
[
0.56328,
0.35743,
-0.36113
],
[
-0.03197,
-1.01103,
0.47051
],
[
0.6355,
0.7852,
-0.17382
],
[
-0.17274,
-0.70838,
-0.63681
],
[
0.26105,
0.08999,
-0.17846
],
[
0.06425,
-0.54951,
-0.82386
],
[
-0.41262,
-0.24127,
-0.54712
],
[
0.06207,
-0.08172,
-0.02447
],
[
0.64319,
0.27692,
-0.10852
],
[
0.15605,
0.1024,
-0.33094
],
[
-0.73789,
-1.00542,
0.17423
],
[
-0.04373,
-0.11465,
-0.04392
],
[
0.53632,
1.17414,
-0.2934
],
[
0.42868,
-0.23871,
0.1186
],
[
0.37218,
-0.3059,
-0.03226
],
[
-1.13119,
1.20454,
-0.80757
],
[
-0.04459,
0.32094,
-0.62668
],
[
0.11181,
0.21182,
-0.53732
],
[
-0.42828,
0.56566,
-0.74015
],
[
0.39889,
-0.06137,
0.64517
],
[
-1.02647,
-1.09531,
-0.52024
],
[
-0.96536,
-0.10961,
-0.27524
],
[
0.74848,
-0.16463,
1.55391
],
[
-0.77342,
0.539,
-0.18192
],
[
-0.10055,
0.32729,
0.32341
],
[
-0.17484,
-0.14545,
0.11217
],
[
-0.13303,
-0.26298,
0.40676
],
[
-0.0911,
-0.228,
-0.05041
],
[
-0.2179,
0.0657,
-0.56765
],
[
-0.24108,
0.77081,
0.01615
],
[
0.00923,
-0.07877,
0.11655
],
[
-0.14115,
-0.19112,
-1.112
],
[
0.12003,
0.55949,
0.19062
],
[
0.35058,
0.44117,
0.0857
],
[
0.88616,
0.09428,
0.16394
],
[
0.55816,
-0.42452,
-0.52304
],
[
1.30302,
0.41066,
0.90607
],
[
0.01195,
-0.78139,
0.24695
],
[
0.4824,
0.00893,
-0.18362
],
[
0.20743,
0.63366,
-0.52625
],
[
-1.27374,
-0.68965,
-0.69623
],
[
-0.06841,
-0.50251,
0.11526
],
[
0.54587,
-0.94065,
0.04846
],
[
0.4444,
-0.05711,
0.34213
],
[
0.33349,
-0.71543,
0.75569
],
[
-0.40585,
0.2063,
-0.34902
],
[
0.15065,
-0.04541,
0.35141
],
[
0.04939,
-0.06191,
-0.36401
],
[
0.60064,
0.77744,
-0.23811
],
[
-0.43208,
-0.13174,
0.32209
],
[
-0.33107,
-0.16947,
-0.1652
],
[
-0.00843,
-0.74385,
0.13952
],
[
-0.79365,
-0.01227,
0.15978
],
[
0.53672,
0.43808,
0.1104
],
[
-0.49864,
-0.33922,
0.22083
],
[
0.14469,
0.32382,
0.37027
],
[
1.24936,
-0.08099,
0.49853
],
[
-0.81968,
1.14903,
0.11769
],
[
-0.32679,
-0.55228,
-0.17039
],
[
0.35911,
-0.10683,
0.64852
],
[
0.1873,
0.40698,
-0.22016
],
[
-0.21362,
0.40368,
0.11727
],
[
0.25282,
-1.15936,
-0.37064
],
[
-0.32733,
-0.33512,
-0.33163
],
[
0.56457,
0.34757,
-0.49945
],
[
-0.51126,
0.09464,
-0.34105
],
[
0.13229,
-0.67488,
0.53212
],
[
0.52636,
-0.00434,
0.17014
],
[
0.09649,
-0.22999,
0.27532
],
[
0.17599,
-0.18476,
0.18306
],
[
0.78846,
-0.72177,
-0.68635
],
[
0.24738,
-0.41946,
-0.02778
]
]
| null | [
[
0.25522372603080695,
0.03219491356824247,
0.03702964193863911
],
[
0.03219491356824247,
0.24715107110697657,
-0.031141361693921083
],
[
0.03702964193863911,
-0.031141361693921083,
0.28154565664513503
]
]
| true | null | null | -295,053.696003 | null | 0.758739 | 2.000078 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:05:50 | 6064282391543895898517935824156125188343865824754248667754400246245286870343781086945089682178200955465612105333485607759386674655135200549530106638600505 | PO_6064282391543895898517935 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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": "standard_iter", "hash": "10385537502137788125527930465186796111267832106838169659199196577695832353804163394380993224735822482964597184858695311109191031495895206559661449173941327", "id": "MD_1038553750213778812552793"} | MD_1038553750213778812552793 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 11935577473271236457672696209930563006751005952374684706500404425797259745182188040935318746314139944718026287829619069682700584752999613535525069911017781 | CO_1193557747327123645767269 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge95Te95 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 190 | [
[
17.780127,
0,
0
],
[
0,
17.780127,
0
],
[
0,
0,
17.780127
]
]
| [
[
0.106823,
15.4534018,
2.86668988
],
[
14.38810549,
0.17780127,
15.58369457
],
[
9.73799776,
9.00634553,
14.38339376
],
[
9.092348,
1.19030838,
16.56839356
],
[
14.66499541,
10.80580106,
2.20304664
],
[
9.64865262,
10.58440292,
16.90939862
],
[
7.2190516,
8.71528485,
5.12935328
],
[
10.6398947,
16.21819618,
15.60830227
],
[
17.35569759,
15.50249273,
16.0472936
],
[
10.83419593,
8.23347897,
17.59820074
],
[
7.65167765,
3.82978602,
6.06220542
],
[
8.48305861,
6.98376718,
1.09859849
],
[
0.38867358,
1.91975587,
8.83183358
],
[
11.20830758,
12.82100066,
2.7024904
],
[
7.15155824,
7.73460417,
8.21301404
],
[
5.17744852,
0.90657312,
3.56297743
],
[
12.47259907,
6.63886828,
8.5655584
],
[
3.41643362,
17.23690856,
16.07840882
],
[
12.0535926,
9.99024442,
9.2513379
],
[
4.43164331,
12.92030267,
15.80969777
],
[
17.25449311,
11.10509394,
6.24493179
],
[
2.94988309,
9.65274205,
17.505104
],
[
6.59585815,
16.57609236,
11.950699
],
[
16.19879806,
8.70399447,
1.33555424
],
[
3.37317457,
15.83350536,
5.88362183
],
[
10.86810263,
10.50540582,
11.70159942
],
[
3.67056498,
3.66983599,
13.06060565
],
[
15.48350356,
16.95000843,
17.53529465
],
[
10.8327024,
13.58179451,
5.19361066
],
[
1.3098264,
10.51769189,
14.03399648
],
[
1.42363699,
14.08109604,
6.43066299
],
[
16.33949221,
10.36250694,
11.49380308
],
[
16.26010394,
6.6078953,
11.45059737
],
[
15.4695995,
6.7480027,
8.54870284
],
[
5.24076355,
11.47540065,
9.38422657
],
[
11.34720593,
11.26529289,
6.64107302
],
[
2.96775212,
8.42381523,
1.81396412
],
[
14.08779915,
11.32830566,
7.734213
],
[
13.75660872,
13.10640726,
15.71960586
],
[
12.96379286,
3.89352777,
1.80873676
],
[
17.28119886,
0.72859404,
1.85868114
],
[
8.19199793,
13.48590629,
9.84955027
],
[
15.14409871,
4.46489215,
5.07775535
],
[
2.28741334,
8.27316421,
5.6303617
],
[
10.31629639,
4.43713737,
16.86050327
],
[
2.78966637,
13.97669113,
8.93773202
],
[
12.98450671,
11.45369111,
12.8937036
],
[
9.38561342,
9.51814649,
9.25265363
],
[
8.71695618,
13.18869368,
16.81519951
],
[
8.17866284,
6.58138513,
12.96740222
],
[
5.09967825,
9.11306185,
7.84338298
],
[
5.27125647,
16.04439544,
7.72749212
],
[
0.21181465,
16.27279895,
11.17660561
],
[
8.51675195,
17.43300558,
8.80626576
],
[
16.5348069,
3.43053326,
10.13419233
],
[
5.1828359,
15.06810645,
1.83985198
],
[
15.3693018,
1.32415718,
10.52800436
],
[
7.43760493,
15.73169635,
16.22559272
],
[
0.27578755,
6.95677695,
15.09260746
],
[
2.91482068,
11.99959435,
12.46079307
],
[
2.12888573,
5.17273679,
14.6165979
],
[
6.32417781,
2.30656254,
15.91689415
],
[
14.23750782,
7.77702755,
14.60829458
],
[
2.31020746,
3.81301936,
7.65871858
],
[
14.78680706,
15.26269216,
13.18030146
],
[
0.12230949,
14.01219805,
12.81200391
],
[
5.67618108,
8.50480371,
12.59149478
],
[
5.06511368,
12.17880025,
6.52292407
],
[
15.79860297,
0.42661637,
4.33372815
],
[
9.28554686,
15.47580476,
5.08449402
],
[
10.98790512,
7.76779966,
10.77180546
],
[
13.28660884,
3.07334829,
4.80797748
],
[
10.8437972,
1.01821453,
12.00530177
],
[
2.15594708,
2.99056402,
4.41542784
],
[
2.64516727,
5.91086098,
11.2421076
],
[
11.15960781,
1.29620682,
8.24759639
],
[
3.48990111,
3.41549128,
15.98120487
],
[
5.61807563,
6.87043665,
4.47331993
],
[
7.68467757,
12.93479347,
4.89003277
],
[
16.18279595,
13.83560583,
5.0682252
],
[
9.38614682,
14.31979424,
2.65005681
],
[
16.58019957,
6.24530517,
1.53255805
],
[
11.01690451,
11.68289473,
14.94590364
],
[
11.69999921,
1.50526555,
15.97499961
],
[
17.37379776,
5.74207423,
4.61100924
],
[
4.72229505,
5.08552526,
0.19318108
],
[
13.18899595,
9.15020454,
0.86022032
],
[
12.01860131,
3.12293707,
6.8403349
],
[
13.25250656,
0.87768041,
2.79034201
],
[
0.78997104,
4.29535864,
16.75549384
],
[
12.13609239,
4.2979012,
9.28896065
],
[
3.76423069,
16.98729336,
9.45740957
],
[
2.63151214,
1.85133794,
10.36250694
],
[
8.98872542,
0.16976465,
5.94336305
],
[
6.31663904,
11.29580358,
16.55349382
],
[
4.67848482,
3.70235585,
2.31564818
],
[
14.84229884,
6.65453257,
17.48200761
],
[
9.48160833,
13.88370107,
14.27770868
],
[
5.98336834,
10.21690548,
1.73338458
],
[
4.43324353,
13.92459536,
4.6337678
],
[
6.86151103,
16.38490265,
3.27173895
],
[
16.98579983,
17.0548934,
8.8954331
],
[
2.52735615,
11.64210712,
7.51754438
],
[
14.23020018,
6.33946872,
3.34691333
],
[
3.0300359,
16.89800156,
3.38147789
],
[
7.15346072,
3.84911301,
13.42650288
],
[
0.5958654,
5.9111988,
9.07570581
],
[
0.26403489,
3.25443889,
2.38895564
],
[
17.13959792,
16.25030709,
5.58089738
],
[
6.60537052,
6.46270278,
10.84600193
],
[
9.08523595,
15.79769618,
11.26449278
],
[
15.99509115,
13.67289988,
0.17856582
],
[
14.02060805,
10.48410523,
15.87080806
],
[
7.47135161,
8.62158358,
15.86350043
],
[
12.88100859,
3.65193141,
16.63149524
],
[
7.23804078,
4.87689325,
17.18890222
],
[
0.40810726,
8.13693288,
12.21519617
],
[
14.79560822,
10.67070766,
5.11681829
],
[
5.01292901,
15.35500658,
14.53180448
],
[
16.87190033,
13.27409163,
7.77347152
],
[
8.83256257,
10.80880591,
6.49817414
],
[
10.95440737,
16.21480018,
7.75713159
],
[
5.00487461,
13.92470204,
10.80649449
],
[
13.04700385,
2.91021563,
11.3900916
],
[
8.46883451,
17.64220655,
14.48310471
],
[
4.32037528,
6.60874875,
15.09209184
],
[
2.97534423,
7.79690573,
8.61365365
],
[
1.61957399,
15.93520768,
0.09946203
],
[
12.59199262,
17.14310061,
13.77010384
],
[
5.82802337,
1.1118269,
6.09991707
],
[
11.84670304,
10.49260413,
3.92729223
],
[
3.43055104,
9.97874068,
10.73199576
],
[
6.10327751,
12.36309127,
13.57539367
],
[
10.36510284,
3.12882229,
14.24780251
],
[
2.49611647,
6.0785987,
4.11522817
],
[
2.37716742,
0.89825202,
7.4727029
],
[
16.4440038,
9.65098182,
8.76005521
],
[
0.27105804,
9.66485031,
16.59109879
],
[
3.90531599,
3.81844229,
9.59602344
],
[
6.03962466,
5.54498153,
7.33037298
],
[
1.04452912,
9.12243198,
3.32884872
],
[
5.64668385,
7.22671484,
1.2887036
],
[
0.80426626,
13.05699628,
3.9449479
],
[
11.52129115,
7.10321408,
15.3047955
],
[
13.04140311,
12.602394,
0.67256886
],
[
2.67925178,
17.30749566,
11.90879124
],
[
15.07669425,
15.22259797,
10.50839288
],
[
14.38289591,
8.53780362,
12.00800435
],
[
7.62735444,
14.55230496,
7.21924719
],
[
8.96833162,
2.2792167,
9.1526582
],
[
10.67259235,
12.81580886,
9.07440786
],
[
7.32967955,
4.84017729,
3.14834487
],
[
12.35960636,
14.99680814,
3.42283447
],
[
9.78266144,
5.39962899,
11.14220107
],
[
14.7703071,
4.06057206,
7.9212066
],
[
17.62280844,
3.03471208,
6.00797603
],
[
1.5791242,
6.52690682,
0.4958344
],
[
13.05820533,
17.17519374,
0.4281099
],
[
11.14929534,
6.23070768,
1.66960727
],
[
12.30009628,
17.48680824,
10.08609708
],
[
13.42479599,
13.96129354,
6.50725978
],
[
12.14210207,
14.07709551,
12.88929413
],
[
16.56570877,
11.93569257,
13.93199189
],
[
15.10379116,
1.9853112,
1.03218971
],
[
4.58826845,
9.68915575,
5.29584639
],
[
11.42159798,
8.04892125,
6.56748107
],
[
5.98310164,
0.69486514,
10.08920861
],
[
10.35989326,
5.08579197,
6.19098688
],
[
14.52049632,
0.67779622,
6.41026919
],
[
4.48126765,
1.35881065,
14.09309762
],
[
3.2252617,
12.11319158,
0.72365117
],
[
5.73814483,
17.30600213,
17.6954936
],
[
4.2481524,
10.03039195,
15.2402003
],
[
8.98719633,
9.35133333,
3.01972343
],
[
0.05006884,
1.80544744,
15.75150341
],
[
15.3268962,
15.91509836,
2.52616488
],
[
8.17233311,
10.1589067,
11.46800411
],
[
15.85409474,
5.3250947,
13.67240204
],
[
6.56239595,
12.79500611,
2.29251623
],
[
14.18199826,
12.34070609,
10.78199347
],
[
0.85938466,
3.58194883,
12.1384927
],
[
16.30009145,
0.04537488,
12.85739658
],
[
9.49369881,
15.95320117,
0.5377955
],
[
10.29769837,
3.27991781,
1.49600211
],
[
1.12866468,
12.53689201,
10.67769525
],
[
10.64019696,
0.70028808,
3.7020358
],
[
2.73259216,
1.72095627,
17.59060863
],
[
17.53970412,
11.65019708,
1.43473179
],
[
1.57914198,
13.25149309,
15.22510497
],
[
17.36270296,
7.81463252,
6.58725257
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 351428344034394635862712990883315027365598517320071407267354598928531472971264854133092363545854874437449248799966011217256116266914623166539882874986629 | 1 | CASTEP | PBEsol | null | [
[
1.10709,
0.65593,
0.13623
],
[
-0.35375,
0.95999,
-0.42371
],
[
0.01994,
0.46386,
-0.2584
],
[
0.13848,
0.95426,
0.92443
],
[
0.33327,
0.00472,
0.23042
],
[
-0.19933,
-0.20763,
-0.10006
],
[
0.96307,
0.49583,
0.18724
],
[
-0.28965,
-0.08172,
0.13127
],
[
0.2877,
-0.45178,
0.60466
],
[
-0.14487,
0.68472,
0.28056
],
[
0.49152,
-0.10409,
-0.42493
],
[
-0.18571,
0.12184,
-0.02321
],
[
-0.38657,
-0.00053,
0.07792
],
[
0.59122,
-1.58969,
-0.63733
],
[
0.98901,
0.2731,
0.2807
],
[
0.06995,
-0.5769,
-0.3917
],
[
0.48723,
1.73997,
0.34375
],
[
0.4331,
-0.22349,
0.05104
],
[
-0.02319,
0.17276,
-0.23499
],
[
-0.62199,
0.51298,
-0.08439
],
[
0.31529,
-0.62058,
0.16125
],
[
-0.78726,
0.83399,
-0.28937
],
[
-0.52781,
-0.21758,
0.22647
],
[
0.0861,
0.43697,
-0.28861
],
[
-0.46861,
0.85586,
0.55101
],
[
0.08113,
-0.43542,
-0.0779
],
[
0.11571,
0.60806,
-0.54198
],
[
1.82343,
-0.20205,
0.46754
],
[
0.55124,
-0.39386,
1.32094
],
[
-0.32033,
0.33899,
0.38638
],
[
0.22432,
0.13258,
0.18703
],
[
-0.01615,
0.35357,
0.03833
],
[
-0.74555,
-0.25882,
-0.78496
],
[
-0.12268,
0.23775,
0.34719
],
[
0.27592,
-0.33621,
-0.30335
],
[
1.05823,
0.20901,
-0.01248
],
[
0.94575,
-0.96648,
-0.05254
],
[
-0.01107,
0.35332,
0.03122
],
[
-0.06725,
0.29723,
0.13573
],
[
0.04724,
0.15828,
-0.047
],
[
0.26243,
-0.24042,
0.59466
],
[
-0.32296,
0.06537,
-0.08758
],
[
1.03968,
0.96873,
0.19219
],
[
-0.78789,
-0.41104,
0.90956
],
[
-0.13605,
0.65497,
-0.40545
],
[
0.15553,
0.44628,
0.36047
],
[
-0.27494,
-0.32196,
0.97966
],
[
-0.02544,
-0.67325,
-0.89945
],
[
-0.09568,
-0.07666,
0.35572
],
[
0.00798,
-0.32333,
0.80348
],
[
0.16688,
0.41317,
0.61964
],
[
0.47414,
-0.10982,
-0.83795
],
[
-0.04251,
-0.13118,
0.92714
],
[
-0.38336,
-0.81288,
-0.06148
],
[
0.62087,
1.17149,
-0.02622
],
[
-1.34603,
0.41539,
-0.56885
],
[
-0.93103,
-1.10883,
0.28849
],
[
-0.70441,
-0.29352,
-0.13283
],
[
-0.62788,
0.0623,
-0.20339
],
[
0.97302,
0.11004,
0.65016
],
[
0.14118,
-0.13363,
-0.26541
],
[
0.53411,
0.71451,
0.01558
],
[
0.35232,
-0.16044,
0.43918
],
[
-1.01852,
0.44568,
-1.25963
],
[
0.29847,
0.2836,
-0.03264
],
[
0.01794,
0.21871,
0.02312
],
[
-0.13105,
-0.16692,
-0.19557
],
[
0.46532,
-0.02493,
0.38628
],
[
0.71571,
0.21855,
-1.56964
],
[
-0.36998,
0.79501,
0.35498
],
[
0.3327,
0.00911,
-0.39111
],
[
-0.48119,
-1.76612,
-1.02308
],
[
0.09626,
0.41345,
-0.04977
],
[
-0.10259,
0.32846,
0.01885
],
[
-0.61264,
-0.46327,
-0.40808
],
[
0.20368,
-0.73673,
-0.3944
],
[
1.26355,
1.31519,
-0.30671
],
[
-0.02165,
-1.35775,
-0.43595
],
[
-0.02491,
-0.12779,
0.2054
],
[
-1.52381,
-0.27846,
0.21599
],
[
-1.50569,
0.53183,
-0.00616
],
[
0.91307,
-0.73073,
1.1425
],
[
0.06895,
-0.45511,
0.45434
],
[
-0.03572,
-1.19392,
0.00749
],
[
0.14735,
0.08489,
0.11209
],
[
-0.88779,
-0.16882,
-1.75003
],
[
-0.01736,
-0.14366,
-0.96338
],
[
-0.39851,
0.46964,
0.44284
],
[
0.32417,
-0.0111,
0.53966
],
[
-0.19541,
-0.33658,
-0.00056
],
[
-0.26442,
-0.92373,
-0.27921
],
[
-0.21771,
0.07575,
0.2352
],
[
-1.98437,
-0.85148,
0.77585
],
[
0.19962,
-0.07907,
-0.1408
],
[
0.9302,
-0.35051,
0.15949
],
[
0.15691,
-1.05993,
1.08656
],
[
-0.72751,
0.66415,
-0.80279
],
[
-0.30241,
0.05069,
-0.00559
],
[
-0.26025,
-0.79637,
-0.63494
],
[
0.25993,
-0.79414,
-0.66533
],
[
0.62465,
0.62051,
0.4199
],
[
-0.09386,
0.84262,
-0.44682
],
[
0.03478,
0.0647,
-0.05442
],
[
-0.01484,
-0.1113,
0.04077
],
[
-0.22631,
0.56706,
0.15091
],
[
-0.0268,
0.06429,
0.25781
],
[
0.20127,
-0.75678,
-0.03493
],
[
0.35316,
0.36148,
0.08522
],
[
1.04105,
0.3487,
-0.11011
],
[
-1.16462,
0.49902,
-0.29142
],
[
-0.14615,
0.12169,
-0.66152
],
[
0.33925,
0.58182,
-1.03255
],
[
-0.02461,
-1.19552,
0.30328
],
[
0.44007,
0.34968,
0.2041
],
[
1.026,
0.93546,
0.36952
],
[
0.67632,
-0.27425,
-0.34681
],
[
1.20866,
0.41736,
0.58745
],
[
0.13673,
-0.10685,
-0.03235
],
[
0.10018,
-0.00427,
-0.02813
],
[
-0.36035,
0.43695,
-0.13664
],
[
-1.73776,
-0.37831,
0.11346
],
[
-0.04793,
0.25728,
-0.37679
],
[
-0.30333,
0.39022,
-0.20212
],
[
0.05257,
-0.09118,
0.49473
],
[
-0.14785,
-0.80198,
-0.87501
],
[
0.17394,
0.52139,
-0.43391
],
[
-0.25847,
-0.44129,
-0.36976
],
[
-0.45099,
-0.11569,
-0.0374
],
[
-0.06335,
0.2076,
-0.51414
],
[
0.29849,
-0.20314,
0.58128
],
[
-0.00757,
-0.57816,
-0.21157
],
[
0.72243,
-0.47028,
0.9383
],
[
0.18509,
-0.08207,
0.2643
],
[
-0.53874,
0.02369,
-0.11826
],
[
0.52396,
-0.84326,
0.12214
],
[
0.95597,
-0.49312,
-0.46136
],
[
-0.13462,
0.30461,
0.11446
],
[
0.1698,
-0.22758,
0.04372
],
[
2.41908,
1.64422,
0.87483
],
[
-0.31734,
-0.15941,
-0.81219
],
[
-1.32729,
0.92274,
0.28307
],
[
-0.13906,
1.34908,
0.86543
],
[
0.58913,
-0.5761,
0.11293
],
[
-0.03041,
-0.34249,
-0.22407
],
[
-0.19985,
-0.31441,
-0.27448
],
[
-0.03792,
-0.14633,
0.21601
],
[
-0.10433,
-0.60499,
-0.04778
],
[
-0.78106,
0.30203,
-0.44094
],
[
-0.34762,
0.11251,
0.63361
],
[
-0.06277,
0.35744,
0.53558
],
[
0.62709,
-0.23979,
0.29284
],
[
-0.35405,
-0.0706,
1.07153
],
[
0.18672,
0.84232,
0.14311
],
[
0.66848,
0.06812,
-0.28447
],
[
0.19801,
0.07021,
0.40777
],
[
0.09433,
-0.03364,
-0.09513
],
[
0.07308,
-0.17834,
-0.30231
],
[
-2.29536,
-0.59753,
-0.42724
],
[
0.2303,
-0.37762,
0.0627
],
[
0.82546,
0.01176,
-0.22967
],
[
0.00286,
-0.29774,
0.28477
],
[
0.37388,
-0.24639,
-0.34399
],
[
-0.21563,
-0.35984,
-0.18526
],
[
0.33191,
0.66822,
-0.7059
],
[
0.8996,
0.44741,
-0.83201
],
[
0.01576,
0.0076,
0.3588
],
[
-0.06245,
-0.15322,
0.08633
],
[
-0.60172,
-0.19042,
-0.00481
],
[
-1.31831,
0.69976,
0.80433
],
[
0.03587,
-0.92472,
-0.31596
],
[
-0.19102,
0.02162,
-0.05156
],
[
-0.29509,
0.28409,
0.00118
],
[
-0.30025,
-0.3389,
-0.54344
],
[
-0.5355,
0.0352,
-0.32224
],
[
0.22584,
-0.18534,
0.20826
],
[
-0.60978,
-0.31998,
0.06991
],
[
-0.78942,
0.53436,
0.27506
],
[
0.03536,
0.08636,
1.07549
],
[
1.58846,
0.71822,
-0.19309
],
[
0.43407,
0.01487,
-1.08763
],
[
0.37713,
0.20418,
0.05342
],
[
0.11629,
0.20116,
0.0691
],
[
0.08113,
0.14965,
-0.82933
],
[
-0.47213,
-0.73362,
0.90966
],
[
-1.14938,
0.52132,
-0.13302
],
[
-0.562,
-0.10506,
0.33237
],
[
-1.2427,
-0.82561,
1.24334
],
[
-0.02639,
-0.43935,
-0.23963
],
[
0.23009,
-0.08501,
-0.2829
],
[
-0.33179,
-0.67083,
-0.99468
]
]
| null | [
[
-0.052522044729131266,
0.003131046100149454,
-0.04844023268962599
],
[
0.003131046100149454,
-0.04778836023419939,
0.08222023267409037
],
[
-0.04844023268962599,
0.08222023267409037,
-0.1025077647517774
]
]
| true | null | null | -295,044.25201 | null | 0.850036 | 3.052988 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:01:36 | 11483396592794091853725562084428238436182675346253435230073758948004427455047835313087959701711424657818827535884625493230590599838036183988653256254014245 | PO_1148339659279409185372556 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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": "standard_iter", "hash": "10385537502137788125527930465186796111267832106838169659199196577695832353804163394380993224735822482964597184858695311109191031495895206559661449173941327", "id": "MD_1038553750213778812552793"} | MD_1038553750213778812552793 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 11969394456720588584341057201545584078469794275973468932710049557093841596185126093834023991489369726923221338893762094246167241057898916164619166689587274 | CO_1196939445672058858434105 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge28Sb56Te112 | GeSb2Te4 | A4B2C | [
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 196 | [
[
18.549112,
0,
0
],
[
0,
18.549112,
0
],
[
0,
0,
18.549112
]
]
| [
[
2.20652817,
3.62429244,
6.64388384
],
[
12.55300025,
2.26529175,
13.12520326
],
[
4.80256914,
2.47510076,
2.23461152
],
[
5.30068699,
9.97591647,
3.86685918
],
[
3.22878828,
9.91340597,
2.40880623
],
[
9.01711287,
12.28759956,
13.59879919
],
[
3.37994499,
12.84260754,
14.31199399
],
[
1.91263604,
1.03943659,
11.71719581
],
[
15.05859575,
15.69360605,
4.86897496
],
[
3.47293169,
5.60836111,
2.86611604
],
[
8.27334913,
9.42144642,
13.11390685
],
[
4.84749509,
2.20070375,
17.308399
],
[
3.26911405,
7.12779307,
13.11249712
],
[
3.22472602,
11.44719494,
10.27040218
],
[
10.09470499,
13.60339937,
16.35649567
],
[
7.12831245,
5.47836893,
12.31189889
],
[
12.44300402,
2.13826743,
1.72753445
],
[
15.37059182,
0.50520361,
0.61872418
],
[
2.81551406,
16.66450367,
11.45760099
],
[
9.90884288,
13.14119259,
7.67161594
],
[
10.84679728,
12.83650488,
0.35241458
],
[
15.90690229,
10.79660339,
1.16805613
],
[
5.36876223,
14.44109581,
4.44854079
],
[
0.91009363,
9.24296686,
14.81560238
],
[
3.95227784,
1.16972555,
13.50800128
],
[
5.52937899,
13.84470476,
11.21809486
],
[
16.79390228,
4.33392582,
17.02480162
],
[
11.39549856,
8.69823509,
1.25039564
],
[
0.75737879,
1.87722578,
14.36699211
],
[
9.07563532,
1.08538274,
14.50850329
],
[
14.17840329,
8.59996189,
9.72288804
],
[
3.33956358,
3.61457271,
14.67140159
],
[
16.71590326,
17.44000495,
6.99989694
],
[
3.59197989,
8.97535882,
17.49880563
],
[
12.81719525,
5.97802636,
3.05342497
],
[
0.94188681,
0.47480162,
2.65326498
],
[
4.71791099,
0.84552417,
10.16890144
],
[
1.8037713,
17.40370433,
14.89549341
],
[
1.05190159,
13.99860675,
9.06487684
],
[
11.82810095,
14.15649679,
14.41369877
],
[
7.83510781,
8.43502319,
18.58930793
],
[
5.83666358,
16.10059212,
15.91780917
],
[
15.05100916,
5.04007197,
4.87830516
],
[
17.34820539,
0.36894184,
12.66479575
],
[
16.60390372,
5.56636592,
2.42006554
],
[
2.59253519,
13.68609131,
11.79369235
],
[
7.18019431,
16.16239776,
11.36609822
],
[
6.86934829,
6.49040849,
7.74297437
],
[
1.39569083,
5.81318041,
8.53763688
],
[
17.99059824,
8.42621236,
12.77699933
],
[
17.17849957,
15.41779931,
3.12007193
],
[
13.54179776,
4.2539977,
11.48260519
],
[
3.98653805,
0.06544127,
5.93183908
],
[
3.99887321,
10.78599329,
6.18957899
],
[
16.96010232,
12.97350862,
18.05809846
],
[
15.3970985,
9.02777861,
5.12940449
],
[
12.74630055,
16.84539461,
11.99780678
],
[
6.82023025,
3.62050843,
15.32169636
],
[
7.04560196,
17.58489206,
4.05127445
],
[
15.73480363,
6.28618276,
15.41199343
],
[
0.82413705,
11.7248937,
1.53581083
],
[
2.54284212,
8.49721836,
5.1574322
],
[
1.96123471,
3.94927289,
1.43000669
],
[
5.82009922,
9.62826902,
15.36619568
],
[
16.2012025,
10.74540784,
15.00660259
],
[
7.99891502,
8.29432818,
5.35991431
],
[
7.2567836,
12.18669239,
4.15997225
],
[
0.75177696,
14.59659302,
0.61987422
],
[
7.99296075,
18.45849959,
18.23299803
],
[
13.71269073,
13.68369847,
9.84188059
],
[
10.50959298,
1.25382723,
5.98275639
],
[
10.95319499,
16.8811944,
1.92593575
],
[
8.11905762,
3.68813849,
4.4827639
],
[
9.98995815,
9.61142642,
7.77627003
],
[
10.62010858,
4.47402727,
0.36267224
],
[
17.1306985,
3.51746811,
6.42719311
],
[
13.98130042,
4.66189267,
8.25628395
],
[
18.17759184,
9.32695724,
6.20085685
],
[
7.55930106,
14.46919772,
8.87986799
],
[
16.67589283,
5.06889729,
9.97688103
],
[
14.29370457,
7.95053893,
17.40220186
],
[
4.50789794,
3.68659891,
11.61500876
],
[
12.29359092,
6.20041167,
12.97859108
],
[
5.03979373,
17.10070459,
0.39016202
],
[
11.4208923,
3.988597,
9.47182581
],
[
14.9457986,
16.26829464,
9.48119311
],
[
4.32964098,
14.13759524,
2.02595256
],
[
8.13163392,
18.43089851,
10.20770618
],
[
5.27202861,
7.38219414,
4.39964533
],
[
14.62050282,
14.8903924,
12.35530382
],
[
10.51259793,
4.23600506,
12.77510732
],
[
9.15843856,
8.14083427,
10.46770908
],
[
12.03299445,
1.33076894,
15.8754059
],
[
12.72990313,
16.83689912,
15.30349968
],
[
13.69529167,
13.76459115,
6.42244454
],
[
4.20881206,
16.50739269,
9.12697926
],
[
10.10449892,
17.48710114,
4.72128693
],
[
0.34900154,
5.43759799,
13.78260234
],
[
4.88505704,
4.06941549,
5.09570075
],
[
4.60149676,
12.52120707,
17.4763983
],
[
1.2302884,
8.75805598,
0.70466222
],
[
11.60619793,
10.76959588,
14.14670286
],
[
8.43007058,
10.91099576,
16.73289425
],
[
0.15590529,
15.34970551,
12.83939854
],
[
17.65910706,
17.74439587,
0.75591341
],
[
8.88491335,
4.33485328,
7.64855939
],
[
18.01549115,
1.46001915,
9.89630369
],
[
3.98412667,
4.68329835,
17.99610732
],
[
12.97740393,
10.28639151,
3.58290938
],
[
13.8409022,
17.42770688,
2.6936835
],
[
18.24919141,
7.85159797,
3.18041219
],
[
16.96509203,
18.28129992,
3.8864285
],
[
4.07210511,
4.18382641,
8.56742675
],
[
6.44386876,
8.95324828,
9.37397924
],
[
0.16625569,
11.38550059,
11.93850527
],
[
-0.06382749,
5.72998764,
0.14336609
],
[
11.31779633,
3.3600418,
3.9416863
],
[
12.63059119,
16.41290352,
7.3245806
],
[
12.62380221,
14.61940843,
18.14759792
],
[
18.12379941,
16.53159928,
9.88584199
],
[
17.4379089,
6.88982651,
7.72492609
],
[
14.02860066,
0.13101238,
6.34470521
],
[
14.87670316,
4.19050409,
0.24696288
],
[
14.86720601,
7.88934541,
1.83313454
],
[
7.44427802,
10.83179105,
6.94206081
],
[
14.47199863,
2.31921402,
4.286403
],
[
1.52525638,
11.33180091,
8.18570458
],
[
7.31883038,
1.26972381,
2.48296558
],
[
14.3546013,
11.36819427,
11.73489167
],
[
8.25448468,
6.82471913,
14.27899512
],
[
7.71834115,
14.12049296,
17.80909518
],
[
14.03039992,
9.19449803,
14.22019444
],
[
4.8806609,
17.04739444,
13.10299997
],
[
6.04452493,
11.23540118,
11.82949214
],
[
1.65155729,
5.94994301,
5.00592305
],
[
1.78260676,
3.88197671,
11.31729551
],
[
11.83789489,
6.07062353,
16.8821033
],
[
2.68904622,
0.38329885,
17.53929834
],
[
9.32135541,
10.26919648,
1.66797325
],
[
13.52389787,
4.40150024,
15.28279887
],
[
11.42999991,
11.50959415,
9.388429
],
[
8.08982422,
6.36889325,
2.62722203
],
[
7.15075687,
2.00185727,
12.85709439
],
[
3.35384639,
15.70699851,
5.79268364
],
[
1.67882448,
8.43049721,
11.0229953
],
[
8.69693665,
12.26100013,
10.66360625
],
[
10.92110502,
15.01760221,
9.51907039
],
[
18.05030783,
15.86039967,
16.3234968
],
[
6.28903933,
6.77196546,
16.34189752
],
[
3.28267345,
14.88989158,
16.11730487
],
[
6.20018908,
13.22959766,
13.7729939
],
[
1.00330292,
11.36049639,
17.21359449
],
[
9.49848088,
14.3683091,
4.74981546
],
[
4.24476024,
12.95379091,
8.41931209
],
[
16.93250124,
12.97740393,
9.08342595
],
[
15.3740976,
6.40984969,
12.01739464
],
[
7.59578717,
15.89230414,
1.91066983
],
[
7.13979435,
1.11773239,
6.13322678
],
[
17.06269746,
8.80389083,
16.9061986
],
[
3.59787851,
7.73223444,
7.95999898
],
[
10.56579678,
0.61115614,
11.89239218
],
[
14.89009562,
12.89409987,
2.95387189
],
[
9.40302715,
15.39730254,
13.32979996
],
[
3.29545379,
9.63795165,
13.72719614
],
[
10.56370073,
1.1697441,
18.43219695
],
[
12.88319299,
7.52151652,
7.37839157
],
[
2.20773386,
0.908721,
8.34201794
],
[
16.68069705,
11.71270693,
4.63638764
],
[
17.84430139,
2.04928734,
17.15069445
],
[
10.56679844,
11.52519396,
5.22658329
],
[
16.82430427,
9.73876608,
9.38319815
],
[
13.63769667,
10.40710913,
7.27863445
],
[
8.85738647,
16.55409936,
16.17679187
],
[
15.41600004,
1.33353276,
16.12129293
],
[
1.21606123,
0.6652639,
5.46299172
],
[
11.65609504,
8.56807597,
11.10349844
],
[
14.23549746,
12.97790476,
16.42050865
],
[
17.7407046,
14.69540414,
6.07142114
],
[
16.78690926,
3.12702785,
12.48279186
],
[
8.10729748,
4.43225467,
18.08059853
],
[
12.54689759,
10.68599503,
18.21730548
],
[
1.54206188,
11.57460879,
4.5558103
],
[
14.68529487,
18.7047947,
13.42849979
],
[
0.71911197,
13.39130882,
15.05460769
],
[
15.0597087,
16.6471046,
17.55059475
],
[
10.96150499,
5.49350501,
6.02182082
],
[
0.10328146,
3.80820689,
3.84539786
],
[
11.60599389,
14.31969187,
2.85270503
],
[
4.99898568,
6.61980709,
10.84479398
],
[
7.36542575,
16.53369533,
7.08392442
],
[
1.88501641,
6.72911701,
15.97479204
],
[
15.3761009,
1.59396229,
8.8661602
],
[
5.7225309,
10.54459515,
0.579567
],
[
4.13059046,
-0.21800771,
3.20827296
],
[
10.16559969,
8.30063487,
16.38589601
],
[
1.81592097,
15.89499376,
2.65020438
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 261364156558856844600684872236773484155699159396600421876679714832621658023940130547982384891630636923556686287713046111030281589952491481972872353548729 | 1 | CASTEP | PBEsol | null | [
[
-0.08756,
-0.42238,
0.11865
],
[
-0.38493,
-0.4393,
0.48004
],
[
0.01979,
-0.37786,
0.53254
],
[
0.76419,
0.48076,
-0.13335
],
[
-0.63516,
0.65153,
-0.08023
],
[
0.20974,
0.17347,
-0.01445
],
[
-0.02253,
-0.29853,
0.34561
],
[
0.31188,
-0.06108,
-0.17344
],
[
-0.16024,
0.01662,
0.63208
],
[
0.44501,
0.07172,
0.73137
],
[
-0.02772,
0.19542,
0.24531
],
[
0.10792,
-0.06475,
-0.167
],
[
-0.42565,
-0.97681,
-0.59592
],
[
0.02353,
-0.89829,
0.65981
],
[
-0.5571,
-0.49919,
0.7584
],
[
-0.13915,
-0.48963,
-0.40865
],
[
0.40395,
0.02688,
-0.14245
],
[
-0.96399,
-0.06105,
-0.32651
],
[
-0.63091,
-0.08234,
-0.48317
],
[
0.10411,
0.2655,
-0.04991
],
[
-0.53931,
-0.90044,
0.06042
],
[
-0.01737,
0.63294,
-0.08583
],
[
0.36081,
0.21101,
-0.20415
],
[
0.02094,
-0.12126,
1.20246
],
[
-0.05248,
0.11325,
-0.27058
],
[
-0.61171,
0.2202,
-0.65694
],
[
-0.28062,
1.22266,
0.36803
],
[
0.46154,
0.14589,
0.18539
],
[
0.59736,
-0.37977,
0.10515
],
[
0.84465,
-0.48108,
0.41735
],
[
0.72343,
0.55894,
0.2186
],
[
0.63975,
0.06434,
0.2284
],
[
0.06051,
-0.57329,
-0.17821
],
[
0.37219,
0.04945,
-0.38005
],
[
-0.1057,
0.09174,
-0.12562
],
[
0.51552,
0.07936,
-0.35232
],
[
-0.52111,
-0.49688,
-0.24169
],
[
-0.29632,
0.36159,
0.48822
],
[
-0.24289,
0.7006,
-0.11276
],
[
0.99323,
-0.31624,
-0.50253
],
[
0.3433,
-0.18617,
-0.0832
],
[
0.52569,
-0.23963,
0.5266
],
[
-0.70371,
0.00984,
0.3968
],
[
0.73113,
-0.57383,
-0.56338
],
[
-0.00391,
-0.45796,
-0.24379
],
[
-0.17959,
0.47009,
-0.24641
],
[
0.3396,
-0.31976,
-0.03002
],
[
-0.25254,
0.3536,
-0.53109
],
[
0.5051,
-0.05087,
0.47231
],
[
-0.36362,
0.07345,
-0.57144
],
[
0.3458,
-0.37482,
0.1713
],
[
0.42677,
-0.92187,
-0.73665
],
[
0.06082,
-0.25072,
1.01303
],
[
-0.1164,
0.42013,
0.03297
],
[
-0.41311,
-0.48246,
0.04494
],
[
-0.43443,
0.53096,
-0.21055
],
[
-0.47585,
0.72065,
0.12789
],
[
-0.31134,
-0.11455,
-0.2316
],
[
-0.21518,
-0.38861,
1.13854
],
[
0.20927,
0.26658,
-0.17785
],
[
0.11153,
0.04776,
0.39656
],
[
0.15889,
1.14605,
0.2679
],
[
-0.13244,
-0.59878,
-0.59104
],
[
0.19455,
-0.16437,
0.1523
],
[
0.07646,
0.47839,
-0.06382
],
[
-0.05935,
-0.45079,
0.20134
],
[
-0.1662,
-0.14964,
0.22929
],
[
-0.47264,
-0.87017,
-1.45286
],
[
-0.80759,
-0.3091,
0.23938
],
[
0.26285,
-0.40107,
-0.0331
],
[
-0.05316,
0.87535,
0.3833
],
[
0.42257,
0.29826,
-0.28446
],
[
-0.37148,
-0.21028,
-0.00275
],
[
0.13872,
-0.4756,
-0.55011
],
[
0.82982,
-0.13323,
0.81799
],
[
0.13656,
-0.05739,
-0.02161
],
[
0.39502,
-0.05209,
-0.35251
],
[
0.55001,
0.12157,
0.25926
],
[
-0.10656,
-0.3152,
0.07989
],
[
-0.04432,
-0.65176,
-0.59062
],
[
0.02148,
0.04985,
-0.26351
],
[
0.34216,
0.1486,
0.55003
],
[
0.03644,
1.38744,
0.85092
],
[
0.261,
-0.0847,
-0.63371
],
[
0.41518,
0.08548,
0.0838
],
[
0.33406,
0.97639,
-0.56901
],
[
-0.02203,
0.05667,
-0.09757
],
[
-0.40295,
0.63755,
-0.27839
],
[
0.67904,
-0.00762,
-0.13079
],
[
0.51642,
-1.07792,
0.47076
],
[
-1.91468,
-0.9163,
0.21731
],
[
-1.99829,
-0.34036,
-0.37669
],
[
0.17847,
0.26882,
-0.55161
],
[
-0.20666,
-0.17319,
-0.25679
],
[
-0.18902,
0.18278,
0.15432
],
[
0.30977,
0.31479,
0.27493
],
[
-0.23682,
-0.59335,
-0.42598
],
[
-0.16821,
0.09071,
0.15028
],
[
-0.14472,
-0.48718,
-0.97906
],
[
-0.23224,
0.1852,
-0.58392
],
[
0.21838,
-0.22089,
0.36134
],
[
-0.59392,
0.68704,
0.05489
],
[
0.15897,
-0.21312,
-0.43973
],
[
-0.05681,
0.27402,
0.24802
],
[
0.03623,
-0.63891,
-1.03161
],
[
-0.06602,
0.07099,
-0.35942
],
[
0.26526,
-0.21474,
-0.11249
],
[
-0.01009,
-0.02533,
0.05825
],
[
-0.66955,
-0.40505,
-0.02649
],
[
-0.36095,
0.35309,
-0.16514
],
[
0.08225,
0.5679,
0.70177
],
[
-0.43823,
0.08097,
0.52026
],
[
0.53074,
-0.08974,
-0.34036
],
[
-0.35843,
0.20728,
-0.07748
],
[
-0.10558,
-0.34059,
0.33963
],
[
0.24447,
0.03856,
-0.49192
],
[
-0.34573,
-0.61891,
-0.34183
],
[
-0.22165,
-0.48613,
0.10157
],
[
0.25783,
0.95905,
0.12765
],
[
0.09738,
0.04957,
0.20879
],
[
-0.56532,
0.14132,
-0.27231
],
[
-0.58576,
0.35507,
-0.15541
],
[
-0.4626,
-0.25331,
0.51685
],
[
-0.29533,
0.16973,
0.20741
],
[
-0.35183,
0.18401,
0.06814
],
[
0.44207,
0.4517,
-0.11677
],
[
-0.34983,
-0.84011,
-0.50878
],
[
0.6616,
1.7079,
-0.95184
],
[
-0.00473,
-0.4632,
-0.18701
],
[
0.4013,
0.08629,
-0.29702
],
[
-0.52058,
-0.04308,
-0.49111
],
[
0.13002,
-0.64393,
0.06643
],
[
0.29538,
0.2109,
0.52108
],
[
-0.14609,
-1.26673,
-0.7814
],
[
-0.34539,
-1.12805,
-0.19666
],
[
-0.65174,
-0.2819,
-0.1391
],
[
-0.11099,
0.11107,
0.3531
],
[
0.38625,
-0.34233,
-0.15195
],
[
-0.10679,
0.37543,
0.468
],
[
0.29078,
-0.79328,
-0.56085
],
[
-0.33964,
-0.22952,
-0.07687
],
[
-0.0335,
-0.09165,
0.16899
],
[
-1.0605,
0.0989,
-0.41231
],
[
-0.02514,
0.08245,
0.18974
],
[
-0.04887,
-0.64818,
-0.18374
],
[
0.11257,
-0.57241,
0.63539
],
[
0.03895,
0.29861,
0.18609
],
[
0.09615,
0.21999,
-0.07423
],
[
-0.88511,
0.76998,
-0.01522
],
[
-0.0099,
0.09625,
0.30991
],
[
0.37045,
0.60804,
1.44667
],
[
-0.03666,
0.09377,
-0.15481
],
[
-0.52703,
-0.04808,
0.35054
],
[
0.89551,
0.88349,
-0.5278
],
[
-0.11754,
-0.33641,
0.13992
],
[
0.79738,
1.19638,
0.02078
],
[
0.25365,
-0.34422,
-1.1495
],
[
0.4063,
0.75862,
0.61573
],
[
-0.07936,
0.32854,
0.38297
],
[
-0.20167,
0.01528,
-0.19241
],
[
0.22353,
0.31237,
0.67791
],
[
-0.17564,
0.21253,
-0.72746
],
[
-0.05734,
-0.36247,
-0.48957
],
[
0.97362,
1.41321,
-0.07833
],
[
0.25214,
-0.05003,
0.29685
],
[
-0.28898,
-0.81921,
-0.40998
],
[
0.31488,
0.15679,
0.68542
],
[
0.17675,
-0.59768,
0.26862
],
[
1.40614,
-0.93294,
0.2268
],
[
0.4467,
-0.71491,
-0.08487
],
[
0.7282,
0.45612,
-0.33039
],
[
0.29399,
0.50796,
-0.04267
],
[
0.47208,
0.7264,
0.0458
],
[
-0.62833,
0.00028,
0.29162
],
[
-0.09563,
0.01803,
0.68312
],
[
1.48316,
0.11493,
1.23795
],
[
0.52607,
-0.28443,
-0.23246
],
[
-0.33874,
0.3524,
-0.18754
],
[
-0.24746,
0.88549,
0.09682
],
[
-0.87288,
-0.01896,
-0.13458
],
[
0.4241,
-0.17432,
0.30022
],
[
0.24669,
0.12123,
-0.13338
],
[
-1.06724,
-0.36212,
-0.33527
],
[
-0.88734,
-0.19458,
-0.60733
],
[
0.2915,
0.40721,
0.13176
],
[
0.15631,
0.55437,
0.21385
],
[
-0.61231,
-0.85906,
0.19629
],
[
0.06071,
-0.40656,
-0.05244
],
[
0.54193,
0.20217,
0.65272
],
[
0.01637,
0.26228,
-0.37233
],
[
-0.07057,
0.51923,
-0.15666
],
[
-0.06509,
0.33798,
-0.41521
],
[
-0.41945,
-0.71503,
0.8313
],
[
0.12212,
0.48977,
-1.47681
],
[
-0.2868,
0.97886,
0.49242
],
[
0.63881,
0.80095,
1.47129
]
]
| null | [
[
-0.08422320041100617,
0.09076184640855911,
0.0015805229326759207
],
[
0.09076184640855911,
-0.1513995273980715,
0.07490465400284296
],
[
0.0015805229326759207,
0.07490465400284296,
-0.1965174030543298
]
]
| true | null | null | -268,127.932174 | null | 0.746735 | 2.133736 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:11:53 | 8299934627849102995583531246547840883707704964355656037437506863013507521850711715814882181895038858334938200401138177624821848412471662011523040517366265 | PO_8299934627849102995583531 | {"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, 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": "3471349848201599019655889769814203959904298445559392330644230088855418862723796866504244033714465764411464869480043422129549282469072275168568127903678200", "id": "MD_3471349848201599019655889"} | MD_3471349848201599019655889 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 11983662739914578308132619929268997193011735830792628046480045180801920865499897989520880691748673602696641228673554110004733085886423937254904174939244376 | CO_1198366273991457830813261 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
]
| 3 | 198 | [
[
18.488742,
0,
0
],
[
0,
18.488742,
0
],
[
0,
0,
18.488742
]
]
| [
[
1.15733978,
-0.26353853,
14.60379509
],
[
11.14649278,
18.30209815,
14.19299373
],
[
13.51449387,
12.69089437,
11.09779343
],
[
12.3265922,
3.17416572,
12.74549163
],
[
4.22260681,
12.22259303,
17.96889404
],
[
4.4628865,
9.76580899,
9.38068849
],
[
5.23856318,
9.5361973,
11.85250388
],
[
3.73208199,
13.48130658,
3.37269783
],
[
2.50278403,
4.56466702,
0.77591704
],
[
14.66809893,
4.58624339,
17.36640141
],
[
16.65460333,
16.48459934,
12.56840646
],
[
4.27592834,
4.4870328,
15.54339296
],
[
10.77509093,
8.96972074,
-0.14363904
],
[
9.29027855,
16.50909693,
18.22279994
],
[
15.19380782,
1.37227141,
3.23935702
],
[
3.54360776,
15.39359717,
17.97129758
],
[
0.6579034,
18.04869145,
11.7646084
],
[
0.65995565,
4.54455127,
5.91756223
],
[
14.43519625,
8.44672969,
1.5683815
],
[
4.3428391,
10.78080395,
1.67459932
],
[
6.02991832,
6.73737154,
14.17110306
],
[
2.10627447,
4.21077401,
13.52100191
],
[
9.52271901,
9.06830271,
9.75737812
],
[
13.80820603,
1.507609,
15.96140492
],
[
16.66730509,
9.66415789,
11.06800807
],
[
13.33310083,
7.45998553,
10.19439652
],
[
9.84799145,
4.9565544,
8.58996198
],
[
15.13429256,
6.61449536,
3.77124115
],
[
8.54418385,
6.28306617,
12.80450769
],
[
7.08024526,
15.41180858,
17.44660557
],
[
8.09302157,
1.02383258,
15.03090352
],
[
4.23120407,
5.74737336,
10.15429444
],
[
9.95818435,
13.38869647,
13.65020124
],
[
2.10361209,
5.91815387,
4.31468074
],
[
18.23269141,
16.79820539,
0.35553851
],
[
8.30811959,
8.42792664,
7.45486415
],
[
8.22429164,
2.40592151,
0.36247179
],
[
5.16174246,
16.80510169,
2.23083312
],
[
17.4270075,
12.93930911,
2.94605162
],
[
15.72450867,
17.12090789,
4.3691116
],
[
14.28970834,
3.37500892,
6.22575107
],
[
14.16550097,
15.33330538,
5.41283806
],
[
15.42290182,
16.82460731,
10.03119639
],
[
5.51051409,
1.85604783,
2.60948256
],
[
1.54728584,
0.67565259,
0.08491879
],
[
7.79121135,
11.05929987,
10.87829509
],
[
1.71656876,
14.04140453,
12.67850692
],
[
18.19260782,
9.50685567,
2.7514761
],
[
10.27020036,
9.77749388,
15.72310353
],
[
16.54629628,
1.6990969,
7.43946303
],
[
14.67170424,
14.87609728,
16.34610018
],
[
13.05819172,
6.84961669,
14.06370196
],
[
1.17965569,
17.68209668,
6.31434912
],
[
18.38270906,
9.82005496,
15.16520574
],
[
12.94260011,
17.8741947,
4.52752314
],
[
12.80190078,
7.6323191,
17.38010156
],
[
16.02519108,
5.91177525,
1.27797882
],
[
10.1348073,
2.00344008,
6.70599614
],
[
3.88951363,
16.80680265,
7.70629255
],
[
5.51726248,
15.2325972,
9.64690789
],
[
10.6908932,
9.68445853,
4.28147496
],
[
12.41840729,
4.84294108,
1.08728594
],
[
3.33353867,
8.82685823,
17.71809426
],
[
10.05659992,
12.63430033,
7.03191569
],
[
8.72844265,
8.13554568,
2.50605653
],
[
9.07277699,
11.68410842,
17.79469311
],
[
2.32268519,
11.24030465,
8.04193718
],
[
9.26165797,
2.95326223,
16.47450449
],
[
15.97669511,
13.83989573,
12.28199736
],
[
-0.41466551,
15.38050714,
4.33039617
],
[
6.25864254,
3.11073084,
13.84050586
],
[
8.3054757,
2.29844645,
8.9293783
],
[
12.49639281,
1.37950051,
10.57269467
],
[
16.87959283,
3.29282646,
16.40920225
],
[
6.61172205,
6.09098663,
1.25479394
],
[
14.10439568,
11.67020488,
3.0170299
],
[
5.90585886,
10.42949936,
16.14019106
],
[
0.22711571,
5.13288153,
11.25650079
],
[
15.3602065,
2.70547611,
13.81530571
],
[
17.19930016,
12.435306,
9.32013786
],
[
10.49339645,
14.72929667,
3.55775165
],
[
15.78389451,
10.31180003,
18.42159089
],
[
16.52849162,
5.77932191,
7.2527822
],
[
1.3985624,
12.85089595,
0.65847655
],
[
6.8285765,
17.10289985,
6.48498172
],
[
4.60319756,
7.55004419,
7.36582237
],
[
5.28792812,
5.32183647,
4.66650301
],
[
5.6315229,
14.71280471,
13.9871031
],
[
8.97961221,
14.19269791,
0.9012892
],
[
16.58440157,
5.56422388,
13.63010398
],
[
6.59369553,
18.13849127,
0.24872905
],
[
0.24608516,
15.33430377,
10.60340447
],
[
11.31960287,
2.19322702,
0.87732779
],
[
11.94570563,
10.91969138,
1.73677696
],
[
8.62625538,
0.02410932,
4.64875382
],
[
5.15813715,
16.75839912,
16.22019185
],
[
3.84658277,
12.877908,
10.49639163
],
[
3.06190207,
18.46309811,
10.74249528
],
[
7.50583761,
9.31984204,
13.78330169
],
[
2.13293523,
15.52799183,
2.12457832
],
[
0.29001441,
1.85503095,
5.50692727
],
[
10.29599216,
12.39060023,
10.0081964
],
[
7.01270589,
10.74900331,
2.43315542
],
[
12.98669576,
17.12349631,
12.51639763
],
[
7.43169776,
8.60981889,
17.94010707
],
[
2.46530735,
3.26949367,
11.06490196
],
[
12.97850524,
2.22103409,
4.07691552
],
[
17.96510385,
14.0050002,
16.78820298
],
[
15.50049907,
12.9408067,
0.28626119
],
[
4.00989383,
6.62540372,
1.99055343
],
[
7.39104101,
4.00111168,
2.8739825
],
[
12.5726034,
14.92329904,
18.26480636
],
[
7.95790584,
14.71890599,
11.99449742
],
[
7.24298317,
15.64269599,
4.09425796
],
[
14.44619705,
1.15434461,
0.55053927
],
[
7.28987062,
7.37589873,
10.2702928
],
[
3.63494214,
16.06880603,
12.5253092
],
[
12.21449496,
9.3061234,
8.37946765
],
[
2.19725757,
10.22839732,
3.71422187
],
[
8.79675856,
11.94879325,
4.58049339
],
[
18.31999525,
2.21661528,
13.12110891
],
[
18.36490441,
0.09697345,
2.59045764
],
[
0.11342843,
6.87910624,
2.06502608
],
[
4.66337842,
13.86509589,
6.95374529
],
[
13.15640392,
10.21599137,
16.22960262
],
[
16.59479225,
6.57927431,
16.34820789
],
[
5.58641037,
14.23289243,
0.84696927
],
[
4.54227716,
12.01400304,
13.38270612
],
[
11.80659633,
18.4618039,
8.20193875
],
[
2.22195852,
7.82504574,
5.9273058
],
[
3.30061022,
2.82232496,
4.31612286
],
[
9.85679209,
5.64217242,
0.42383592
],
[
6.07686123,
3.9659276,
7.35138266
],
[
15.93670396,
12.98190717,
5.38462424
],
[
11.57149349,
5.59678256,
11.55869928
],
[
10.40609261,
15.50099827,
10.45969148
],
[
12.49480278,
4.01941553,
15.86040093
],
[
6.78634822,
3.94533114,
11.14649278
],
[
12.28029639,
7.04947999,
3.13241814
],
[
2.66171325,
9.57670614,
14.93169293
],
[
16.43000209,
15.58800629,
2.04945856
],
[
2.01922947,
6.06408551,
16.98039345
],
[
6.58787157,
5.15630677,
16.98799232
],
[
8.4792329,
15.35669364,
8.05206901
],
[
3.86390672,
7.10932805,
12.60490323
],
[
13.42940868,
6.05240063,
6.39895361
],
[
15.94759383,
4.00493885,
9.68416271
],
[
6.54318428,
11.13560291,
8.11132542
],
[
4.64318871,
3.34357806,
0.21197343
],
[
11.32490914,
15.18929657,
6.2608427
],
[
2.1288862,
4.3439854,
8.0663608
],
[
16.09040088,
7.28951933,
10.09919799
],
[
10.40679519,
7.001021,
15.64900065
],
[
0.22260445,
14.30719869,
7.53867362
],
[
1.03559142,
6.81297201,
13.77749623
],
[
2.96853393,
13.57700431,
15.94019834
],
[
10.74149688,
7.56461332,
6.62224214
],
[
12.20780203,
3.50753622,
8.31738245
],
[
18.00609339,
2.98075499,
0.5378375
],
[
7.60813582,
13.09779461,
15.72439774
],
[
10.11899943,
8.77974891,
12.46390809
],
[
7.08780716,
17.92139646,
12.85829144
],
[
13.4334947,
14.70089796,
2.92057413
],
[
11.57809397,
12.77919661,
16.6130961
],
[
10.26149216,
17.51660395,
2.2878524
],
[
12.99760411,
15.54239456,
9.49089989
],
[
6.28840942,
18.35179589,
9.14323758
],
[
8.49923772,
5.50250846,
6.27302678
],
[
16.15470472,
17.24929371,
7.25670181
],
[
3.75284485,
1.515818,
13.59340383
],
[
3.88317199,
17.25979532,
4.95248688
],
[
0.76434308,
10.1899962,
18.40829748
],
[
1.22704234,
9.55233798,
11.39039626
],
[
6.12347135,
1.60789194,
5.70594009
],
[
9.93862326,
0.14641235,
10.65759497
],
[
5.04319264,
11.23849276,
4.52787443
],
[
2.98184582,
1.78379383,
16.36880435
],
[
15.77089693,
8.5757996,
13.94219394
],
[
13.34670854,
13.58299466,
13.89000022
],
[
0.14491476,
15.67869357,
14.47439238
],
[
1.79425846,
7.22260857,
9.68682508
],
[
12.96940878,
9.06210898,
12.14680767
],
[
1.46369824,
12.66630435,
5.24351816
],
[
6.56058219,
8.21846768,
5.37149724
],
[
18.47470904,
1.09390491,
9.72629855
],
[
9.55413138,
16.01650137,
14.70269137
],
[
9.66584036,
1.98121662,
13.21680664
],
[
12.85940077,
11.51780218,
5.79666435
],
[
15.40500472,
1.07813401,
10.64049289
],
[
16.31720227,
3.81032635,
4.10625715
],
[
14.92000804,
17.42140541,
14.87029181
],
[
17.87160628,
10.03369237,
8.23464533
],
[
16.91849314,
7.96785279,
5.44489754
],
[
14.46300332,
11.15270499,
9.21403097
],
[
17.48789093,
0.36234237,
16.43369984
],
[
3.28948,
1.22619186,
7.34862784
],
[
11.25080626,
0.51308108,
16.70690798
],
[
18.17369384,
11.67719363,
13.00640476
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11406833243865706146487618546819541883453670564234643885878928689380424727888624992532113558260676671446321264778723175626941769209275464506431307207459371 | 1 | CASTEP | PBEsol | null | [
[
-0.12836,
0.83571,
0.08862
],
[
-0.18673,
-0.71593,
-0.5695
],
[
-0.28298,
0.90299,
0.09903
],
[
0.06834,
0.36764,
0.5493
],
[
-0.33728,
-0.20103,
-0.29863
],
[
-0.06606,
0.13499,
-1.14944
],
[
0.33606,
-0.03762,
0.26749
],
[
-0.08641,
-0.16162,
0.15176
],
[
-1.20887,
0.76664,
0.41778
],
[
0.1707,
0.23772,
0.32517
],
[
0.02064,
0.10599,
-0.13217
],
[
-0.66575,
0.24863,
-0.05989
],
[
-0.77734,
0.20732,
1.12546
],
[
0.44926,
0.60029,
-0.35427
],
[
1.39841,
-0.46606,
-0.88031
],
[
-0.64945,
0.27935,
-0.1181
],
[
-0.32783,
-0.61064,
0.54726
],
[
-0.62132,
0.30026,
0.45264
],
[
-0.20537,
-0.16128,
-0.0975
],
[
-0.59123,
-0.17084,
0.26494
],
[
0.71054,
-0.26495,
0.08688
],
[
0.07701,
-0.34701,
0.91321
],
[
-0.27877,
0.42396,
0.63942
],
[
0.13976,
0.0262,
0.64819
],
[
0.56099,
0.62415,
0.28132
],
[
-0.0015,
-0.81737,
-1.0316
],
[
-0.1687,
-0.0833,
0.44936
],
[
-0.39444,
-0.02916,
0.83645
],
[
-0.38656,
0.10961,
-0.58439
],
[
0.23338,
0.02403,
-0.63343
],
[
-1.31727,
-0.65532,
-0.24583
],
[
-0.03952,
-0.25572,
0.2017
],
[
-0.1412,
0.65812,
0.46945
],
[
0.08524,
-1.10481,
-1.39073
],
[
0.63417,
0.03761,
-0.02261
],
[
-0.75901,
0.11618,
0.46285
],
[
0.33921,
-0.13095,
0.63161
],
[
0.39688,
-0.23978,
0.4364
],
[
0.17633,
0.05484,
0.25673
],
[
0.14932,
0.70705,
0.16398
],
[
0.39199,
0.14399,
-0.13892
],
[
0.2204,
-0.83279,
0.47716
],
[
0.20908,
0.04183,
-0.08833
],
[
-0.36102,
0.38603,
0.10346
],
[
-1.03307,
0.28517,
0.57647
],
[
-0.05024,
0.06405,
-0.79103
],
[
0.2394,
-0.72553,
-0.24025
],
[
-1.06015,
0.36592,
-0.09832
],
[
-0.33547,
0.78459,
-0.6042
],
[
-0.05059,
-0.16088,
0.15725
],
[
0.20634,
-0.13379,
-0.46973
],
[
-0.16404,
-0.16798,
-0.08876
],
[
0.2178,
-0.2079,
0.17681
],
[
-0.73497,
0.0797,
0.3576
],
[
-0.57569,
0.00387,
-0.21232
],
[
1.44079,
-0.85478,
0.47501
],
[
-0.01237,
0.13631,
-0.7262
],
[
0.31427,
-0.31732,
-0.25214
],
[
-0.57262,
-0.32842,
0.75353
],
[
0.46585,
-0.69,
0.12865
],
[
0.24594,
0.37292,
-0.39348
],
[
0.25264,
0.1628,
0.02323
],
[
-0.0474,
-0.18266,
-0.25013
],
[
0.57096,
0.39967,
0.16269
],
[
0.10208,
0.23633,
-0.23281
],
[
0.26668,
0.04118,
0.40583
],
[
-0.04444,
0.49604,
0.37385
],
[
0.38045,
0.56878,
0.32556
],
[
-0.78364,
-0.19903,
0.02476
],
[
0.84399,
-0.25004,
0.70558
],
[
-0.07878,
-0.15861,
-0.09158
],
[
-0.06589,
0.09843,
0.16784
],
[
0.32257,
0.39884,
0.39982
],
[
0.47989,
0.13064,
-0.18712
],
[
0.65203,
0.81615,
-0.62055
],
[
1.38971,
0.61038,
1.09605
],
[
-0.2652,
0.0081,
0.03904
],
[
-0.24992,
0.35907,
-0.22465
],
[
0.15597,
0.25259,
-0.42064
],
[
-0.04266,
0.48224,
0.0375
],
[
-0.34097,
0.1508,
-0.45755
],
[
0.10954,
-1.1058,
-0.45438
],
[
-0.08419,
-0.4052,
0.02757
],
[
0.11471,
0.56583,
0.17734
],
[
0.07329,
0.12235,
0.14575
],
[
0.20146,
-0.1758,
0.72424
],
[
-0.63812,
-0.18955,
0.10829
],
[
0.09591,
0.04203,
0.17956
],
[
0.5078,
-0.71682,
0.78293
],
[
-0.38387,
-0.0816,
-0.28443
],
[
0.31144,
0.50641,
0.22291
],
[
-0.39052,
0.34448,
0.0246
],
[
-0.28911,
-0.49986,
0.12537
],
[
-2.02565,
-0.65225,
-1.00058
],
[
0.08176,
0.4243,
0.21516
],
[
0.0062,
0.41434,
-0.60531
],
[
-0.24452,
-0.40488,
-0.20494
],
[
0.36847,
0.15034,
-0.65105
],
[
-0.9395,
-0.19277,
0.45837
],
[
-0.72658,
0.47907,
-0.15464
],
[
-0.72301,
0.01373,
-0.34564
],
[
0.26639,
-0.06047,
0.46471
],
[
0.11322,
-0.56734,
-0.64458
],
[
-0.09969,
0.27621,
0.06119
],
[
-0.18455,
0.54043,
-0.18543
],
[
0.50373,
0.62212,
-0.38087
],
[
-1.64519,
0.54057,
0.67692
],
[
-0.01952,
-0.09939,
0.72392
],
[
0.30225,
0.04409,
0.05486
],
[
-0.7511,
0.3717,
0.5374
],
[
-0.06023,
-1.04762,
0.68634
],
[
-0.61645,
0.29449,
-0.28378
],
[
-0.92101,
-0.20344,
0.01099
],
[
-0.38941,
-0.68857,
-1.11451
],
[
-0.0664,
0.3282,
-0.04025
],
[
-0.03986,
-0.1309,
0.13125
],
[
0.57183,
0.91989,
-0.20603
],
[
0.29122,
0.36247,
0.31462
],
[
0.71411,
-0.25418,
-0.4108
],
[
0.00931,
0.00394,
-0.13519
],
[
0.13972,
0.44124,
0.29875
],
[
0.11416,
0.09371,
-0.34822
],
[
0.59356,
-0.71969,
-0.05767
],
[
0.11445,
0.007,
0.42661
],
[
0.45217,
-0.42616,
-0.11184
],
[
-0.48007,
-0.54911,
0.76023
],
[
-0.07064,
-0.23457,
0.46037
],
[
-0.01709,
-0.48643,
-0.26073
],
[
-0.28909,
-0.57292,
-1.31133
],
[
-0.37356,
1.37239,
1.05533
],
[
0.69726,
0.41834,
-0.27554
],
[
-0.5628,
0.13334,
-0.04958
],
[
-0.03041,
0.31421,
0.03358
],
[
0.05958,
0.48887,
-0.07641
],
[
-0.04885,
-0.6992,
0.5378
],
[
-0.25138,
-0.25199,
0.65604
],
[
0.19484,
0.19996,
-0.51772
],
[
-0.05219,
0.21298,
0.7612
],
[
0.2817,
0.09399,
-0.1836
],
[
0.55313,
-0.01283,
0.26427
],
[
-0.64111,
-0.02464,
-0.66132
],
[
0.63177,
-0.16301,
0.15248
],
[
0.28396,
-0.01571,
-0.69594
],
[
-0.17872,
-0.46532,
-0.15311
],
[
0.61318,
0.07459,
-0.24785
],
[
1.11306,
-0.54681,
-0.11621
],
[
0.10582,
0.07739,
-0.15209
],
[
0.19218,
-0.38431,
0.5897
],
[
0.84825,
-1.4192,
0.1011
],
[
0.32468,
0.37362,
0.63933
],
[
0.21329,
-0.05703,
-0.13649
],
[
-0.0397,
-0.79715,
-0.42914
],
[
0.12335,
-0.77599,
-0.4825
],
[
0.15974,
-0.10817,
-0.37027
],
[
-0.49271,
-0.24726,
-0.37483
],
[
0.27736,
-0.04264,
0.07695
],
[
-0.2071,
-0.45216,
-0.37578
],
[
-0.09171,
0.44193,
0.13026
],
[
0.39538,
-0.15911,
0.4609
],
[
0.07327,
-0.18291,
-0.18078
],
[
-0.18005,
-0.01252,
-0.51441
],
[
0.0282,
-0.08529,
-0.06327
],
[
-0.65025,
-0.17305,
-0.1861
],
[
-0.46052,
0.68685,
-0.15215
],
[
0.69928,
-0.22813,
0.30267
],
[
1.14146,
-0.38139,
-0.29698
],
[
0.1999,
0.25224,
0.65093
],
[
0.25275,
-0.24615,
0.18378
],
[
0.16017,
0.20524,
0.28995
],
[
0.44678,
-0.32829,
-0.20951
],
[
-0.58112,
0.1552,
-1.05201
],
[
-0.42073,
-0.73996,
-0.16261
],
[
-0.06302,
-0.30514,
-0.09373
],
[
0.27243,
-0.29769,
-0.17879
],
[
-0.94607,
0.07914,
0.07829
],
[
0.47867,
0.20818,
0.43228
],
[
0.4881,
0.33607,
-0.39571
],
[
0.2059,
0.34918,
-0.36054
],
[
0.61109,
0.12312,
0.09101
],
[
-0.352,
-0.03747,
0.3754
],
[
-0.29725,
-0.22281,
-0.27965
],
[
0.54982,
1.01378,
0.99947
],
[
-0.28776,
0.10865,
0.22398
],
[
-0.15417,
0.06116,
-0.56667
],
[
-0.43462,
0.18296,
-0.68627
],
[
0.18271,
0.0837,
0.15396
],
[
0.88254,
0.26904,
-0.92545
],
[
0.01427,
-0.22838,
-0.3185
],
[
0.59465,
-0.24875,
-0.1467
],
[
-0.0617,
0.22008,
0.15649
],
[
0.09646,
0.15654,
-0.28747
],
[
0.73207,
-0.24432,
-0.38594
],
[
0.05809,
0.59824,
-0.37106
],
[
0.39865,
-0.02265,
-0.20608
],
[
0.25599,
-0.76632,
0.16692
],
[
-0.31734,
0.30198,
0.15621
],
[
-0.15406,
0.18436,
0.43931
],
[
-0.34622,
0.17022,
-0.02648
]
]
| null | [
[
-0.22136419260770132,
-0.007285034184413316,
0.06086077444819632
],
[
-0.007285034184413316,
-0.21338460702127274,
0.08568932516951087
],
[
0.06086077444819632,
0.08568932516951087,
-0.13274253592525112
]
]
| true | null | null | -279,002.88587 | null | 0.720135 | 2.351563 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:13:05 | 4382622568691174413343091167390035580240283714707303752782398313181791261784972067355366433644785700359046432101092121876426581615975377240860616824357329 | PO_4382622568691174413343091 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "12003461158681619724251028268626273354434577523969971244700726907827626353906480681204444841411131113292263304739077726025045046683902894086132665362075525", "id": "MD_1200346115868161972425102"} | MD_1200346115868161972425102 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 1201146273587041306994796711481370754738887923814534913569488531595468607419089718226065119281999949249483120417166909785383393791821386814581039015806361 | CO_1201146273587041306994796 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te2 | Te | A | [
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
8.7,
10,
10
],
[
11.3,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5484626498743835939024189473844551120741190455558982577372285892699609395279710669286457583148196743996918924892535992558073299098479431700222904882121372 | 1 | CASTEP | PBEsol | null | [
[
0.38108,
0,
0
],
[
-0.38108,
0,
0
]
]
| null | []
| null | null | null | -1,135.288648 | null | 0.38108 | 0.38108 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:04:10 | 5439997599176138483575109480496483736790567894302412139090543036967988573508589820856659866923656154117205902362118273507617907202696463211270572006913489 | PO_5439997599176138483575109 | {"config-type": "dimer", "masses": [127.6, 127.6], "sub-config": "dimer", "hash": "405617447644814159285141528763390849618817644019067391089766855036964144765167180061547482339191881933524083964528997204216176950094094780678194335226413", "id": "MD_4056174476448141592851415"} | MD_4056174476448141592851415 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 12076901170261543274176086737371601323947598346167970412400232034051359345593035575925123794838001807175263951923496301607039435632267298315998842314345335 | CO_1207690117026154327417608 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb22Te32 | Sb11Te16 | A16B11 | [
51,
51,
51,
51,
51,
52,
51,
51,
52,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
51,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Sb",
"Te"
]
| [
0.4074074074074074,
0.5925925925925926
]
| 2 | 54 | [
[
11.947934,
0,
0
],
[
0.144743,
11.706026,
0
],
[
0,
0,
12
]
]
| [
[
-0.02948361,
-0.11274074,
-0.141732
],
[
0.09372703,
3.05888995,
3.091992
],
[
3.25996973,
3.10175742,
-0.21186
],
[
0.05491577,
0.29206535,
5.694456
],
[
2.76299627,
-0.04729235,
8.77524
],
[
3.14824272,
5.80816721,
2.866632
],
[
3.41196484,
8.53754424,
-0.104544
],
[
0.06015481,
5.74237935,
5.763996
],
[
0.24596888,
8.89051604,
9.033804
],
[
3.00758075,
5.74930932,
9.028212
],
[
3.11383249,
8.85871077,
6.064992
],
[
5.85828129,
-0.28165869,
0.024504
],
[
5.9613836,
2.99046823,
3.212328
],
[
9.00682758,
0.01328634,
3.242916
],
[
8.96319581,
2.71228622,
-0.09528
],
[
9.15579125,
0.04298453,
9.192996
],
[
9.08247271,
2.85631717,
6.03342
],
[
6.07292606,
5.8310642,
0.183768
],
[
9.0078727,
5.90324356,
2.954736
],
[
6.12531229,
6.10987833,
6.126876
],
[
6.13133649,
8.65236865,
9.067728
],
[
8.86971939,
8.93839368,
5.914236
],
[
3.16411224,
-0.16325224,
-0.118836
],
[
2.94183251,
2.89307409,
3.230712
],
[
-0.36105016,
0.00422588,
3.117612
],
[
0.10215343,
3.08136552,
-0.076716
],
[
3.04929406,
0.1074262,
5.67996
],
[
3.08184598,
3.26474042,
8.800224
],
[
-0.11261143,
-0.27653145,
9.14406
],
[
0.05883895,
2.71681646,
5.946732
],
[
3.14528925,
5.8524277,
0.09072
],
[
3.24960366,
8.53362272,
3.094824
],
[
0.12216482,
6.04581125,
2.868672
],
[
-0.17661656,
8.86547685,
-0.021924
],
[
2.91304176,
5.59994042,
5.85336
],
[
2.84950178,
8.66588911,
8.962524
],
[
-0.06529442,
5.85576392,
8.92602
],
[
0.12087806,
8.93336009,
5.712312
],
[
8.5383544,
0.09391745,
-0.130608
],
[
8.96466971,
2.9397109,
2.830056
],
[
5.78376685,
0.04920043,
3.140616
],
[
6.02386661,
2.98719054,
-0.084468
],
[
9.25219554,
0.09004275,
6.057492
],
[
8.99607686,
2.83213252,
9.265128
],
[
6.11966384,
-0.06830466,
8.768916
],
[
6.07548122,
3.13789392,
6.070164
],
[
9.1214326,
5.64965592,
0.048912
],
[
8.92493646,
8.81999894,
2.935104
],
[
6.14688434,
5.66490887,
3.023868
],
[
6.09676932,
8.77687394,
0.032604
],
[
9.13573468,
5.80236103,
5.833872
],
[
9.00675704,
8.82395557,
9.134508
],
[
5.97278059,
6.01965999,
9.171516
],
[
6.00153343,
9.00790407,
5.97558
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2415047887662789006054667251990687116496695167171374441949253528705717347205432546574504984464474451120587941020899885641727908014679394615906372530465103 | 1 | CASTEP | PBEsol | null | [
[
0.20734,
0.739,
1.46887
],
[
-0.0221,
0.21911,
-1.79298
],
[
-1.45909,
-1.8504,
-0.00825
],
[
1.91188,
-5.01724,
1.55177
],
[
1.56313,
0.51447,
-0.25434
],
[
-0.48697,
-0.27285,
1.44476
],
[
-1.72458,
1.89431,
0.9159
],
[
0.22964,
1.25462,
0.93575
],
[
-3.02149,
-4.2673,
-0.17528
],
[
-1.30155,
2.33482,
-0.26486
],
[
-0.74973,
0.03688,
-1.14978
],
[
-0.17038,
2.32569,
0.15242
],
[
-0.2706,
-2.28155,
-0.02138
],
[
-3.10202,
-0.37026,
-0.84649
],
[
1.084,
2.26565,
1.04959
],
[
-2.45737,
-0.22116,
-1.07749
],
[
-1.05291,
1.10286,
0.17199
],
[
1.59678,
-0.48211,
-0.60343
],
[
0.81989,
0.29536,
-0.8105
],
[
-0.28738,
-0.60958,
-0.03311
],
[
0.15665,
2.31038,
-0.77346
],
[
0.72646,
-0.8673,
0.08118
],
[
-2.20592,
0.76848,
-0.03132
],
[
0.33713,
-0.89304,
-0.3834
],
[
3.00782,
-0.48875,
-2.61283
],
[
-0.0233,
0.0896,
0.42829
],
[
0.11755,
-0.1035,
0.30172
],
[
0.2632,
-4.09123,
0.00961
],
[
1.39235,
4.33618,
-1.4192
],
[
0.78629,
5.05901,
1.51915
],
[
-1.22697,
-0.60326,
-0.9947
],
[
0.04657,
1.41519,
-0.39046
],
[
-0.07181,
-0.05898,
-0.33267
],
[
0.29673,
-1.15496,
-0.0329
],
[
1.06544,
0.18478,
0.56491
],
[
2.83745,
0.81945,
0.06249
],
[
0.43318,
-0.12668,
-0.14691
],
[
-0.12001,
-0.80986,
0.39987
],
[
1.76411,
-2.61875,
1.4523
],
[
0.04363,
-0.00281,
1.11826
],
[
0.0325,
-0.52088,
-0.27796
],
[
0.39491,
-0.58615,
0.0551
],
[
-1.9665,
-0.82231,
0.894
],
[
0.1312,
1.34655,
-2.31846
],
[
-0.66822,
0.69738,
0.40908
],
[
0.00389,
-0.60236,
0.22104
],
[
-0.3711,
0.79161,
-0.34632
],
[
-0.10646,
0.12259,
0.03574
],
[
-0.29576,
2.59994,
0.70431
],
[
1.57424,
-1.46974,
0.52791
],
[
-0.75403,
0.68899,
1.15226
],
[
0.24996,
-0.96901,
-0.23521
],
[
0.58317,
-2.54323,
-0.36947
],
[
0.25914,
0.49238,
0.07489
]
]
| null | [
[
0.4182833213354613,
-0.0016107024958329716,
-0.003838029113370865
],
[
-0.0016107024958329716,
0.7499583162259176,
0.007198176166987591
],
[
-0.003838029113370865,
0.007198176166987591,
0.21688280735944504
]
]
| true | null | null | -70,608.611875 | null | 1.986215 | 5.588915 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:03:56 | 6590879526910627803985142974492191488508761897687975144051011062911116977942064375078367808496884520662116811572169161289744950903286606826492529319249977 | PO_6590879526910627803985142 | {"config-type": "cryst", "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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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_rs_anti", "hash": "9545917685873755232706076819414589124029353635790581010898585223717593585140015633847016046926148245266444675016752871479267579174556784556962829062253352", "id": "MD_9545917685873755232706076"} | MD_9545917685873755232706076 | null | [
"main_gst_gap_22_pbesol_cryst_conv_rs_anti",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_rs_anti",
"refitted_gst_gap_22_pbe_cryst_conv_rs_anti"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 12077647090919143950883094783667334211799897996349279707426024201762094240784413340474561999654649275086032756442529429794257207770140252046742520743579991 | CO_1207764709091914395088309 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb6Te9 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 15 | [
[
4.461575,
0,
0
],
[
-2.28124,
3.951224,
0
],
[
0.780642,
-1.888891,
32.525908
]
]
| [
[
0.10008109,
-0.82448681,
12.82314407
],
[
0.59760675,
-1.09333388,
19.57945821
],
[
2.82233208,
-0.29892357,
24.01901697
],
[
2.86672772,
-0.60797174,
30.62737075
],
[
-0.13424409,
2.50244843,
2.19403512
],
[
0.09940925,
2.08708361,
8.63823065
],
[
0.51470834,
-1.35846632,
25.58904255
],
[
0.39360172,
-0.52783743,
6.9528682
],
[
2.37708821,
1.33524259,
4.02260915
],
[
2.79346547,
0.26336211,
17.69357354
],
[
0.37493343,
1.7416838,
14.91966653
],
[
0.62481047,
0.86118435,
28.74236428
],
[
-0.00593067,
0.1436273,
-0.22514434
],
[
2.65180871,
0.39511959,
11.06697272
],
[
0.67814281,
1.49551628,
21.41349658
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9542206174848474401917154194468866649032754945277794974520204185734131402727621406097822434853223261719958889249222601443792358615507303649149487076804847 | 1 | CASTEP | PBEsol | null | [
[
0.32967,
-0.14524,
1.67744
],
[
-0.0017,
-0.11494,
-0.67373
],
[
-0.23446,
0.15843,
-0.80126
],
[
0.17147,
0.17774,
-1.30294
],
[
0.18392,
0.03142,
0.15164
],
[
0.11378,
0.04446,
0.32499
],
[
0.29423,
-0.26537,
0.02959
],
[
-0.17708,
-0.12342,
0.50115
],
[
-0.29296,
-0.13315,
-0.99354
],
[
0.18047,
0.02389,
0.76075
],
[
0.04221,
-0.06079,
-1.31053
],
[
0.22784,
0.10027,
0.90805
],
[
-0.29371,
-0.25456,
1.14659
],
[
-0.34365,
0.40699,
-0.95684
],
[
-0.20005,
0.15428,
0.53863
]
]
| null | [
[
-0.09712486291294664,
0.0033938453218915494,
-0.00406963460540055
],
[
0.0033938453218915494,
-0.11910052345222764,
-0.004236806119837694
],
[
-0.00406963460540055,
-0.004236806119837694,
-0.13328323054231006
]
]
| true | null | null | -19,413.511394 | null | 0.872476 | 1.715687 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:38:36 | 11693272170332768857286756119920414759158299494740594658642396024498973834195868615326623823178490479028815165405292283026609372861362178841152526267922086 | PO_1169327217033276885728675 | {"config-type": "cryst", "masses": [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], "sub-config": "conv_hex", "hash": "1867299584880752190154480917848328645830387837128504546820673793588381302748653972765633595421703139018408419208992678070013215600954406901262905491680318", "id": "MD_1867299584880752190154480"} | MD_1867299584880752190154480 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12133702059140568733933631437867778518573972729707320223877968879747901923252841222118496678962016224328827074353194661431826390178408322617612684187358752 | CO_1213370205914056873393363 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb6Te9 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 15 | [
[
4.236434,
0,
0
],
[
-2.191142,
3.795169,
0
],
[
0,
-0.43881,
30.78668
]
]
| [
[
-0.17566383,
-0.41289511,
12.12391773
],
[
-0.41916884,
-0.07900951,
18.54109331
],
[
2.16314333,
0.93364409,
22.55293637
],
[
1.92853814,
0.875479,
28.74499974
],
[
0.06679997,
2.3751879,
2.01668147
],
[
-0.12652782,
2.23770123,
7.94345603
],
[
-0.01965064,
-0.4241449,
24.39782817
],
[
-0.09944389,
-0.12942264,
6.67476773
],
[
2.18488933,
1.07630761,
3.77955756
],
[
2.3048336,
1.22603459,
16.90173339
],
[
-0.16833102,
2.05854059,
13.94765908
],
[
-0.2807374,
2.27765931,
27.05539596
],
[
-0.231741,
-0.24531771,
-0.13780118
],
[
2.29849292,
1.02257707,
10.11927385
],
[
0.07269784,
2.21669846,
20.51953773
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3603379310788049193791909929959634785136352482944009926413577669949629207884485350671884337996372944984937037791032409505325587690550992874423072568878217 | 1 | CASTEP | PBEsol | null | [
[
0.24754,
-0.11105,
0.40193
],
[
1.8459,
-0.65101,
0.99258
],
[
-0.23233,
-0.07146,
0.42073
],
[
-0.15486,
-0.00165,
-0.10925
],
[
-0.15211,
-0.15031,
0.09732
],
[
-0.153,
0.72084,
2.45901
],
[
0.20219,
0.18365,
-0.7055
],
[
0.54384,
-0.72943,
-2.2102
],
[
-0.28688,
-0.02557,
-0.39884
],
[
-1.59173,
0.55112,
-1.28165
],
[
0.15273,
0.26154,
-0.53794
],
[
0.27057,
-0.79527,
-0.15096
],
[
0.45311,
0.95771,
0.5786
],
[
-0.73366,
-0.14589,
-0.1085
],
[
-0.4113,
0.00677,
0.55266
]
]
| null | [
[
0.0029521243650329756,
0.0043123827468100175,
0.0010329108967461796
],
[
0.0043123827468100175,
0.003200797383821736,
0.016504051853681333
],
[
0.0010329108967461796,
0.016504051853681333,
-0.006522325364001756
]
]
| true | null | null | -19,415.028456 | null | 1.069002 | 2.567051 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:45:52 | 5166082207055738756070857444913782140098449081583443420493378916261698985097857190266480367653279602745827489427724744446990414384281188332061213229558871 | PO_5166082207055738756070857 | {"config-type": "cryst", "masses": [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], "sub-config": "conv_hex", "hash": "1867299584880752190154480917848328645830387837128504546820673793588381302748653972765633595421703139018408419208992678070013215600954406901262905491680318", "id": "MD_1867299584880752190154480"} | MD_1867299584880752190154480 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12136303374209893777891365621540211493809484656451279839613859318379584318945049781627176854270128767605255556051003046636482484328021367890527902195135280 | CO_1213630337420989377789136 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge27Te27 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
52,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
32,
32,
52,
32,
32,
32,
52,
52,
52,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
32,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 54 | [
[
12.557418,
0,
0
],
[
-6.235079,
10.253008,
0
],
[
0,
0.483207,
10.73483
]
]
| [
[
-2.11426619,
7.95793481,
1.0892632
],
[
0.21579378,
2.45533382,
4.65294765
],
[
8.5652874,
4.34575213,
1.10095343
],
[
0.25497063,
9.26504851,
4.60659466
],
[
4.11101991,
0.54120472,
8.03716722
],
[
2.19993457,
1.34492638,
1.12860635
],
[
-2.05084035,
3.75682232,
8.16967796
],
[
4.08709372,
4.53979153,
0.91397416
],
[
6.31529981,
6.04344306,
4.29823667
],
[
2.31215654,
8.02444365,
1.24546571
],
[
1.97620457,
3.86761581,
8.07286053
],
[
10.37774349,
1.20200793,
1.17822274
],
[
6.23303858,
8.1555551,
1.15403716
],
[
6.16542844,
3.87044713,
8.29885017
],
[
8.57438942,
7.28776526,
8.05856174
],
[
8.2403652,
2.6189848,
4.92110371
],
[
4.20209024,
2.38410319,
4.70618168
],
[
-0.09306169,
0.43312208,
8.3367978
],
[
-4.32256929,
9.23336883,
4.50938004
],
[
-1.90833442,
6.00802262,
4.36847466
],
[
4.18402187,
7.05282693,
8.14486977
],
[
3.91130794,
9.08145764,
4.62435007
],
[
8.47753628,
0.28126237,
8.22422163
],
[
6.36341409,
0.89401156,
1.11658334
],
[
0.13513297,
6.94881126,
8.36128394
],
[
0.05393361,
4.54354047,
0.89885952
],
[
2.1130691,
5.91471147,
4.67054204
],
[
0.19681135,
0.39820002,
2.55827101
],
[
1.78737403,
1.4860825,
6.42338949
],
[
-0.01719507,
2.82852124,
9.69069603
],
[
-1.88287301,
3.51580807,
2.68779747
],
[
-0.00001437,
4.73522344,
5.88523099
],
[
-1.99726177,
6.09800884,
9.52483217
],
[
8.49810999,
6.93698783,
2.16384115
],
[
-1.98675604,
8.12484842,
5.96634337
],
[
-4.42411248,
9.40635242,
9.61834327
],
[
4.03593915,
0.23961363,
2.45137357
],
[
6.29127365,
1.38646472,
6.21202069
],
[
4.38202311,
2.53408612,
9.62396832
],
[
1.86713535,
3.548535,
2.59963231
],
[
4.35441032,
4.74407577,
6.17049837
],
[
1.94482192,
6.19801832,
9.30779537
],
[
0.24238559,
7.04023598,
2.72350151
],
[
2.11054101,
8.19384853,
6.0573962
],
[
0.06255403,
9.37861387,
9.81368497
],
[
8.51309805,
0.17659864,
2.82219754
],
[
10.24143498,
1.45833024,
6.13963573
],
[
8.24867708,
2.69768429,
9.49438819
],
[
6.15098287,
3.42748674,
2.44813166
],
[
8.33520932,
4.51193147,
6.37172276
],
[
6.44013649,
6.14160984,
9.83768805
],
[
4.26459001,
6.76059269,
2.30956647
],
[
6.53568548,
8.38438768,
5.90700123
],
[
4.25131426,
9.48404344,
9.52754808
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8491256606951230086034595793028880262731014721886734203070332651415434769295805945496335260714600172091329023136935091915504136747393732810161502419399539 | 1 | CASTEP | PBEsol | null | [
[
2.05697,
1.33646,
-1.14861
],
[
-1.14652,
-0.36712,
-0.64236
],
[
-0.33191,
0.08314,
-0.31938
],
[
-1.38695,
0.58568,
-0.23542
],
[
0.17019,
-1.29078,
-0.07817
],
[
-0.70386,
0.36779,
-1.71383
],
[
-0.46683,
-0.20732,
-0.53274
],
[
0.18339,
-0.69946,
-0.40355
],
[
0.27157,
-0.54173,
0.83812
],
[
-0.9773,
1.20047,
-1.03468
],
[
0.52917,
-0.86538,
-0.39752
],
[
0.60936,
0.24823,
-0.41287
],
[
0.5005,
0.6053,
-0.87699
],
[
0.38689,
0.49081,
-0.82003
],
[
-0.53997,
-0.40323,
-0.46336
],
[
0.08912,
-1.45722,
-2.3928
],
[
-0.13506,
0.10476,
0.06035
],
[
0.04806,
0.34925,
-0.97796
],
[
2.70692,
1.35187,
-1.5675
],
[
-0.58186,
-0.2337,
0.12404
],
[
1.00559,
0.26109,
-0.37445
],
[
2.14123,
1.32022,
-0.79472
],
[
-0.94332,
0.19105,
-0.36945
],
[
-0.26412,
0.41062,
-0.45849
],
[
-5.94581,
3.835,
-4.41562
],
[
-0.42035,
0.35664,
0.37498
],
[
0.53276,
-0.65472,
-0.43273
],
[
-1.16322,
-1.43394,
0.09485
],
[
1.73338,
-0.90336,
-0.4101
],
[
0.34264,
-0.40622,
0.64362
],
[
-0.43045,
-0.07926,
-0.54482
],
[
-0.02641,
0.87371,
1.27417
],
[
-0.89499,
-0.12939,
1.28427
],
[
-1.87807,
-1.09331,
2.05172
],
[
-0.05575,
0.64438,
0.17111
],
[
1.169,
0.53852,
0.67359
],
[
1.44881,
-1.29439,
0.92649
],
[
-0.70562,
-0.60467,
0.24278
],
[
-1.12094,
0.60072,
1.08375
],
[
1.20712,
0.47288,
0.18468
],
[
-0.28668,
0.49253,
-0.52924
],
[
6.39216,
-2.52586,
4.89999
],
[
-0.78118,
-0.4467,
-0.51755
],
[
-0.80012,
-0.67218,
2.25522
],
[
-0.06315,
0.29993,
-0.4711
],
[
-0.33922,
-0.32517,
-0.51099
],
[
1.10856,
-1.1301,
-0.03073
],
[
0.90323,
-0.47479,
1.02047
],
[
0.17752,
0.10658,
0.14828
],
[
0.02311,
3.6175,
0.42055
],
[
-0.53099,
0.05716,
-0.31012
],
[
0.41337,
-0.13452,
1.81408
],
[
-2.94401,
-1.7526,
2.12065
],
[
-0.28596,
-0.67515,
1.48017
]
]
| null | [
[
0.31000319508687957,
-0.01752619763406583,
0.018142156998916196
],
[
-0.01752619763406583,
0.32841424203929775,
-0.07765831530335186
],
[
0.018142156998916196,
-0.07765831530335186,
0.1809065116601271
]
]
| true | null | null | -83,864.139354 | null | 1.682724 | 8.440947 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:16:10 | 6732751588596997806351012017548970399163463389113173013574602205535774145601320606063629289366790177168254595913032530460800153478524263652811524641682810 | PO_6732751588596997806351012 | {"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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "13235791543569574279385427345369658452407681141389265953886517022488712993886195517946376035610230732619538486345132643668941183458936963654831828295697861", "id": "MD_1323579154356957427938542"} | MD_1323579154356957427938542 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 12138286529967812495889556470403215218483787757220956441232979481099452394097236238110736732768596933557209663095797982260732682551565667096883189454270486 | CO_1213828652996781249588955 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge28Sb56Te112 | GeSb2Te4 | A4B2C | [
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 196 | [
[
18.384421,
0,
0
],
[
0,
18.384421,
0
],
[
0,
0,
18.384421
]
]
| [
[
6.80429483,
15.99089808,
3.69214327
],
[
12.13460031,
5.72775828,
16.72250611
],
[
6.69018272,
8.01117691,
6.8148291
],
[
1.79102868,
17.83610564,
1.54839109
],
[
14.04880461,
7.79080286,
5.50758646
],
[
7.33413384,
11.20370515,
14.86909909
],
[
6.95026713,
13.19470118,
17.63880404
],
[
1.76843422,
4.59002001,
7.43659022
],
[
18.02270752,
6.9066409,
5.38343646
],
[
0.13819569,
10.71539655,
1.89653687
],
[
9.57197748,
0.55377553,
2.74933501
],
[
4.75774108,
13.29910631,
5.29756283
],
[
7.14473753,
10.47189489,
5.78322408
],
[
14.59739573,
13.52909541,
9.21239659
],
[
14.45510032,
4.081176,
14.45809698
],
[
0.61915053,
17.69840633,
6.76116497
],
[
10.76190913,
4.46171513,
13.09630776
],
[
10.03769164,
17.44479324,
18.07059893
],
[
10.65759593,
15.23160311,
13.40090085
],
[
6.89290773,
12.48960348,
9.69443611
],
[
6.81427757,
10.19399598,
11.23100602
],
[
7.9895936,
6.54961544,
2.9767503
],
[
4.39457523,
2.97257703,
3.14689811
],
[
8.80532874,
6.32942523,
17.95429909
],
[
14.11199187,
14.67170556,
14.61899743
],
[
6.07193303,
17.49270304,
0.98268407
],
[
18.42650294,
0.13883915,
16.39270798
],
[
16.32139481,
9.14384109,
3.65684518
],
[
15.3376996,
16.4786,
11.53699632
],
[
16.71939914,
15.68430109,
17.84709953
],
[
14.41279776,
10.17969291,
8.69890133
],
[
15.27129507,
17.50470807,
2.2927763
],
[
2.09637553,
18.03520892,
10.85419893
],
[
11.48520741,
5.5845988,
7.2762413
],
[
7.49512621,
16.74999082,
10.67029956
],
[
11.53569103,
11.41319563,
4.99912853
],
[
7.49630282,
3.44619649,
5.46603767
],
[
4.7515823,
8.04551901,
16.58570763
],
[
10.95479848,
13.7126087,
17.18299909
],
[
9.14113858,
10.47479963,
1.77404147
],
[
16.74440196,
1.71552386,
3.25871216
],
[
5.21170759,
6.47596745,
8.80646858
],
[
1.30542258,
13.89159943,
2.93858424
],
[
5.03957425,
7.72756045,
12.88929918
],
[
17.41749238,
0.78400363,
12.6141947
],
[
11.22789905,
8.71739606,
10.19969516
],
[
3.74635893,
3.67855718,
17.54599948
],
[
18.37269174,
10.99989546,
16.02360396
],
[
14.22970731,
4.8707685,
1.57195992
],
[
-0.16417288,
14.44099946,
14.67080473
],
[
13.78399541,
3.70407476,
10.11360091
],
[
17.16470659,
15.06869875,
6.51635802
],
[
11.51140521,
17.58539729,
10.21339155
],
[
17.1299968,
2.8514237,
6.75785578
],
[
18.31979976,
6.82519791,
1.00643674
],
[
14.6993925,
4.25277619,
5.78427199
],
[
4.12217326,
3.23196283,
12.93309087
],
[
10.9902988,
8.92379795,
13.44250479
],
[
2.07451645,
9.8836118,
11.62849559
],
[
15.76539477,
13.80160769,
4.16954991
],
[
18.26859915,
3.32485931,
10.99520744
],
[
1.15430264,
7.31457281,
14.78780318
],
[
7.02209506,
13.75040707,
13.87950248
],
[
11.59840029,
15.84670906,
2.68096335
],
[
13.97559785,
0.28718304,
15.85500044
],
[
4.29643919,
2.24477457,
8.61345054
],
[
0.7684688,
14.48699729,
10.09830507
],
[
14.47330089,
12.11369723,
1.92455473
],
[
7.9932521,
1.63455887,
10.15119705
],
[
12.30779994,
14.78629566,
7.13832137
],
[
6.76362849,
4.6113827,
14.63089215
],
[
7.37360519,
18.07699671,
15.08289152
],
[
17.37890348,
7.3576659,
10.77670859
],
[
3.77285088,
17.13889486,
4.80239684
],
[
4.51701547,
14.45329864,
10.48959909
],
[
10.00939801,
0.32989005,
6.58178818
],
[
18.29830837,
4.47101765,
14.77120205
],
[
2.94485332,
10.09199922,
5.39847492
],
[
10.61450285,
2.61435659,
18.02599833
],
[
11.60910002,
8.77826688,
0.62128312
],
[
15.43780277,
7.46449777,
14.33199823
],
[
13.64660863,
10.72330185,
12.70080371
],
[
3.47963775,
18.41089457,
16.41120271
],
[
3.57183562,
6.62120438,
4.72893269
],
[
10.42670599,
5.87016401,
1.49711694
],
[
14.17810224,
6.09132859,
8.22824177
],
[
9.43975673,
9.23340999,
4.37398468
],
[
9.01807326,
15.10969601,
0.90627842
],
[
4.69804686,
12.4209009,
12.53900242
],
[
10.87899951,
1.87925551,
9.58530619
],
[
9.06839142,
11.41929926,
16.97999831
],
[
12.7486032,
6.28728814,
14.02089706
],
[
6.88082917,
3.94601374,
2.58343399
],
[
9.43596954,
17.88579873,
12.44849592
],
[
10.28310527,
8.00242593,
16.57870317
],
[
17.61679789,
17.38980544,
10.04050445
],
[
0.31446552,
9.74383505,
9.09530622
],
[
1.06151647,
2.52015482,
17.29330561
],
[
13.49409148,
3.30061026,
16.96729468
],
[
14.01650318,
9.71614811,
15.85099263
],
[
9.19467401,
11.2681977,
12.73569734
],
[
4.80489712,
0.88993467,
11.52469715
],
[
13.64679248,
9.5411652,
3.56374647
],
[
6.61561551,
4.04598822,
18.03739667
],
[
5.95090839,
0.49636098,
3.83614844
],
[
14.01449928,
12.50019291,
6.17172367
],
[
4.87141195,
11.55560136,
7.12504782
],
[
10.34989587,
2.48592302,
4.58524006
],
[
17.5598981,
9.37039231,
13.46109144
],
[
15.85389737,
6.34501522,
3.57689133
],
[
16.16010829,
8.86767032,
6.67839831
],
[
1.34853405,
1.90617031,
8.26602175
],
[
12.76959821,
2.3548421,
13.09869773
],
[
6.20591869,
5.27377339,
11.56089607
],
[
16.06270763,
13.08020301,
15.92570692
],
[
9.66834862,
16.21759637,
8.51362314
],
[
16.06360846,
2.08808415,
9.65141657
],
[
7.15690802,
7.98396797,
14.8672055
],
[
14.29989903,
7.2770686,
18.18360797
],
[
17.25409164,
12.90499947,
8.19673087
],
[
5.456202,
8.89210321,
4.11132645
],
[
1.74765983,
16.514707,
17.53629251
],
[
2.4356784,
7.55163992,
7.12912916
],
[
11.99550378,
0.26629834,
1.50333087
],
[
2.00921499,
7.05312796,
11.91970482
],
[
2.54947797,
16.55009701,
8.42127819
],
[
17.66880741,
12.93880842,
12.04490272
],
[
12.63989612,
11.19600208,
17.96459436
],
[
4.92742929,
6.88577458,
1.03406853
],
[
5.83824865,
15.49409587,
6.2526335
],
[
1.52035485,
8.46556626,
17.42920325
],
[
17.61799287,
16.00650645,
2.11082568
],
[
1.00559106,
8.11949792,
3.43187502
],
[
7.41859187,
8.45128156,
0.76262255
],
[
7.97069442,
0.89087227,
18.3789976
],
[
6.98729335,
3.99787619,
8.68228181
],
[
4.01050629,
1.1012452,
0.67404641
],
[
2.62834713,
5.06437484,
1.42126282
],
[
6.22329197,
11.62430394,
1.57271368
],
[
3.78656566,
15.70649108,
2.28246264
],
[
1.56940448,
14.92759832,
5.68981284
],
[
9.5840009,
16.65610158,
4.55293863
],
[
12.01149823,
11.74650518,
10.35680842
],
[
9.85485857,
4.41876913,
15.93100163
],
[
16.25600143,
9.89723466,
0.75539747
],
[
2.92906111,
12.64270894,
9.32123237
],
[
16.60059901,
2.22743806,
15.19249944
],
[
11.17419816,
5.67155711,
10.38390705
],
[
12.84280498,
2.88769616,
7.60129624
],
[
3.59308801,
9.6472433,
14.27419761
],
[
14.4393081,
16.33709511,
8.73054092
],
[
5.49729118,
1.99829464,
15.30889121
],
[
17.76269665,
5.36900469,
8.5254627
],
[
7.20003787,
12.59489106,
4.12779889
],
[
9.12775472,
6.63148127,
12.78779879
],
[
11.52539575,
12.66539532,
2.35443764
],
[
8.78470142,
11.44360346,
7.91197457
],
[
2.41551069,
15.49860005,
12.3344022
],
[
14.03049373,
2.46068121,
3.34260027
],
[
0.67930436,
4.38027215,
4.68824797
],
[
14.2334945,
14.96960672,
0.61968368
],
[
16.18439411,
-0.12161294,
5.99846888
],
[
3.18730707,
4.5028227,
9.99202474
],
[
8.5307758,
8.78383736,
8.90725197
],
[
12.16440146,
5.79175445,
4.68418501
],
[
5.57240993,
16.40469462,
16.77999419
],
[
8.51698749,
6.09658654,
5.74277836
],
[
12.67949617,
16.08460347,
16.77639085
],
[
3.8161278,
5.68313929,
15.10609266
],
[
9.30382232,
15.68979803,
15.80589565
],
[
5.77938174,
16.38759711,
13.22209397
],
[
2.31173063,
12.20300874,
14.86430076
],
[
11.87400114,
12.87209136,
14.62120356
],
[
16.42250913,
16.78319308,
14.55169206
],
[
4.49300542,
9.05907052,
10.20809684
],
[
16.88859097,
6.22866022,
16.47319498
],
[
12.72979594,
17.03219168,
13.3751075
],
[
16.81770064,
3.95075692,
1.1195377
],
[
16.16999911,
0.23579858,
18.2028013
],
[
10.89879953,
0.63126586,
15.92210357
],
[
14.51810373,
8.40377622,
10.96400907
],
[
17.84719145,
11.81520777,
4.41444879
],
[
12.11840364,
8.98586376,
7.29628032
],
[
5.03808512,
11.07019749,
17.14810546
],
[
4.61803786,
3.99544945,
5.96903543
],
[
9.79354653,
13.6457078,
6.01376472
],
[
8.54053793,
14.01760625,
11.35120336
],
[
13.65109443,
16.19680359,
4.54060268
],
[
3.4539731,
11.87769641,
3.17600065
],
[
16.35470738,
5.09969131,
12.50519347
],
[
1.53011698,
0.66152662,
4.25560739
],
[
14.9321025,
13.58049826,
11.92159841
],
[
0.55465798,
12.69749451,
18.31259307
],
[
8.07791236,
2.57106128,
13.01150043
],
[
7.37867929,
0.79792064,
7.08785613
],
[
1.67961909,
0.92048958,
13.82900047
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9088333699884625606523155706817909349895822085302342671602089901846710608253382650092671002686262324198957341733665397736593745182376993976896664391687736 | 1 | CASTEP | PBEsol | null | [
[
0.2415,
-0.03783,
0.01954
],
[
0.27583,
0.82407,
-0.09815
],
[
0.14865,
-0.27043,
-0.25382
],
[
0.11051,
-0.09149,
0.67634
],
[
-0.48387,
-0.73625,
0.16951
],
[
-0.11429,
-0.84065,
0.13318
],
[
0.21524,
-0.41819,
0.23783
],
[
0.13916,
0.19679,
-0.21114
],
[
0.14682,
-0.83707,
0.55809
],
[
0.46427,
0.39101,
-0.31419
],
[
-0.29081,
0.09759,
0.24762
],
[
-0.16099,
0.44147,
-1.2396
],
[
0.19414,
-0.39041,
0.40304
],
[
-0.20171,
-0.16197,
-0.8239
],
[
-0.36834,
-0.68898,
-0.264
],
[
-0.35944,
0.75057,
-0.52306
],
[
0.24066,
-0.6722,
-0.14021
],
[
0.08994,
-0.02252,
-0.00072
],
[
-0.22756,
-0.02415,
0.14345
],
[
-0.42707,
-0.33164,
0.17766
],
[
0.46208,
0.69047,
-0.14042
],
[
0.24245,
0.32026,
-0.05357
],
[
-0.32447,
-0.11086,
0.35946
],
[
-1.06102,
-0.27328,
-0.45766
],
[
-0.38857,
0.14255,
0.28102
],
[
-0.09837,
0.07229,
0.20185
],
[
-0.03455,
0.10039,
-0.54441
],
[
0.17019,
0.23098,
-0.28247
],
[
-0.20044,
0.39122,
0.24535
],
[
0.61374,
-0.17444,
-0.84652
],
[
-0.05497,
0.42177,
-0.47048
],
[
-0.39966,
0.93852,
0.80885
],
[
-0.02943,
0.04597,
0.26124
],
[
-0.42842,
0.01265,
0.859
],
[
-0.06273,
-0.26456,
0.36306
],
[
-0.22108,
-0.19234,
0.03449
],
[
0.20619,
-0.37464,
0.13701
],
[
-0.16288,
0.3676,
0.67048
],
[
-0.58784,
-0.32598,
0.50722
],
[
0.44335,
0.16192,
0.06514
],
[
-0.05745,
-0.40653,
0.41062
],
[
0.03449,
0.01349,
0.07873
],
[
0.35651,
-0.46089,
0.23281
],
[
0.39949,
-0.70646,
-0.67818
],
[
0.10892,
0.62677,
0.19453
],
[
0.08059,
-0.03143,
0.69294
],
[
0.07886,
0.15485,
-0.42281
],
[
0.09013,
-0.2776,
0.42158
],
[
-0.41951,
0.03215,
-0.36795
],
[
0.15674,
-0.27722,
-0.37733
],
[
-0.0044,
0.85186,
0.56576
],
[
-0.18544,
0.77315,
-0.20506
],
[
-0.12023,
-0.23449,
0.4268
],
[
-0.16908,
-0.32706,
-0.22763
],
[
0.02401,
0.08924,
-0.15898
],
[
-0.12521,
-0.07153,
-0.22838
],
[
-0.18098,
0.22421,
-0.17222
],
[
-0.01694,
0.05603,
-0.56422
],
[
-0.73478,
0.17939,
-0.75889
],
[
-0.03157,
0.36572,
0.08698
],
[
-0.18199,
-0.29367,
-0.18592
],
[
0.04759,
0.31634,
-0.34868
],
[
-0.1669,
0.46491,
-0.35991
],
[
-0.03252,
-0.49444,
-0.77173
],
[
0.03932,
0.33156,
-0.12101
],
[
0.29379,
0.14014,
0.26521
],
[
-0.00154,
0.40495,
-0.34226
],
[
-0.22031,
-0.51748,
-0.28848
],
[
-0.10389,
-0.01568,
-0.10104
],
[
-0.31697,
-0.26511,
-0.25211
],
[
0.32539,
0.44777,
0.14072
],
[
0.12766,
-0.2133,
0.23441
],
[
1.00515,
0.8917,
-0.21599
],
[
-0.38536,
0.34422,
-0.05789
],
[
0.82154,
0.55845,
0.17095
],
[
0.58423,
0.24962,
0.27276
],
[
0.60385,
-0.42314,
-0.24195
],
[
0.34372,
0.05432,
-0.13627
],
[
0.48276,
-0.18212,
-0.43063
],
[
-0.09191,
-0.44838,
0.49846
],
[
-0.08919,
0.93996,
0.05576
],
[
-0.42649,
-0.15074,
-0.04862
],
[
0.09146,
0.03862,
-0.20036
],
[
-0.2228,
-0.47036,
-0.33073
],
[
0.37615,
-0.38797,
0.91232
],
[
0.51225,
0.05146,
0.03831
],
[
-0.11567,
0.00372,
-0.21985
],
[
-0.30521,
-0.17496,
0.28377
],
[
0.97963,
-0.10471,
-0.02199
],
[
-1.05246,
-0.1803,
0.4234
],
[
-0.38051,
0.29084,
0.06957
],
[
-0.37254,
-0.00939,
0.23283
],
[
0.28927,
-0.28188,
0.18493
],
[
0.20891,
-0.2539,
-0.46149
],
[
0.60868,
0.80846,
-0.04242
],
[
0.41987,
-0.1331,
-0.03511
],
[
-0.05787,
-0.41754,
0.68791
],
[
-0.26925,
0.20754,
0.11295
],
[
-0.06439,
-0.19802,
0.93841
],
[
0.37832,
-0.38754,
-0.61076
],
[
0.25413,
-0.74102,
0.23293
],
[
0.48952,
-0.09307,
-0.67064
],
[
-0.5671,
0.64055,
-0.68596
],
[
0.45107,
0.42146,
-0.60178
],
[
0.11645,
-0.17597,
-0.15204
],
[
0.21347,
0.30178,
0.26998
],
[
0.28241,
-1.17488,
0.95533
],
[
-0.12886,
0.13318,
0.07519
],
[
0.42535,
-0.2583,
-0.1819
],
[
0.15853,
0.46787,
0.41665
],
[
0.71574,
0.55334,
0.54314
],
[
-0.0659,
-0.49195,
0.12635
],
[
0.55376,
0.11072,
0.10374
],
[
0.15102,
-0.14998,
0.18173
],
[
0.05824,
-0.37443,
-0.22334
],
[
0.24547,
-0.01656,
0.08461
],
[
0.04852,
-0.28856,
-0.28584
],
[
0.55464,
0.0209,
0.36225
],
[
-0.39883,
0.08797,
-0.23054
],
[
-0.08777,
-0.59823,
0.43003
],
[
-0.67081,
-0.44997,
0.14686
],
[
-0.74236,
-0.76793,
-0.55996
],
[
-0.09773,
-0.16625,
0.01108
],
[
-0.17134,
-0.1962,
-0.07207
],
[
-0.38114,
-0.4406,
-0.41005
],
[
0.83007,
-0.34442,
0.28004
],
[
0.39622,
-0.255,
0.84017
],
[
0.47263,
0.29998,
-0.19168
],
[
-0.44309,
0.08888,
-0.02109
],
[
0.78147,
0.76916,
0.31184
],
[
0.18314,
0.46789,
0.46744
],
[
0.59121,
-0.14498,
0.81314
],
[
0.57607,
0.39882,
-0.39703
],
[
-0.15345,
-0.41327,
-0.53237
],
[
0.23036,
0.02414,
-0.24456
],
[
0.1382,
-0.20685,
0.14384
],
[
0.39012,
-0.32115,
0.38211
],
[
0.0643,
-0.05266,
0.26841
],
[
-0.04985,
0.04447,
-0.75922
],
[
-0.30442,
0.31665,
-0.04422
],
[
0.1323,
-0.25419,
-0.22506
],
[
-0.65498,
0.08707,
-0.16563
],
[
0.31168,
-0.23283,
0.14774
],
[
-0.69658,
-0.23664,
-0.1794
],
[
0.12204,
-0.32794,
0.27919
],
[
-1.33314,
-0.73945,
-0.11805
],
[
-0.64009,
-0.51616,
-0.24264
],
[
-0.30043,
-0.06664,
0.64858
],
[
0.25557,
-0.38623,
-1.35191
],
[
-0.3472,
0.11687,
0.42107
],
[
-0.02665,
-0.0912,
0.02835
],
[
-0.32389,
0.22114,
0.12059
],
[
-0.26142,
0.23792,
-0.19461
],
[
0.17968,
0.97865,
-0.05554
],
[
-0.45246,
0.96884,
-0.30377
],
[
-0.12492,
0.34407,
0.46712
],
[
0.46856,
0.59414,
0.10781
],
[
-0.13642,
0.43573,
0.00995
],
[
-0.19813,
-0.20357,
0.74549
],
[
0.00895,
-0.00292,
0.62323
],
[
-0.61013,
-0.25266,
0.22794
],
[
0.31731,
0.78777,
-0.26001
],
[
-0.23733,
-0.22531,
-0.05059
],
[
-0.43079,
-0.36304,
0.77969
],
[
0.19067,
0.07939,
-1.12809
],
[
0.09395,
0.11872,
-0.01226
],
[
0.01731,
0.70927,
0.33267
],
[
0.64764,
0.22753,
0.00229
],
[
-0.36644,
-0.09676,
0.06456
],
[
-0.46778,
-0.29416,
-0.76656
],
[
0.15578,
0.29384,
-0.11326
],
[
-1.05726,
0.61711,
0.11452
],
[
0.48879,
0.1026,
-0.80866
],
[
0.02358,
-0.03165,
0.00786
],
[
-0.22674,
0.04303,
-0.58895
],
[
-0.53838,
-0.08446,
0.39182
],
[
0.2439,
-0.08403,
0.02999
],
[
0.52981,
-0.28739,
-0.46256
],
[
-0.12684,
0.05189,
-0.76856
],
[
0.00953,
0.37071,
-0.08124
],
[
-0.44455,
-0.01511,
0.09497
],
[
0.17747,
-0.24256,
-0.42582
],
[
0.0549,
-0.04677,
0.06813
],
[
0.25332,
0.4034,
0.28777
],
[
-0.44702,
0.13671,
-0.24942
],
[
0.32362,
-0.24935,
0.04658
],
[
-0.03099,
0.28314,
-0.22388
],
[
0.27221,
0.0939,
0.86848
],
[
-0.79493,
0.01878,
-0.49242
],
[
0.25305,
-0.23529,
-0.14689
],
[
0.13216,
-0.06281,
0.28192
],
[
-0.29057,
-0.00768,
0.56292
],
[
0.10307,
0.32451,
0.73898
],
[
0.76745,
0.03213,
-0.14048
],
[
-0.46955,
-0.28727,
0.40866
],
[
-0.29025,
-0.25303,
-0.07787
]
]
| null | [
[
0.04507752640674111,
0.03843797000733341,
0.025395111065597067
],
[
0.03843797000733341,
0.040205758857997834,
-0.005623374337913903
],
[
0.025395111065597067,
-0.005623374337913903,
-0.027955657479718423
]
]
| true | null | null | -268,161.49347 | null | 0.631544 | 1.540375 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:23:03 | 1606817661824140100100350158493488295564451299697286088501087611067585058136666972279825207100709696839578772778837134626445728657354753333071394540712597 | PO_1606817661824140100100350 | {"config-type": "iter_1", "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": "935700417292340009310103536654927457374211835009103279448030707833878513796466300230442293359751966225024632140365445888049074405423344631533949549140022", "id": "MD_9357004172923400093101035"} | MD_9357004172923400093101035 | null | [
"main_gst_gap_22_pbesol_iter_1_standard_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_1_standard_iter",
"refitted_gst_gap_22_pbe_iter_1_standard_iter"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 12142633360203927302787032958217196053786969720913259708152100354499764224249032528306620785628230122519857585635016879564388772933325119213670699451673018 | CO_1214263336020392730278703 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb72Te108 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 180 | [
[
18.6,
0,
0
],
[
0,
18.6,
0
],
[
0,
0,
18.6
]
]
| [
[
10.2959556,
1.7685066,
11.2597146
],
[
12.634329,
8.5978314,
14.6257008
],
[
-1.113861,
9.061734,
6.0596196
],
[
7.1768844,
-17.3586174,
6.425928
],
[
25.8047472,
7.0683348,
17.2222236
],
[
23.9895732,
9.0746796,
6.4922556
],
[
10.2817452,
10.6670814,
7.6052424
],
[
17.9957418,
35.9607192,
10.2773742
],
[
11.7498432,
-0.153264,
15.0112602
],
[
19.4655138,
19.6150764,
1.7056758
],
[
-0.3086484,
10.09794,
-4.2415254
],
[
-0.525543,
13.119231,
7.3596108
],
[
3.8288844,
9.3445656,
-4.4175558
],
[
-2.8028712,
15.2928084,
13.8370608
],
[
21.9767184,
21.2672028,
3.6412848
],
[
-2.5659258,
25.7500074,
9.9836058
],
[
14.5516542,
20.5130286,
11.667966
],
[
14.6599806,
21.571908,
4.6687116
],
[
2.9561352,
18.8793348,
5.372052
],
[
8.82849,
16.6695618,
24.4705692
],
[
31.9937298,
-9.534546,
-8.4039264
],
[
3.6640512,
20.2369488,
13.148154
],
[
30.4143108,
1.6204692,
19.4698662
],
[
8.7605628,
6.4592964,
11.9126304
],
[
30.5375544,
17.4510222,
17.991129
],
[
19.0747464,
4.1236758,
11.2148328
],
[
25.796247,
12.3310002,
10.0411356
],
[
4.7208846,
14.8259112,
18.9312288
],
[
15.1933914,
23.6304072,
1.6092162
],
[
3.497358,
-4.207599,
-4.001325
],
[
5.01921,
31.119846,
6.722226
],
[
1.6842672,
23.1003258,
0.5311788
],
[
25.3047978,
15.822276,
13.4656374
],
[
15.3375414,
9.2676732,
0.853647
],
[
8.301552,
4.8825558,
1.5934434
],
[
-1.485582,
-2.3162766,
3.3188166
],
[
24.2329728,
4.3944732,
14.8259112
],
[
14.2467444,
-6.269874,
13.83375
],
[
1.9297686,
12.9767178,
3.6904632
],
[
9.5246508,
9.8247432,
0.8600454
],
[
19.4294856,
24.028038,
23.2301166
],
[
-4.225362,
8.0808258,
4.6628154
],
[
21.3070626,
22.3619616,
9.4039368
],
[
7.1053302,
15.6009918,
2.1841794
],
[
25.2290028,
9.3122574,
19.5236388
],
[
14.678841,
5.083008,
8.0558088
],
[
10.6595484,
4.0440306,
25.6533618
],
[
17.582952,
3.3260334,
17.993919
],
[
6.5169564,
7.2630396,
-4.806147
],
[
15.247071,
9.7892358,
13.0126902
],
[
13.5091428,
-2.7771474,
20.0567892
],
[
3.1841712,
-1.636986,
13.112442
],
[
-9.0502578,
6.9357168,
4.1395974
],
[
9.8762094,
11.3044848,
-1.6888614
],
[
13.2163788,
16.3090566,
5.883459
],
[
5.8102308,
17.3349582,
5.563725
],
[
-1.4532366,
0.9108792,
22.0338576
],
[
-6.8322636,
12.1333194,
20.0150136
],
[
-0.3458484,
10.6230552,
22.2620982
],
[
12.3538038,
14.4768264,
17.574768
],
[
0.1514598,
11.3355468,
11.2381944
],
[
1.1063652,
0.6834198,
11.8311252
],
[
12.1592106,
12.3851076,
11.1859284
],
[
0.4048104,
19.6812738,
8.4198852
],
[
15.4510944,
22.4516136,
15.6478452
],
[
13.945536,
12.790011,
3.5656014
],
[
21.8977056,
9.1394262,
17.7491058
],
[
7.2545952,
12.9284694,
13.212696
],
[
7.2834438,
4.9106604,
6.7503306
],
[
19.7920554,
8.6579466,
9.7274652
],
[
20.265909,
21.7087296,
24.947994
],
[
11.745249,
25.1403552,
10.1663136
],
[
13.9542966,
1.6981056,
-1.7105118
],
[
29.9116086,
-1.134786,
11.9520438
],
[
18.8741082,
6.0030756,
8.113878
],
[
35.199384,
-1.7438802,
0.5941398
],
[
19.9415994,
32.160702,
16.473183
],
[
10.693326,
-5.1190176,
9.0539406
],
[
27.6933912,
13.2522954,
18.9589242
],
[
-1.9263834,
20.5404822,
14.1658716
],
[
19.0989636,
17.8485042,
6.2866884
],
[
2.841894,
-2.2685676,
-1.6087884
],
[
8.9825166,
4.5069474,
15.7196226
],
[
19.4281464,
7.1494122,
35.7544266
],
[
14.117679,
18.0862494,
-10.8438744
],
[
22.410582,
2.1246036,
0.5588928
],
[
15.2911344,
14.2255218,
-0.6711252
],
[
11.8308648,
21.1599552,
13.6216542
],
[
14.5510776,
5.0379216,
12.7198518
],
[
14.3055576,
11.9574006,
27.5700546
],
[
5.2786428,
12.1703892,
21.3390918
],
[
12.1416708,
22.3806174,
28.5045558
],
[
19.5487302,
3.1059768,
15.5668236
],
[
18.3024744,
3.9683472,
2.4990774
],
[
8.409711,
18.4733898,
13.1196774
],
[
-5.8024746,
8.418639,
-0.955761
],
[
14.372127,
17.587695,
3.6010344
],
[
4.5480534,
14.90325,
3.7974504
],
[
9.8073894,
3.2788638,
4.5270912
],
[
12.9450978,
5.1698328,
3.70977
],
[
21.7021266,
12.5257422,
0.5931354
],
[
9.7419918,
6.7414212,
-0.2260644
],
[
6.0564204,
4.3597098,
-0.692106
],
[
9.7494318,
13.841655,
4.6142694
],
[
-0.2790744,
17.2746942,
-4.923048
],
[
14.6954322,
-0.7967682,
15.6204474
],
[
11.805141,
12.6800106,
6.1973154
],
[
0.8145684,
-3.2565996,
-6.8418426
],
[
-5.6024874,
23.2654008,
-0.4181094
],
[
9.9883302,
16.0613976,
15.76536
],
[
13.252872,
2.4430728,
7.3203462
],
[
3.874566,
5.9310936,
16.5914976
],
[
22.9345254,
15.0320364,
-10.5034944
],
[
-5.9517954,
27.7618578,
2.3906208
],
[
10.448178,
0.1752492,
3.6125292
],
[
8.273931,
7.5899346,
7.0095216
],
[
19.009107,
14.7530178,
20.3907336
],
[
3.0171804,
24.4635756,
21.367866
],
[
21.2764842,
4.3124844,
13.5459522
],
[
16.6749372,
21.9641448,
-8.914701
],
[
21.3465318,
17.3219196,
2.7276156
],
[
-2.6136348,
9.6505542,
16.0873632
],
[
6.3200382,
13.9325346,
-2.303424
],
[
9.9346134,
11.851641,
-4.8146658
],
[
-1.5991908,
4.1115672,
6.1140618
],
[
2.0549838,
-6.615648,
13.6884468
],
[
3.1978422,
19.2582354,
9.7186116
],
[
10.0733136,
10.1351772,
4.221549
],
[
-0.0540888,
18.8679702,
-0.8706474
],
[
-2.0319012,
7.4602182,
21.5321412
],
[
-2.9736192,
-5.1774216,
11.6430048
],
[
24.6398292,
2.9805384,
4.0556184
],
[
19.0492644,
10.8384432,
-1.3134204
],
[
25.785552,
10.622646,
4.4627166
],
[
-3.5053374,
17.8084956,
11.030544
],
[
9.3923862,
18.052788,
26.8756608
],
[
12.5715354,
25.2695322,
6.9934326
],
[
8.2740426,
9.7201926,
9.912033
],
[
9.6743994,
8.5424778,
15.2231514
],
[
-0.5151828,
7.112919,
12.0474432
],
[
21.854535,
9.1892742,
22.7479674
],
[
22.079967,
20.4001824,
16.159494
],
[
10.9629144,
9.1820574,
-6.9722658
],
[
8.8529676,
20.0111076,
15.6423396
],
[
26.701044,
22.4538456,
13.1708646
],
[
8.1450516,
-1.7319576,
-0.480252
],
[
5.503089,
-0.4695012,
15.5153202
],
[
7.9593678,
12.4535556,
7.1747454
],
[
15.5838984,
6.976116,
14.4233328
],
[
23.5119438,
4.6531062,
11.23719
],
[
5.3136852,
9.5914806,
11.9388006
],
[
13.449288,
11.0300418,
-0.8056218
],
[
15.1536246,
10.8546252,
5.455752
],
[
11.4298302,
14.6263332,
-5.3816496
],
[
6.2056296,
18.2964666,
21.3089598
],
[
11.6885004,
5.8858026,
13.7034384
],
[
17.0725308,
15.6759498,
8.0709864
],
[
6.9547632,
6.034398,
9.5075388
],
[
1.7593182,
-5.449149,
9.1759752
],
[
-10.0175508,
2.6301702,
8.8017246
],
[
6.8466786,
7.1357598,
2.7162696
],
[
4.2446316,
6.9043014,
-10.7064762
],
[
10.5851484,
-2.7148932,
2.7545856
],
[
20.149845,
7.4798226,
14.400864
],
[
5.1028542,
14.975325,
11.4307788
],
[
-2.0181372,
6.2454894,
17.8359864
],
[
15.4145268,
19.9938468,
1.0456176
],
[
15.7184136,
14.3296632,
24.0293214
],
[
-14.0117148,
11.5311444,
-2.3141748
],
[
4.5644214,
2.8685106,
7.3507758
],
[
16.8211332,
12.7713552,
15.5011098
],
[
4.0404222,
10.80846,
9.088053
],
[
-2.3464086,
12.269769,
20.5496334
],
[
-9.4081776,
1.5481896,
18.6822864
],
[
1.5746016,
14.6724984,
5.6615424
],
[
2.1120858,
-10.5609126,
25.2134346
],
[
1.6184046,
8.827374,
20.6251122
],
[
7.295199,
10.3132908,
16.0880886
],
[
17.3559018,
10.1034456,
8.8574316
],
[
7.3223364,
15.7999188,
8.2835472
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10115348855814660181448494426985791535579446596301313428345393053967029592982850610653230777945487032269203391901438785558964013352640709007076549032654760 | 1 | CASTEP | PBEsol | null | [
[
0.02948,
-0.12335,
0.6268
],
[
-0.11377,
-0.4932,
-0.24136
],
[
-0.03697,
-0.31702,
-0.13034
],
[
-0.20517,
0.41356,
-0.27625
],
[
-0.59686,
0.29785,
-0.23735
],
[
0.28599,
0.34656,
0.53008
],
[
-0.07253,
-0.212,
0.15238
],
[
-0.43468,
0.10592,
-0.23021
],
[
0.04394,
-0.07283,
-0.19969
],
[
0.72668,
-0.56636,
-0.25353
],
[
0.12341,
0.38863,
0.23134
],
[
0.67802,
0.43641,
-0.24964
],
[
-0.28509,
0.36993,
0.5551
],
[
0.46589,
0.13245,
0.26338
],
[
-0.48071,
0.33308,
-0.71498
],
[
-0.20013,
0.05537,
-0.11226
],
[
0.54736,
0.37327,
0.3836
],
[
-0.03626,
0.08517,
-0.03125
],
[
0.49722,
-0.26106,
-0.54178
],
[
-0.10596,
-0.02703,
-0.13856
],
[
1.02645,
-0.02104,
-0.00503
],
[
0.0345,
-0.00925,
0.15731
],
[
0.09564,
-0.04764,
0.37654
],
[
0.05131,
-0.07402,
0.27394
],
[
0.21693,
0.04456,
0.37386
],
[
-0.622,
-0.13282,
0.55743
],
[
0.06418,
-0.13713,
0.27838
],
[
-0.15853,
0.28128,
-0.82947
],
[
-0.71591,
-0.48402,
-0.22368
],
[
0.22115,
0.64628,
0.56391
],
[
-0.47599,
0.24782,
0.48328
],
[
0.74985,
0.33081,
-0.41489
],
[
0.81787,
0.19993,
0.94847
],
[
-0.29632,
0.20239,
0.08419
],
[
0.10115,
0.07382,
-0.23208
],
[
0.08711,
0.31411,
0.4629
],
[
-0.4896,
0.31892,
-0.32347
],
[
-0.06917,
0.47596,
0.20387
],
[
-0.44184,
-0.97213,
-1.40619
],
[
0.11125,
0.00785,
-0.06448
],
[
0.01648,
0.67675,
0.2385
],
[
-0.20293,
0.07606,
-0.18623
],
[
0.51056,
0.11475,
0.07482
],
[
0.09659,
0.54452,
-0.19314
],
[
-0.1028,
-0.07465,
-0.53169
],
[
0.34769,
-0.13945,
0.08953
],
[
-0.16245,
0.16806,
0.44562
],
[
-0.54978,
-0.42229,
-0.57532
],
[
-0.15728,
0.06067,
0.10801
],
[
0.12661,
-0.64527,
-0.22846
],
[
-0.14525,
-0.12141,
0.09308
],
[
-0.09208,
-0.32192,
-0.2433
],
[
-0.42504,
0.52709,
0.09047
],
[
-0.01113,
-0.12586,
0.18816
],
[
0.4097,
-0.21427,
-0.29047
],
[
0.0673,
0.15962,
-0.324
],
[
-0.50944,
-0.14111,
-0.11008
],
[
-0.20986,
0.02119,
-0.51206
],
[
0.2932,
0.45922,
-0.29992
],
[
0.09922,
-0.4065,
-0.05013
],
[
0.78932,
0.17558,
-0.00239
],
[
0.55681,
0.91564,
0.23292
],
[
0.0752,
0.03025,
-0.07614
],
[
0.28874,
0.12536,
0.25225
],
[
-0.20538,
0.25542,
0.48568
],
[
0.02221,
0.37086,
-0.01443
],
[
-0.52088,
0.19159,
-0.01233
],
[
0.41448,
-0.43075,
-0.07696
],
[
0.00298,
-0.45173,
0.30278
],
[
-0.44381,
0.33429,
0.40399
],
[
0.15578,
0.10243,
-0.01814
],
[
-0.18513,
0.68571,
-0.10665
],
[
-0.64857,
0.20302,
0.14548
],
[
0.05428,
0.10329,
0.33567
],
[
-0.03562,
-0.05826,
0.43781
],
[
-0.34592,
0.15068,
-0.51969
],
[
0.16298,
0.37378,
0.56879
],
[
-0.63795,
-0.4898,
0.33496
],
[
0.02972,
-0.2316,
0.00359
],
[
0.24269,
-0.74106,
-1.09537
],
[
-0.29234,
-0.30459,
-0.14517
],
[
0.51406,
-0.4127,
-0.04586
],
[
0.48903,
0.11823,
0.10273
],
[
-0.20266,
-0.00938,
0.77979
],
[
0.03793,
-0.22605,
-0.10276
],
[
-0.47793,
0.39892,
0.53653
],
[
-0.39977,
-0.23361,
-0.0587
],
[
0.26805,
-0.03909,
-0.31051
],
[
-0.40662,
0.19735,
-0.41173
],
[
-0.46776,
-0.42595,
0.27296
],
[
0.14147,
-0.24661,
-0.39861
],
[
0.46645,
-0.73618,
0.61334
],
[
-0.59875,
0.04628,
0.33634
],
[
-0.24842,
-0.25879,
0.15622
],
[
0.1317,
-0.10349,
-0.2718
],
[
-0.07991,
-1.39225,
-0.18613
],
[
-0.36541,
0.70264,
0.47027
],
[
0.15836,
-0.41999,
0.00685
],
[
-0.37287,
-0.20799,
-0.48954
],
[
0.62265,
-0.11371,
0.10351
],
[
0.17059,
-0.19771,
-0.02399
],
[
0.12466,
-0.33782,
0.42516
],
[
0.24786,
0.21338,
0.59972
],
[
-0.18216,
0.00731,
0.10006
],
[
-0.24162,
-0.65037,
0.2749
],
[
-0.3395,
-0.06469,
-0.08939
],
[
0.71352,
0.33322,
-0.25197
],
[
0.25564,
-0.32023,
0.248
],
[
0.34509,
-0.18051,
0.34674
],
[
-0.10347,
-0.46528,
-0.17081
],
[
0.33563,
-0.09372,
-0.6878
],
[
-0.19533,
0.48656,
0.66663
],
[
0.39635,
-0.51827,
-0.41531
],
[
0.50512,
-0.02048,
0.37818
],
[
0.04036,
-0.06643,
-0.10597
],
[
0.10087,
0.10774,
-0.67758
],
[
0.59791,
-0.40805,
0.06673
],
[
0.32038,
-0.36708,
-0.1699
],
[
0.01055,
0.23644,
-0.66829
],
[
-0.10676,
-0.49219,
0.55807
],
[
-0.39061,
0.31176,
0.15026
],
[
-0.11789,
-0.39653,
0.03616
],
[
0.04278,
0.60975,
0.42791
],
[
-0.13807,
0.73737,
-0.33579
],
[
-0.76131,
0.06183,
-0.00634
],
[
-0.37342,
-1.12589,
-1.00617
],
[
-0.81154,
0.56763,
0.04776
],
[
-0.2634,
-0.70128,
0.10217
],
[
0.19103,
0.1725,
0.19106
],
[
0.10674,
0.31056,
0.02182
],
[
0.06757,
0.21912,
-0.12908
],
[
1.02111,
0.07853,
0.34359
],
[
0.56199,
-0.41908,
-0.20335
],
[
0.08478,
0.07758,
-0.10665
],
[
-0.01647,
-0.19756,
0.1546
],
[
-0.20463,
0.13185,
-0.05838
],
[
-0.71111,
0.29249,
0.25364
],
[
0.06434,
0.27099,
0.06247
],
[
0.00574,
0.06909,
-0.32682
],
[
0.24038,
0.06517,
-0.56875
],
[
0.8725,
0.61272,
0.73916
],
[
0.37043,
-0.54663,
-0.40131
],
[
-0.05899,
0.48102,
0.09032
],
[
0.1577,
-0.09811,
0.25362
],
[
0.40276,
-0.11131,
-0.91119
],
[
0.17327,
-0.17823,
0.04282
],
[
-0.27522,
-0.26095,
-0.43512
],
[
-0.3626,
0.28413,
-0.04727
],
[
-0.06087,
0.50843,
0.2725
],
[
-0.19075,
-0.0511,
-0.03098
],
[
0.57799,
-0.39625,
-0.64927
],
[
0.01001,
1.54609,
-0.15034
],
[
0.0223,
-0.40322,
0.34159
],
[
-0.30238,
0.07171,
0.13319
],
[
0.12565,
-0.58809,
0.46931
],
[
0.22289,
0.20062,
-0.15013
],
[
-0.44967,
0.08315,
-0.06759
],
[
-0.45885,
0.05051,
0.12845
],
[
-0.30485,
-0.13627,
0.83524
],
[
0.03436,
0.15199,
-0.39281
],
[
0.32461,
-0.11987,
0.76124
],
[
0.67598,
-0.96988,
0.56694
],
[
0.11138,
0.55346,
-0.41723
],
[
-0.05013,
0.10844,
-0.27512
],
[
-0.64643,
0.12294,
-0.1659
],
[
0.20385,
0.10654,
0.2945
],
[
0.3723,
0.34034,
0.63199
],
[
-0.42508,
0.24402,
0.10038
],
[
0.07585,
-0.35353,
0.18204
],
[
0.7367,
-0.30348,
-0.61729
],
[
-0.30174,
0.17108,
-0.61627
],
[
0.56615,
0.27751,
-0.6979
],
[
0.39664,
-0.58821,
-0.28986
],
[
-0.39687,
0.20422,
-0.07604
],
[
-0.65426,
0.49968,
1.49278
],
[
-1.10003,
0.27572,
-0.43324
],
[
-0.93235,
0.07036,
-0.70388
],
[
-0.12014,
-0.20191,
-0.19046
],
[
-0.02879,
-0.62449,
0.01485
],
[
-0.1335,
-0.04483,
-0.05819
]
]
| null | [
[
-0.47835028882360253,
0.04584644205885273,
0.012506127475540378
],
[
0.04584644205885273,
-0.5123704450095461,
0.07872926736310837
],
[
0.012506127475540378,
0.07872926736310837,
-0.3832446600236624
]
]
| true | null | null | -232,935.144797 | null | 0.612627 | 1.765681 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:34:59 | 6259572216795853869488916607106049110120378453915935251330543972790452667149485499531547008758591132450521161683778510848373597695415515040421434895423663 | PO_6259572216795853869488916 | {"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"} | MD_7169893568233773972455451 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12168870174080678041079382282405519317258394510353260859398129458870954130318225292995762820962167828548007722368441230789443038659415617232966118525637413 | CO_1216887017408067804107938 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge27Sb54Te108 | GeSb2Te4 | A4B2C | [
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 189 | [
[
18.3,
0,
0
],
[
0,
18.3,
0
],
[
0,
0,
18.3
]
]
| [
[
4.4313999,
6.6167859,
23.4846462
],
[
9.5488851,
21.8534208,
18.2169729
],
[
18.6396846,
5.9199402,
6.3574566
],
[
13.327524,
1.5699387,
13.7354493
],
[
19.9006461,
20.7527124,
-1.0119534
],
[
13.1782875,
31.4909694,
12.4044171
],
[
6.1442433,
1.2093372,
-6.0808338
],
[
37.1054094,
13.5402615,
24.5601372
],
[
11.8097037,
16.4578305,
13.3900917
],
[
20.5881588,
3.5727639,
10.4202579
],
[
13.9134351,
7.3054149,
3.7199508
],
[
13.2520548,
18.5458422,
1.9161564
],
[
8.6895171,
-11.4734412,
10.3576353
],
[
11.6000223,
13.0698234,
20.230833
],
[
25.1487933,
5.5544709,
6.9887151
],
[
-1.9269717,
14.6215536,
2.7520089
],
[
6.6855207,
28.4831631,
7.1392509
],
[
21.3793227,
3.1376631,
7.1982867
],
[
6.7522059,
7.6444956,
15.6473052
],
[
-1.3595436,
12.3247389,
-3.2571255
],
[
7.7529963,
15.5855427,
22.6088631
],
[
15.360288,
10.1135499,
0.7942749
],
[
19.7590956,
17.4068685,
26.9018967
],
[
10.761498,
18.1053978,
21.322062
],
[
19.955601,
7.9546806,
9.6484188
],
[
23.5110348,
-9.9729693,
19.8472284
],
[
-2.2942893,
13.8599076,
10.2230022
],
[
2.656977,
7.6225173,
-3.4325676
],
[
23.4665292,
4.7837481,
10.3495467
],
[
3.0343962,
-2.961672,
1.4617491
],
[
-10.6366737,
15.4365258,
12.6958812
],
[
11.8181766,
15.8983629,
8.8072959
],
[
10.4785251,
31.4251443,
-11.8725459
],
[
26.1058101,
14.0177817,
-0.7076061
],
[
2.0736462,
0.2481297,
12.4422249
],
[
5.5999281,
12.1150026,
-0.1352553
],
[
12.6418779,
21.0738774,
8.4696609
],
[
15.2861364,
26.8403355,
-7.7214837
],
[
11.3552598,
3.3725619,
14.9224056
],
[
14.6265495,
-13.3637214,
-11.185326
],
[
21.3496035,
-6.9547503,
24.2390454
],
[
0.7788114,
0.2079978,
4.3315734
],
[
13.4987937,
17.5047918,
6.7023933
],
[
15.7623756,
1.4602119,
17.1022101
],
[
13.1006406,
16.2034056,
0.3313764
],
[
10.6591827,
9.5844054,
0.7054833
],
[
18.2354925,
10.8540777,
3.3152097
],
[
15.9553308,
18.7651494,
20.988636
],
[
22.6676427,
11.4478029,
13.4330967
],
[
-0.6272325,
5.7688554,
-1.3944783
],
[
4.9476795,
18.9080541,
22.026978
],
[
2.4021129,
9.4888062,
0.5681235
],
[
13.204731,
12.7046652,
9.4015518
],
[
12.5751378,
22.2418749,
2.7396198
],
[
9.2130801,
16.8446376,
7.8400677
],
[
1.5341073,
-6.2188524,
-3.9058239
],
[
4.3032084,
1.2758577,
0.8155944
],
[
17.3756487,
1.921317,
6.8500011
],
[
16.6543542,
10.0374951,
6.7374927
],
[
6.0696891,
11.6387085,
9.4956321
],
[
9.6637176,
7.8557691,
4.0285986
],
[
17.3316921,
15.0038955,
15.2054883
],
[
-4.5035751,
4.2866835,
-7.5363975
],
[
16.3233621,
17.2350498,
13.2278073
],
[
9.152379,
10.6460982,
3.026271
],
[
31.2430776,
18.5389065,
10.1174478
],
[
9.871203,
9.3358548,
30.1902786
],
[
7.2615498,
1.0052739,
-12.4483554
],
[
18.9286965,
-3.275334,
-0.5471151
],
[
22.1420301,
15.1508811,
15.7245861
],
[
-0.7638786,
7.8431238,
14.7949278
],
[
-5.0110341,
25.3437066,
32.091978
],
[
12.808353,
20.1770493,
5.0764749
],
[
24.4718397,
3.6131337,
16.057335
],
[
-10.7048046,
18.3334524,
16.2730188
],
[
5.4601527,
-1.8165861,
9.8233302
],
[
7.8905391,
10.6681497,
-3.7296864
],
[
11.8226784,
10.79517,
-3.3304719
],
[
9.3119001,
2.76696,
9.610794
],
[
2.0327091,
31.2495009,
-8.3218701
],
[
-0.744261,
21.4265001,
13.5533094
],
[
23.8253556,
-5.0352816,
25.245582
],
[
5.106249,
6.1718946,
13.951188
],
[
15.7397019,
16.6572822,
4.9105122
],
[
7.0394976,
3.6551688,
4.3626834
],
[
11.2793514,
23.0657043,
-5.8288428
],
[
12.9096984,
29.5559274,
18.2357853
],
[
10.1076756,
19.469004,
7.0846071
],
[
30.9544134,
13.6661838,
15.1151412
],
[
19.3902957,
3.3995361,
23.1377514
],
[
-7.8584775,
15.9207987,
5.4096264
],
[
19.3462293,
5.9732847,
11.5785381
],
[
13.3624953,
14.9266878,
21.2148606
],
[
5.1410373,
-1.3462944,
13.5336369
],
[
9.2750622,
-2.0093949,
14.9149026
],
[
-3.2392281,
-5.1265437,
-1.5965286
],
[
14.311515,
15.7815357,
11.8069953
],
[
7.9016838,
-0.1978962,
21.4708044
],
[
7.1563797,
9.7352157,
0.3739788
],
[
18.2949858,
24.4709796,
2.8298754
],
[
2.4591357,
12.201342,
2.8409286
],
[
6.5184234,
13.3383942,
14.8525911
],
[
-8.5803576,
5.2910241,
8.2947678
],
[
5.468223,
6.2906067,
17.9402952
],
[
2.8737954,
6.1921161,
26.0048124
],
[
3.3671085,
10.5802914,
8.7211944
],
[
10.4042088,
18.9122448,
-1.2340239
],
[
25.194891,
25.0169601,
3.075315
],
[
0.3752781,
19.8014235,
10.5652122
],
[
16.071975,
6.2188341,
12.5049756
],
[
4.4839941,
9.5770671,
15.9261972
],
[
-1.3201986,
12.5806095,
0.9134994
],
[
15.780273,
12.0123213,
12.4792824
],
[
13.8166098,
10.1550726,
-10.3849389
],
[
16.4006064,
12.9431691,
4.9982058
],
[
3.1518273,
22.1245902,
1.0239948
],
[
11.7037101,
25.2419952,
1.8445485
],
[
22.8610737,
-4.6000893,
-6.8192388
],
[
29.3413233,
19.0304445,
12.5008398
],
[
18.9871833,
15.6151887,
-14.3982387
],
[
20.896404,
12.9755418,
17.4047457
],
[
6.1574193,
16.5982098,
6.9352425
],
[
13.227606,
20.5730613,
-0.0586332
],
[
13.4830191,
-4.4337789,
6.7648146
],
[
18.4538664,
0.8716839,
14.9400651
],
[
-3.3803028,
8.8594143,
15.4670868
],
[
2.9519181,
9.0094743,
11.9048454
],
[
2.2718901,
6.7412259,
-0.6362178
],
[
27.000369,
26.6331795,
6.7150935
],
[
-5.6977782,
23.9118963,
16.3726989
],
[
9.6665358,
12.189447,
12.9045195
],
[
10.2596022,
16.7592498,
0.7001763
],
[
27.1363563,
13.9383414,
2.2059369
],
[
17.9457669,
15.6391068,
10.6842903
],
[
15.9578379,
6.8989536,
5.6206986
],
[
24.0030303,
16.0726887,
-0.2265357
],
[
11.7009468,
29.6956845,
22.5521514
],
[
-0.3256851,
8.5110555,
1.140456
],
[
7.2241629,
20.5289217,
0.2225646
],
[
6.0092625,
21.2751774,
8.2807866
],
[
7.7494278,
12.0072156,
5.3798523
],
[
14.1896187,
17.7431493,
15.1560234
],
[
2.8410018,
0.0926529,
6.3472086
],
[
2.0378514,
17.2033542,
16.6029495
],
[
28.413495,
26.5123446,
14.5257165
],
[
15.5103846,
5.1562812,
1.9090194
],
[
-0.8889774,
15.6405342,
25.8262959
],
[
20.0346021,
18.141705,
1.4785668
],
[
-2.6839146,
21.3274239,
22.996878
],
[
18.6458517,
-8.0861295,
12.2696193
],
[
11.9160816,
5.0145477,
5.5175781
],
[
19.6908366,
4.4462961,
15.2763276
],
[
7.8046938,
20.3247486,
14.2709622
],
[
30.4939305,
26.282094,
-12.5259108
],
[
3.7407945,
18.6382572,
-8.5401708
],
[
26.7423024,
6.2223294,
0.3475719
],
[
17.1002154,
22.4816964,
8.4995448
],
[
24.7814208,
9.5349222,
11.8606509
],
[
9.746946,
11.6763516,
17.074815
],
[
12.909918,
9.8527017,
12.1888065
],
[
-0.94062,
7.729371,
8.4656532
],
[
-3.4782078,
7.254669,
-0.3832752
],
[
10.6192704,
15.1526745,
11.3505018
],
[
1.5856767,
14.9330928,
13.5601353
],
[
-0.5506653,
12.0148284,
8.620947
],
[
5.3069817,
13.1468847,
2.5946655
],
[
-1.9311441,
-1.5184059,
0.5180181
],
[
-10.4825145,
17.9173836,
29.016114
],
[
4.2379689,
21.9096567,
4.417986
],
[
2.7555408,
14.980929,
7.9740054
],
[
17.3536155,
3.166083,
19.2090159
],
[
13.2748383,
6.8671848,
9.3943599
],
[
-3.5087139,
9.9677172,
21.7957941
],
[
2.6948031,
7.2251328,
-14.935179
],
[
7.771827,
4.558896,
11.728653
],
[
3.2668062,
2.7657156,
13.0180893
],
[
-2.761104,
3.9399717,
-2.7885723
],
[
-3.0040914,
1.5645768,
11.9784297
],
[
-2.8656885,
18.4692933,
26.7607854
],
[
5.2732548,
9.3670014,
4.9192047
],
[
22.943991,
34.295481,
22.3414635
],
[
10.471077,
11.188254,
9.2275188
],
[
22.3335945,
1.3902327,
16.079295
],
[
0.9841008,
9.1980924,
23.7768606
],
[
10.0025421,
2.4736293,
2.5926525
],
[
8.8162629,
5.2098453,
15.7741608
],
[
8.6532282,
13.4046585,
8.9762781
],
[
18.4334802,
10.0795302,
16.7847783
],
[
6.0899655,
25.6021941,
27.5938197
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4322931284161999958844182321908029703677115912372851688100351295510967595089932056614084399437809996987575244197734905260331154481318145814942052871716588 | 1 | CASTEP | PBEsol | null | [
[
0.49123,
-0.28926,
0.71136
],
[
0.11139,
-0.02506,
0.0067
],
[
0.08709,
-0.39298,
0.10297
],
[
-0.52995,
0.32326,
0.51113
],
[
0.33892,
0.34003,
-0.04063
],
[
0.20257,
0.19195,
0.22294
],
[
-0.80826,
-0.25945,
0.24696
],
[
-0.22963,
0.30754,
0.32029
],
[
0.04982,
0.2533,
0.10607
],
[
-0.21059,
0.35136,
0.42307
],
[
0.00768,
0.45314,
-0.16632
],
[
0.06113,
0.11046,
-0.2944
],
[
-0.51839,
-0.26778,
-0.06636
],
[
0.11071,
-0.2196,
0.28685
],
[
0.52415,
-0.0736,
0.21479
],
[
-0.00549,
0.31956,
-0.12704
],
[
0.4717,
-0.53765,
-0.71709
],
[
0.17938,
0.06646,
-0.6586
],
[
-0.62931,
-0.11979,
0.35367
],
[
0.37093,
-0.38906,
-0.64459
],
[
-0.10783,
-0.05579,
-0.06459
],
[
-0.09361,
-0.07271,
0.24282
],
[
-0.18228,
-0.16691,
-0.04756
],
[
0.4404,
0.61536,
0.20276
],
[
-0.30523,
-0.48821,
-0.16471
],
[
-0.12943,
-0.18142,
0.03478
],
[
-0.18686,
-0.50878,
0.04707
],
[
0.50937,
-0.18365,
-0.40365
],
[
0.23737,
0.00025,
0.1484
],
[
0.51906,
0.35399,
1.0499
],
[
-0.13929,
0.10018,
0.30137
],
[
0.36663,
0.21828,
0.44865
],
[
-0.03002,
-0.24247,
0.02842
],
[
-0.36261,
-0.04047,
0.06335
],
[
0.26562,
-0.00017,
0.06198
],
[
0.3791,
-0.00071,
0.43464
],
[
-0.41825,
-0.27162,
0.6995
],
[
-0.00767,
-0.17468,
-0.11193
],
[
0.29443,
0.12719,
0.23456
],
[
-0.42558,
-0.21081,
-0.13166
],
[
0.3923,
0.04093,
-0.51097
],
[
-0.09807,
-0.18465,
-0.17966
],
[
0.25918,
0.18604,
-0.8049
],
[
0.25577,
0.22652,
0.25352
],
[
0.84127,
0.13953,
0.3502
],
[
-0.10844,
-0.17466,
-0.26906
],
[
-0.74806,
0.14968,
-0.03956
],
[
0.12791,
-0.32458,
-0.21922
],
[
-0.203,
-0.2999,
-0.19733
],
[
-0.3755,
-0.02591,
-0.01764
],
[
0.18042,
-0.20888,
0.50457
],
[
-0.03018,
-0.4072,
-0.37583
],
[
-0.01964,
-0.52778,
-0.58599
],
[
-0.35987,
-0.09443,
0.11151
],
[
-0.12617,
-0.2389,
0.28719
],
[
0.10441,
-0.09844,
0.01777
],
[
-0.25207,
-0.15876,
0.05957
],
[
0.00437,
-0.02342,
-0.63298
],
[
0.07673,
0.00002,
0.10494
],
[
-0.20143,
0.42255,
0.31992
],
[
0.00459,
-0.12461,
-0.07344
],
[
0.40573,
-0.05246,
-0.11071
],
[
-0.41455,
0.25632,
0.19801
],
[
0.15481,
0.06306,
0.26065
],
[
0.33022,
-0.38852,
-0.28273
],
[
-0.08463,
0.25564,
0.10875
],
[
0.0446,
0.25704,
-0.13853
],
[
-0.38291,
0.1887,
-0.61523
],
[
-1.02228,
-0.15481,
0.16043
],
[
0.37767,
-0.03155,
0.02353
],
[
0.22019,
0.17191,
-0.1723
],
[
-0.13148,
-0.02462,
0.18217
],
[
0.38058,
0.18238,
-0.01611
],
[
-0.05108,
0.25527,
0.21383
],
[
0.18041,
-0.30092,
0.28256
],
[
0.05405,
-0.38053,
-0.26182
],
[
0.13046,
-0.01402,
0.12281
],
[
-0.34433,
0.13737,
0.1131
],
[
0.28183,
0.21444,
-0.12424
],
[
0.21183,
0.17096,
-0.09933
],
[
-0.1705,
0.38766,
-0.04869
],
[
-0.25575,
0.00294,
-0.20571
],
[
-0.29584,
-0.03826,
0.14674
],
[
-0.04593,
0.18551,
0.24264
],
[
0.38832,
-0.06003,
0.27085
],
[
0.45413,
-0.0486,
-0.58934
],
[
0.15734,
-0.164,
0.2361
],
[
-0.12454,
0.21817,
-0.13478
],
[
0.11504,
0.08843,
-0.40749
],
[
-0.34576,
0.30047,
0.59087
],
[
-0.29548,
-0.25809,
-0.4214
],
[
0.26261,
-0.45006,
-0.46387
],
[
-0.26416,
0.01809,
-0.4212
],
[
0.55306,
0.58049,
-0.40263
],
[
-0.19639,
-0.1793,
-0.37222
],
[
-0.54713,
0.498,
0.63504
],
[
-0.56977,
-0.2775,
-0.31496
],
[
-0.29939,
-0.05443,
0.32876
],
[
0.26532,
0.28863,
-0.06858
],
[
0.0543,
-0.04543,
0.31688
],
[
-0.11495,
-0.241,
0.00016
],
[
-0.18885,
-0.05093,
-0.07496
],
[
-0.72978,
-0.05412,
-0.25218
],
[
0.43289,
0.21019,
-0.36885
],
[
0.11948,
-0.17795,
-0.09638
],
[
-0.28508,
0.04391,
0.41746
],
[
-0.08067,
0.14033,
-0.10215
],
[
0.16341,
0.315,
-0.17978
],
[
-0.31617,
0.22182,
-0.11435
],
[
-0.43216,
0.38912,
-0.00059
],
[
0.00036,
0.01963,
0.14708
],
[
-0.00074,
-0.18286,
-0.20489
],
[
0.08477,
0.27251,
-0.00042
],
[
-0.01085,
0.23011,
0.71845
],
[
0.01338,
-0.72295,
0.05968
],
[
-0.19742,
-0.3635,
-0.19775
],
[
-0.12855,
-0.21214,
-0.2457
],
[
0.03763,
-0.43053,
-0.31999
],
[
0.33566,
-0.30128,
-0.21157
],
[
0.23832,
-0.24274,
-0.1997
],
[
-0.00164,
-0.11917,
-0.62721
],
[
0.19483,
0.07937,
0.01422
],
[
0.01732,
-0.41093,
0.42885
],
[
0.04158,
-0.06998,
0.17498
],
[
-0.25392,
-0.34537,
-0.24734
],
[
-0.17401,
0.21153,
0.08135
],
[
0.32272,
0.65601,
0.98536
],
[
0.39919,
0.18443,
0.04283
],
[
-0.44773,
-0.0395,
0.55503
],
[
-0.0784,
-0.29361,
-0.31202
],
[
0.34847,
-0.64441,
0.40416
],
[
-0.52278,
-0.15591,
-0.21735
],
[
-0.09863,
0.29698,
0.08138
],
[
0.491,
-0.01899,
-0.42061
],
[
-0.10058,
0.39179,
-0.30221
],
[
-0.38976,
-0.0314,
-0.09396
],
[
-0.14618,
0.41088,
-0.24714
],
[
-0.05233,
0.08225,
0.29835
],
[
-0.28615,
0.20982,
-0.45094
],
[
0.18621,
0.39391,
-0.09428
],
[
-0.30854,
0.46585,
0.39065
],
[
0.07364,
0.16579,
0.31283
],
[
0.03216,
0.33121,
-0.03723
],
[
0.31789,
-0.04792,
0.25379
],
[
-0.07024,
0.28787,
-0.08597
],
[
-0.13017,
0.29368,
-0.11569
],
[
-0.11728,
0.17817,
0.08627
],
[
0.35719,
0.13208,
0.07588
],
[
-0.39197,
-0.29607,
0.86639
],
[
0.32991,
0.23863,
-0.09221
],
[
0.25237,
-0.31737,
-0.2773
],
[
-0.08504,
-0.07128,
0.18543
],
[
0.2965,
0.0466,
-0.29548
],
[
-0.00037,
-0.12374,
-0.33693
],
[
-0.13187,
0.35985,
0.47795
],
[
-0.24076,
-0.1878,
0.21509
],
[
0.62229,
0.24792,
0.11772
],
[
0.48781,
0.22238,
0.39771
],
[
-0.09768,
-0.17464,
-0.51817
],
[
-0.18661,
0.0149,
-0.12176
],
[
-0.0695,
0.27032,
0.41261
],
[
0.38438,
0.06158,
0.2848
],
[
-0.16075,
-0.31172,
0.16449
],
[
-0.19407,
-0.33026,
0.18659
],
[
0.02719,
0.06154,
-0.18662
],
[
0.15127,
-0.09638,
-0.51894
],
[
-0.30937,
0.2695,
0.15243
],
[
0.47598,
-0.16882,
0.09796
],
[
-0.44089,
0.07531,
0.78914
],
[
0.42342,
-0.47388,
0.19311
],
[
-0.20173,
-0.49739,
-0.23701
],
[
0.24161,
-0.50582,
-0.023
],
[
0.18647,
-0.34524,
-0.35937
],
[
-0.11648,
0.28347,
-0.73681
],
[
-0.14928,
0.09772,
-0.08034
],
[
0.1394,
0.00761,
-0.46015
],
[
0.27995,
-0.0676,
-0.2524
],
[
0.2205,
0.1031,
-0.33065
],
[
0.14348,
-0.10352,
0.03493
],
[
-0.54086,
0.3426,
0.48178
],
[
-0.22211,
0.09381,
-0.37204
],
[
0.29712,
0.67396,
-0.42097
],
[
-0.16417,
0.19164,
0.0274
],
[
-0.12243,
0.11361,
0.09303
],
[
0.44251,
0.23899,
-0.02668
],
[
-0.28103,
0.01831,
0.2656
],
[
0.08203,
-0.1867,
0.23287
],
[
0.14733,
0.07165,
-0.30161
],
[
0.32734,
-0.33501,
-0.16645
]
]
| null | [
[
-0.3826920888529194,
0.04249977666340615,
0.021311245542947672
],
[
0.04249977666340615,
-0.4563546439962265,
-0.013337911753314412
],
[
0.021311245542947672,
-0.013337911753314412,
-0.45494247316155034
]
]
| true | null | null | -258,587.948861 | null | 0.481474 | 1.22696 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:14:10 | 1197629808423861363097481707601966669407824907017509418443909029407659303426549556222228282581076605429434136825090802786294107808663743436242776663686961 | PO_1197629808423861363097481 | {"config-type": "aimd", "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": "disorder", "hash": "8033838607892980577709491580046211376395630924963306477645608199876392881078949947912973252060998933131721714600025174849847750083144652361714845799364030", "id": "MD_8033838607892980577709491"} | MD_8033838607892980577709491 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 12184834372686152739267493443923167472809967910108717640738759332987559150214844198140746588025976238547957589676319325535499594379399849857711948646634555 | CO_1218483437268615273926749 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge12Sb24Te48 | GeSb2Te4 | A4B2C | [
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,
52,
51,
51,
52,
51,
52,
52,
52,
52,
52,
52,
51,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 84 | [
[
8.790196,
0,
0
],
[
-4.314078,
7.736232,
0
],
[
-2.266916,
-1.264136,
43.136469
]
]
| [
[
1.46767804,
0.81351298,
14.47638331
],
[
5.71331417,
0.97984744,
14.37113033
],
[
2.21852074,
3.75893746,
0.26283051
],
[
-0.50497337,
2.30709627,
10.29421637
],
[
-0.80798203,
4.64174383,
14.49450063
],
[
0.63234485,
0.08615896,
32.68113792
],
[
-3.08235134,
3.69150972,
18.46301264
],
[
3.98423497,
2.45361201,
10.1474661
],
[
1.01652407,
5.56365651,
28.61979622
],
[
-0.11202979,
2.50655873,
4.14601858
],
[
3.61757491,
4.60255603,
14.20371769
],
[
4.29090805,
2.51224189,
3.94258699
],
[
3.00068211,
1.63523239,
28.76249166
],
[
4.53263925,
0.20530409,
39.41543091
],
[
-2.27576505,
6.43684856,
3.85122395
],
[
-2.43928761,
6.26719534,
10.44946452
],
[
0.89466431,
3.08645902,
24.50405944
],
[
-0.93021928,
-0.51980753,
18.50916866
],
[
2.69675755,
4.22533072,
32.64386801
],
[
4.84481614,
0.43341434,
32.63998573
],
[
1.91855068,
6.19786069,
4.08010606
],
[
4.67652845,
-0.19599243,
0.09011208
],
[
-1.23961063,
-0.82111656,
24.55094879
],
[
2.90600608,
-0.65676912,
24.93482022
],
[
-1.16606589,
1.64548362,
29.03041227
],
[
-0.18981393,
0.22570259,
0.00323524
],
[
-3.56129603,
2.81233858,
24.70028724
],
[
0.11687124,
0.11835599,
39.40119588
],
[
-1.58971727,
4.30864321,
33.12824742
],
[
3.45121294,
-0.62782677,
18.32484653
],
[
2.45937672,
3.91484604,
39.03306925
],
[
-2.38040496,
3.50923128,
0.01164685
],
[
-2.05649299,
3.63574804,
39.34951839
],
[
1.02560222,
3.34284283,
18.2909844
],
[
-3.4337206,
5.50544598,
29.18087228
],
[
1.74728824,
6.19273031,
10.12119599
],
[
-0.23783263,
-0.17608897,
5.75768334
],
[
-1.89452422,
-0.93844062,
37.12630791
],
[
1.06140896,
0.7151995,
20.40475766
],
[
1.65790584,
1.04280314,
8.55189125
],
[
-2.03061652,
1.56446117,
34.72830846
],
[
-1.06967549,
2.09010513,
22.94907601
],
[
-0.47140731,
-0.24015188,
12.49879189
],
[
-1.55700119,
-0.78728141,
30.83127358
],
[
0.88359834,
0.56680773,
26.70936828
],
[
2.1177197,
1.19935009,
1.98483835
],
[
-2.02547624,
1.2828848,
41.27280099
],
[
-0.63732835,
2.20622403,
16.25895476
],
[
-2.54294686,
3.72561254,
5.80168253
],
[
-3.99940726,
2.70965979,
37.39785198
],
[
-1.11794996,
4.76892666,
20.22116885
],
[
-0.20979416,
4.77898408,
8.63773283
],
[
-4.08449848,
5.2380025,
34.57944451
],
[
-3.33859733,
5.82612041,
22.86634026
],
[
-3.01191625,
3.29773822,
12.43322446
],
[
-3.59561006,
2.84220504,
30.50675792
],
[
-1.41226652,
4.46541134,
26.58664503
],
[
-0.1822261,
4.87811652,
1.86780911
],
[
-4.46928584,
5.24092213,
41.30014951
],
[
-2.93530309,
6.01863401,
16.1553841
],
[
4.05074597,
-0.14273239,
5.73214655
],
[
2.65073715,
-0.90970852,
37.56664499
],
[
5.48469428,
0.6401985,
20.22043553
],
[
5.97912857,
0.99677007,
8.70851977
],
[
2.80322905,
1.50300764,
34.66748604
],
[
3.48014648,
1.86040327,
23.41149896
],
[
3.76823151,
-0.44155215,
12.6039586
],
[
2.87149844,
-0.92726096,
30.55330217
],
[
4.93169806,
0.38960762,
27.09431813
],
[
6.68815036,
1.20920785,
1.81160229
],
[
2.39623389,
1.53312005,
40.89216479
],
[
3.64793673,
2.07847782,
16.05112325
],
[
1.77074518,
3.70233838,
5.74267185
],
[
0.01935778,
2.6863523,
37.24441556
],
[
3.31802479,
4.71291071,
20.33936277
],
[
3.58731586,
4.58792737,
8.77853026
],
[
0.60074435,
5.45629684,
34.36531508
],
[
1.06929235,
5.76546603,
22.90865714
],
[
1.27416201,
3.54035835,
12.27944295
],
[
0.61629882,
2.91499199,
30.33369441
],
[
2.86674657,
4.31223264,
26.91719979
],
[
4.71426317,
5.23975154,
2.0149476
],
[
0.05745768,
5.16039187,
41.28259297
],
[
1.51012519,
6.02635854,
16.46596667
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11732027093802549648164912276995316224440737522349653954610915968773360141559068020704216681605282431998381481746084630855713603728477632216741921370173909 | 1 | CASTEP | PBEsol | null | [
[
0.11143,
-0.03501,
-0.26394
],
[
-0.14359,
0.20112,
-0.28303
],
[
-0.35579,
-0.00129,
0.3752
],
[
0.4023,
-0.16302,
-0.05774
],
[
0.20164,
0.15984,
-0.43616
],
[
0.10883,
-0.07138,
0.61526
],
[
-0.49098,
-0.09208,
0.41749
],
[
-0.3978,
-1.18503,
0.80018
],
[
-0.46079,
-0.20651,
-0.6095
],
[
-0.45803,
-0.19383,
0.46722
],
[
0.23618,
-0.18368,
-0.37223
],
[
-0.13974,
0.11668,
0.98483
],
[
-0.31722,
0.24175,
-0.55964
],
[
0.07525,
-0.50973,
-1.24189
],
[
-0.01965,
0.02665,
1.53622
],
[
-0.36408,
0.43382,
-0.03981
],
[
0.47488,
1.02467,
1.16421
],
[
-0.46174,
-0.19878,
0.96647
],
[
0.31604,
-0.36806,
0.62788
],
[
0.20219,
0.30606,
1.13178
],
[
-0.09629,
0.05916,
0.86645
],
[
-0.79732,
-0.40329,
0.00288
],
[
0.16557,
-0.15429,
-0.4601
],
[
0.31562,
-1.01367,
0.06648
],
[
-1.8415,
-1.07867,
-1.63107
],
[
1.29585,
-1.03997,
-0.0993
],
[
4.31455,
2.67759,
3.15935
],
[
0.03808,
-0.58467,
-1.50088
],
[
-0.96203,
-0.87743,
-0.26929
],
[
0.26415,
0.22045,
0.33804
],
[
0.13361,
0.40421,
-0.76138
],
[
0.377,
1.07855,
0.53275
],
[
0.31489,
0.71815,
-0.79921
],
[
0.382,
0.36339,
0.73612
],
[
-0.72811,
-0.31444,
-1.34773
],
[
-0.29634,
0.00863,
1.42368
],
[
0.1988,
0.253,
-0.85937
],
[
0.0119,
-0.22467,
1.16939
],
[
0.26413,
0.21886,
-0.80745
],
[
0.03222,
-0.26099,
0.91227
],
[
0.58088,
0.04877,
-0.92033
],
[
-1.06933,
-1.05758,
-0.62794
],
[
0.00021,
-0.33519,
-0.22622
],
[
0.08928,
-0.4232,
-0.1611
],
[
-0.21407,
0.05107,
0.39655
],
[
-0.00099,
0.41079,
-0.55941
],
[
0.29908,
0.59448,
0.7079
],
[
-0.43913,
-0.25574,
-0.30457
],
[
0.34882,
-0.04123,
-1.19902
],
[
-0.59874,
-0.17233,
0.74758
],
[
0.22859,
-0.21004,
-1.02429
],
[
-0.88212,
0.0216,
0.2148
],
[
0.38885,
0.75267,
-0.82561
],
[
-0.47707,
0.11226,
0.60854
],
[
-0.05473,
0.22664,
0.70595
],
[
-0.03365,
0.20378,
0.52713
],
[
0.61073,
0.38152,
1.01147
],
[
0.79157,
0.14801,
-0.50391
],
[
0.30754,
0.02588,
-0.18178
],
[
-0.24282,
-0.24148,
0.01874
],
[
0.74015,
0.31543,
-0.60384
],
[
-0.73578,
-0.21069,
0.37715
],
[
0.43753,
0.11377,
-0.91205
],
[
0.10757,
0.48234,
-0.37272
],
[
-0.32799,
-0.04092,
-1.10466
],
[
-4.46407,
-2.26052,
-3.95757
],
[
-0.26061,
-0.16899,
0.23925
],
[
0.26783,
0.29824,
0.83829
],
[
0.76909,
-0.26371,
-0.33711
],
[
-0.75487,
0.16374,
0.62253
],
[
-0.53793,
-0.13421,
0.41283
],
[
0.0758,
0.17267,
-0.10154
],
[
0.65602,
0.13294,
-0.7384
],
[
0.18992,
-0.05208,
1.21966
],
[
0.57679,
0.18527,
-1.17522
],
[
1.09121,
0.77455,
-0.98389
],
[
0.35216,
0.41842,
0.20431
],
[
-0.05713,
-0.02886,
0.40927
],
[
0.29314,
0.05856,
0.65195
],
[
1.64209,
1.45238,
1.74648
],
[
0.39208,
0.18191,
0.31598
],
[
-1.32958,
-0.96256,
-1.30689
],
[
0.06717,
0.14881,
0.32092
],
[
-0.7296,
-0.36922,
-0.06369
]
]
| null | [
[
-0.33477183783052167,
0.08738976103830272,
0.20637671941377592
],
[
0.08738976103830272,
-0.4939539426661392,
0.13227521736172715
],
[
0.20637671941377592,
0.13227521736172715,
-0.5485445601841026
]
]
| true | null | null | -114,924.695364 | null | 1.074072 | 6.379673 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:37:32 | 2698838420065929444331222018689827245271718742580316997446681762033185002972078870143098046263956679066321740320030231890952637518713750066586240276052104 | PO_2698838420065929444331222 | {"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"} | MD_6833017999298962675160512 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 12203534005478777145307856599153104415162168459374885915320977451387164182497299698460788937047322901356716116851688800169648507390093103055927437529391661 | CO_1220353400547877714530785 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge8 | Ge | A | [
32,
32,
32,
32,
32,
32,
32,
32
]
| [
"Ge"
]
| [
1
]
| 1 | 8 | [
[
5.631737,
0,
0
],
[
-0.10578,
5.733553,
0
],
[
0.345213,
0.155913,
5.725944
]
]
| [
[
-0.00050844,
-0.14011037,
-0.0065104
],
[
0.15910535,
2.8787975,
2.7225375
],
[
2.85619343,
3.05710056,
0.23115636
],
[
2.95926632,
0.20970672,
2.65510305
],
[
4.66167601,
1.70413361,
4.44446628
],
[
1.6856547,
1.22057279,
1.35550845
],
[
1.41623277,
4.25532113,
4.34961029
],
[
4.58401153,
4.41069621,
1.45396033
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3384730997745629679901352364987809236440195449009576333482774659651292200880796434450173466712724541934632402969625994022131746182483630331679926062015715 | 1 | CASTEP | PBEsol | null | [
[
2.1244,
3.64243,
-3.03596
],
[
1.45814,
-1.11149,
0.29947
],
[
0.0252,
-0.42046,
-1.17847
],
[
3.7952,
-3.25609,
4.99916
],
[
-1.82491,
-0.55002,
-0.03878
],
[
-3.58688,
3.08089,
-2.98116
],
[
2.08858,
0.19385,
-1.15334
],
[
-4.07973,
-1.57912,
3.08907
]
]
| null | [
[
0.023725021493920084,
-0.004159733975162991,
-0.010804318526965477
],
[
-0.004159733975162991,
0.020686920709324923,
-0.05374220171196899
],
[
-0.010804318526965477,
-0.05374220171196899,
0.04464656143297406
]
]
| true | null | null | -20,296.328709 | null | 3.827655 | 7.070874 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:02:00 | 7502239278724096047162052410014497115935762759517745236214857433525768070070234124529388686837057201174975868704726800469982199166259203689705573478787063 | PO_7502239278724096047162052 | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "conv_ele_cryst", "hash": "6349183166439829241359451791502533074712440869256473258456018648667318164169179950672651230309823549421286466339458593859063558119778084253780002125786382", "id": "MD_6349183166439829241359451"} | MD_6349183166439829241359451 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 12235236415481600710843776488196789084159252663054073512195783852142116595500499602049856854076651549069012382978738758019421399528726309891494287722213695 | CO_1223523641548160071084377 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te54 | Te | A | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 54 | [
[
13.46941,
0,
0
],
[
-7.000072,
12.181211,
0
],
[
0,
-0.116796,
12.337854
]
]
| [
[
1.03706866,
-0.07822128,
1.90374321
],
[
12.71175556,
0.7391428,
4.11777111
],
[
1.89905546,
2.83909661,
0.28722524
],
[
1.1749244,
-0.07485736,
8.13023864
],
[
13.06903964,
0.79733248,
10.17847046
],
[
1.70862238,
2.74977897,
6.14257334
],
[
-1.12668269,
4.03729008,
2.138804
],
[
10.47528897,
5.46070224,
4.17950973
],
[
-0.65493673,
7.13575124,
-0.07183099
],
[
-1.02402167,
3.93568893,
8.34595368
],
[
10.70819304,
4.98690555,
10.15360968
],
[
-0.73461806,
6.94774307,
6.31606825
],
[
-3.2562263,
8.00906677,
2.13285716
],
[
-5.39545392,
9.44003107,
4.14398905
],
[
-3.08057321,
11.0852348,
-0.03386741
],
[
-3.64453933,
7.9250369,
8.02154214
],
[
-5.2393252,
9.1751437,
10.38557367
],
[
-2.86362575,
10.85210161,
5.96732647
],
[
5.56047061,
-0.13901517,
2.16855057
],
[
3.97075086,
1.07258601,
4.11832631
],
[
6.20301042,
2.72823042,
0.11017704
],
[
5.6493848,
-0.09523988,
8.210373
],
[
3.95048175,
0.93288714,
10.14478811
],
[
6.25987509,
2.99783217,
6.13151863
],
[
3.42047908,
3.98642916,
1.97584563
],
[
1.40692209,
5.31901753,
4.02177027
],
[
3.49366089,
6.8523603,
0.02029577
],
[
3.42218572,
4.0897821,
8.0589135
],
[
1.59092501,
5.13816885,
10.370102
],
[
3.76350042,
7.00742481,
6.17260368
],
[
1.341056,
8.15658147,
1.97584563
],
[
-0.43939059,
9.33618585,
4.20322309
],
[
1.30154325,
11.1603705,
-0.16018236
],
[
0.94532664,
8.25632655,
8.08488469
],
[
-0.98896374,
9.1515802,
10.18922906
],
[
1.32803523,
10.73860212,
6.22929612
],
[
10.24165476,
0.20755004,
2.30520464
],
[
8.64259291,
1.3576969,
4.28587437
],
[
10.77160514,
2.80682639,
0.20124274
],
[
10.182195,
-0.11254236,
8.06165251
],
[
8.29360185,
1.13675521,
10.47385102
],
[
10.48695877,
3.00598221,
6.22279407
],
[
8.12144486,
3.74230928,
1.89824053
],
[
5.87290739,
5.01796028,
4.04735898
],
[
8.05033713,
7.16886779,
0.08302142
],
[
7.86644756,
4.00523186,
8.32146304
],
[
5.91224594,
5.26739619,
10.21859316
],
[
7.98302334,
6.74634965,
6.05243298
],
[
5.5883296,
8.12804882,
2.09210523
],
[
3.91308888,
9.40872792,
4.01246753
],
[
5.87177817,
11.20201445,
0.09369366
],
[
5.42622831,
8.0440323,
7.98066683
],
[
3.96368582,
9.27747122,
10.43647966
],
[
5.71812631,
11.20410735,
6.30390312
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11750964501781114818694296451825399158148059014957470624032623903860512394496756847053329035004031780231109103763810726640434830848931700311242168303194714 | 1 | CASTEP | PBEsol | null | [
[
1.57752,
0.60325,
1.58919
],
[
0.26118,
0.96636,
-0.0405
],
[
-1.66873,
-0.71485,
-1.89832
],
[
0.84827,
-0.04096,
0.07768
],
[
-0.54019,
0.60583,
0.55106
],
[
-0.07007,
0.89153,
-0.1462
],
[
0.23744,
0.4556,
0.36524
],
[
-0.06731,
-0.69859,
-0.10621
],
[
-0.02714,
0.14666,
-0.03173
],
[
0.08486,
-0.00839,
-0.52907
],
[
-0.35372,
-0.07583,
0.69941
],
[
-0.17767,
0.0842,
-0.62431
],
[
-0.79606,
0.39474,
-0.03592
],
[
0.43187,
-0.95529,
-0.22954
],
[
-0.12987,
0.00325,
-0.13581
],
[
-0.02048,
0.13742,
0.26912
],
[
0.02729,
-0.56723,
-0.08509
],
[
-0.55242,
0.48871,
0.30237
],
[
0.58438,
0.1147,
-0.45171
],
[
-0.18573,
-0.40005,
0.37811
],
[
0.07811,
0.41025,
-0.12438
],
[
0.39623,
-0.30163,
-0.26503
],
[
-0.23197,
-0.03662,
0.43653
],
[
-0.42881,
0.05823,
-0.08257
],
[
0.98359,
1.13672,
1.68233
],
[
0.4515,
-0.62721,
0.18796
],
[
0.70827,
0.64369,
-0.29738
],
[
-0.30297,
-0.11316,
0.38388
],
[
0.3091,
-0.31311,
-0.15793
],
[
-0.63607,
-0.04232,
-0.90655
],
[
-0.367,
0.02949,
0.22843
],
[
-0.53754,
-0.63679,
-0.56793
],
[
0.37422,
0.41749,
0.29287
],
[
0.22344,
-0.00265,
0.65284
],
[
0.29182,
-0.11826,
0.17201
],
[
0.45189,
0.73994,
0.10142
],
[
-0.15077,
-0.45144,
-0.78339
],
[
-0.60584,
-0.44779,
0.00944
],
[
-0.49006,
0.1598,
-0.32659
],
[
-0.24047,
0.14678,
0.70065
],
[
0.20605,
-0.54772,
-0.29632
],
[
0.25655,
0.13663,
-0.03416
],
[
-0.52576,
0.41506,
0.17655
],
[
0.825,
-0.11031,
0.28178
],
[
0.59367,
0.18093,
-0.25273
],
[
-0.04964,
0.46359,
-0.11609
],
[
0.23551,
-0.51976,
-0.04787
],
[
0.45773,
0.76574,
-0.01825
],
[
-0.13718,
0.0143,
-0.07614
],
[
-0.40471,
-0.59302,
0.1402
],
[
-1.04924,
-1.00998,
-1.43514
],
[
0.64424,
0.31902,
1.2989
],
[
-0.67092,
-0.65807,
-0.5486
],
[
-0.12136,
-0.93884,
-0.32652
]
]
| null | [
[
-0.18508134537624052,
0.049163815730557094,
0.0678605444412553
],
[
0.049163815730557094,
-0.35601312014909187,
0.09930005661193064
],
[
0.0678605444412553,
0.09930005661193064,
-0.32801869476282713
]
]
| true | null | null | -30,707.109197 | null | 0.815806 | 2.62665 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:43:22 | 5350625933780504183438590149696977206893118284060532709742623347335360912569567257205931334106223879914528921568255637048164656607875905048428719955574191 | PO_5350625933780504183438590 | {"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"} | MD_1048234111509269510462403 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12241873598852182158858717057461472291359187025877608747589611177012419509538157322322553563942983339237273918795882531089819271718201458244333738460508978 | CO_1224187359885218215885871 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te2 | Te | A | [
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
8.9,
10,
10
],
[
11.1,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 228398924916243887867952082244568810117104676758969881382537302326311403774734542128077010843357214391531506740411090725812129777502468175591744604615167 | 1 | CASTEP | PBEsol | null | [
[
-12.01893,
0,
0
],
[
12.01893,
0,
0
]
]
| null | []
| null | null | null | -1,133.53176 | null | 12.01893 | 12.01893 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:13:56 | 3915624774623046180047443529752219760630015969767473062925094867407396033774057809367960686425684830762434659620654462768954895687250379147577040833536444 | PO_3915624774623046180047443 | {"config-type": "dimer", "masses": [127.6, 127.6], "sub-config": "dimer", "hash": "405617447644814159285141528763390849618817644019067391089766855036964144765167180061547482339191881933524083964528997204216176950094094780678194335226413", "id": "MD_4056174476448141592851415"} | MD_4056174476448141592851415 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 12274106563528804744830355185387871829392392333938875320512545624394151555537832643922275986420333478713844301554758524116676291721410615988475081838221193 | CO_1227410656352880474483035 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge64 | Ge | A | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
]
| [
"Ge"
]
| [
1
]
| 1 | 64 | [
[
12.242823,
0,
0
],
[
-0.054219,
12.105324,
0
],
[
0,
-0.046483,
12.572226
]
]
| [
[
-0.0221666,
-0.03007954,
0.43159195
],
[
7.80704792,
7.3782529,
1.54281329
],
[
9.10220866,
6.08629973,
3.21598798
],
[
1.55826576,
7.60796766,
7.94587313
],
[
4.47975359,
10.63818864,
7.80395784
],
[
-0.00588913,
6.04456435,
-0.24250567
],
[
-0.0091195,
0.16008946,
6.14972949
],
[
7.56612899,
1.38295996,
7.98248345
],
[
9.27290835,
-0.20831777,
3.2144416
],
[
6.15183995,
-0.27314621,
6.29658566
],
[
10.53793503,
10.39772842,
1.61916441
],
[
4.50327328,
7.36661743,
11.33631332
],
[
3.02045565,
-0.07310826,
3.24906551
],
[
3.0807589,
9.00228706,
6.38304486
],
[
10.50720362,
1.43975627,
10.75616795
],
[
-0.04674392,
2.96717181,
9.27898169
],
[
10.64989918,
7.72856106,
4.7273707
],
[
1.50741371,
7.35939147,
1.70688084
],
[
9.12167465,
3.01559484,
-0.18369279
],
[
11.01305509,
4.41815396,
7.92631075
],
[
1.48258002,
10.40101538,
4.42334913
],
[
1.41976238,
1.49247007,
1.53757067
],
[
1.44639497,
10.4402844,
11.25988676
],
[
9.17768649,
-0.02059543,
9.19815485
],
[
4.56666629,
1.46232555,
4.7304509
],
[
1.43204348,
4.83821571,
11.04465025
],
[
4.79669212,
1.54185868,
10.84946644
],
[
-0.14377445,
6.04537318,
5.85450848
],
[
4.54894388,
7.61438282,
4.65228937
],
[
3.20870336,
-0.24984422,
9.52507044
],
[
3.12228373,
6.11922171,
9.32343708
],
[
7.85464776,
1.81852441,
1.54481227
],
[
5.90778294,
2.81642131,
9.55479118
],
[
10.63429526,
4.22935355,
1.54334132
],
[
7.34477155,
4.59104907,
10.89080392
],
[
-0.30227646,
2.93825126,
3.07477674
],
[
10.92687143,
1.6486814,
4.75816009
],
[
7.69067715,
4.74876185,
4.64908345
],
[
9.21729818,
8.92356399,
6.49821902
],
[
1.66832415,
4.58778066,
4.46042463
],
[
9.02811084,
3.02810181,
6.29520272
],
[
1.36185134,
1.5918474,
8.07798208
],
[
10.63783124,
7.22891618,
11.01631245
],
[
4.53835165,
4.75664851,
1.44207204
],
[
7.32138003,
10.59561192,
4.91025888
],
[
6.08470465,
6.05941933,
6.24305313
],
[
4.55132296,
4.29426872,
7.8410082
],
[
6.09746882,
9.12513815,
3.17271438
],
[
3.21577249,
2.83590223,
6.34194626
],
[
4.39080645,
10.56457542,
1.28211561
],
[
-0.16346478,
8.71320055,
3.12837214
],
[
7.67612174,
10.37416923,
11.21621085
],
[
3.04657343,
3.02360115,
0.12935563
],
[
2.85884544,
8.84569872,
-0.05553152
],
[
9.39248806,
8.98649279,
0.12534509
],
[
6.14986115,
3.31252256,
3.22241239
],
[
3.12366014,
5.97113238,
3.2250777
],
[
6.10451492,
9.01227562,
9.65016409
],
[
10.66257494,
10.3291481,
7.85735209
],
[
7.646366,
7.24795354,
7.64186414
],
[
5.92206999,
6.21405212,
-0.03326611
],
[
-0.09431838,
8.96355457,
9.41037402
],
[
9.35217945,
5.9599483,
9.48813324
],
[
5.93522991,
-0.16839283,
0.00864969
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5154025749772446651036552061061244598970210929541735154696715167021254600560131632365095819888357295815203543784272222093202311656028778289676576255377453 | 1 | CASTEP | PBEsol | null | [
[
-0.74433,
-0.91595,
-1.83128
],
[
-0.81361,
1.07536,
0.01098
],
[
1.14752,
-0.18146,
-0.53708
],
[
-0.33353,
-0.17355,
-0.74553
],
[
0.44441,
-0.95706,
0.31202
],
[
-0.92321,
0.33412,
2.75097
],
[
0.80886,
-1.17165,
0.82085
],
[
-0.40554,
0.34663,
-0.97602
],
[
-0.60902,
1.08699,
0.25829
],
[
-1.61347,
2.61181,
1.74131
],
[
1.33535,
0.58884,
1.22645
],
[
-1.52631,
2.01398,
-2.98401
],
[
0.08674,
0.2119,
-1.21611
],
[
-0.44823,
0.22833,
-0.66093
],
[
0.74534,
0.18839,
0.65291
],
[
-0.06124,
0.3169,
2.49723
],
[
-1.13407,
-0.95081,
0.4516
],
[
-0.20366,
0.06466,
-0.6417
],
[
-0.26739,
0.41327,
-0.51651
],
[
-1.88053,
1.38585,
-1.67863
],
[
-0.27253,
-0.0295,
1.29686
],
[
0.84643,
0.58926,
1.4586
],
[
-0.37461,
0.31307,
-0.75083
],
[
0.04072,
-1.20929,
0.84703
],
[
0.71283,
-0.25989,
-0.09255
],
[
2.02579,
-2.26846,
-1.75696
],
[
-3.18713,
-3.41361,
3.41407
],
[
1.06881,
-0.57448,
1.33298
],
[
0.15136,
0.06078,
0.50127
],
[
-0.81971,
1.02837,
0.41286
],
[
-0.15911,
-0.56955,
0.71889
],
[
-0.85811,
-1.20723,
0.84723
],
[
2.80498,
2.97033,
-3.05468
],
[
-0.6506,
1.56346,
-0.7267
],
[
0.88723,
-0.19171,
0.31279
],
[
2.20511,
0.30145,
-0.37807
],
[
-2.05311,
-0.72388,
0.48716
],
[
-0.57723,
-0.85241,
1.07096
],
[
-1.14702,
-0.05423,
-0.98723
],
[
-1.35532,
-1.27115,
1.26158
],
[
0.68538,
0.16103,
0.08025
],
[
1.86811,
-1.74703,
-1.64014
],
[
0.42404,
2.12553,
0.27949
],
[
-0.00584,
-0.93429,
0.97076
],
[
2.66451,
-1.88261,
-1.98356
],
[
-0.60907,
-0.83282,
-0.54984
],
[
0.4145,
0.95193,
0.20662
],
[
-0.13128,
-0.26429,
-0.65745
],
[
-1.44367,
0.21365,
-0.09947
],
[
-0.55708,
-0.62464,
1.55466
],
[
0.95183,
1.52474,
-1.0464
],
[
-0.06877,
0.52078,
-0.4325
],
[
-0.12264,
0.48037,
-0.9625
],
[
0.00793,
0.2257,
0.95885
],
[
-1.40853,
-1.15145,
-1.32612
],
[
-0.11314,
-0.53463,
-0.76715
],
[
0.57159,
0.89319,
-1.11032
],
[
-0.12021,
-0.39693,
-0.47768
],
[
0.37543,
1.50804,
0.02471
],
[
0.68546,
1.05401,
1.72113
],
[
2.59791,
-1.84599,
1.46414
],
[
0.36303,
-0.16736,
0.79663
],
[
-1.45345,
-1.15146,
-1.40538
],
[
1.53112,
1.15666,
-0.74875
]
]
| null | [
[
-0.45629582391707235,
0.003656635648797629,
-0.012780550221285334
],
[
0.003656635648797629,
-0.43132977873878575,
-0.0193758065549505
],
[
-0.012780550221285334,
-0.0193758065549505,
-0.5351746164107763
]
]
| true | null | null | -162,369.331407 | null | 1.779847 | 5.785016 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:33:12 | 12837658677374339977662801550174261472707452628294702994050804105533138417769244042505673093314292697179020735213257754589274822453200677949627961180434556 | PO_1283765867737433997766280 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "spc_ele_cryst", "hash": "1406383406495818635985055412089368180179295071351469529322162521485023015689134506503088551415028905432151238287189538657629899480462676899181405964420533", "id": "MD_1406383406495818635985055"} | MD_1406383406495818635985055 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12291821957965235859640247688762626401950409311525159097097885644604186503978203392547547969026278372781152559557293364552065422428255172020873130449984813 | CO_1229182195796523585964024 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
18.946106,
0,
0
],
[
0,
18.946106,
0
],
[
0,
0,
18.946106
]
]
| [
[
2.93391819,
11.59319805,
14.68999591
],
[
14.56800193,
5.96059652,
6.10022932
],
[
14.94970913,
4.30190283,
0.50807772
],
[
14.13919472,
10.39970704,
9.76971113
],
[
12.39960116,
16.26680453,
2.99977486
],
[
18.44750133,
1.97986808,
1.72436089
],
[
5.87825674,
3.86443724,
13.87730269
],
[
0.65913503,
9.66287404,
4.55938041
],
[
5.54666199,
10.27519324,
9.39332779
],
[
1.61040006,
15.40399886,
2.04293966
],
[
11.91060216,
16.5484005,
10.27360176
],
[
8.20364495,
6.16523341,
5.36498778
],
[
16.03799241,
16.4593917,
11.47309868
],
[
3.38335772,
8.61992879,
7.54490779
],
[
12.39090489,
9.41788194,
2.09919065
],
[
2.99424259,
13.02590258,
3.63653453
],
[
18.72809316,
6.8449818,
4.44985297
],
[
5.17289321,
19.05709229,
0.1693403
],
[
18.88790356,
13.03859647,
5.79246877
],
[
6.45759077,
9.93783887,
2.32923427
],
[
5.76715677,
4.54839167,
2.13268737
],
[
9.16173059,
16.61319618,
18.38799161
],
[
17.57139549,
10.09920286,
10.60750794
],
[
9.24427877,
11.26239904,
14.82220184
],
[
11.41099334,
14.9196985,
15.70770494
],
[
6.7669049,
5.36798127,
17.83220759
],
[
16.40799091,
0.04226876,
6.5260241
],
[
18.81319907,
18.41550136,
0.32125017
],
[
4.6141536,
6.90564723,
0.63079165
],
[
11.1954056,
5.60342453,
5.56217885
],
[
18.6172016,
0.78664232,
13.4199058
],
[
5.63392776,
17.30309969,
5.90955571
],
[
17.98730041,
4.56279071,
12.97029576
],
[
15.95879768,
13.65409862,
14.26679674
],
[
8.81683567,
9.175296,
4.79361112
],
[
12.27779664,
6.6746942,
18.50509749
],
[
1.81948929,
7.79221131,
16.45209744
],
[
12.30100562,
5.14544031,
9.30259488
],
[
3.91022998,
13.17320856,
17.50120017
],
[
3.1695888,
16.28040783,
9.49504943
],
[
15.32069283,
3.27017368,
11.88739318
],
[
14.21300875,
4.16795386,
4.09506819
],
[
8.53777848,
0.812769,
14.64060341
],
[
11.64980901,
15.31809722,
18.59050654
],
[
15.97459873,
9.74494857,
7.11803308
],
[
5.17624667,
18.10539149,
13.83080895
],
[
5.23285764,
2.08810718,
8.49761273
],
[
5.79735687,
15.36989587,
10.80409273
],
[
18.57839997,
16.75099121,
15.98409073
],
[
18.29519358,
4.94135285,
9.31506142
],
[
17.06470084,
8.20508486,
14.96130415
],
[
15.84080133,
13.1039037,
18.05039095
],
[
5.95273388,
9.74059096,
5.80929291
],
[
3.06388848,
5.75334506,
12.73710709
],
[
11.96120721,
12.38389483,
0.28961018
],
[
7.47228737,
11.30470569,
11.63840345
],
[
15.60869259,
18.34890579,
4.15857554
],
[
12.87990389,
8.218745,
5.16412117
],
[
18.31279451,
11.49069961,
18.87219724
],
[
1.54333085,
9.68369581,
18.32130132
],
[
11.30449728,
2.58070594,
15.15480073
],
[
3.98618492,
2.71270346,
11.10059929
],
[
11.33990755,
15.66380681,
7.21892109
],
[
8.40227593,
6.0679641,
8.27207829
],
[
1.36946243,
2.19566422,
3.88745676
],
[
16.35009161,
12.28509089,
8.56312837
],
[
14.43479186,
5.81889859,
13.08219146
],
[
3.29520149,
6.43663638,
9.87291057
],
[
11.89830614,
7.89838529,
15.41390767
],
[
16.43739527,
14.46819385,
6.06267814
],
[
7.74837002,
13.9038083,
9.44813887
],
[
2.668218,
0.40457515,
18.32240019
],
[
14.40269716,
9.29077251,
18.27350029
],
[
13.31719896,
14.77879631,
13.26540031
],
[
10.02339949,
0.46192501,
5.76821776
],
[
1.38331204,
8.20548272,
12.56609954
],
[
17.53469689,
4.69014643,
1.96671948
],
[
7.04264652,
16.26390577,
14.70939672
],
[
0.14698389,
4.28115684,
5.003875
],
[
13.41230841,
13.21619727,
16.75730027
],
[
6.44031192,
1.9544424,
1.50704906
],
[
14.34699561,
15.5662912,
15.78140529
],
[
3.07997372,
15.6977014,
12.0721935
],
[
4.82320493,
14.13489395,
5.95163501
],
[
12.33690849,
11.06899719,
11.56629458
],
[
14.41650887,
0.7721675,
7.87250491
],
[
9.30780506,
3.76883519,
16.41450837
],
[
16.39020052,
1.57110584,
17.15840828
],
[
6.07501205,
10.97000378,
15.1065071
],
[
7.58573665,
15.92740398,
7.36740173
],
[
11.73610852,
5.10148534,
14.07900294
],
[
5.5502807,
6.19619134,
7.72442215
],
[
13.62179551,
16.94520775,
0.4962743
],
[
8.85412161,
8.20948035,
16.3027074
],
[
1.90590248,
0.11879208,
8.51131077
],
[
2.74889052,
8.8986639,
3.02089976
],
[
7.3329956,
7.6801072,
10.44919427
],
[
5.49779999,
17.35810023,
9.28635807
],
[
9.90172759,
10.6127939,
10.20469478
],
[
7.97026682,
17.78840419,
4.54316254
],
[
11.40890927,
14.04300534,
9.63742942
],
[
18.8531943,
6.18597939,
15.09839817
],
[
18.60450771,
15.67850899,
18.59789552
],
[
3.92584157,
6.06324652,
17.28350941
],
[
12.7918045,
2.5336817,
5.65132028
],
[
12.28380256,
10.57020305,
15.16230339
],
[
0.68721316,
8.07782386,
7.14586491
],
[
11.17619425,
2.31112179,
1.40642629
],
[
3.10483101,
5.83769313,
2.69424995
],
[
18.00130159,
14.54969999,
11.54469601
],
[
16.86580462,
10.71370086,
4.77989414
],
[
1.81335075,
3.45679282,
13.12709373
],
[
15.50609943,
2.03930201,
14.21329294
],
[
12.94000094,
4.56099083,
17.08089976
],
[
17.54549617,
2.61477104,
10.66230007
],
[
5.79718635,
1.22333112,
15.65969551
],
[
1.77242716,
18.17240387,
2.40151367
],
[
17.406697,
16.20479392,
3.99664317
],
[
7.45682735,
18.22660868,
12.3611974
],
[
10.31609788,
7.66019485,
3.30003274
],
[
11.80240095,
4.54373093,
3.05435859
],
[
13.28159923,
2.38900924,
10.2658907
],
[
18.14190064,
14.54039746,
8.62559368
],
[
16.88149199,
4.55005892,
6.75997062
],
[
1.12049165,
12.99020812,
16.45590561
],
[
9.35962266,
11.13669162,
3.04695066
],
[
16.90799759,
17.68319647,
13.8831002
],
[
6.80638858,
1.59812299,
10.8923058
],
[
4.00270592,
14.77260093,
1.30095331
],
[
5.79692111,
5.43116653,
11.57699913
],
[
4.41819403,
15.11150888,
14.53960172
],
[
3.45406458,
3.26189423,
5.50998233
],
[
2.83638364,
14.14720892,
8.00760959
],
[
14.1197939,
15.16969237,
8.84084039
],
[
1.86018553,
15.19830099,
5.23484698
],
[
13.5001994,
10.73509101,
7.08510475
],
[
13.95570168,
11.4978044,
2.28402886
],
[
6.87014223,
4.14582481,
4.73811797
],
[
6.89839087,
8.41703494,
18.57809684
],
[
5.27308022,
0.89922008,
5.01645522
],
[
10.58880813,
17.86850833,
16.05570701
],
[
15.84089606,
15.56310826,
1.23414934
],
[
2.76374427,
17.21659177,
16.2729999
],
[
11.14440269,
3.38754481,
7.63217356
],
[
10.87999083,
18.17880765,
8.74480258
],
[
0.6831208,
0.82051796,
16.11730081
],
[
8.89447681,
4.21393606,
0.53530328
],
[
8.40293904,
12.85330356,
16.68200844
],
[
10.82040533,
7.63338611,
8.29970171
],
[
5.35062663,
2.86946354,
17.92989371
],
[
8.53702063,
3.3958432,
13.05240818
],
[
16.17429069,
17.38540157,
8.75016433
],
[
10.16769303,
18.15069163,
1.40081824
],
[
7.00674365,
6.01622228,
15.25129325
],
[
9.3012876,
2.14060684,
3.30391669
],
[
17.31499784,
8.90444247,
17.98059349
],
[
3.46101781,
8.92592735,
14.45640937
],
[
13.3620065,
17.47230736,
12.54859333
],
[
19.00830607,
13.18120381,
2.91927285
],
[
7.64947135,
2.81213262,
7.84742027
],
[
0.19624377,
18.93119541,
6.26896334
],
[
4.61868172,
10.64149725,
17.41550693
],
[
2.78153466,
9.22326754,
10.28949755
],
[
5.95106663,
7.64041511,
4.05884323
],
[
7.68438902,
11.19180584,
7.29777479
],
[
11.10059929,
10.60180516,
5.2600453
],
[
2.60779887,
18.94489345,
11.82610253
],
[
14.91630715,
6.3706092,
9.20742859
],
[
9.54749225,
14.33920876,
5.76990396
],
[
11.3469934,
9.02797108,
18.28079454
],
[
8.05251186,
12.21690386,
0.76352807
],
[
10.60559438,
14.33189556,
1.88358397
],
[
0.57851935,
11.17219662,
12.95409684
],
[
15.164899,
12.99130699,
11.18890709
],
[
16.01129734,
7.0811829,
3.88988186
],
[
15.53709526,
9.24956473,
12.40390192
],
[
14.789804,
7.10899579,
15.95029088
],
[
17.63679745,
6.76014114,
11.49939588
],
[
15.84989547,
2.00949979,
3.10983278
],
[
12.23039348,
18.81960285,
3.87893101
],
[
14.37619156,
7.42962074,
1.25546371
],
[
0.08044517,
14.43820216,
14.3416907
],
[
13.10790133,
7.49532583,
11.38600343
],
[
8.05590322,
8.92484742,
13.52609873
],
[
2.4322632,
3.00672808,
1.21738204
],
[
1.78193811,
4.25955828,
8.94873846
],
[
6.78340695,
17.29949993,
18.0966005
],
[
6.06927138,
11.99390819,
4.02074262
],
[
17.00159136,
4.26867136,
17.74509339
],
[
2.24187378,
11.40089507,
6.05102628
],
[
9.58068583,
1.20701852,
17.81339411
],
[
4.69575448,
12.8153924,
10.38210611
],
[
18.67309261,
7.17500402,
1.15713342
],
[
17.05439415,
11.42740067,
15.8045006
],
[
14.08080282,
1.87816538,
18.73860825
],
[
8.00740119,
14.31939113,
12.32190317
],
[
9.79951335,
4.65966215,
10.34870413
],
[
13.56569609,
14.60030504,
5.30803579
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9125613800806642009646579501482793499916302230309402753534719189508029001333938584004415381459717646661715025378179568951433098034882854589599356346920857 | 1 | CASTEP | PBEsol | null | [
[
-0.15667,
0.15176,
-0.25078
],
[
0.2751,
0.12295,
-0.04277
],
[
-0.53406,
0.47217,
0.04143
],
[
0.55958,
-0.11276,
0.00195
],
[
0.13592,
-0.51181,
0.06901
],
[
0.08461,
0.20092,
-0.12857
],
[
0.45549,
-0.33456,
0.20183
],
[
-0.18495,
-0.31105,
0.85679
],
[
0.84081,
0.08713,
-0.13552
],
[
-0.45651,
0.26691,
-0.26118
],
[
1.5506,
-0.2722,
1.16604
],
[
0.64954,
1.39259,
0.00591
],
[
-0.09559,
0.05246,
0.30697
],
[
0.05059,
0.03819,
-0.28421
],
[
-0.34201,
-0.71597,
0.18409
],
[
-0.05293,
-0.11978,
0.17678
],
[
0.20101,
0.86752,
-0.22455
],
[
0.17061,
-0.19886,
0.26008
],
[
0.26224,
-0.26239,
-0.6212
],
[
0.17125,
-0.30305,
-0.49261
],
[
-0.19245,
0.62937,
0.02238
],
[
1.61603,
-0.21453,
-0.20834
],
[
-0.31671,
0.11547,
0.48127
],
[
0.73497,
-0.48636,
-0.2758
],
[
0.05551,
0.23174,
0.06269
],
[
-0.17104,
0.4837,
0.81672
],
[
1.64049,
0.13968,
0.15508
],
[
0.7062,
0.46234,
0.16577
],
[
0.62199,
0.21921,
0.63686
],
[
-0.28649,
0.70084,
0.36014
],
[
0.18874,
0.43354,
0.05346
],
[
-0.28337,
-0.28855,
0.08004
],
[
0.38622,
-0.68745,
-0.07706
],
[
0.71345,
-0.18111,
0.11377
],
[
-0.65665,
-0.04654,
0.85938
],
[
0.25896,
-0.83439,
0.70735
],
[
0.5257,
-0.40302,
-0.35486
],
[
0.32355,
0.59597,
0.24764
],
[
-0.31962,
1.19936,
-0.18682
],
[
-0.94618,
1.22078,
-0.56759
],
[
-0.71207,
0.28645,
-0.3146
],
[
0.7377,
0.39714,
0.13448
],
[
-0.31862,
0.39663,
0.0166
],
[
-0.39306,
0.08832,
-0.8183
],
[
0.64102,
-0.31995,
0.07474
],
[
-0.61793,
0.24505,
0.14151
],
[
-0.2792,
-0.30524,
-0.25934
],
[
-0.0155,
-0.84003,
1.4342
],
[
0.86014,
0.14886,
-0.26842
],
[
-1.08223,
0.25443,
0.29554
],
[
-0.12812,
0.89485,
-0.09017
],
[
0.55243,
-0.23256,
-0.02053
],
[
-0.51764,
0.75588,
0.1575
],
[
0.19921,
0.25167,
-0.01526
],
[
-0.02096,
-0.4832,
0.70918
],
[
0.05867,
-0.25789,
-0.02412
],
[
-0.97771,
-0.44892,
-0.38608
],
[
-0.54873,
0.21414,
-0.255
],
[
-0.16332,
0.45968,
0.02791
],
[
0.30553,
0.04714,
0.62756
],
[
1.50305,
-1.11263,
-0.3709
],
[
0.12921,
-0.02907,
0.19993
],
[
1.28906,
0.25069,
-0.3807
],
[
0.40394,
-0.14654,
0.0433
],
[
0.62977,
-1.9019,
-0.91898
],
[
-0.0697,
-0.54051,
0.33687
],
[
0.33721,
-0.86166,
0.55795
],
[
0.53682,
-0.3827,
0.0097
],
[
-0.30521,
-0.59556,
-0.02252
],
[
-0.58989,
0.00255,
-0.12635
],
[
0.24803,
-0.68626,
-0.69333
],
[
-0.97735,
-0.25312,
0.4711
],
[
0.11921,
0.77874,
-1.16627
],
[
-0.56217,
-0.30377,
0.03413
],
[
-0.13153,
0.04804,
-0.2989
],
[
-0.55678,
0.24123,
0.37077
],
[
-0.07568,
-0.24828,
0.35414
],
[
0.26335,
-0.48992,
0.49406
],
[
-0.69152,
1.31133,
0.74788
],
[
-0.47776,
-1.2779,
0.11798
],
[
0.69857,
0.20407,
0.56807
],
[
0.78799,
1.21865,
0.0475
],
[
-0.3201,
0.36829,
0.20359
],
[
0.43323,
0.64141,
-0.14377
],
[
-0.36189,
0.17301,
0.45286
],
[
-1.28939,
0.45815,
0.75336
],
[
-1.45017,
0.39625,
0.43638
],
[
0.37019,
0.20712,
-0.21112
],
[
0.51353,
0.43847,
-0.67429
],
[
0.29582,
-0.40549,
0.10242
],
[
0.18101,
0.37248,
-1.22245
],
[
-1.45021,
0.43178,
-0.24139
],
[
-0.45787,
0.39809,
0.26599
],
[
0.45274,
0.45559,
0.19888
],
[
-0.25082,
-0.47337,
0.20149
],
[
0.62885,
-0.24688,
-0.20413
],
[
-0.03504,
0.86227,
0.29497
],
[
0.36069,
1.57435,
-1.41254
],
[
-0.1057,
-0.15459,
-0.14194
],
[
-0.14986,
0.22757,
-0.3223
],
[
-0.71743,
-1.03413,
0.3195
],
[
0.33981,
0.21155,
0.29493
],
[
0.20429,
-0.21171,
0.3472
],
[
-0.93821,
-0.23048,
-0.6179
],
[
0.83226,
-1.24858,
0.02702
],
[
-0.30545,
0.84802,
-0.4385
],
[
-0.07765,
-0.06928,
-0.74762
],
[
1.13539,
-0.65814,
-1.15229
],
[
-0.32091,
-0.25908,
-0.06332
],
[
0.12554,
0.16636,
-0.14618
],
[
0.20994,
0.40284,
0.06265
],
[
-0.36881,
0.24898,
0.04552
],
[
0.29326,
-0.07926,
0.23287
],
[
0.02237,
-0.81671,
0.16821
],
[
0.28641,
0.21093,
-0.03067
],
[
0.40642,
-0.19726,
-1.00597
],
[
-0.23973,
0.01724,
-0.44169
],
[
0.71746,
-0.27708,
-0.02662
],
[
0.21247,
-0.45309,
0.06223
],
[
0.2296,
-1.30711,
-0.19765
],
[
-0.01735,
1.01169,
-0.39759
],
[
0.37751,
0.06278,
-0.02419
],
[
0.47974,
0.02296,
-0.06401
],
[
-0.18973,
-0.17206,
0.35954
],
[
0.87575,
-0.71688,
1.25745
],
[
0.20948,
0.09306,
-0.83274
],
[
-0.32067,
-0.31388,
-0.14977
],
[
-0.14855,
0.80049,
-0.72263
],
[
-0.09278,
-0.59644,
-0.18902
],
[
-0.36866,
-0.24711,
-0.01392
],
[
0.28372,
-0.44846,
0.75333
],
[
0.42486,
-0.43961,
0.06135
],
[
0.15209,
-0.52492,
0.00424
],
[
-0.08113,
1.03065,
0.40197
],
[
0.22152,
0.03944,
-0.0422
],
[
0.09583,
0.15972,
0.27124
],
[
0.2718,
0.81876,
-0.62272
],
[
-0.5028,
-1.29275,
-0.14373
],
[
0.253,
-0.51134,
0.21929
],
[
0.00348,
0.49457,
-0.17756
],
[
-0.35086,
-0.35598,
0.29287
],
[
0.57397,
-0.48798,
-0.14357
],
[
-0.20523,
-0.04567,
-0.29598
],
[
-0.91146,
0.34348,
0.41881
],
[
-0.79537,
1.40749,
-0.77232
],
[
-0.88472,
-0.22195,
-0.46029
],
[
-0.37271,
0.45812,
-0.20496
],
[
-0.43928,
0.08016,
0.44211
],
[
0.60626,
-0.1237,
-0.60995
],
[
-0.33098,
0.26965,
0.39351
],
[
-0.12833,
-0.54068,
0.59056
],
[
-0.27547,
-0.06785,
-0.16308
],
[
0.04923,
-0.44681,
-0.18492
],
[
-0.22146,
-0.15713,
-0.40391
],
[
-1.54438,
0.10094,
1.2733
],
[
0.31039,
-0.27617,
-0.21325
],
[
0.06561,
-0.37969,
0.33826
],
[
-0.39807,
-0.01935,
-0.42216
],
[
0.04539,
-0.52704,
-0.28599
],
[
0.14179,
-0.00594,
-0.08146
],
[
0.1749,
0.08241,
-0.10019
],
[
-0.50412,
-0.49887,
0.70926
],
[
0.12619,
0.85329,
-0.27278
],
[
0.34261,
-0.20036,
-0.32674
],
[
-0.24685,
-0.09364,
0.88701
],
[
0.42224,
0.30202,
0.79943
],
[
0.21183,
-0.51595,
0.21574
],
[
-0.01,
-0.01292,
-0.60637
],
[
-1.08828,
-0.43279,
-0.51018
],
[
-0.62491,
1.61444,
0.29486
],
[
-0.55542,
0.13674,
-0.86767
],
[
-0.16721,
0.01527,
0.52211
],
[
-0.14305,
-0.5998,
-0.32876
],
[
0.09556,
-0.65172,
0.09328
],
[
0.02864,
-0.05729,
0.77004
],
[
0.47416,
0.79568,
-0.18286
],
[
0.09948,
0.30382,
0.29069
],
[
0.04988,
0.11716,
-0.64871
],
[
0.37101,
0.26655,
-0.17267
],
[
0.09613,
0.1155,
0.62685
],
[
-0.3463,
-0.82019,
0.63727
],
[
-0.19322,
0.5668,
-0.17737
],
[
-0.38369,
0.16487,
-0.42101
],
[
-0.46102,
0.18727,
-0.4388
],
[
-0.03223,
0.10138,
0.23497
],
[
0.71413,
-0.76199,
-0.386
],
[
-1.4315,
-0.17045,
-0.60065
],
[
-0.50804,
-0.04578,
0.40879
],
[
0.42834,
-0.28748,
-0.17169
],
[
-0.16337,
-0.15635,
-0.24487
],
[
-0.16073,
0.01076,
-0.20949
],
[
-0.27715,
-0.32619,
-0.36029
],
[
0.41931,
0.20389,
0.12673
],
[
-0.89601,
0.57264,
0.23858
],
[
-0.21043,
-0.64904,
-0.13507
],
[
-0.12345,
0.30573,
0.68141
],
[
0.09322,
-0.51433,
0.27306
],
[
-0.16628,
0.23769,
-0.596
]
]
| null | [
[
-0.2546278352003752,
0.026062437084501972,
0.039967013396151684
],
[
0.026062437084501972,
-0.06702189647008719,
-0.010994531798051778
],
[
0.039967013396151684,
-0.010994531798051778,
-0.1795654306327658
]
]
| true | null | null | -284,165.040091 | null | 0.801429 | 2.204168 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:14:48 | 12884125293422305865327032100038654969696135072301154871541437854716663871235717622163890888132374514374253797789735647181609252696238097000506259556992358 | PO_1288412529342230586532703 | {"config-type": "iter_5", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "domain_iter", "hash": "2970530695307755474040342557733229612196814647375607264074827567885089396653486076120410752903269390037643583980554943959300824746103526412385422853425715", "id": "MD_2970530695307755474040342"} | MD_2970530695307755474040342 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 12309154347593402784486955364430400853716322194950749202097276748008940830431588741811268058928149382096560007993944200828983996895696376718796211139165280 | CO_1230915434759340278448695 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge12Sb12Te32 | Ge3Sb3Te8 | A8B3C3 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.21428571428571427,
0.21428571428571427,
0.5714285714285714
]
| 3 | 56 | [
[
12,
0,
0
],
[
0,
11.770988,
0
],
[
0,
0,
12
]
]
| [
[
0.210612,
0.27675947,
0.191148
],
[
2.8263,
2.8270735,
0.051924
],
[
-0.237588,
8.75674402,
3.100536
],
[
-0.103968,
8.63646806,
9.184164
],
[
6.099444,
0.04038626,
0.045948
],
[
8.976828,
0.11682706,
2.985336
],
[
9.058572,
-0.08383298,
9.1341
],
[
9.116352,
3.37954482,
5.857884
],
[
6.2835,
8.93037786,
2.879832
],
[
6.27378,
5.97112794,
6.280596
],
[
6.090792,
8.83227845,
8.946408
],
[
8.950704,
5.60896995,
9.032088
],
[
-0.305028,
-0.05811337,
6.175224
],
[
2.92494,
-0.40128475,
8.893344
],
[
2.872344,
5.79588147,
2.904276
],
[
2.877324,
8.93967694,
-0.007548
],
[
-0.0372,
5.58481588,
6.285168
],
[
2.903976,
6.02774639,
8.837592
],
[
6.207912,
3.04256498,
2.814168
],
[
5.83962,
-0.03279397,
5.914188
],
[
6.185676,
2.95543613,
9.075624
],
[
5.881464,
5.88316334,
-0.191892
],
[
9.027468,
5.9740236,
3.025968
],
[
8.721744,
8.74306613,
5.947116
],
[
3.015504,
-0.01629105,
-0.139668
],
[
2.84196,
3.05189937,
2.95104
],
[
0.00642,
0.17171517,
3.071664
],
[
0.239688,
2.87372193,
-0.187704
],
[
2.94948,
0.25375896,
5.789412
],
[
2.951232,
2.81418427,
9.074856
],
[
0.066912,
0.13794421,
9.006276
],
[
-0.227376,
3.02335473,
5.901204
],
[
2.7543,
5.5683365,
0.118488
],
[
3.018276,
8.6545483,
3.341028
],
[
0.0306,
5.97277588,
3.09102
],
[
-0.054504,
8.65357131,
-0.0915
],
[
3.221772,
5.7437713,
6.26844
],
[
3.203016,
8.99219909,
9.017604
],
[
0.035544,
5.65607744,
9.069492
],
[
-0.085524,
8.79244543,
5.937132
],
[
9.385764,
-0.26536515,
0.196668
],
[
8.721588,
2.75415223,
2.89182
],
[
5.870724,
-0.10580941,
2.918676
],
[
6.104868,
3.09555797,
0.34266
],
[
8.752188,
0.22165948,
6.09126
],
[
9.018516,
3.04039912,
8.856564
],
[
6.151452,
-0.23255941,
9.107772
],
[
6.317952,
2.63963229,
6.073836
],
[
9.110796,
5.73908645,
-0.002484
],
[
8.85768,
8.88621312,
3.144468
],
[
5.671452,
5.86312912,
2.948928
],
[
5.847204,
9.00893744,
0.064356
],
[
9.056496,
5.76977342,
6.155544
],
[
8.702364,
8.75774455,
8.695044
],
[
5.594148,
5.97618946,
8.849604
],
[
5.960544,
8.83283169,
6.148272
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10391635117192715073267913957226744754186017572937514841428195821343878520104857759044345847869369587727426439388137423809530812647752189248298560892749554 | 1 | CASTEP | PBEsol | null | [
[
-0.59519,
-0.45207,
0.41719
],
[
0.42616,
0.18785,
0.01227
],
[
0.94711,
0.46304,
0.14665
],
[
-0.09756,
0.11171,
-0.06741
],
[
0.1801,
0.00043,
-0.14393
],
[
0.48637,
-0.5521,
-0.09996
],
[
0.0107,
-0.30165,
0.17496
],
[
-0.25361,
-3.81931,
-0.23837
],
[
-1.66206,
-0.20513,
-0.11486
],
[
-0.81988,
-0.19983,
-1.19939
],
[
-0.26195,
-0.20556,
0.39926
],
[
0.32951,
1.02864,
0.83928
],
[
0.52908,
-0.45543,
-0.4345
],
[
-0.45729,
6.57638,
-1.04956
],
[
-0.39645,
0.41221,
0.38965
],
[
-0.4471,
-0.89049,
1.1517
],
[
1.40107,
1.96318,
-0.4703
],
[
-1.7055,
-1.0855,
1.64849
],
[
-3.30171,
-0.36092,
4.22857
],
[
-1.04332,
-0.40917,
-0.03186
],
[
-1.01771,
-0.46825,
-0.36299
],
[
0.4903,
0.58563,
0.82633
],
[
0.07042,
-0.22929,
-0.92958
],
[
1.42098,
1.10324,
0.20242
],
[
0.56463,
0.28357,
0.59801
],
[
-0.20296,
-1.33114,
0.11115
],
[
-0.37184,
-0.14317,
-0.27733
],
[
-0.66699,
0.16723,
0.0567
],
[
-0.26877,
-0.1816,
0.3794
],
[
0.50272,
0.5443,
0.25385
],
[
-0.51031,
-0.30391,
0.45892
],
[
0.46004,
-1.94852,
-0.49468
],
[
0.14549,
0.69649,
-0.93769
],
[
-0.33545,
0.756,
-0.69368
],
[
-1.09736,
-0.25648,
-0.03897
],
[
-0.08969,
0.16713,
0.04229
],
[
-0.29325,
-0.25343,
-2.22297
],
[
-0.18409,
-5.63149,
-0.15354
],
[
-1.11725,
0.37687,
0.92231
],
[
-0.08975,
0.20335,
0.02074
],
[
-0.57551,
0.00118,
-0.42475
],
[
3.75913,
0.81569,
0.34157
],
[
0.02931,
0.05852,
0.03305
],
[
-0.23819,
-0.98012,
-4.82844
],
[
0.9807,
-0.64151,
0.08016
],
[
0.70614,
-1.08736,
-0.06075
],
[
-0.07773,
1.15387,
0.0899
],
[
-0.65233,
2.02944,
0.28244
],
[
-0.55261,
0.21042,
-0.03161
],
[
0.98435,
0.0157,
-1.46445
],
[
1.64203,
0.97071,
0.42444
],
[
0.69812,
-0.2156,
-0.03916
],
[
-0.52629,
2.97677,
0.13703
],
[
1.72093,
0.12316,
1.99664
],
[
2.69632,
-0.35148,
0.72506
],
[
-1.27202,
-1.02219,
-0.57972
]
]
| null | [
[
0.19011168622807398,
-0.0223161838257667,
0.0015908435931186278
],
[
-0.0223161838257667,
0.32058106666404607,
-0.004271611822963806
],
[
0.0015908435931186278,
-0.004271611822963806,
0.14663798255331512
]
]
| true | null | null | -77,233.530594 | null | 1.614137 | 6.675288 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:03:06 | 7358522993941799933305894312664330020281405757673751258028033796698162784669170872553350591985577899038173701110140585807403278494715132922921886066735128 | PO_7358522993941799933305894 | {"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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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_rs", "hash": "2298746989560917981779616418007549314937246874677516928516765284313710399456138179722511272556084310983731517536099024400965295487167279422884462104353557", "id": "MD_2298746989560917981779616"} | MD_2298746989560917981779616 | null | [
"main_gst_gap_22_pbesol_cryst_conv_rs",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_rs",
"refitted_gst_gap_22_pbe_cryst_conv_rs"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 12314703972698473232677959117277946255153033907932840991903191737464859085099649535099916437662227969210189264855632877428963009980703762098914506219801595 | CO_1231470397269847323267795 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge3Te3 | GeTe | AB | [
32,
32,
32,
52,
52,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 6 | [
[
4.362579,
0,
0
],
[
-2.237344,
3.875193,
0
],
[
-0.780129,
-1.444014,
11.196143
]
]
| [
[
-0.6577223,
-1.35186144,
8.49191619
],
[
2.07411067,
0.9936542,
0.88110287
],
[
-0.34976773,
1.91123294,
4.77811077
],
[
-0.23186093,
-0.3738839,
2.7213905
],
[
1.66430393,
0.35400272,
6.41175119
],
[
-0.76071473,
1.32958735,
9.99701369
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3493126144435520032055697963813985417177347582735215011954810623883561560602095456356590059455263709714061858186573976346438020871897615578503750411769883 | 1 | CASTEP | PBEsol | null | [
[
-0.05277,
-0.13278,
-0.04017
],
[
-0.01659,
-0.30523,
0.93142
],
[
-0.02812,
-0.65328,
0.1032
],
[
-0.01542,
0.30688,
-0.78276
],
[
0.02726,
0.78464,
-0.18741
],
[
0.08563,
-0.00022,
-0.02428
]
]
| null | [
[
-0.048021313487369675,
0.0005860527283041543,
0.009570211042328443
],
[
0.0005860527283041543,
-0.03791713001996198,
0.024159339631158572
],
[
0.009570211042328443,
0.024159339631158572,
-0.04237677604463167
]
]
| true | null | null | -9,318.169725 | null | 0.587964 | 0.980298 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:50:02 | 4128606474387093424768758144124755428238530542762210805853979410526578006063176715442595535998398097524156671670828140583986928140745055347524852413454560 | PO_4128606474387093424768758 | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 127.6, 127.6, 127.6], "sub-config": "conv_hex", "hash": "2416211705896189987138528861485508602154979060236222047577057132996305770989216649327016136327184122990563127560643768736656043656224695152297713666452863", "id": "MD_2416211705896189987138528"} | MD_2416211705896189987138528 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12367601057105653448014887604629044113696346126456098736358235424155970126168126058561404148080062770534494021531301113098350138923563312161505422988825110 | CO_1236760105710565344801488 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
19.359441,
0,
0
],
[
0,
19.359441,
0
],
[
0,
0,
19.359441
]
]
| [
[
10.6355929,
13.21589663,
13.48069507
],
[
18.73670586,
5.89330423,
13.25289253
],
[
15.43460473,
10.74840036,
12.57800305
],
[
6.97551634,
9.6277404,
16.74659405
],
[
2.16496629,
1.03212924,
13.20000253
],
[
13.27080001,
10.09519346,
17.2088007
],
[
5.36347505,
7.4542366,
8.99793907
],
[
9.34319534,
8.15055697,
2.30083084
],
[
15.78379097,
7.59877419,
1.58259558
],
[
0.80479132,
3.39612994,
3.01261941
],
[
3.45327901,
15.61569294,
5.47035852
],
[
12.39739883,
14.14389144,
8.0014312
],
[
8.55857655,
7.48544402,
9.75301534
],
[
8.74471758,
16.12180681,
3.25577399
],
[
4.63447594,
0.18801889,
11.62420211
],
[
1.79642061,
6.54521405,
8.13741191
],
[
18.5186024,
13.59840047,
10.64269781
],
[
4.18655655,
5.20093318,
8.71320041
],
[
4.69965918,
9.01607886,
16.40970105
],
[
12.84829957,
1.00535513,
1.75257147
],
[
16.62259683,
11.29319439,
15.43760544
],
[
19.47999224,
6.09828199,
2.57753533
],
[
13.697908,
13.23949579,
14.45749502
],
[
13.99459143,
2.55107098,
7.18988343
],
[
8.95563869,
18.60359035,
17.05880375
],
[
8.58418909,
9.97197062,
9.03652243
],
[
3.74289624,
6.56830986,
15.31529249
],
[
7.45117781,
3.26680887,
0.14856435
],
[
2.24182327,
15.76450896,
18.21150359
],
[
17.45710489,
4.79723076,
7.50915933
],
[
7.67640555,
10.3156007,
6.49257573
],
[
3.61882159,
10.92979832,
9.28606563
],
[
3.41173365,
18.87169924,
3.05244178
],
[
11.03269375,
17.73380938,
18.10169684
],
[
3.83059451,
7.90364666,
1.82602119
],
[
1.69460931,
4.12028919,
12.16450475
],
[
16.53859621,
16.84339125,
7.48836729
],
[
1.37606907,
12.0304019,
10.33689608
],
[
14.14799564,
18.62169142,
4.65447424
],
[
16.2797992,
15.20790567,
9.15500221
],
[
12.66159712,
10.34649837,
14.24639968
],
[
1.43968419,
7.73775561,
0.82194379
],
[
10.70220874,
2.76855494,
9.07843562
],
[
1.77276337,
15.70710822,
15.51850855
],
[
13.35410368,
7.18936073,
16.25269599
],
[
-0.19855043,
3.54992134,
13.40670328
],
[
6.19111051,
19.15479235,
13.65980862
],
[
3.9072579,
12.26339278,
11.97319476
],
[
4.88367066,
12.16529849,
2.21410055
],
[
7.83346869,
1.76074116,
13.73329705
],
[
5.86604614,
11.47370182,
19.45130155
],
[
1.66899677,
11.8894071,
0.33158851
],
[
10.81060225,
18.7826071,
2.94577126
],
[
1.045797,
17.38729475,
3.88979568
],
[
11.18780159,
1.64228074,
11.5442089
],
[
18.50419897,
18.08340217,
1.65527092
],
[
5.01957394,
1.7114133,
17.03479804
],
[
6.01182273,
17.00089966,
3.86040805
],
[
19.21540676,
2.09072283,
6.54598843
],
[
12.49160187,
2.60427072,
17.52389496
],
[
19.14720345,
18.65709984,
5.72125688
],
[
0.44255682,
14.56019686,
3.78823606
],
[
12.06350655,
16.78970752,
0.77666205
],
[
3.07807368,
14.46020534,
9.77148425
],
[
5.99290856,
14.43439921,
5.98127353
],
[
17.85869713,
11.6137093,
5.05072328
],
[
15.20329813,
3.76947676,
16.24880474
],
[
10.92120273,
5.33553938,
11.26090284
],
[
11.80039239,
13.48789678,
4.85455407
],
[
15.05560495,
12.44980483,
8.89790883
],
[
6.67037283,
12.77949611,
15.12829965
],
[
16.49389526,
16.68609579,
3.71927773
],
[
6.55377092,
7.75287534,
12.58460462
],
[
9.36154809,
11.80550328,
15.42519604
],
[
3.50913099,
18.59919575,
15.39700869
],
[
15.93860842,
8.52971163,
6.43716901
],
[
4.78251759,
16.29160846,
12.28660475
],
[
14.8164965,
11.59609221,
-0.031885
],
[
4.52492086,
19.00860921,
6.62989224
],
[
4.2092071,
12.72949068,
4.79999916
],
[
3.6981953,
11.40420143,
17.66550927
],
[
6.23269459,
6.80652778,
0.68052307
],
[
6.95110409,
16.92450731,
16.72909311
],
[
0.27196143,
10.34320726,
14.64230025
],
[
0.33329214,
5.26476126,
5.25854688
],
[
15.4413031,
2.81079724,
13.46909876
],
[
7.9987596,
13.19690502,
1.95137357
],
[
15.52679439,
3.50398138,
9.33996231
],
[
14.27419984,
5.30123445,
6.68998395
],
[
13.48150816,
13.39040263,
2.03992366
],
[
11.03459098,
13.89669074,
0.81005709
],
[
14.86710208,
17.07460105,
10.52170131
],
[
10.97279564,
7.15914064,
9.10753286
],
[
13.35090938,
9.34871278,
11.03600422
],
[
6.51342585,
12.39310103,
12.31500505
],
[
1.67137798,
9.26906804,
9.84688927
],
[
17.64980877,
15.29529419,
1.24045618
],
[
4.7389782,
15.06340681,
18.8836053
],
[
16.0494025,
16.74940116,
12.93030616
],
[
1.11123191,
13.26619246,
15.39069752
],
[
10.00660466,
5.60140258,
5.4241669
],
[
7.91626902,
5.36777285,
11.35030474
],
[
2.34541564,
18.58459873,
11.29650486
],
[
16.50680801,
3.99528528,
4.78166577
],
[
8.9130092,
12.63699127,
6.10407047
],
[
13.05610381,
5.04065637,
4.13697703
],
[
13.04129384,
18.6563061,
16.78449983
],
[
6.21002469,
10.6889088,
3.87227539
],
[
11.65529338,
1.29276539,
4.16903626
],
[
9.19087526,
8.73939373,
13.58479078
],
[
0.48073364,
9.47112252,
18.35580886
],
[
1.68980817,
17.62160206,
7.46585227
],
[
8.48235843,
2.08220468,
10.97749999
],
[
17.64779538,
14.21790258,
5.49899114
],
[
3.93438048,
2.52505189,
10.01359342
],
[
7.97810307,
16.5513928,
11.46830054
],
[
12.42339856,
15.39009737,
16.52959407
],
[
15.6917949,
16.4387015,
16.52150182
],
[
5.66180404,
18.8543919,
9.24643685
],
[
5.94301928,
2.8258976,
7.94244298
],
[
13.86920033,
16.72560841,
6.82766829
],
[
0.79698947,
4.5444739,
9.56017595
],
[
15.48410682,
7.71678934,
11.2972018
],
[
9.83233097,
10.62000855,
3.43171259
],
[
4.8464231,
8.27705156,
6.46572418
],
[
7.11678218,
7.0108086,
6.22849359
],
[
2.43276543,
6.14164714,
17.88349658
],
[
8.61837787,
1.17347252,
1.99102171
],
[
11.79090626,
7.60363341,
5.66054567
],
[
8.73832896,
5.13559507,
1.14830524
],
[
12.41460937,
15.4328043,
13.48050147
],
[
16.99240087,
-0.35131578,
8.16592837
],
[
14.48740536,
13.17270572,
6.42909612
],
[
7.27823992,
18.95459637,
5.24406602
],
[
3.07116236,
5.62507918,
5.75345163
],
[
9.31520159,
17.93079169,
14.73079225
],
[
2.01402073,
17.70930033,
0.57423974
],
[
18.18289033,
18.61599975,
13.80380414
],
[
8.54516046,
2.92778634,
4.13852578
],
[
17.02949356,
3.90412167,
11.75660133
],
[
18.97399453,
8.68702644,
3.40904268
],
[
2.60239286,
4.03191334,
15.50300163
],
[
15.18389997,
12.98999132,
16.84219097
],
[
8.43394047,
14.94709529,
13.80939902
],
[
2.93316827,
10.52429547,
13.94129489
],
[
6.60702874,
6.43447805,
16.80889273
],
[
6.02707797,
13.32920744,
8.90559453
],
[
8.63967325,
13.2109019,
9.72149817
],
[
15.49990412,
4.23332896,
2.00436036
],
[
1.43472817,
12.11310544,
5.52876596
],
[
-0.00722107,
13.65800819,
18.19330571
],
[
11.55090727,
8.32759906,
17.75440783
],
[
10.54309349,
10.07649224,
7.43437381
],
[
3.92961805,
6.21683921,
12.37860081
],
[
4.77258619,
3.1279436,
1.4538553
],
[
16.63370914,
10.39689099,
2.68844557
],
[
8.42429947,
17.13420877,
0.42191966
],
[
18.70329147,
6.64423759,
10.99269715
],
[
19.08840883,
17.71050061,
16.36709092
],
[
5.79495827,
1.2183477,
3.17800712
],
[
12.14640368,
16.48750665,
10.3154071
],
[
12.33289317,
12.72459274,
10.53600793
],
[
15.30199256,
5.8508877,
14.13030111
],
[
19.15469555,
15.04060139,
12.60810698
],
[
6.85771414,
7.19776273,
3.40842318
],
[
17.86189144,
11.54839054,
12.15449592
],
[
2.34686759,
1.52718886,
7.88676523
],
[
17.92329959,
6.55822359,
0.43419354
],
[
12.67009591,
0.76053564,
9.15264036
],
[
13.70030857,
10.30379144,
6.06113123
],
[
5.5154273,
9.79492853,
10.62649396
],
[
17.91069659,
10.93529641,
8.88762897
],
[
19.15010736,
3.04433018,
0.45653434
],
[
5.53083742,
18.48780153,
18.66339166
],
[
18.67260675,
1.47377617,
3.57172007
],
[
16.37200822,
8.88615765,
18.58519888
],
[
5.02259401,
2.37052483,
14.1514997
],
[
12.2093025,
8.0299283,
1.04115074
],
[
8.53052472,
1.36913839,
7.3745725
],
[
15.15410579,
18.49539043,
1.86123602
],
[
15.32789549,
9.03555446,
15.25119338
],
[
0.96526173,
7.15348768,
14.81299244
],
[
12.48029595,
16.46040343,
4.29227846
],
[
7.91231969,
1.70829643,
17.02109156
],
[
2.26002114,
1.86764399,
0.16722685
],
[
15.15540287,
13.82370564,
12.29599408
],
[
9.19110757,
14.25290445,
16.80730525
],
[
10.39309654,
18.69670926,
7.84481332
],
[
13.7420088,
5.24793791,
18.28470163
],
[
9.74399384,
15.41309639,
6.99189443
],
[
2.76555423,
14.37109384,
1.91060259
],
[
4.90237188,
15.21189372,
15.86430688
],
[
7.65658148,
9.13194512,
19.1952923
],
[
13.69959227,
10.12709782,
2.78679153
],
[
18.01320483,
1.10273312,
17.13810002
],
[
19.3003947,
3.13425478,
15.83259612
],
[
10.82130802,
0.93662912,
0.07343036
],
[
9.28049011,
11.01149517,
11.35119528
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8647932399530054121661584193035775510870968054621358561899365995190897018388701573937036105343429546480618653149122537392594432546184894885395747301073208 | 1 | CASTEP | PBEsol | null | [
[
0.3169,
0.04076,
-1.09009
],
[
-0.30184,
0.36553,
2.21161
],
[
-1.19827,
-0.24366,
0.3293
],
[
1.15745,
-0.08874,
-1.15016
],
[
-0.10752,
0.07889,
0.86338
],
[
0.9934,
1.4916,
-0.7172
],
[
0.53394,
0.1559,
0.18444
],
[
0.20805,
0.28714,
-0.06681
],
[
-0.44007,
0.1611,
-0.01768
],
[
1.09109,
0.79361,
-0.39541
],
[
-0.08347,
0.5539,
-0.24823
],
[
-0.79936,
0.92486,
0.51713
],
[
-1.26136,
0.12922,
-0.17338
],
[
-0.4679,
-0.21741,
-0.80242
],
[
1.05562,
0.25956,
-0.43066
],
[
0.64649,
0.45267,
-0.24802
],
[
-0.13981,
0.39487,
-0.91262
],
[
-0.25387,
-0.14181,
-0.13269
],
[
-1.31967,
-0.59715,
-0.15621
],
[
1.16144,
0.2075,
0.21111
],
[
0.85491,
0.36131,
-0.26712
],
[
0.19389,
0.77235,
-0.26527
],
[
-0.36069,
-0.98065,
0.08241
],
[
0.33881,
-0.15736,
0.35615
],
[
0.0917,
0.36971,
1.14532
],
[
-1.43413,
-0.02124,
0.40049
],
[
0.37036,
0.32717,
-0.04715
],
[
-0.74303,
-1.20107,
0.01996
],
[
-0.34862,
-0.74562,
-0.59342
],
[
-0.21119,
-0.62573,
0.26174
],
[
-0.10397,
-0.76603,
0.21286
],
[
-0.16774,
0.71656,
-0.64341
],
[
0.1455,
-0.61571,
-0.04146
],
[
-0.33778,
0.27025,
-1.3156
],
[
-0.01835,
0.00967,
-0.33205
],
[
2.31668,
0.30202,
-0.48091
],
[
-0.34828,
-2.1301,
-2.09796
],
[
-0.07733,
0.26979,
0.10355
],
[
-0.03377,
0.19942,
-0.46762
],
[
0.18259,
-1.92717,
1.13686
],
[
0.44117,
0.16372,
0.36152
],
[
0.22407,
-0.22529,
-0.2061
],
[
-0.09335,
0.92146,
-0.10966
],
[
0.53019,
1.70962,
0.13326
],
[
0.54126,
-0.98267,
-0.42113
],
[
-0.99943,
-1.19078,
-1.01779
],
[
-0.53227,
-0.84861,
0.27919
],
[
-1.04987,
0.01293,
-0.59526
],
[
-0.33293,
0.88047,
-0.24207
],
[
-0.22208,
-0.03131,
0.17833
],
[
0.33295,
-0.03151,
-0.6326
],
[
-0.20328,
-0.0464,
-0.65053
],
[
-1.19875,
-2.71199,
-1.2264
],
[
0.68858,
-0.51585,
-1.09068
],
[
0.09816,
0.3141,
0.28208
],
[
0.04267,
-0.5453,
0.42627
],
[
-0.49852,
-0.56504,
0.01157
],
[
-1.01731,
-0.9555,
-0.49832
],
[
-0.22834,
0.79238,
-0.30228
],
[
0.61024,
-0.18322,
-0.54506
],
[
-0.78834,
-0.17972,
0.85556
],
[
0.64629,
0.1775,
-0.62512
],
[
0.649,
-1.28413,
1.93399
],
[
0.83536,
-0.29184,
0.72047
],
[
0.79991,
0.70393,
0.57105
],
[
0.16016,
-1.79268,
0.69841
],
[
0.16392,
-0.21398,
0.58617
],
[
-0.60358,
-0.35876,
-0.20067
],
[
-0.41782,
-0.06006,
-0.36303
],
[
1.11744,
-0.19662,
1.89623
],
[
-0.19876,
-0.32542,
0.39738
],
[
0.2276,
0.11047,
-0.30497
],
[
0.242,
-0.08669,
0.17058
],
[
0.23534,
-1.28045,
0.35381
],
[
0.52801,
0.3882,
-0.39894
],
[
-0.46346,
0.78338,
-0.01461
],
[
0.51002,
0.04728,
-0.52895
],
[
-0.22788,
-0.97208,
0.16745
],
[
-0.41658,
-0.02214,
0.24289
],
[
-0.36505,
-0.51284,
0.08757
],
[
-0.0793,
-0.16277,
0.29765
],
[
-0.48782,
-0.44222,
-1.15899
],
[
0.30819,
0.09511,
0.52314
],
[
-0.32459,
-0.5025,
0.09103
],
[
-0.25983,
-0.49509,
0.54475
],
[
-1.61207,
-0.34707,
1.01647
],
[
0.33557,
-0.05335,
0.38537
],
[
-0.02585,
0.18802,
-1.24212
],
[
0.63586,
0.24481,
-0.25586
],
[
-0.21589,
-0.15756,
0.70965
],
[
-0.3921,
0.47615,
-0.17364
],
[
-0.35988,
0.47235,
-0.93457
],
[
1.10356,
-0.49207,
0.10968
],
[
-0.31739,
0.74255,
0.33057
],
[
-0.08298,
0.10603,
0.13175
],
[
-0.48315,
-0.24676,
-0.0309
],
[
0.31319,
0.24957,
0.49998
],
[
-0.18396,
-0.47301,
0.00046
],
[
0.37846,
-0.30346,
1.35504
],
[
-0.23877,
-1.04399,
0.36867
],
[
-0.57185,
-0.84451,
-0.37385
],
[
0.51899,
0.00857,
-0.08461
],
[
-0.84916,
-0.81614,
0.01052
],
[
-0.17275,
-0.06197,
0.45151
],
[
0.40207,
0.98006,
-0.52312
],
[
-0.318,
0.31188,
-0.50796
],
[
0.77184,
0.7032,
-0.25323
],
[
0.68187,
-0.80388,
0.53837
],
[
1.34813,
2.00214,
1.71778
],
[
-0.15865,
0.34615,
-0.15746
],
[
0.41364,
0.70693,
0.06051
],
[
0.88953,
-0.69827,
-0.03992
],
[
-0.23673,
-0.34117,
0.14338
],
[
-1.00266,
1.61783,
0.77505
],
[
-0.01093,
0.78948,
0.70286
],
[
-1.063,
-0.21762,
0.33163
],
[
0.13842,
0.37716,
0.08258
],
[
-0.79442,
0.02967,
0.03642
],
[
0.58375,
-0.56347,
-0.36868
],
[
-0.14991,
0.32522,
0.23433
],
[
-0.04295,
-0.17437,
0.56171
],
[
-0.59064,
-0.79942,
-0.48272
],
[
0.38694,
-0.23968,
0.22015
],
[
-0.42133,
0.16427,
-0.10908
],
[
-1.51991,
1.33379,
0.61284
],
[
1.92315,
-0.79331,
1.02205
],
[
0.08324,
0.18113,
0.64708
],
[
-0.53597,
-0.12027,
-0.51519
],
[
0.61452,
0.75971,
-0.04891
],
[
0.56518,
0.81834,
0.31087
],
[
-0.55599,
0.62621,
0.29208
],
[
0.48247,
2.90797,
0.82399
],
[
0.28854,
0.48434,
-1.80697
],
[
0.31727,
-0.25145,
0.47357
],
[
-0.14714,
-0.18254,
0.17676
],
[
0.38669,
-0.13453,
-2.02319
],
[
-0.07965,
0.7381,
0.42185
],
[
0.46534,
0.11373,
0.34819
],
[
0.30129,
0.32895,
0.64864
],
[
0.85875,
-0.27949,
-1.6226
],
[
0.38514,
-0.21771,
0.28171
],
[
0.78034,
0.38674,
0.15552
],
[
0.36288,
0.62188,
-0.19454
],
[
0.00717,
0.68452,
-0.04889
],
[
0.70468,
-0.03999,
-0.04925
],
[
-0.63843,
0.91902,
-0.09541
],
[
-1.3563,
0.15748,
-0.49366
],
[
0.99318,
0.91611,
-0.46641
],
[
-0.55109,
0.54323,
0.53131
],
[
-0.1913,
0.24881,
-0.27878
],
[
0.67046,
-0.09496,
0.33418
],
[
-1.62182,
-0.16702,
0.20655
],
[
0.70475,
-0.17283,
-0.86242
],
[
-0.09331,
-0.34868,
-0.13524
],
[
-0.00163,
0.47231,
-0.84557
],
[
0.07756,
-0.14986,
-0.34644
],
[
-0.21964,
-0.28195,
1.02878
],
[
0.0372,
1.40276,
-2.36943
],
[
-0.20419,
0.12452,
-0.52336
],
[
-0.64386,
-0.13175,
0.27094
],
[
-0.43332,
-0.44192,
-0.01844
],
[
-0.37928,
-0.15988,
-0.08321
],
[
-0.14632,
-0.711,
0.07326
],
[
0.61296,
0.58374,
0.706
],
[
0.01563,
0.44565,
-0.2069
],
[
0.99416,
-0.57628,
0.10276
],
[
-0.37609,
-0.05605,
-0.18141
],
[
0.02977,
-0.73127,
-0.48814
],
[
0.03131,
0.02815,
-0.31964
],
[
0.89786,
-1.09528,
-0.04425
],
[
0.86576,
-0.78176,
0.20655
],
[
-0.52801,
0.06765,
-0.21419
],
[
-0.21089,
0.26204,
-0.24389
],
[
-0.27857,
-0.06428,
0.08565
],
[
-1.0138,
-0.48598,
0.53067
],
[
-0.33499,
0.32187,
0.11874
],
[
0.44637,
0.19468,
-0.3748
],
[
0.03868,
-0.19351,
0.97239
],
[
0.55073,
0.72613,
0.25668
],
[
-0.3115,
0.03418,
0.10944
],
[
-1.02202,
-0.34258,
-0.22694
],
[
-0.10028,
1.03827,
0.64987
],
[
-0.48517,
0.01697,
-0.6894
],
[
0.15116,
0.76213,
-0.31212
],
[
0.28204,
-0.32679,
0.33057
],
[
0.17466,
-0.65915,
-0.33359
],
[
0.25013,
0.39776,
0.39912
],
[
0.18264,
-0.78322,
0.02121
],
[
0.01153,
0.09151,
0.12401
],
[
0.21868,
0.1382,
0.02552
],
[
0.37989,
0.09391,
-0.42912
],
[
-1.31365,
-0.16054,
-0.7316
],
[
0.19775,
0.46737,
1.18864
],
[
-0.37932,
0.55222,
-0.3836
],
[
-0.51074,
-0.47147,
0.34447
],
[
-0.40896,
-0.08197,
1.85554
],
[
-0.07842,
0.18078,
-0.70437
],
[
0.69906,
-0.37085,
1.1672
]
]
| null | [
[
-0.3037728449781235,
0.10915567315909104,
-0.005525917800450646
],
[
0.10915567315909104,
-0.3275320302749255,
0.009723354083657402
],
[
-0.005525917800450646,
0.009723354083657402,
-0.2134804787413278
]
]
| true | null | null | -284,141.639818 | null | 0.991845 | 3.20873 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:01:21 | 2931666641827257089556704750304827978803983055269199615497594928401839926917499264614765898712378167202188247685820855267433059887851948257110714552947696 | PO_2931666641827257089556704 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "domain_iter", "hash": "8424341718576945645153367901973180512669303009465928542448229935863666550702181480260509706794221393799027652856811993165221455212405258631242679738269082", "id": "MD_8424341718576945645153367"} | MD_8424341718576945645153367 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:09 | 12386862761724546229918710699815031532686157810387031718333261454774112944280612241203008522646458578145905492493720832281661441806189507432979316492033002 | CO_1238686276172454622991871 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb96Te144 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 240 | [
[
16.926341,
0,
0
],
[
0,
17.953086,
0
],
[
0,
0,
25.389464
]
]
| [
[
1.43657241,
3.34074615,
25.05229192
],
[
14.11939509,
15.73600555,
4.47418213
],
[
9.21239806,
8.76823334,
8.37925941
],
[
3.77623282,
12.75900688,
21.31310939
],
[
7.39852058,
6.20234239,
22.82721007
],
[
14.77259952,
10.2183041,
10.62500828
],
[
0.88311492,
9.35962595,
25.36950788
],
[
7.80451579,
6.16514359,
2.16993593
],
[
16.3715971,
4.7558802,
5.09241557
],
[
2.93331797,
10.24670588,
9.65860912
],
[
3.31388982,
6.60596367,
22.80550208
],
[
11.77560465,
6.49296694,
22.96080943
],
[
10.21780579,
10.63120712,
12.39059161
],
[
3.11561466,
12.09030828,
2.06985066
],
[
1.08022216,
15.55710305,
25.12660688
],
[
8.86940268,
2.4268084,
11.42330381
],
[
1.99018225,
2.73484745,
12.10790532
],
[
13.23749887,
9.20553461,
17.01888778
],
[
5.33655372,
14.96840341,
25.20980815
],
[
7.96235392,
0.28177368,
2.09397065
],
[
8.47080428,
14.4316959,
14.07490326
],
[
7.33149227,
5.70252847,
6.28693908
],
[
5.82865323,
8.20463211,
16.91519721
],
[
9.22306165,
2.95159506,
7.8624061
],
[
9.65128115,
10.94879722,
18.22859418
],
[
12.4268964,
16.94060376,
11.45039437
],
[
13.11559537,
10.95080796,
20.75860349
],
[
11.80439636,
15.02010829,
22.96411006
],
[
5.24193547,
8.94925431,
25.14879727
],
[
17.00850146,
9.42183339,
5.85183983
],
[
11.3860957,
17.49869339,
7.39039057
],
[
15.14670551,
0.89591285,
20.44849658
],
[
9.93980756,
6.15367157,
13.61489695
],
[
3.47648425,
14.26509126,
14.87241172
],
[
15.66290813,
12.51249305,
18.5652077
],
[
8.10770041,
12.4955992,
23.01978916
],
[
7.57188016,
12.14879944,
2.53523954
],
[
1.19298544,
0.09737754,
10.06039738
],
[
3.13208399,
7.42536046,
12.85679295
],
[
9.78738586,
5.59095004,
16.78081078
],
[
9.23071236,
0.34247307,
21.14340621
],
[
11.8903991,
0.18550924,
1.65663714
],
[
9.99864352,
3.2904057,
24.9781039
],
[
6.12222369,
11.52110569,
13.2420019
],
[
14.00380511,
7.33405107,
7.96868639
],
[
6.96840533,
10.49659489,
10.7681033
],
[
15.24420123,
12.16429295,
14.11250506
],
[
11.60239741,
16.1761075,
17.90929628
],
[
7.20471397,
3.62795962,
19.82630237
],
[
9.57941191,
9.24253592,
0.25478327
],
[
2.69595989,
6.25998974,
5.87111043
],
[
5.3458632,
16.91010147,
14.99709937
],
[
16.64749646,
6.14128394,
13.31639303
],
[
9.28160987,
15.2543063,
4.41796985
],
[
15.87169454,
6.36230438,
22.73441158
],
[
12.04669693,
10.96779158,
7.35388052
],
[
3.58234159,
0.32674617,
22.91218861
],
[
0.58221535,
8.39437828,
9.77418196
],
[
11.94530815,
12.46599456,
2.68991215
],
[
9.78081844,
15.16430748,
25.26459862
],
[
15.97310025,
15.74060154,
9.41024938
],
[
5.14230703,
9.15018525,
4.66564407
],
[
2.40567314,
10.07780325,
15.50940798
],
[
3.30530817,
14.29719138,
10.61211044
],
[
16.00360152,
0.92084969,
2.11776058
],
[
14.15050571,
3.61524883,
24.90569315
],
[
16.17609786,
3.90368311,
9.14310144
],
[
7.77035844,
16.08720382,
9.70108569
],
[
11.78540501,
6.07435484,
2.15008137
],
[
0.880339,
8.8851977,
12.80449065
],
[
16.2959025,
17.84999938,
13.81989149
],
[
3.52145754,
0.24128948,
2.05657197
],
[
13.73059704,
9.65475673,
25.44869762
],
[
15.51820484,
3.409686,
17.72760928
],
[
1.22154018,
0.96991547,
18.20079272
],
[
3.2766688,
12.77200491,
6.74021718
],
[
9.45442781,
5.83188046,
8.44372326
],
[
7.56048873,
16.07670126,
18.78899043
],
[
1.81944625,
15.43100057,
18.69020003
],
[
16.28310619,
12.38969394,
1.96930839
],
[
13.18639825,
13.71809664,
9.13672868
],
[
4.54582277,
3.58309486,
10.69330594
],
[
7.54547507,
11.92630684,
6.74245145
],
[
14.17459189,
15.46730171,
24.9410099
],
[
5.05027851,
2.4908291,
6.68654385
],
[
7.73112318,
2.52770474,
15.62399063
],
[
0.77869632,
0.92151395,
6.81539538
],
[
13.12800237,
4.47306524,
9.30828529
],
[
1.1577448,
0.16349875,
4.03235467
],
[
11.89209173,
5.48673238,
6.78551198
],
[
9.51576887,
0.18288809,
25.01260819
],
[
1.17919047,
9.74324749,
20.88958774
],
[
1.15872653,
5.55046583,
15.74309261
],
[
9.61785163,
6.18605894,
25.16128889
],
[
11.17700461,
2.38167434,
16.84281185
],
[
15.91810657,
15.21439659,
1.8586611
],
[
14.79240334,
6.94118369,
10.74769017
],
[
3.60390575,
0.36202398,
12.2612069
],
[
8.24107998,
1.27976778,
18.39690094
],
[
10.7270009,
3.24685151,
13.73460828
],
[
10.12929795,
0.4767442,
3.985308
],
[
3.68164843,
3.48478376,
22.71519176
],
[
4.60210285,
15.09509833,
19.78390197
],
[
6.45711134,
17.60910487,
21.66170673
],
[
4.57092453,
17.84350036,
17.9241999
],
[
13.89830323,
18.03620879,
9.24907706
],
[
13.80089213,
16.26639357,
20.47180411
],
[
3.82687644,
4.77320493,
13.98370431
],
[
1.11810331,
0.40922264,
24.99658743
],
[
3.63503329,
3.16195137,
1.92594318
],
[
13.67470626,
1.08982413,
13.43150886
],
[
9.7325953,
12.26459684,
4.71213218
],
[
1.18201717,
13.2225017,
8.65430348
],
[
11.19819638,
1.92297299,
9.8360053
],
[
13.78479518,
0.6012668,
3.69777232
],
[
2.16230621,
16.71769825,
16.04139342
],
[
5.47975056,
6.30630871,
20.48548903
],
[
15.0649005,
15.38699756,
17.93179135
],
[
1.37617923,
6.48415198,
25.4085061
],
[
2.9339781,
9.12970078,
1.99386
],
[
11.95949242,
9.39614253,
9.56829879
],
[
6.23515623,
1.69421477,
9.49129255
],
[
6.97294159,
5.32350292,
11.08509076
],
[
5.19371233,
5.0435784,
8.0879407
],
[
15.32869753,
0.41128725,
17.52649934
],
[
15.10909518,
2.33472702,
6.77507691
],
[
1.07038795,
3.33040517,
19.90518744
],
[
0.86390352,
17.44659354,
20.8797874
],
[
6.54507754,
5.25224712,
17.26171262
],
[
4.74079729,
2.31980801,
19.9860021
],
[
0.92152078,
12.23809809,
25.07130863
],
[
3.3313578,
15.10050221,
2.00619928
],
[
3.17472144,
11.75230553,
12.78951087
],
[
11.54950259,
14.58320199,
13.24360143
],
[
16.0380974,
6.57598201,
17.67589094
],
[
14.13239452,
12.67089313,
4.64457082
],
[
16.72799814,
6.29273617,
7.54267658
],
[
8.88719227,
17.42889179,
12.02630358
],
[
7.26825546,
14.69889168,
6.58831201
],
[
3.10539115,
15.41159329,
22.72679474
],
[
11.76140345,
17.97619162,
23.01648853
],
[
5.32907227,
0.0631051,
25.21001127
],
[
7.82557216,
3.17060475,
1.72737218
],
[
3.33178096,
4.13678598,
18.19690813
],
[
11.82599437,
14.77540773,
6.39799259
],
[
5.80676747,
14.13670874,
16.5393062
],
[
15.67050806,
9.59912012,
19.19941112
],
[
10.42129426,
4.08800745,
19.20009663
],
[
9.4618754,
14.25480414,
17.18620435
],
[
11.95739356,
3.62113745,
22.60500148
],
[
15.99740648,
15.87169497,
22.98889018
],
[
4.79809296,
1.99119472,
15.77470249
],
[
5.79415735,
6.13430019,
25.19170546
],
[
7.14838311,
9.16436819,
2.30043778
],
[
4.12650653,
16.81229306,
8.97019919
],
[
5.51069191,
0.05069951,
4.28650321
],
[
6.6465171,
8.55193456,
7.12618781
],
[
0.2000355,
11.62189432,
12.16708816
],
[
2.78692205,
7.81386524,
17.33518972
],
[
1.19435647,
6.695765,
20.79770327
],
[
7.58741854,
15.18780807,
23.4303114
],
[
14.94430032,
15.52399756,
12.07700634
],
[
13.95429556,
6.69474168,
20.6087041
],
[
3.21146853,
9.69080653,
23.2462124
],
[
5.4944934,
11.97680887,
0.11069806
],
[
7.16964259,
15.26480886,
2.27677479
],
[
6.10580514,
11.31450158,
16.80878997
],
[
2.40760274,
3.00319223,
5.01888769
],
[
8.23769471,
17.11699283,
15.71320921
],
[
12.97480206,
13.70190295,
15.71369161
],
[
14.78649604,
13.17340001,
21.32179258
],
[
-0.07208929,
14.40079864,
15.36039721
],
[
3.23052759,
10.65190703,
18.97430813
],
[
16.54639542,
10.07220189,
15.81359915
],
[
12.13349521,
3.19749848,
1.7873421
],
[
16.47550791,
15.96309414,
6.31418197
],
[
14.24690122,
8.87437199,
13.28518937
],
[
6.41838388,
9.28718525,
19.72060604
],
[
10.51960245,
8.91209142,
5.6988937
],
[
12.41589428,
5.53965808,
11.97100533
],
[
16.12179816,
3.27489423,
22.81911083
],
[
1.33965218,
15.16100411,
4.02648971
],
[
11.80209438,
17.55770519,
15.33490619
],
[
11.5807994,
9.33619717,
2.37985602
],
[
1.20344592,
12.34879681,
4.23336306
],
[
12.90269585,
12.17730894,
11.59209297
],
[
1.71243792,
15.94300463,
12.57910838
],
[
7.98332566,
3.13803786,
22.79890082
],
[
5.57741555,
15.19680257,
12.5499105
],
[
6.96410604,
5.21601779,
14.27139232
],
[
12.75420106,
11.86880311,
17.96139546
],
[
4.77114622,
7.80086721,
10.26389394
],
[
16.02900796,
1.81241789,
11.38750467
],
[
9.70932158,
6.93599525,
20.76759136
],
[
10.05109825,
12.22299954,
0.46790243
],
[
12.18380029,
15.49159224,
2.29853357
],
[
8.91346195,
11.36539858,
14.64751184
],
[
0.90574543,
7.15570511,
3.92998435
],
[
7.31097754,
3.00085832,
5.27026877
],
[
7.9525705,
13.38589273,
11.49881208
],
[
11.56529487,
8.74080103,
14.16650845
],
[
11.14689264,
2.82213535,
5.75106905
],
[
8.38439531,
17.89969352,
7.49496977
],
[
9.74447759,
12.05210412,
8.70381293
],
[
12.66400059,
6.03744329,
16.6634099
],
[
14.34669893,
0.65496448,
25.02979685
],
[
16.31839761,
3.86565848,
1.90944003
],
[
9.84131318,
6.16273788,
4.27713449
],
[
3.51255428,
15.59040602,
6.27599622
],
[
13.92589316,
6.44393706,
4.21993203
],
[
5.62755137,
8.72528956,
14.12928749
],
[
6.95213911,
12.47840014,
20.1534964
],
[
15.14790728,
11.69749476,
8.1775909
],
[
1.00960546,
12.80229177,
21.1214951
],
[
1.76685611,
5.70951222,
10.7444911
],
[
11.59269861,
9.33039833,
23.29348758
],
[
5.62987028,
3.27724608,
24.86760896
],
[
13.86360423,
6.55935745,
25.01479168
],
[
15.99369961,
9.56766631,
2.11247957
],
[
5.10366419,
6.15948837,
4.0159023
],
[
8.60399766,
8.42231328,
11.63330007
],
[
13.58839885,
3.59402829,
15.52601269
],
[
2.35660368,
2.79166897,
8.65173914
],
[
8.87414206,
8.57324488,
16.61478907
],
[
0.87917108,
2.1865602,
14.94169956
],
[
10.71899474,
15.64559381,
9.55204954
],
[
5.2909203,
12.34610385,
8.87168807
],
[
10.50030642,
12.09809992,
20.9205121
],
[
6.275424,
1.62254605,
13.0426946
],
[
13.5848951,
12.48750236,
25.26640127
],
[
1.94268694,
12.54030238,
16.87371083
],
[
2.96732299,
9.11341733,
6.92533176
],
[
5.34095457,
12.31779184,
4.33441313
],
[
14.17110506,
9.80337238,
4.98694774
],
[
10.02699514,
15.61169838,
20.52070421
],
[
11.85119769,
0.94133416,
19.37381135
],
[
13.9788049,
3.77063279,
19.92029417
],
[
7.5499267,
9.31082946,
23.14150625
],
[
15.72670351,
9.58405748,
23.36528898
],
[
11.51229849,
8.52757223,
19.18100376
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8906615341151019487604910562840504495302710383815681756033855866994348454356433038778541656172143672328893110003464932522268148246076133588377386987317269 | 1 | CASTEP | PBEsol | null | [
[
0.11362,
0.83667,
0.15021
],
[
0.34274,
-0.08063,
0.27233
],
[
0.60931,
0.04465,
-0.3462
],
[
0.82143,
-0.74769,
-0.42645
],
[
0.97012,
0.37902,
-0.57499
],
[
0.48461,
0.13916,
-0.2831
],
[
0.04911,
-0.27257,
-0.65569
],
[
-0.01257,
-0.03473,
0.03501
],
[
-0.32121,
-0.01448,
-0.51458
],
[
0.28257,
-0.42605,
0.25003
],
[
-0.3835,
0.27499,
0.24532
],
[
-0.17548,
0.04963,
-0.38473
],
[
0.44213,
0.10531,
-0.82796
],
[
0.65438,
-0.49677,
-0.44787
],
[
0.25098,
-0.93624,
0.00462
],
[
-0.56119,
0.03445,
0.44191
],
[
-0.36632,
0.41132,
0.71072
],
[
0.68094,
-0.16503,
-0.25218
],
[
-0.37219,
-0.08005,
-0.19001
],
[
-0.55217,
-0.1812,
0.52893
],
[
0.61671,
-0.00464,
0.96408
],
[
0.3316,
0.55676,
-0.05915
],
[
0.08793,
0.05445,
0.49129
],
[
-0.32857,
-0.69562,
-0.34215
],
[
-0.09966,
0.2941,
0.50293
],
[
0.14061,
0.42785,
0.68609
],
[
0.00177,
-0.75701,
0.49113
],
[
-0.1344,
0.29995,
0.43271
],
[
0.37331,
0.9945,
0.30738
],
[
-0.08778,
-0.35048,
-0.04512
],
[
-0.04571,
0.00451,
0.33599
],
[
-0.12803,
-0.02164,
0.03446
],
[
-0.57477,
-0.43475,
0.21261
],
[
-0.04032,
-0.32564,
-0.32048
],
[
0.352,
0.02429,
0.42134
],
[
-0.06007,
-1.34238,
-0.70826
],
[
0.28862,
0.15577,
-0.81303
],
[
0.28391,
-0.38883,
-0.39707
],
[
2.30019,
-1.19376,
-0.43787
],
[
-0.19495,
0.39342,
-0.17139
],
[
0.54382,
0.42179,
0.25143
],
[
-0.44136,
0.95832,
-1.1675
],
[
0.30413,
-0.3102,
0.08962
],
[
-0.45328,
-0.16143,
0.89988
],
[
-0.28548,
0.5268,
0.00318
],
[
-0.51844,
-0.12515,
-0.69763
],
[
-0.26646,
0.08354,
0.65739
],
[
0.21642,
-0.22142,
0.02851
],
[
0.7549,
0.55896,
-0.15325
],
[
0.16975,
-0.07161,
-0.56459
],
[
0.85892,
-0.72611,
0.26841
],
[
0.52657,
0.53205,
0.12882
],
[
0.27728,
0.13688,
-0.39682
],
[
0.2526,
-0.45103,
0.5074
],
[
0.63823,
0.33919,
0.46441
],
[
0.26022,
0.42056,
-0.98309
],
[
-0.35112,
-0.04542,
0.1243
],
[
0.05019,
0.08102,
0.62087
],
[
0.37718,
-0.35833,
-0.36526
],
[
0.45887,
0.05997,
0.29722
],
[
-0.41003,
0.21857,
-0.27013
],
[
-0.07875,
-0.2463,
-0.51195
],
[
0.64008,
-0.48332,
-0.57225
],
[
0.018,
0.17168,
-0.2503
],
[
0.73099,
-0.00587,
-0.7268
],
[
-0.46764,
-0.06054,
0.05181
],
[
-0.11534,
-0.1986,
-0.18612
],
[
-0.17561,
0.21757,
-0.185
],
[
0.14737,
0.36602,
-0.40233
],
[
-1.58663,
0.38402,
0.00484
],
[
-0.16755,
-0.06621,
0.03414
],
[
-0.21889,
0.37668,
0.61808
],
[
-0.30466,
-0.56142,
0.10289
],
[
0.975,
0.79775,
-0.76799
],
[
0.28818,
-0.07007,
0.05481
],
[
-0.01898,
-0.01375,
-0.03172
],
[
-0.04344,
0.0717,
0.27849
],
[
0.14916,
-0.0059,
-0.55573
],
[
-0.13613,
-0.43951,
0.14821
],
[
-1.24456,
0.04769,
0.17673
],
[
0.57177,
-0.02553,
-0.24235
],
[
0.5264,
0.36137,
0.29494
],
[
-0.10383,
-0.13359,
0.28893
],
[
-0.92149,
0.03457,
0.46532
],
[
-0.74874,
-0.55259,
0.39954
],
[
-0.22627,
-0.1648,
-0.30919
],
[
-0.3324,
-0.26238,
0.06297
],
[
-0.04159,
-0.35559,
0.13346
],
[
0.376,
0.44694,
0.15471
],
[
-0.14852,
0.24573,
-0.07929
],
[
0.13094,
0.09767,
-0.31035
],
[
-0.22215,
0.17471,
0.15363
],
[
0.32191,
-0.01052,
0.49569
],
[
0.1213,
0.46018,
0.16737
],
[
-0.0714,
-0.63915,
-0.13985
],
[
0.22297,
1.27719,
0.49995
],
[
-0.28427,
-0.41838,
0.01291
],
[
0.15183,
-0.36141,
-0.11316
],
[
0.07775,
-0.33487,
-0.06526
],
[
-0.5091,
-0.07688,
-0.51853
],
[
-0.46504,
-0.25688,
0.17644
],
[
-0.58115,
0.15316,
0.37764
],
[
-0.63172,
-0.06818,
-0.30993
],
[
-0.38233,
0.33277,
-0.35878
],
[
-0.01853,
0.49324,
0.33455
],
[
0.48574,
-0.37815,
-0.54411
],
[
0.16138,
-0.27039,
0.14444
],
[
-0.1976,
-0.21269,
0.14838
],
[
0.53132,
0.57573,
-0.13916
],
[
0.0188,
0.24392,
-0.17455
],
[
-0.0645,
0.06692,
0.3681
],
[
-0.10634,
0.13631,
-0.33882
],
[
-0.04574,
-0.07736,
0.58685
],
[
0.53873,
0.17164,
-0.20397
],
[
-0.00948,
0.54983,
1.80602
],
[
-0.00577,
-0.14246,
0.34464
],
[
0.04811,
0.5485,
0.20803
],
[
0.37599,
-0.32863,
-0.10063
],
[
0.10514,
-0.86364,
-0.62175
],
[
0.96345,
0.14204,
0.64918
],
[
0.44284,
-1.18741,
0.40951
],
[
0.51368,
-0.5598,
-0.19029
],
[
0.3496,
-0.02127,
0.52016
],
[
-0.48377,
0.28489,
-0.26448
],
[
0.21108,
0.44331,
0.11582
],
[
0.5528,
0.15753,
0.23291
],
[
0.03904,
0.17845,
-0.25167
],
[
0.34631,
0.06807,
-0.69987
],
[
-0.1577,
-0.1478,
0.21823
],
[
-0.37318,
-0.9368,
-0.35355
],
[
0.84057,
0.723,
-0.3964
],
[
0.21967,
0.18362,
-0.43605
],
[
0.47008,
0.25373,
-0.36304
],
[
-0.53829,
-0.20049,
0.51745
],
[
0.07967,
-0.27638,
-0.34106
],
[
0.26776,
-0.25897,
0.04439
],
[
0.20464,
0.19814,
-0.43763
],
[
-0.02409,
0.23386,
0.23031
],
[
0.20969,
0.59523,
-0.08137
],
[
0.16055,
-0.21051,
0.7777
],
[
0.12117,
0.01989,
-0.06556
],
[
0.77679,
0.11325,
-0.4065
],
[
-0.10859,
0.1969,
-0.12166
],
[
-0.14832,
-0.00902,
0.02693
],
[
0.16871,
0.47127,
-0.39763
],
[
0.10258,
0.34672,
-0.22137
],
[
-0.19676,
-0.31147,
-0.05946
],
[
-0.13361,
0.52421,
0.53339
],
[
-0.04621,
-0.26854,
-0.02366
],
[
0.04381,
-0.91482,
0.60495
],
[
0.65071,
-0.19764,
-0.61781
],
[
0.08134,
0.0841,
-0.17239
],
[
-0.95498,
0.0104,
0.35487
],
[
0.20832,
-0.10016,
0.19751
],
[
-0.36821,
-0.543,
-0.17323
],
[
-0.08886,
0.12162,
-0.34161
],
[
-0.64605,
0.36852,
0.10263
],
[
-0.22991,
0.60906,
-1.2564
],
[
-0.17857,
-0.23897,
-0.19788
],
[
0.22335,
-0.07938,
-0.15745
],
[
0.18533,
0.56158,
-0.59613
],
[
0.07414,
-0.05812,
0.39798
],
[
-0.04764,
0.03878,
-0.12195
],
[
-0.12442,
-0.08589,
-0.59642
],
[
0.33182,
0.24734,
-0.19303
],
[
0.23175,
-0.28431,
0.02586
],
[
-0.08787,
-0.29725,
0.35606
],
[
-0.15851,
0.65218,
-0.29146
],
[
-0.29925,
0.37186,
-0.05865
],
[
-0.5798,
0.60015,
-0.55948
],
[
-0.21008,
-0.04337,
-0.2326
],
[
-0.26527,
-0.00235,
-0.1136
],
[
0.53997,
0.21357,
0.40055
],
[
-0.80681,
-0.26018,
0.08389
],
[
-0.16531,
0.32902,
0.16962
],
[
-0.36315,
0.00481,
0.32747
],
[
0.1127,
0.02018,
0.67194
],
[
-0.05765,
-0.02845,
0.57945
],
[
0.03786,
0.22797,
0.54023
],
[
0.34997,
-0.16187,
-0.35336
],
[
0.50286,
0.31404,
-0.23509
],
[
-0.59401,
1.10686,
0.15078
],
[
-0.25786,
0.42568,
-0.10099
],
[
0.36465,
0.04544,
0.12495
],
[
-0.37776,
-1.49337,
0.93858
],
[
0.24869,
0.60107,
0.28039
],
[
-0.23843,
-0.01876,
-0.43877
],
[
-0.33711,
0.09009,
-0.34486
],
[
0.00524,
0.11451,
0.01801
],
[
0.23873,
0.22866,
-0.70312
],
[
-0.25416,
0.16884,
0.08274
],
[
-0.24591,
0.9789,
0.42137
],
[
0.1651,
-0.39742,
0.15331
],
[
-0.64135,
-0.64665,
0.49795
],
[
-0.96492,
-0.01673,
-0.51707
],
[
-0.89358,
-1.50602,
-0.46356
],
[
-0.49873,
0.46749,
1.04329
],
[
-0.46843,
0.41377,
-0.0659
],
[
0.75611,
-0.21019,
-0.33096
],
[
0.17549,
-0.35348,
-1.1842
],
[
0.1253,
0.20388,
0.38621
],
[
0.32706,
0.00824,
0.1526
],
[
-0.0586,
0.12427,
-0.27639
],
[
-0.66378,
0.00859,
0.18503
],
[
-0.0871,
0.41624,
0.20582
],
[
-0.5477,
-0.52798,
-0.08275
],
[
-0.08339,
-0.33394,
-0.27585
],
[
-0.35083,
-0.05138,
0.00305
],
[
0.21305,
0.44684,
0.57156
],
[
0.34796,
-0.03285,
0.40417
],
[
-0.15435,
-0.13088,
-0.66993
],
[
0.16325,
-0.35361,
0.40306
],
[
0.21413,
0.21057,
-0.27049
],
[
-0.45443,
0.16748,
-0.17857
],
[
-0.60632,
0.15758,
0.38375
],
[
-0.08668,
0.84375,
0.24765
],
[
-0.03915,
-0.7519,
0.55359
],
[
0.19821,
-0.09875,
0.76515
],
[
-0.55865,
-1.02301,
0.472
],
[
-0.28136,
0.29076,
0.17698
],
[
0.24016,
-1.02542,
0.23809
],
[
-0.19427,
-0.08401,
-0.05637
],
[
-0.49413,
-0.06804,
0.30203
],
[
0.15193,
-0.54866,
-0.50583
],
[
-0.00465,
0.35878,
0.17971
],
[
-0.19502,
-0.54956,
-0.25315
],
[
-0.07706,
0.22445,
-0.19605
],
[
-0.44473,
0.48692,
0.21746
],
[
0.04986,
0.07468,
-0.1225
],
[
0.17619,
0.25572,
0.38699
],
[
-0.30012,
0.84289,
0.76257
],
[
0.07834,
0.19906,
-0.274
],
[
-0.45619,
-0.21327,
0.30312
],
[
-0.08777,
-0.67393,
0.00679
],
[
-0.54371,
-0.15684,
0.05017
],
[
0.31971,
0.10606,
-0.17647
],
[
-0.77992,
-0.02567,
0.73932
],
[
-0.25405,
-0.25884,
0.05779
],
[
0.04607,
-0.26802,
-1.07448
],
[
0.15788,
0.41057,
-0.41156
]
]
| null | [
[
-0.010337249752936404,
0.027762366911267697,
-0.03789793915470448
],
[
0.027762366911267697,
0.13809258823706486,
0.03227711783555048
],
[
-0.03789793915470448,
0.03227711783555048,
-0.06683460417270094
]
]
| true | null | null | -310,612.767325 | null | 0.666516 | 2.628244 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:43:27 | 4480620186016716925459743706516375933078290066656234357912428889441985231753941742801191550570645595993189077684938914761562919687953285810732424946615678 | PO_4480620186016716925459743 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "6830794917602741578894269978162162720964114931162186492929959783573146137971054869318665608003661694840744551948200358608086935010144292154996568265861043", "id": "MD_6830794917602741578894269"} | MD_6830794917602741578894269 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12411913936503471535917035143688163717597655117433951688710286810616694774998125429442634226322452814893080083330879469911608416759097061621870995097851088 | CO_1241191393650347153591703 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge144Te144 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 288 | [
[
17.261897,
0,
0
],
[
0,
18.309,
0
],
[
0,
0,
25.892801
]
]
| [
[
2.27052636,
18.1019069,
2.46509823
],
[
0.04360355,
3.03090848,
0.27798511
],
[
1.8337831,
18.08270076,
6.62770259
],
[
0.4032897,
2.99687205,
4.44090019
],
[
1.88184023,
17.982697,
10.48389155
],
[
0.76710144,
3.13774149,
8.23246072
],
[
0.21090586,
15.25449122,
21.75329301
],
[
0.32095045,
9.00685622,
21.56859966
],
[
11.43719783,
2.70733352,
15.96640734
],
[
10.96099388,
6.34470932,
19.69069838
],
[
2.38735488,
5.86420792,
1.88245842
],
[
4.63820268,
8.8772285,
25.75070131
],
[
2.60697799,
6.02296526,
6.12750546
],
[
10.9333058,
15.04029423,
6.18762855
],
[
2.74871543,
5.83436425,
10.8664059
],
[
15.11270451,
9.37005186,
20.34309339
],
[
10.69940709,
0.14121732,
1.9947296
],
[
15.29749312,
6.03966307,
23.49279728
],
[
10.81109157,
8.98898664,
23.6337059
],
[
6.4649084,
12.07899657,
14.19539154
],
[
2.03381397,
12.32230487,
6.60566782
],
[
10.93320223,
6.22009826,
2.15927835
],
[
10.78150468,
0.59777054,
6.32972824
],
[
2.5628048,
6.19179255,
23.52239275
],
[
13.10889172,
9.42726748,
25.85339216
],
[
12.09670587,
14.15280207,
13.45669582
],
[
13.12109589,
9.21167901,
8.5900403
],
[
5.92438662,
17.9891967,
15.01689244
],
[
11.13359559,
11.81719618,
10.18749666
],
[
16.24869269,
5.20837954,
15.21569737
],
[
17.06989292,
15.16089561,
4.08699739
],
[
4.26315344,
15.12889148,
8.43002279
],
[
6.36100904,
0.21002254,
2.46533126
],
[
4.73203835,
3.14376515,
0.17708087
],
[
6.4310233,
0.1273574,
6.66690429
],
[
4.00084165,
2.61904752,
4.46021622
],
[
6.32869477,
18.10959668,
10.74320796
],
[
4.36926232,
2.42909165,
8.55692341
],
[
0.35701055,
1.78644575,
15.6629955
],
[
2.05023003,
13.35899707,
14.76619834
],
[
2.02706456,
0.31780762,
24.03180771
],
[
4.20335823,
8.86763459,
4.03635107
],
[
5.95661458,
0.02596216,
24.24001173
],
[
12.61309552,
9.52324326,
12.20589228
],
[
6.84864037,
6.42034379,
2.12647217
],
[
13.37919577,
2.88300838,
12.61751014
],
[
6.73735292,
6.01426848,
5.96795402
],
[
15.38860141,
17.92039147,
10.61239753
],
[
6.74085709,
6.20728196,
11.100192
],
[
15.88700417,
9.42345921,
13.80630042
],
[
0.29355582,
14.6708003,
12.56178883
],
[
6.50252208,
11.47760085,
23.60359257
],
[
6.45349829,
12.94849098,
20.14540185
],
[
4.47511227,
14.62599818,
4.13896424
],
[
17.18730834,
15.05499636,
8.17906977
],
[
12.58490684,
15.78530575,
4.44211715
],
[
8.71770679,
2.74697251,
21.76730102
],
[
8.7053818,
15.60320444,
12.62859226
],
[
6.8805231,
12.25370105,
6.38006384
],
[
12.72579844,
15.20249366,
8.5832046
],
[
15.80140242,
8.15682428,
17.98759939
],
[
11.10050453,
12.34420244,
6.40189148
],
[
8.42492776,
2.8521394,
13.03839762
],
[
10.70589757,
6.34135877,
23.44499916
],
[
15.4614984,
0.06503357,
23.9556052
],
[
6.57124169,
11.94470006,
10.49769242
],
[
14.84359154,
17.22349601,
14.52350512
],
[
1.14927984,
8.49297752,
12.77058838
],
[
9.11279709,
3.208341,
0.15067021
],
[
4.82663354,
10.71160721,
19.46219441
],
[
8.97463287,
3.15960244,
4.23059886
],
[
15.17479556,
6.04596136,
10.38008731
],
[
8.73143,
3.01023762,
8.63796788
],
[
10.64919224,
15.10109842,
15.40499963
],
[
8.10881064,
16.20179888,
15.53179668
],
[
15.17660806,
12.3414927,
1.91635209
],
[
4.49689679,
15.64529683,
22.14629394
],
[
6.67538271,
4.59484495,
18.27179877
],
[
15.06979144,
0.26007935,
6.44127443
],
[
0.08366841,
3.420524,
17.5768101
],
[
8.61111458,
9.35831579,
12.91939431
],
[
8.94632336,
14.18189507,
9.06393035
],
[
0.13585113,
15.23350911,
25.81450117
],
[
14.94100042,
3.46431913,
18.23119886
],
[
13.16380182,
12.22669527,
0.1377497
],
[
10.88989213,
12.79650797,
1.75338281
],
[
8.17335287,
9.03111565,
8.44996025
],
[
15.02339146,
18.05060508,
2.12393468
],
[
4.60019198,
14.82979566,
0.44136869
],
[
6.56677086,
8.04264936,
21.15669698
],
[
14.75909455,
7.40024147,
14.89649091
],
[
8.99643465,
9.41604407,
17.15470566
],
[
17.06870185,
9.23048235,
25.7234103
],
[
10.60289583,
3.96212253,
13.09189215
],
[
9.15805779,
3.39247461,
17.39320425
],
[
5.04848344,
6.83553699,
15.70520077
],
[
4.2657082,
9.14296533,
8.03223169
],
[
14.50629407,
15.06129465,
13.49600109
],
[
12.77150795,
15.39730142,
21.62261204
],
[
7.526774,
5.89533322,
15.64210001
],
[
6.58506847,
12.39839708,
2.54774805
],
[
2.33807216,
11.89929374,
10.26698756
],
[
2.11675738,
0.21666871,
19.49629523
],
[
12.99760427,
9.18610133,
21.90279804
],
[
8.98310846,
9.14111612,
4.50407863
],
[
0.60815389,
8.97064102,
8.62256166
],
[
2.50485661,
11.95229829,
2.06640088
],
[
4.77631511,
14.5289971,
18.51050451
],
[
6.59237025,
15.59439781,
20.2463061
],
[
8.82038056,
16.12239275,
7.20653616
],
[
8.95588645,
11.80000403,
8.08015927
],
[
2.47466555,
12.51010028,
18.86021268
],
[
10.69609281,
18.25070414,
10.85009344
],
[
14.60069939,
0.33005634,
20.21311153
],
[
6.52974409,
13.70750888,
16.28191112
],
[
12.29330162,
14.88250727,
17.43590148
],
[
12.47399915,
11.80079131,
14.5142096
],
[
9.00566976,
9.10231935,
21.56039164
],
[
14.98600219,
12.45460571,
23.53109273
],
[
15.453299,
12.88239549,
14.09238998
],
[
13.13419767,
9.30743508,
4.42016006
],
[
13.21450001,
2.8212155,
8.84850224
],
[
17.25350772,
9.1229719,
4.36228965
],
[
4.23732964,
12.10499535,
0.2129165
],
[
11.24029137,
6.1414428,
10.51949416
],
[
2.25081327,
5.74895276,
15.23131072
],
[
13.1494054,
3.20118218,
-0.00616249
],
[
10.96360043,
12.68269923,
23.87678751
],
[
3.94876251,
3.23342433,
21.6849878
],
[
10.51410063,
0.66613635,
24.0412068
],
[
6.48486316,
0.06613211,
19.37931155
],
[
2.88530882,
3.39536743,
6.61063924
],
[
0.08078568,
17.93240218,
8.79537021
],
[
2.23574364,
2.98363464,
10.49310939
],
[
14.39189948,
10.71810691,
15.86571024
],
[
10.41739948,
18.20460208,
19.82679094
],
[
14.29329953,
16.709599,
17.18740827
],
[
8.89619481,
6.07401075,
4.30164871
],
[
4.16593444,
16.08090455,
16.48599818
],
[
3.30228721,
7.35642804,
18.972691
],
[
15.17590032,
6.15499146,
2.1501382
],
[
9.27350535,
15.01700518,
4.03904392
],
[
0.19604336,
3.15024654,
22.01139245
],
[
0.07320771,
15.63960273,
17.18049489
],
[
8.67769372,
11.69439772,
21.73449484
],
[
13.04959711,
0.24166049,
4.42414755
],
[
6.08987643,
8.39562857,
18.50229649
],
[
10.98550577,
9.07243906,
19.631611
],
[
3.98193988,
4.48788377,
17.45791036
],
[
6.51070422,
15.17830747,
2.35583061
],
[
2.63404465,
2.84510875,
14.91818908
],
[
15.43039247,
15.2754001,
10.76920433
],
[
13.41119933,
12.2298078,
11.98619187
],
[
15.23519494,
2.97453507,
24.16000297
],
[
10.91999688,
3.52409801,
24.14400122
],
[
6.98041769,
8.75122597,
24.45220323
],
[
15.70000604,
3.11888322,
6.606108
],
[
0.01115119,
0.13400357,
0.67647532
],
[
2.37373524,
2.98057704,
2.22175768
],
[
0.02157737,
0.10015023,
4.76613967
],
[
1.90971819,
15.97169137,
14.96671219
],
[
17.0679078,
6.03285212,
21.57810232
],
[
10.7052934,
15.30169182,
19.58961288
],
[
8.53120926,
12.66499442,
0.18135318
],
[
13.18349764,
0.22216141,
0.24064769
],
[
2.43565367,
3.2128267,
24.19040112
],
[
0.11365233,
5.85554776,
25.88808851
],
[
0.36550341,
6.05266246,
4.60508644
],
[
4.79274844,
9.95903408,
22.05219951
],
[
0.46020217,
5.97387883,
8.86452989
],
[
13.00499237,
6.38742421,
12.56709686
],
[
14.87730402,
15.59659489,
19.8984881
],
[
17.21180297,
12.20130069,
8.70963915
],
[
9.93216756,
12.37789099,
15.66110533
],
[
9.38351542,
9.9204204,
0.14204791
],
[
12.85590136,
12.25199831,
22.01439602
],
[
2.05710027,
9.12086637,
2.04131075
],
[
10.88329808,
3.11251169,
2.2939986
],
[
6.21032995,
15.51920274,
24.26101079
],
[
8.67249789,
12.26530895,
4.30928708
],
[
4.38726648,
17.93069944,
12.64350651
],
[
0.59935033,
6.13882461,
17.56399317
],
[
8.65069611,
6.49832183,
13.38810579
],
[
8.01171247,
12.36390292,
17.96261284
],
[
17.0568084,
9.67167432,
16.30319501
],
[
8.47614381,
0.25841323,
17.54131107
],
[
2.22402281,
9.17282731,
6.2546909
],
[
13.22259584,
12.38860176,
8.35092029
],
[
12.95099715,
12.13919656,
4.0488314
],
[
4.05766782,
0.04580912,
0.48121771
],
[
6.70246663,
3.29323983,
2.7176825
],
[
4.46984739,
17.94620717,
4.61906856
],
[
6.58503394,
3.03010288,
6.95125903
],
[
4.69585741,
17.94690291,
8.54744665
],
[
6.87009691,
3.08083712,
10.90589242
],
[
1.78907479,
9.04125884,
23.94421237
],
[
4.55391283,
14.92540526,
12.7928044
],
[
13.45369812,
12.54669998,
17.94780216
],
[
2.45308818,
15.18720565,
10.5207888
],
[
10.9077064,
18.16419412,
15.25489907
],
[
4.37898077,
5.87843401,
0.15553806
],
[
0.22759811,
12.37640797,
21.73861179
],
[
4.36391113,
5.74591347,
4.32259598
],
[
8.52642771,
18.13779254,
22.04849684
],
[
4.68453361,
6.49649093,
8.84487725
],
[
6.92155463,
15.34330818,
10.50010045
],
[
8.7798151,
5.80684582,
21.3263984
],
[
2.5096209,
9.12833644,
10.46830409
],
[
12.85400255,
6.28842745,
21.90240965
],
[
4.46183787,
0.26581006,
17.48369959
],
[
13.36680173,
3.31929354,
4.24538365
],
[
1.94874734,
14.98289552,
2.13333377
],
[
2.06811336,
15.38690191,
19.53818978
],
[
4.09521244,
0.23223136,
22.02449421
],
[
11.11060274,
15.66840278,
1.94757881
],
[
4.42636468,
11.77579953,
4.25177917
],
[
11.32849967,
15.3704055,
23.98118729
],
[
12.77570259,
18.27320591,
22.10691099
],
[
6.31081145,
9.18932372,
2.07375443
],
[
15.30110086,
2.95025733,
10.57710564
],
[
10.67070056,
9.02952277,
10.5222129
],
[
9.91093542,
6.12176062,
17.05869515
],
[
10.55939585,
2.9101057,
19.8585873
],
[
13.07400543,
18.19489831,
8.92542975
],
[
8.41536467,
0.35537769,
0.41886784
],
[
15.01080754,
12.00200723,
5.80433741
],
[
8.79257164,
0.2791024,
4.36208251
],
[
10.53170776,
6.35844107,
6.38254955
],
[
9.08700782,
0.18426178,
8.51088601
],
[
13.20189883,
6.21563086,
8.42929779
],
[
13.05439592,
6.21839552,
4.21773014
],
[
4.51039559,
2.48658191,
12.52789516
],
[
10.81179931,
9.29965375,
14.80060987
],
[
0.24415227,
2.8309742,
12.38900617
],
[
4.49261584,
5.99912694,
21.37950454
],
[
8.6870324,
6.119472,
0.26918156
],
[
6.9586677,
9.55125603,
15.11311009
],
[
6.46943102,
2.60934375,
20.40319058
],
[
8.51572534,
5.93793826,
8.7119695
],
[
8.59419792,
12.08240204,
12.30431082
],
[
0.31002367,
5.67311689,
12.80499991
],
[
7.13342715,
3.18267178,
15.43969599
],
[
13.67660099,
5.76215355,
18.04049838
],
[
11.01429862,
3.25468108,
10.42620239
],
[
6.51163636,
9.30210716,
10.75040615
],
[
14.97709505,
15.11429921,
6.6133062
],
[
4.11981065,
13.10560051,
21.8838963
],
[
10.86579452,
15.0679042,
10.99910651
],
[
8.65635801,
15.06600007,
21.86890437
],
[
10.82220823,
9.18917725,
6.27524979
],
[
4.6256878,
5.6993903,
13.18870533
],
[
0.4557486,
12.20470616,
4.35532449
],
[
6.57355478,
14.96050361,
6.16849377
],
[
6.25155136,
8.8753793,
6.25526054
],
[
12.90109301,
6.17716366,
0.25082356
],
[
0.47606586,
12.90429305,
17.0570898
],
[
0.81498594,
11.96039087,
12.65249132
],
[
2.10498477,
9.64474178,
19.50450324
],
[
15.59569239,
3.12386327,
2.48288658
],
[
4.40218076,
11.78389211,
8.08101373
],
[
14.8422969,
9.04991899,
24.0066917
],
[
3.1288224,
8.75435681,
14.65949411
],
[
6.49730898,
3.23393698,
23.82989565
],
[
15.10849261,
15.24200448,
2.02230544
],
[
3.979575,
12.33859988,
16.19680149
],
[
2.00641934,
15.33750423,
23.80480553
],
[
13.13340362,
8.35992602,
16.92721151
],
[
2.31975729,
12.51740558,
24.20479752
],
[
0.33653794,
18.06900563,
12.79800886
],
[
15.74279828,
6.08761434,
6.70483725
],
[
15.47359899,
9.06187477,
10.44639878
],
[
11.24010149,
3.45243659,
6.37418618
],
[
14.20060314,
3.29208636,
15.2116063
],
[
17.07590006,
0.46839915,
17.95409411
],
[
17.19279763,
0.25718652,
21.7652037
],
[
8.65761813,
0.13852589,
13.23601148
],
[
1.95663602,
3.13744855,
19.77029285
],
[
2.35835489,
15.40420391,
6.50478947
],
[
12.81409305,
0.5732731,
17.77719449
],
[
11.02030576,
9.5125325,
2.39262428
],
[
15.54820491,
11.98049415,
19.58570307
],
[
15.1596914,
9.18461831,
6.39194864
],
[
0.05772378,
12.48109883,
25.86740016
],
[
12.94949537,
0.09755035,
12.72139206
],
[
14.82470702,
3.33714481,
20.80520221
],
[
4.56637592,
12.10660654,
12.35109911
],
[
15.28950086,
15.3052987,
23.69320756
],
[
15.30220562,
8.90075557,
2.2482978
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10214738676407536553634919340764831360614785240074003263618743649698004771238100354068847182476218261750585910085518869772160719564543711542227413184895981 | 1 | CASTEP | PBEsol | null | [
[
-0.60252,
-0.28645,
0.18854
],
[
0.0838,
0.14647,
-0.56821
],
[
0.15956,
0.58968,
0.79525
],
[
0.14876,
0.10404,
0.0456
],
[
0.30778,
0.21764,
0.45467
],
[
0.30322,
-0.27833,
-0.19051
],
[
-0.79193,
-0.08003,
-0.20726
],
[
-0.24383,
-0.19925,
-0.02021
],
[
0.02224,
-0.28612,
-0.44455
],
[
0.10831,
-0.44795,
-0.08824
],
[
-0.63901,
0.21109,
0.3603
],
[
-0.20393,
0.40387,
0.60721
],
[
-0.44847,
-0.05164,
1.60283
],
[
-0.09806,
-0.11042,
0.452
],
[
0.17394,
-0.30362,
-0.46892
],
[
0.59681,
0.01878,
-0.18124
],
[
-0.07344,
0.38002,
0.23033
],
[
-0.42647,
0.11079,
0.95281
],
[
0.13863,
0.08491,
0.01852
],
[
0.99928,
0.02034,
0.34234
],
[
-0.05563,
-0.18769,
0.23318
],
[
-0.33675,
0.00249,
0.10704
],
[
0.33009,
-0.01692,
-0.27919
],
[
-0.31049,
-0.02596,
0.10632
],
[
-0.69982,
0.2625,
0.60199
],
[
0.09551,
0.81089,
0.20753
],
[
0.61955,
-0.24624,
0.31815
],
[
0.25904,
-0.50762,
0.25941
],
[
-0.6571,
0.1838,
-0.3086
],
[
-0.58249,
0.29235,
0.318
],
[
0.09554,
-0.05217,
-0.25953
],
[
0.52839,
-0.47262,
-0.35869
],
[
-0.10312,
0.50163,
0.01436
],
[
0.34764,
-0.54788,
-0.18502
],
[
1.00781,
0.28654,
-1.0634
],
[
0.66425,
-0.0612,
-0.37105
],
[
0.90768,
0.14973,
-0.10695
],
[
-0.23712,
0.68425,
-0.17768
],
[
-0.89955,
-0.13953,
-0.57531
],
[
-0.24422,
-0.46894,
0.31607
],
[
0.21107,
-0.00886,
-0.22539
],
[
0.18562,
-0.21749,
-0.51544
],
[
0.35247,
0.42594,
-0.30741
],
[
0.9443,
-0.94924,
0.79653
],
[
-0.19694,
-0.28228,
0.33302
],
[
-0.34995,
0.17874,
0.1643
],
[
0.03411,
0.12814,
0.26202
],
[
0.06259,
0.82453,
0.23691
],
[
-0.27053,
-0.12461,
-0.06223
],
[
0.08162,
0.20153,
-0.43622
],
[
-0.26695,
0.58539,
-0.37188
],
[
0.09994,
-0.24438,
0.12285
],
[
-0.03564,
-0.21414,
0.22146
],
[
-0.28907,
0.38508,
0.15128
],
[
0.38676,
0.32087,
0.42339
],
[
0.43647,
-0.21248,
-0.52481
],
[
0.4067,
0.18266,
0.57025
],
[
-0.34834,
-0.50355,
0.17046
],
[
0.12621,
-0.21573,
0.41042
],
[
0.17296,
0.11996,
-0.81236
],
[
-0.65071,
-0.60613,
0.90178
],
[
-0.25048,
0.40839,
0.37411
],
[
-0.45798,
-0.02969,
0.31131
],
[
-0.56822,
0.16661,
0.25109
],
[
-0.56953,
-0.15391,
0.15115
],
[
0.29836,
0.53909,
-0.69817
],
[
0.3283,
0.78394,
0.15991
],
[
-0.403,
0.00708,
0.63211
],
[
-1.2106,
0.23012,
0.43176
],
[
0.15242,
0.24852,
-0.28133
],
[
-0.09061,
0.29816,
0.33344
],
[
0.00799,
0.54228,
0.72145
],
[
0.06639,
0.30358,
-0.07446
],
[
-0.54629,
-0.21174,
0.17609
],
[
-0.07796,
-0.15814,
0.18308
],
[
-0.45389,
-0.01711,
-0.31307
],
[
0.75182,
0.86426,
-0.38273
],
[
-0.06319,
-0.28224,
0.34902
],
[
0.01614,
-0.37417,
0.37701
],
[
0.25461,
0.32146,
0.19615
],
[
0.09143,
-0.0623,
-0.08715
],
[
0.0546,
0.45537,
-0.57625
],
[
-0.85119,
0.38144,
0.36507
],
[
-0.10088,
-0.24638,
-0.15733
],
[
-0.08399,
-0.3383,
-0.1968
],
[
0.32627,
-0.07985,
-0.23159
],
[
0.05592,
0.11057,
0.27943
],
[
-0.20175,
0.36418,
0.49852
],
[
-0.37414,
-0.32965,
-0.17831
],
[
0.54869,
-0.38761,
0.40053
],
[
0.07249,
-0.24055,
-0.40971
],
[
-0.1464,
0.04781,
-0.27563
],
[
0.07372,
-0.10816,
0.47993
],
[
0.9466,
0.51284,
0.44311
],
[
0.29855,
-0.10588,
0.5447
],
[
-0.12187,
0.04202,
0.09769
],
[
-0.03979,
-0.60133,
0.55818
],
[
-0.1838,
0.12653,
-0.51888
],
[
-0.33992,
0.16643,
0.19303
],
[
-0.07018,
-0.2197,
0.43744
],
[
0.01506,
-0.31877,
-0.81588
],
[
-0.05614,
0.4192,
-0.41272
],
[
-0.06278,
0.18354,
0.08581
],
[
-0.4886,
0.18684,
-0.20302
],
[
-0.84238,
-0.23578,
-1.42078
],
[
-0.93307,
-0.0406,
-0.20125
],
[
-0.35068,
-0.13328,
0.31608
],
[
-0.24058,
0.01875,
-0.16349
],
[
-0.69574,
0.23734,
0.06326
],
[
0.52532,
-0.9346,
0.09852
],
[
0.02967,
0.07319,
0.24811
],
[
0.37773,
0.46029,
0.30774
],
[
0.45041,
-0.09591,
-0.20057
],
[
0.36723,
0.24968,
-0.28702
],
[
-0.11542,
0.5427,
-0.42095
],
[
0.37069,
0.86938,
-0.25402
],
[
-0.38525,
-0.14719,
0.71541
],
[
0.4007,
-0.58961,
0.28915
],
[
0.47007,
0.13257,
0.80241
],
[
0.26439,
-0.91563,
0.25969
],
[
0.2267,
-0.45033,
-0.63283
],
[
-0.10507,
-0.15285,
-0.7856
],
[
0.37058,
-0.03844,
-0.76982
],
[
0.65783,
0.14413,
-0.16496
],
[
-0.12699,
0.03763,
-0.35923
],
[
0.12022,
0.08268,
-0.39821
],
[
-0.23043,
-0.0905,
0.48071
],
[
0.16876,
-0.08867,
0.62921
],
[
0.56474,
-0.20965,
0.53336
],
[
-0.08587,
-0.55464,
-0.00682
],
[
0.01242,
-0.62729,
0.10462
],
[
-0.92318,
-0.15376,
0.75271
],
[
-0.17439,
-0.21374,
-0.67417
],
[
0.56393,
0.11313,
-0.12765
],
[
0.11217,
0.30212,
-0.04554
],
[
0.21974,
0.41822,
-0.30449
],
[
-0.00232,
-0.6766,
0.08163
],
[
-0.65508,
0.08452,
-0.36287
],
[
0.87688,
0.07528,
-0.26064
],
[
0.67316,
-1.1556,
-0.07005
],
[
-0.21346,
-0.26796,
-0.41009
],
[
0.05887,
0.42002,
0.23298
],
[
-0.18099,
-0.24952,
-0.28602
],
[
0.17644,
0.34917,
0.45389
],
[
-0.43225,
1.02208,
0.31469
],
[
0.08455,
-0.33317,
0.08615
],
[
-0.19393,
0.00434,
-0.21452
],
[
-0.24858,
0.30216,
0.10985
],
[
0.68273,
0.53862,
-0.02805
],
[
0.06968,
0.14529,
-0.19431
],
[
0.38022,
0.22698,
-0.09148
],
[
-0.32757,
-0.68733,
0.12925
],
[
0.61461,
-0.39928,
-0.7892
],
[
0.45179,
0.14034,
-0.04768
],
[
0.48457,
-0.58466,
-0.67197
],
[
0.50937,
0.32008,
-0.80475
],
[
-0.48186,
-0.89847,
0.40026
],
[
0.46902,
-0.36981,
-0.93474
],
[
-0.13952,
-0.09278,
0.29729
],
[
-0.20183,
-0.49547,
-0.83936
],
[
-0.35668,
0.80634,
0.43007
],
[
0.85074,
0.69371,
-0.32281
],
[
0.14431,
-0.1046,
-0.01879
],
[
0.20612,
0.07923,
0.04063
],
[
-0.46918,
0.03019,
-0.31473
],
[
-0.44251,
-0.30229,
-0.0638
],
[
-0.09362,
0.68459,
0.20945
],
[
0.00821,
0.18464,
-0.95249
],
[
0.00741,
0.02379,
0.14176
],
[
0.36447,
0.16155,
0.23436
],
[
0.49936,
-0.07217,
0.52643
],
[
0.46211,
0.46715,
-0.82921
],
[
0.56737,
-0.10044,
-0.39265
],
[
-0.06808,
0.53158,
-0.13688
],
[
-0.74986,
-0.56212,
-0.68097
],
[
-0.21352,
0.04752,
-0.90258
],
[
-0.05282,
-0.10873,
0.30253
],
[
0.11947,
0.26785,
-0.44686
],
[
0.20945,
-0.14535,
0.02399
],
[
0.59023,
-0.40814,
-0.22052
],
[
-0.3338,
-0.26415,
0.1945
],
[
0.21427,
0.24399,
-0.06088
],
[
0.43202,
-0.50366,
-0.96592
],
[
0.31933,
-0.47891,
0.16802
],
[
0.31084,
0.41779,
-0.47897
],
[
0.2079,
-0.37774,
0.10591
],
[
-0.16785,
0.0614,
0.11027
],
[
-0.63261,
-0.5466,
0.13404
],
[
-0.72345,
0.17011,
-0.54927
],
[
0.75043,
0.00717,
-0.4372
],
[
-0.77474,
-0.54817,
-0.48759
],
[
-0.14923,
0.55839,
0.02085
],
[
-0.38088,
-0.3239,
-0.54789
],
[
-1.15551,
0.02109,
0.81774
],
[
0.05952,
0.2081,
-0.63032
],
[
0.47681,
0.03569,
-0.50328
],
[
-0.12295,
-0.07027,
0.46938
],
[
-1.27785,
-0.46054,
-1.49442
],
[
-0.79837,
-0.01141,
0.23342
],
[
0.47476,
0.70678,
0.1607
],
[
0.42169,
0.82125,
-0.55866
],
[
-0.09295,
-0.14249,
0.13262
],
[
0.90603,
0.42615,
-0.97407
],
[
0.25373,
0.50291,
0.35223
],
[
-0.20454,
-1.00796,
0.19919
],
[
-0.08547,
-0.28561,
0.30105
],
[
-0.15245,
0.25999,
0.29303
],
[
0.39941,
-0.16748,
0.41142
],
[
0.41239,
0.01731,
-0.18168
],
[
-0.55346,
0.23716,
0.28319
],
[
-0.00451,
0.01922,
0.43703
],
[
0.51342,
0.70089,
0.59975
],
[
0.12249,
0.18273,
-0.44294
],
[
-0.14266,
-0.1126,
0.34811
],
[
-0.04632,
-0.69372,
0.40507
],
[
-0.3645,
0.47579,
0.1404
],
[
-0.31254,
-0.2149,
0.08708
],
[
-0.12117,
-0.18836,
0.31197
],
[
-0.25355,
-0.0895,
0.23514
],
[
-0.29406,
0.03747,
-0.25604
],
[
-0.34224,
0.19499,
-0.67305
],
[
-0.28052,
0.09838,
-0.30177
],
[
0.35312,
-0.17617,
-0.30482
],
[
-0.26362,
0.20727,
-0.23525
],
[
0.51687,
-0.03516,
-0.64015
],
[
1.22341,
0.80272,
0.96635
],
[
0.27348,
-0.23852,
0.1822
],
[
-0.06088,
-0.38605,
-0.38934
],
[
-0.58432,
0.2366,
0.54478
],
[
-0.38349,
0.01003,
0.36126
],
[
0.30225,
0.47221,
0.12434
],
[
-0.48354,
0.85022,
0.48982
],
[
0.29959,
-0.1071,
-0.27586
],
[
0.879,
-0.93881,
0.89332
],
[
-0.54022,
0.29642,
0.07926
],
[
0.50408,
0.12012,
-0.17969
],
[
-0.30012,
-0.15867,
0.08091
],
[
-0.5615,
0.58527,
-1.29838
],
[
-0.03054,
0.43796,
0.13982
],
[
0.21045,
0.82547,
0.5047
],
[
0.09902,
1.22089,
0.20796
],
[
-0.21021,
0.05335,
-0.67299
],
[
-0.00154,
-0.5582,
0.47394
],
[
-0.08957,
-0.38027,
0.5274
],
[
0.06348,
-0.94534,
-0.30907
],
[
-0.21433,
0.71316,
-0.38226
],
[
0.14593,
-1.12251,
-0.56773
],
[
-0.05513,
0.43077,
-0.13665
],
[
-0.19298,
0.16947,
0.22904
],
[
0.86404,
1.02841,
1.24426
],
[
-0.05108,
-0.20983,
-0.33133
],
[
-0.65119,
-0.09437,
-0.91145
],
[
-0.42084,
0.10831,
0.16283
],
[
0.94375,
-0.0705,
-0.27545
],
[
0.53482,
0.1585,
0.0437
],
[
-0.65098,
-0.13795,
-0.7886
],
[
-0.72649,
-0.06697,
0.11177
],
[
-0.62098,
0.25012,
0.14055
],
[
0.03804,
-0.18104,
-0.11324
],
[
0.23372,
1.31233,
0.79239
],
[
1.17204,
-0.05774,
-0.63438
],
[
-0.63861,
-0.1101,
-0.16757
],
[
-0.27497,
-0.24956,
0.67715
],
[
0.23408,
-0.4038,
0.41653
],
[
0.75643,
-0.26911,
0.72259
],
[
0.72914,
1.16859,
0.28315
],
[
0.38368,
0.5864,
-0.76741
],
[
0.99278,
-0.8149,
-0.28854
],
[
-0.4969,
0.0469,
0.0139
],
[
-0.40461,
0.66919,
-0.51149
],
[
-0.70033,
-0.17908,
0.02685
],
[
-0.58154,
-1.03319,
0.712
],
[
-0.04112,
-0.3998,
-0.06183
],
[
0.13569,
-0.71561,
0.10088
],
[
0.41186,
-0.21494,
0.2237
],
[
-0.09772,
-0.33867,
-0.43717
],
[
-0.35559,
-0.30383,
-0.05047
],
[
-0.43864,
-0.79296,
-0.29824
],
[
-0.21413,
0.02386,
0.16374
],
[
0.13762,
-0.50245,
0.57778
],
[
0.91332,
-0.24564,
0.96981
],
[
0.03615,
-0.46731,
0.41574
],
[
-1.07882,
-0.85015,
0.98498
],
[
0.63519,
-0.19947,
0.23348
],
[
0.00559,
-0.65218,
0.10638
],
[
-0.44764,
-0.39746,
-0.10907
],
[
-0.01735,
0.00225,
0.00659
],
[
-0.63835,
0.79003,
0.2787
]
]
| null | [
[
-0.3985628344789873,
-0.014029208254980371,
-0.09650559963068735
],
[
-0.014029208254980371,
-0.49139081585736366,
0.023686462911469575
],
[
-0.09650559963068735,
0.023686462911469575,
-0.2555370854491587
]
]
| true | null | null | -447,262.22083 | null | 0.702944 | 2.019477 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:44:14 | 8928982655933929515111702655409392407215174503636242129374901921657762924207008152891795045131074704137939482820147300758535077851560478303977140898451116 | PO_8928982655933929515111702 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "1394611028200544391469059339798010824413548361225992728934123503607207070827325664203175871734945915022273630647905564227707244612137806675319839036767448", "id": "MD_1394611028200544391469059"} | MD_1394611028200544391469059 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 1243254997592496739895750360468845984834122714048233513176560975154892937900092695389175408264391978233001331988850184135718231861116046258758143759539075 | CO_1243254997592496739895750 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge128Sb32Te176 | Ge8Sb2Te11 | A11B8C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.38095238095238093,
0.09523809523809523,
0.5238095238095238
]
| 3 | 336 | [
[
16.729642,
0,
0
],
[
0,
14.488289,
0
],
[
0,
0,
38.63083
]
]
| [
[
15.29179619,
2.26476587,
4.76267914
],
[
0.81498451,
3.64470296,
8.45570922
],
[
0.34573478,
5.97778111,
4.87424498
],
[
15.6278947,
14.08229817,
19.52761415
],
[
15.15879553,
2.18189286,
16.46129202
],
[
0.48505924,
4.00808373,
22.08458879
],
[
15.01120663,
3.97955629,
12.35039224
],
[
15.37000727,
13.52780237,
29.22990163
],
[
14.90930638,
2.20476987,
26.41989505
],
[
2.09327973,
4.21706281,
30.92749482
],
[
0.27388097,
5.59779676,
25.35109588
],
[
15.80790564,
1.95138418,
37.66409348
],
[
16.15609968,
3.9179376,
35.06280928
],
[
1.47706009,
5.96597316,
37.59691447
],
[
15.30029485,
7.26560166,
8.48642073
],
[
15.4415934,
9.4696616,
4.80919066
],
[
0.4773636,
10.64560357,
8.72009863
],
[
1.2058726,
13.1435005,
4.60162721
],
[
0.93421667,
8.38128684,
12.11868453
],
[
15.54620385,
9.71555684,
15.76798451
],
[
1.01037,
10.57730578,
18.93080646
],
[
0.27398135,
13.28370368,
15.77609699
],
[
15.62039982,
6.93047304,
31.55408688
],
[
16.52279671,
9.17922936,
25.59798551
],
[
16.49679884,
10.10439354,
30.85610505
],
[
15.44860312,
11.15369338,
22.89270712
],
[
1.5841298,
14.23270109,
26.87821122
],
[
1.10189787,
8.64568362,
34.51208817
],
[
15.68430705,
9.40766621,
38.00559002
],
[
15.46110017,
11.68580477,
34.25681564
],
[
0.36913955,
12.88020483,
38.06569959
],
[
2.8587445,
14.45470515,
8.84468305
],
[
5.11323105,
3.3932587,
8.98197702
],
[
5.1027583,
6.03328575,
5.47893336
],
[
3.40277572,
13.69309926,
19.13539533
],
[
5.20082746,
1.12049529,
12.22020635
],
[
2.74217235,
2.14784538,
16.11071724
],
[
2.6334966,
4.97159842,
12.30681667
],
[
2.29045529,
13.72369852,
30.40230869
],
[
5.69127364,
0.93056831,
24.01558946
],
[
3.56642508,
1.22918644,
25.83900326
],
[
4.68389825,
2.92486681,
32.07989111
],
[
5.93676441,
6.27716712,
26.56008633
],
[
3.65875598,
14.11669336,
34.49760161
],
[
3.06619206,
2.08146004,
38.97429671
],
[
5.66136104,
6.24826298,
38.47970619
],
[
3.02194215,
9.32031631,
5.34747264
],
[
4.89313588,
10.7715068,
8.93268408
],
[
4.87657354,
13.14829613,
5.08686906
],
[
2.62111666,
6.18176173,
21.67490883
],
[
2.78898189,
9.75838422,
15.51259609
],
[
2.71466882,
11.89079957,
12.17771243
],
[
4.319443,
13.18199589,
15.7923992
],
[
6.98032602,
11.35060372,
24.11490932
],
[
4.3825974,
12.15350123,
27.9448857
],
[
5.45259184,
10.86759314,
30.03149135
],
[
6.44313721,
0.78004948,
28.54088214
],
[
3.04837499,
9.54743473,
38.23610018
],
[
2.29420273,
12.12210511,
33.53870714
],
[
4.89308569,
12.98359326,
37.86659629
],
[
7.07628724,
2.46845673,
5.02073308
],
[
9.17543907,
6.06617416,
5.07002602
],
[
6.78860432,
-0.26157157,
19.37050256
],
[
9.47486621,
0.70457998,
12.72229124
],
[
9.52102329,
3.00514642,
18.66691926
],
[
7.29817249,
4.85386658,
12.32609345
],
[
9.15785622,
5.67900362,
15.49200586
],
[
7.63898875,
0.11005304,
30.61018118
],
[
6.86644734,
1.28908103,
26.30060305
],
[
8.97699206,
2.85810477,
30.1002156
],
[
6.43835253,
4.46581225,
22.08238683
],
[
8.93371248,
5.79854649,
26.5252027
],
[
9.38377331,
1.13111521,
34.70431518
],
[
7.63738271,
2.16320297,
37.61989981
],
[
6.82288336,
4.49193463,
34.80158761
],
[
8.9671383,
5.64313061,
37.58119172
],
[
6.78895564,
7.12190681,
8.920554
],
[
7.35393238,
9.44371307,
5.15412534
],
[
9.06249726,
10.45940008,
8.83305517
],
[
9.35561732,
12.96439627,
5.36396801
],
[
8.79689746,
8.97633536,
12.2198973
],
[
7.43906953,
9.67590239,
16.14239452
],
[
7.1805631,
12.20860019,
12.52631704
],
[
9.40522071,
13.32950116,
15.91211614
],
[
9.56436979,
8.30884539,
22.77499898
],
[
7.30176936,
10.07470703,
26.39710286
],
[
0.52817153,
1.89548836,
20.3504122
],
[
10.48289406,
12.64430651,
26.7657955
],
[
9.32137174,
8.68080324,
34.16058624
],
[
7.22825931,
11.84539327,
34.64250585
],
[
8.72835612,
13.0877061,
37.61619125
],
[
11.01099866,
2.27767494,
4.91418925
],
[
13.39530724,
3.49727013,
8.60107704
],
[
13.38180642,
5.96227864,
5.22887599
],
[
11.06030092,
13.15419286,
19.581311
],
[
13.16040634,
0.61679544,
12.09678084
],
[
11.34910473,
4.68772937,
12.37731793
],
[
13.31450307,
5.91274318,
15.29518178
],
[
13.37079832,
1.18072311,
22.0376137
],
[
10.15179771,
1.11107791,
24.85499876
],
[
12.28999652,
5.62090558,
26.59180225
],
[
13.32800389,
0.7359761,
33.96009224
],
[
11.39159802,
4.91729631,
34.26991149
],
[
10.81410751,
6.62407471,
8.45080311
],
[
13.39000395,
10.58630301,
8.54962077
],
[
13.58460314,
12.70899672,
4.98418832
],
[
11.42480636,
6.75719311,
19.57319853
],
[
13.41979944,
8.22700105,
12.18709973
],
[
11.21319312,
9.79896592,
15.53631542
],
[
13.59390482,
13.28319659,
15.79448526
],
[
10.68590826,
7.13868424,
30.27328171
],
[
13.26190508,
8.09957655,
22.55569176
],
[
11.7803949,
9.86603221,
27.0457145
],
[
13.76680567,
10.08050235,
30.45059722
],
[
11.52210596,
11.20069339,
22.85361272
],
[
11.61540717,
9.29148462,
37.50860439
],
[
13.24790237,
13.50909799,
38.04819982
],
[
14.4311063,
0.76586544,
30.87178916
],
[
4.71230518,
3.99300142,
25.47150818
],
[
2.68112589,
11.87960012,
17.22378734
],
[
2.99525837,
7.60591708,
25.98510506
],
[
4.01737258,
10.05790062,
26.7411104
],
[
9.18201382,
3.54067704,
36.06041183
],
[
7.40800259,
4.9985901,
0.97268567
],
[
7.79194787,
9.84243078,
22.03290074
],
[
12.68620464,
2.38138211,
29.7796956
],
[
14.82410232,
5.30714719,
33.41659509
],
[
10.63520072,
6.70197824,
24.45551735
],
[
15.69590069,
-0.07899015,
8.22968024
],
[
0.83005792,
1.48051479,
12.23260684
],
[
1.03223564,
5.72746694,
16.0993984
],
[
2.01664124,
14.35419989,
23.24019144
],
[
15.04449862,
3.41112276,
23.94199772
],
[
15.55990543,
12.15309556,
12.048106
],
[
16.38639994,
7.3191214,
27.85499176
],
[
2.82463276,
2.61255725,
5.24668481
],
[
3.31032772,
4.00866327,
23.12889601
],
[
2.58658668,
6.96608526,
8.66338857
],
[
4.7980446,
8.65698449,
12.50228867
],
[
4.56956788,
10.98190574,
18.97059621
],
[
3.55135167,
9.62894585,
23.90780944
],
[
4.94528218,
8.63591852,
33.97318809
],
[
6.83937878,
14.19110522,
8.61030981
],
[
9.18716655,
3.15479595,
8.84533978
],
[
7.21420641,
2.43267065,
16.08178274
],
[
7.36875484,
8.07658363,
19.81838841
],
[
8.86008532,
11.09139374,
19.04751019
],
[
7.36294966,
6.97054765,
30.47821827
],
[
9.15700301,
10.75610575,
30.30128907
],
[
6.56536398,
9.71384722,
37.52730171
],
[
11.06279364,
-0.14546242,
8.77317739
],
[
11.19689845,
14.57949278,
30.37128813
],
[
11.11219627,
4.4064827,
23.2474154
],
[
11.49359865,
2.64971971,
37.82819725
],
[
13.47659657,
5.98822717,
37.83009016
],
[
11.04179793,
9.33484807,
4.92191542
],
[
13.84919916,
10.34659427,
19.58019071
],
[
13.48999702,
0.39622573,
27.89319765
],
[
11.34110796,
11.82919537,
34.37259224
],
[
6.99232117,
0.40761352,
3.49554928
],
[
16.00799216,
1.43193556,
33.39121463
],
[
0.34237212,
5.50439076,
19.82588279
],
[
5.11597471,
6.1323132,
20.07018416
],
[
3.85057805,
5.71648482,
16.52549646
],
[
1.54990095,
7.04901622,
30.6459147
],
[
7.49762328,
1.11317871,
21.85330601
],
[
10.86469794,
1.88792547,
16.16460724
],
[
14.57979935,
2.80310723,
20.11901353
],
[
15.59619202,
3.68606702,
30.76879937
],
[
11.49980534,
12.03200244,
11.97281451
],
[
12.79730619,
6.703514,
32.58580046
],
[
3.71951804,
3.94736331,
34.37421473
],
[
15.47440023,
14.30269402,
3.686656
],
[
0.68064548,
1.45986898,
6.63017072
],
[
14.94969174,
2.02382563,
10.18969266
],
[
0.84672064,
3.78534078,
3.29953645
],
[
15.1409952,
4.65875279,
7.00179931
],
[
0.42595341,
5.75916732,
10.02160992
],
[
15.36080596,
0.25637027,
13.96771057
],
[
0.85560408,
0.95793669,
17.61751276
],
[
15.92419339,
0.58800721,
22.85620099
],
[
0.9227234,
3.78862962,
14.10678156
],
[
14.36470635,
4.7997818,
17.74429914
],
[
0.23481726,
6.54424423,
22.91781716
],
[
15.68880732,
13.38080419,
25.9927926
],
[
0.56656606,
1.14990652,
29.15128789
],
[
1.05679476,
2.55873326,
25.10069084
],
[
14.97920283,
4.66482339,
28.06819531
],
[
1.26456018,
5.28224182,
33.33531582
],
[
15.23449716,
14.00400345,
36.37409417
],
[
0.64338857,
1.06438215,
1.22359291
],
[
1.50282374,
2.9502358,
36.5135901
],
[
15.56750069,
4.38905329,
0.30302023
],
[
15.10979441,
7.22360011,
3.44362945
],
[
0.56782078,
8.51301436,
6.91028287
],
[
15.6142935,
9.60137463,
10.46169233
],
[
1.01338133,
10.81950651,
3.4155062
],
[
15.63100641,
11.92500642,
6.99229612
],
[
0.85490144,
13.20390218,
10.43928645
],
[
15.33350319,
7.24714358,
13.60589422
],
[
0.9300008,
8.46573908,
17.04871242
],
[
15.84949553,
9.0981384,
20.93300374
],
[
0.84304012,
10.91530307,
13.81608456
],
[
15.754605,
11.84549469,
17.6663035
],
[
1.10584607,
13.10190463,
20.73320509
],
[
14.29680073,
6.22451667,
25.0138101
],
[
1.98870273,
9.00813715,
28.44299162
],
[
15.24570602,
9.06661189,
33.30259551
],
[
1.21549214,
11.48050572,
24.66331258
],
[
15.21209617,
10.01079919,
28.25319835
],
[
16.73230201,
12.7799024,
31.59781698
],
[
15.98189392,
7.10539016,
36.24680559
],
[
0.88235478,
8.07427999,
0.63439549
],
[
0.86463809,
10.90139432,
35.70110648
],
[
14.82100733,
11.97670064,
0.91361913
],
[
2.85064735,
14.56749648,
3.32074478
],
[
4.92137552,
1.43528235,
7.18069868
],
[
2.92017574,
2.44100142,
10.30380813
],
[
4.9728359,
3.76476741,
3.59660753
],
[
2.97215474,
4.88290111,
7.07693627
],
[
5.04365247,
5.8057037,
10.59060341
],
[
3.04278729,
0.02024014,
13.83049386
],
[
4.6921125,
0.99386765,
17.42381778
],
[
3.90864664,
1.71935423,
21.59270243
],
[
5.03182461,
3.4303777,
14.12629013
],
[
2.22693284,
3.74484601,
18.71628946
],
[
4.83782768,
6.44137738,
23.42569668
],
[
4.46097577,
12.73559721,
25.28221711
],
[
3.83339671,
1.15322434,
28.78348376
],
[
2.59665792,
1.24896295,
32.37738713
],
[
3.0896972,
5.01465761,
27.3641098
],
[
4.68935211,
6.54224485,
32.16171121
],
[
2.50735509,
14.51980103,
36.92929646
],
[
5.73749764,
0.98090063,
0.76987381
],
[
5.15316471,
3.61462527,
37.11418361
],
[
3.35608329,
5.13457718,
1.13103344
],
[
2.57691695,
6.98564445,
3.56249651
],
[
4.91766154,
8.25677448,
7.36971933
],
[
2.85098194,
9.77426338,
10.56599557
],
[
5.57819799,
10.97860241,
3.62809166
],
[
2.99694807,
11.99809984,
7.53138936
],
[
5.00207931,
13.12369501,
10.57399216
],
[
2.5138462,
6.96037687,
13.9461932
],
[
4.98394438,
8.56152115,
17.64579053
],
[
2.80261655,
8.9640348,
20.99179987
],
[
4.74549679,
10.99790081,
14.0552094
],
[
5.69124018,
12.51420167,
21.36899129
],
[
5.75198551,
8.35032537,
28.30979252
],
[
3.21975344,
10.15530539,
31.59820329
],
[
1.56704884,
12.20600679,
28.45280385
],
[
5.62935724,
13.23760194,
31.89909883
],
[
3.33759704,
7.66136376,
36.12129402
],
[
4.9401629,
8.64016359,
1.22977384
],
[
4.56453225,
11.37479916,
35.57350885
],
[
2.94055244,
11.9739044,
1.03828082
],
[
8.97640652,
0.94000019,
6.89892541
],
[
7.12619177,
2.47587473,
10.76189251
],
[
8.74245921,
3.51284504,
3.49311554
],
[
7.13407143,
4.78407649,
7.09907174
],
[
9.26658216,
5.7794799,
10.45079844
],
[
6.82634639,
-0.05125957,
14.15151606
],
[
9.22614662,
14.84949653,
18.47229714
],
[
6.87563192,
3.02060542,
19.94428628
],
[
9.15680225,
3.55267335,
13.95198782
],
[
6.85821636,
4.80908328,
17.61349515
],
[
9.31223736,
5.82430667,
21.13121853
],
[
7.96717414,
13.59489764,
25.01628248
],
[
9.94162322,
0.95350328,
27.97428376
],
[
6.95061417,
1.70638721,
32.85169646
],
[
8.49109634,
3.32927842,
23.9516168
],
[
6.47361862,
4.00066573,
28.45129725
],
[
9.13112225,
6.25772383,
32.56061316
],
[
6.95984894,
14.05940667,
36.09529547
],
[
9.45229792,
1.42686465,
1.31055091
],
[
7.16610869,
6.85042525,
3.83306685
],
[
8.7767717,
8.07616347,
7.11216759
],
[
6.9706061,
9.54892703,
10.37991087
],
[
8.97490085,
10.60590566,
3.25287041
],
[
7.32027234,
11.85379648,
7.03776461
],
[
9.03291925,
13.11180013,
10.60489682
],
[
7.48427302,
7.20309918,
14.12119086
],
[
9.39210467,
8.46998414,
17.58479245
],
[
9.0674325,
11.19489807,
14.09951896
],
[
6.9369126,
12.19360481,
17.59101201
],
[
9.33649534,
12.32330397,
21.79331233
],
[
7.81921719,
7.70665415,
24.65160744
],
[
8.91443993,
8.12917612,
28.1736961
],
[
7.23960201,
9.56209688,
32.00799914
],
[
9.89859458,
10.48200181,
24.94771275
],
[
7.21768618,
12.33870503,
28.14970636
],
[
9.26850607,
13.28880355,
32.50560286
],
[
6.6755454,
7.07409545,
35.80548699
],
[
8.75825199,
8.36978314,
0.48698024
],
[
9.18681523,
10.98519458,
36.17448867
],
[
7.02333793,
11.97449842,
0.82144597
],
[
11.31139612,
14.04559933,
3.74270933
],
[
13.37559972,
1.19797866,
6.79369503
],
[
11.51019445,
2.18100907,
10.78171013
],
[
13.40260137,
3.8385128,
3.60556989
],
[
11.36949816,
4.64994391,
6.71736051
],
[
13.17949486,
6.0629143,
10.61490221
],
[
11.504406,
14.16589559,
14.20049995
],
[
13.22570213,
0.57096898,
17.83411582
],
[
11.22799885,
2.52252702,
20.80131125
],
[
12.95100141,
3.19755089,
14.14228329
],
[
11.40949874,
4.35496235,
17.9697873
],
[
13.58950493,
6.06657983,
20.72578797
],
[
12.37859671,
13.99209408,
24.59439518
],
[
10.62200103,
2.54250637,
32.57869239
],
[
12.20169747,
2.97940073,
25.50140844
],
[
11.02060148,
4.99147635,
28.90528676
],
[
11.44620357,
14.55660128,
35.95788561
],
[
13.52810714,
1.23586554,
1.07965444
],
[
13.42650802,
3.52940515,
35.48608728
],
[
11.28180138,
5.24881734,
0.77323469
],
[
11.25469936,
6.77576709,
3.5091087
],
[
13.40009192,
8.39784695,
6.63577219
],
[
11.22990603,
9.55838788,
10.66829001
],
[
13.23689426,
10.78050403,
3.34562303
],
[
11.21459841,
11.91299563,
7.29736379
],
[
13.75499454,
12.95099461,
10.09369505
],
[
10.76400223,
7.0992761,
13.45820856
],
[
13.63860643,
8.12057008,
16.50088862
],
[
11.02769485,
9.46889372,
20.87540518
],
[
13.37730615,
10.96250592,
14.03581673
],
[
11.40949874,
11.7564062,
17.26411793
],
[
13.62450334,
12.73959598,
21.23571493
],
[
13.15359737,
7.61575462,
29.1813813
],
[
11.06480119,
9.78625969,
32.2888839
],
[
14.04480213,
10.3583008,
25.09848888
],
[
12.29150219,
12.09430208,
29.0234971
],
[
13.31809994,
13.08369285,
32.46871041
],
[
11.20459408,
7.06996629,
35.72660283
],
[
13.56720431,
8.32410156,
0.61913631
],
[
13.3791966,
10.43469755,
35.85331195
],
[
11.33689209,
12.17059741,
0.26392583
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10836002885641535588371399860199822562736180637395857348394720241208016668259240897818201336971432797210131452185447369271335294367474200793119389969493820 | 1 | CASTEP | PBEsol | null | [
[
0.32812,
0.64317,
0.40703
],
[
0.04011,
-0.65492,
-0.25866
],
[
0.38625,
0.02256,
0.05436
],
[
-0.36307,
0.29245,
-0.05947
],
[
-0.2624,
0.20713,
-0.02391
],
[
-0.29382,
-0.66252,
0.01975
],
[
-0.0492,
0.5129,
-0.17839
],
[
0.64126,
-0.23111,
-0.2924
],
[
0.60466,
0.39788,
0.3193
],
[
-0.49703,
0.00201,
0.06979
],
[
0.48007,
-0.32146,
1.22176
],
[
-0.14207,
0.26929,
0.89321
],
[
0.26009,
-0.52966,
-0.09431
],
[
-0.25937,
-0.55292,
0.15316
],
[
-0.41841,
-0.46003,
-0.03371
],
[
-0.17173,
0.62146,
-0.01391
],
[
1.44134,
0.42595,
-0.62963
],
[
-1.19245,
-0.19918,
1.42663
],
[
-0.70071,
-0.18215,
0.15183
],
[
0.42773,
-0.12345,
-0.7368
],
[
0.90537,
-0.18648,
0.70346
],
[
0.96905,
0.3903,
-0.31758
],
[
0.18225,
-0.07455,
-0.29279
],
[
-0.04654,
0.15746,
-0.32751
],
[
0.56932,
-0.01976,
0.22719
],
[
0.52317,
0.16052,
-0.05899
],
[
-0.91076,
0.78424,
-0.39755
],
[
0.14579,
-1.5256,
-0.24054
],
[
-0.28402,
0.5409,
-0.71666
],
[
-0.38451,
0.47779,
-0.04502
],
[
0.43558,
-0.00242,
0.90105
],
[
0.50414,
0.41394,
-0.44733
],
[
0.48856,
0.98848,
-0.19671
],
[
-0.12178,
-0.29028,
-0.63637
],
[
-0.49053,
-0.06539,
0.23562
],
[
-0.60441,
0.15668,
0.62463
],
[
-0.20535,
0.72762,
-1.12902
],
[
0.31137,
-0.96825,
-1.01937
],
[
0.81896,
0.88342,
0.7927
],
[
-0.17918,
-0.2113,
-0.50549
],
[
-0.17117,
-0.02256,
0.34193
],
[
-0.10261,
0.04891,
-0.60961
],
[
0.014,
-0.61241,
-0.28026
],
[
0.35572,
0.05227,
-0.42681
],
[
0.1175,
0.48999,
-0.20679
],
[
-1.10785,
0.39626,
-0.0591
],
[
-0.34439,
0.37696,
-0.73005
],
[
0.35473,
0.20413,
-0.52545
],
[
0.26365,
0.28816,
-0.12617
],
[
0.2196,
1.05475,
-1.17986
],
[
0.23678,
0.03207,
0.83141
],
[
0.59945,
1.0991,
0.2211
],
[
0.5666,
0.27717,
0.31287
],
[
-1.00737,
-0.4675,
-0.71877
],
[
-0.30976,
0.69281,
0.4523
],
[
0.04995,
0.46015,
0.94442
],
[
-0.4345,
0.13042,
0.8571
],
[
-0.53401,
0.2847,
-0.0709
],
[
-0.15777,
-0.49627,
-0.42368
],
[
-0.09993,
0.35884,
0.6388
],
[
-1.44639,
0.31919,
1.16925
],
[
0.88346,
-1.2292,
0.95302
],
[
-0.90996,
0.38051,
0.99296
],
[
-0.75882,
0.50176,
-0.71427
],
[
-2.36239,
-0.71392,
0.95415
],
[
-0.83295,
0.015,
0.03624
],
[
0.61166,
0.69776,
1.09459
],
[
0.00313,
-0.13646,
0.87668
],
[
0.45195,
0.8042,
-1.27411
],
[
0.16189,
0.18292,
-0.25453
],
[
-0.26733,
0.64568,
0.13276
],
[
-0.08615,
-0.05743,
0.05801
],
[
-0.57732,
0.56239,
-0.49642
],
[
0.06808,
-0.13295,
0.74071
],
[
0.14692,
-0.34413,
0.16976
],
[
0.41997,
0.66088,
0.46878
],
[
0.62785,
-0.89425,
0.1776
],
[
-0.52149,
0.16575,
-0.78851
],
[
0.57691,
0.1672,
-0.31287
],
[
0.07923,
-0.05947,
-0.81835
],
[
0.69416,
-0.42916,
0.68679
],
[
-0.68286,
-0.45739,
-0.55927
],
[
-1.09245,
0.1883,
-0.17269
],
[
-0.2095,
0.09631,
0.20971
],
[
0.52168,
-0.78953,
-0.34762
],
[
0.00229,
-0.49057,
0.19533
],
[
-0.19193,
-0.03698,
0.27532
],
[
0.06943,
0.46311,
-0.5413
],
[
-0.2349,
-0.86472,
-0.15078
],
[
-0.55598,
0.09687,
-1.60056
],
[
1.5207,
0.32856,
1.8806
],
[
0.51514,
-0.33642,
-0.29462
],
[
-1.03256,
-0.01847,
-0.38363
],
[
-0.14682,
0.07799,
-0.23874
],
[
0.14107,
0.34282,
0.77632
],
[
0.88159,
-0.04551,
0.10463
],
[
-0.04943,
-0.06802,
-0.52794
],
[
-0.08326,
-0.93238,
-0.57054
],
[
-0.38973,
0.23574,
0.05744
],
[
-0.10259,
-0.2522,
0.46297
],
[
-0.505,
0.07985,
-0.15727
],
[
-0.10352,
1.08361,
0.32172
],
[
-0.35724,
-1.01143,
-0.47667
],
[
0.85298,
0.68038,
-0.05025
],
[
0.11716,
-0.29952,
-0.08724
],
[
-0.66927,
1.35414,
0.60053
],
[
-0.64235,
0.18506,
-0.44786
],
[
-0.87437,
0.59365,
-0.06541
],
[
0.35284,
-1.30732,
-0.38988
],
[
0.27363,
-0.53705,
0.32491
],
[
0.05739,
0.85286,
0.46532
],
[
0.1114,
-0.10722,
-0.2312
],
[
0.13774,
-0.37493,
0.12839
],
[
-0.93369,
-0.30855,
0.89632
],
[
0.72478,
0.86301,
0.5457
],
[
-0.71897,
0.26773,
0.79388
],
[
0.63123,
0.89972,
0.61002
],
[
-0.09069,
0.43893,
0.29089
],
[
0.30841,
-0.00001,
0.62688
],
[
-0.46996,
-0.0091,
0.05886
],
[
-0.08832,
-0.27557,
0.00043
],
[
0.0744,
-0.98518,
-0.23887
],
[
0.10318,
-0.08089,
-0.95825
],
[
0.6191,
-0.26407,
0.28234
],
[
-0.67268,
0.72451,
-0.17624
],
[
0.29158,
0.23445,
0.22397
],
[
0.18959,
0.04547,
-0.44998
],
[
0.44398,
0.28989,
1.11507
],
[
-0.66171,
0.19245,
0.33845
],
[
-0.03778,
-0.39794,
-0.34842
],
[
-0.63176,
0.04187,
1.18032
],
[
0.2821,
0.34663,
0.09728
],
[
-0.34828,
-0.45056,
-0.62752
],
[
-0.37017,
-0.35653,
1.13673
],
[
0.18542,
0.03289,
0.06002
],
[
0.44068,
-0.15666,
-1.70969
],
[
-0.38945,
-1.1534,
0.02879
],
[
0.13056,
1.54839,
1.10674
],
[
0.2275,
-1.17239,
-0.45975
],
[
-0.11572,
-0.25636,
0.70362
],
[
-0.16773,
-0.02072,
-0.50921
],
[
-0.14134,
0.20073,
-0.55583
],
[
0.19951,
0.2916,
0.20066
],
[
0.21706,
0.94,
-0.16682
],
[
-0.25945,
0.17939,
-0.255
],
[
-0.51793,
-0.25342,
-0.16213
],
[
0.93773,
-1.09066,
1.10107
],
[
-1.10454,
-0.2206,
0.66574
],
[
0.53977,
0.69258,
0.00125
],
[
0.64306,
-0.36215,
1.16491
],
[
0.62285,
0.53804,
-0.3897
],
[
-0.10236,
-0.16775,
1.04098
],
[
-0.11804,
-0.0739,
-0.87602
],
[
-0.2269,
-0.1399,
0.56336
],
[
0.36807,
-0.75149,
-1.00862
],
[
0.14235,
0.37884,
-0.27431
],
[
-1.14339,
-0.07561,
-0.69205
],
[
-0.5314,
0.40367,
-0.53212
],
[
0.11428,
0.65767,
-0.25407
],
[
-0.20833,
-1.56178,
-0.65727
],
[
0.16951,
0.40463,
-0.03294
],
[
0.05637,
0.35685,
-0.33237
],
[
0.32464,
-0.09421,
0.38721
],
[
0.19634,
-0.35087,
0.36225
],
[
-0.09035,
-0.44412,
0.04073
],
[
0.77541,
-0.75221,
0.61899
],
[
-0.25034,
0.05636,
0.03154
],
[
0.41762,
-0.49307,
0.47395
],
[
0.24919,
0.15148,
0.17014
],
[
-0.15741,
-0.35861,
0.54538
],
[
-0.68514,
-0.34924,
0.2013
],
[
0.54655,
0.33528,
0.52342
],
[
-0.0201,
-0.57947,
-0.66401
],
[
0.23673,
-0.64325,
0.50819
],
[
1.25844,
0.47782,
1.2772
],
[
-0.49396,
-0.31806,
0.35467
],
[
1.2261,
0.64127,
-0.0071
],
[
-0.2051,
0.64574,
2.00408
],
[
0.26282,
-0.19169,
0.30092
],
[
-0.89469,
-0.83901,
-0.33937
],
[
0.47448,
0.1227,
0.19662
],
[
-0.61594,
-1.34464,
-0.65747
],
[
0.59607,
-0.13744,
-1.11169
],
[
-0.11119,
0.89504,
0.21933
],
[
0.27777,
0.57811,
-0.06186
],
[
-0.34115,
-0.29771,
-0.61831
],
[
0.53651,
0.20528,
0.4442
],
[
-0.2864,
-0.89722,
-0.23027
],
[
0.16218,
0.2935,
-0.23308
],
[
-0.00216,
-0.11653,
-1.67641
],
[
-0.66417,
-0.43148,
-0.71898
],
[
0.09985,
0.0492,
0.11668
],
[
0.49189,
0.53942,
0.49161
],
[
0.53036,
-0.57492,
-0.40059
],
[
0.5897,
-0.24457,
0.03277
],
[
-1.18242,
-0.81696,
0.53232
],
[
0.11115,
-0.61956,
-0.06417
],
[
-0.54105,
-0.74705,
-0.87263
],
[
0.58486,
0.46353,
-0.07198
],
[
1.17971,
-0.74231,
0.66233
],
[
-0.47274,
0.18217,
0.81536
],
[
0.26178,
0.13119,
0.68468
],
[
-0.22139,
-0.70043,
0.67738
],
[
-1.28602,
0.0693,
-0.0322
],
[
0.52157,
-1.02886,
0.05832
],
[
0.43717,
0.41217,
-0.8599
],
[
0.39162,
-0.12474,
-0.46639
],
[
-0.04268,
0.09182,
-0.66849
],
[
-0.25771,
-0.36394,
-0.21871
],
[
0.93063,
0.54924,
-0.92971
],
[
0.04449,
-0.59525,
1.3144
],
[
0.19883,
0.09763,
-1.11447
],
[
0.53669,
0.25913,
0.82739
],
[
0.48049,
1.13279,
0.87414
],
[
0.94861,
-0.38088,
0.07417
],
[
1.37892,
0.2862,
-0.32949
],
[
-0.09735,
-1.2184,
-0.36556
],
[
-0.54282,
-0.04007,
0.61162
],
[
0.42376,
-0.06829,
0.35659
],
[
-0.12865,
-1.31449,
-0.46522
],
[
-0.43609,
0.53882,
0.62788
],
[
-0.84411,
0.32792,
0.10629
],
[
0.92214,
0.07815,
0.39611
],
[
-0.62392,
-0.77106,
-0.03037
],
[
0.23254,
0.03235,
-0.35456
],
[
0.48267,
0.20299,
-0.22409
],
[
0.27334,
1.35078,
1.12021
],
[
0.26403,
0.20493,
-0.45123
],
[
0.17429,
0.0524,
-0.23322
],
[
-0.16594,
0.14991,
0.48279
],
[
0.16844,
0.44485,
-0.38564
],
[
0.32518,
-0.53706,
-0.49858
],
[
0.08704,
-0.11155,
-0.26649
],
[
-0.2458,
-0.05542,
0.64118
],
[
0.81027,
0.12677,
-0.39649
],
[
-0.08509,
-0.42034,
-0.35644
],
[
0.56834,
0.62401,
0.6557
],
[
-0.0979,
0.78288,
-0.96359
],
[
0.06585,
-0.81816,
-0.41335
],
[
-1.16735,
-0.15959,
0.29076
],
[
-0.43608,
-0.07143,
-1.37754
],
[
-0.49081,
0.16372,
0.19362
],
[
0.82658,
1.83837,
-0.00392
],
[
0.3385,
-0.3847,
-0.70425
],
[
0.05243,
0.61812,
0.03147
],
[
1.01445,
0.32001,
-0.35715
],
[
-0.07005,
0.00465,
0.4305
],
[
-0.96749,
0.70634,
-0.27802
],
[
-0.48243,
0.38206,
0.88335
],
[
0.02472,
-1.60341,
-0.89831
],
[
-0.35573,
-0.49229,
-0.57252
],
[
-0.75239,
-0.42221,
0.01946
],
[
0.3947,
-0.27898,
-0.2909
],
[
-0.03921,
-0.14167,
0.05352
],
[
-0.27722,
0.0143,
-0.14263
],
[
0.45912,
0.06056,
-0.45481
],
[
0.24984,
-0.48246,
-0.35471
],
[
1.71837,
1.00984,
-0.74489
],
[
-0.18442,
-0.229,
0.54059
],
[
-0.54278,
-0.04237,
0.28154
],
[
0.67852,
-0.41877,
-0.32362
],
[
0.18747,
-0.51834,
-0.29115
],
[
-0.0148,
-0.57873,
-0.81419
],
[
-0.02366,
-0.88586,
-0.3636
],
[
0.22076,
0.61418,
-0.61176
],
[
-0.20704,
0.48071,
-0.05031
],
[
0.86702,
1.2123,
0.11953
],
[
-0.72261,
0.42037,
-0.53477
],
[
-0.06379,
0.50001,
-0.06262
],
[
-0.06297,
0.18371,
0.34017
],
[
0.46892,
-0.32623,
0.05884
],
[
-0.04088,
-0.3422,
0.74891
],
[
-0.95615,
1.88569,
-1.10537
],
[
-0.18076,
-0.03158,
-0.99494
],
[
-1.36883,
1.31083,
-1.4775
],
[
1.08801,
0.291,
0.38116
],
[
-0.4343,
0.13624,
0.65967
],
[
0.45804,
-0.01628,
0.52927
],
[
-1.03187,
-0.38546,
0.2453
],
[
-0.19495,
0.20045,
-0.06
],
[
-1.35557,
0.78405,
-0.22414
],
[
0.23842,
-0.34524,
-0.42744
],
[
0.40245,
-0.94079,
0.34198
],
[
-1.19684,
0.28032,
-1.94992
],
[
-0.32938,
0.87689,
0.45759
],
[
-1.44123,
-0.57874,
0.80177
],
[
1.40242,
0.6982,
-0.08684
],
[
-0.32724,
-0.03135,
-0.28217
],
[
0.23176,
-0.15604,
0.62121
],
[
0.77495,
-0.19584,
0.44188
],
[
-0.01536,
-0.42214,
0.06845
],
[
0.95137,
-0.1752,
-0.02475
],
[
0.01837,
-0.32121,
-0.33684
],
[
0.34178,
-1.39539,
0.18552
],
[
0.10725,
-0.02737,
-0.40657
],
[
0.35312,
0.46254,
-0.01299
],
[
-0.49042,
0.06304,
0.31826
],
[
-1.39682,
0.32509,
-0.36302
],
[
-0.68793,
-0.94561,
-0.6408
],
[
-0.59412,
-0.54435,
0.81588
],
[
0.33594,
-0.75134,
-0.55452
],
[
-0.16087,
0.12892,
-0.15686
],
[
0.35389,
0.63163,
0.06629
],
[
-0.05817,
-0.38959,
0.82114
],
[
0.98884,
-0.08389,
-0.43517
],
[
1.92084,
2.1138,
-1.40387
],
[
0.34828,
-0.03255,
1.13228
],
[
-0.41998,
-0.46129,
0.12954
],
[
0.4798,
-0.27105,
-0.16197
],
[
-0.04291,
0.16738,
0.64315
],
[
-1.00085,
-1.84137,
0.37402
],
[
-0.14876,
-0.33934,
0.25904
],
[
-0.13375,
0.03017,
-0.80877
],
[
-0.6224,
-0.07083,
0.4988
],
[
-0.73832,
-0.89546,
-0.34471
],
[
0.05229,
0.89715,
-0.10892
],
[
-0.04725,
0.27219,
0.98833
],
[
-0.12356,
-0.43671,
-1.04126
],
[
-0.3004,
-1.14487,
-0.2457
],
[
-0.04309,
-0.59271,
-0.64235
],
[
-1.00829,
1.02869,
-0.43451
],
[
1.12933,
0.36839,
0.91829
],
[
-1.2553,
1.35188,
2.00305
],
[
1.60731,
-0.64427,
-0.97169
],
[
0.2287,
-0.43625,
-0.38296
],
[
0.70076,
0.66284,
-0.24823
],
[
-0.06885,
0.0228,
-0.0738
],
[
0.0705,
0.61647,
0.08859
],
[
0.5069,
-0.46529,
-0.21509
],
[
-0.26851,
-0.37537,
-0.20304
],
[
-0.43016,
-0.58868,
-0.2436
],
[
0.02697,
-0.66049,
-0.47618
],
[
-0.66804,
0.96219,
0.51245
],
[
-0.2448,
0.78229,
0.68979
],
[
0.67252,
0.16772,
-0.2445
],
[
-1.17248,
-1.00919,
0.64887
]
]
| null | [
[
0.5561876553086702,
-0.007358834288579336,
-0.03545911971809246
],
[
-0.007358834288579336,
0.502515657825694,
0.02118245593199616
],
[
-0.03545911971809246,
0.02118245593199616,
0.4150529905123996
]
]
| true | null | null | -501,093.588279 | null | 0.940087 | 3.182551 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:17:50 | 7927985913746031210684559992550912299094477610485830662747099529880651733484990092069647730439646341024060637774039912600340092012042434276582063730074950 | PO_7927985913746031210684559 | {"config-type": "iter_5", "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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "9400378128927907444785302387373837720350598724935357996828919611673629298431498135052174355220114658000755666411806710651480516268313061994495888154612800", "id": "MD_9400378128927907444785302"} | MD_9400378128927907444785302 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 12441514134209533502306286580973921101713176610937548558609965684595108231796638653274811003278595613704541211316998425972329040325344523489462736855775445 | CO_1244151413420953350230628 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
18.6,
0,
0
],
[
0,
18.6,
0
],
[
0,
0,
18.6
]
]
| [
[
11.2683264,
20.840091,
2.0913654
],
[
28.578807,
17.5631802,
-4.8136056
],
[
8.6269962,
-1.8910062,
10.1243892
],
[
3.1291152,
5.6941482,
16.58841
],
[
5.8171314,
13.5112818,
0.0629796
],
[
15.5990388,
0.6015612,
30.4024068
],
[
13.802409,
33.5427378,
-0.6330882
],
[
23.2662564,
22.2531516,
4.8762504
],
[
-0.05022,
26.7380208,
8.6448522
],
[
14.8878492,
14.199705,
5.511738
],
[
11.261556,
10.791627,
10.4200548
],
[
21.4582062,
1.3026882,
7.8049692
],
[
16.824072,
19.2326418,
-4.3008594
],
[
8.9348262,
-5.90271,
10.8792144
],
[
19.673499,
11.1766284,
-7.282923
],
[
3.408171,
12.3185196,
19.066209
],
[
12.4437906,
18.7836378,
9.2875194
],
[
13.4720916,
20.7295698,
-3.6360582
],
[
-6.7590726,
15.7453092,
24.8219046
],
[
14.6013906,
6.645501,
11.3721144
],
[
24.849414,
11.1028236,
11.0258196
],
[
16.2040968,
16.9413264,
9.174915
],
[
30.8525082,
-7.733787,
6.2090892
],
[
-6.369012,
6.9805428,
18.1480944
],
[
19.8242148,
-0.3059142,
-1.5540114
],
[
21.028137,
3.2738604,
-2.5062012
],
[
30.390912,
12.8103408,
12.4913322
],
[
8.7251112,
2.7310194,
-20.489016
],
[
8.8393152,
8.729538,
6.1566
],
[
10.194753,
7.7719728,
-4.2482772
],
[
10.2574722,
5.541126,
-11.576268
],
[
-11.027568,
3.3274098,
3.5817648
],
[
22.0436598,
15.2853684,
2.8001928
],
[
14.3429994,
-5.9317074,
-4.656603
],
[
18.7904268,
4.1507388,
8.4821952
],
[
38.2243392,
15.4887594,
-0.6858936
],
[
23.0602242,
19.53651,
10.5771132
],
[
5.8422228,
-4.6353618,
24.572925
],
[
0.1705434,
-2.8820328,
8.2701738
],
[
12.8370318,
-4.1863392,
2.7055188
],
[
22.716831,
9.8586138,
4.3242768
],
[
1.899897,
13.2451158,
31.2071544
],
[
11.801979,
11.0881296,
-2.0949924
],
[
21.2685048,
-9.91659,
31.027218
],
[
-4.0528842,
26.3838024,
15.890166
],
[
1.8922524,
5.2393038,
5.5627392
],
[
22.610067,
-3.177438,
9.1856658
],
[
6.31563,
-1.3089936,
5.6623422
],
[
5.604645,
19.6526112,
-2.5930074
],
[
17.5424598,
4.557372,
21.5641518
],
[
12.6439452,
10.0430514,
39.3876204
],
[
34.1519436,
26.5071018,
-0.348936
],
[
5.5212054,
3.435048,
-5.0610228
],
[
5.586882,
-1.5529698,
10.8188388
],
[
9.8030556,
20.2559022,
6.086199
],
[
8.4786426,
-11.4526896,
3.6053682
],
[
-3.4152762,
6.5378256,
3.8705484
],
[
5.3042364,
11.8412064,
14.5006902
],
[
5.2565832,
17.6132328,
-5.0776884
],
[
15.9149226,
4.5203022,
13.054131
],
[
9.7138872,
15.3131568,
0.1778904
],
[
10.9852344,
18.2385834,
17.6111496
],
[
3.8727804,
20.6407734,
20.56695
],
[
8.491923,
24.4936704,
-8.0452068
],
[
11.9812458,
26.0614272,
8.8246398
],
[
21.148944,
15.788982,
-3.6472554
],
[
6.5261076,
4.2074502,
19.2558546
],
[
7.863336,
11.954499,
4.2620598
],
[
-0.7256418,
11.9884254,
1.5260556
],
[
20.4331974,
13.301604,
9.4111164
],
[
18.0304308,
11.2083042,
23.651853
],
[
-1.0168062,
10.5012438,
15.594333
],
[
-3.0608532,
2.3815068,
6.4509078
],
[
13.9629084,
10.672494,
9.2784612
],
[
-4.5202464,
17.0737956,
23.216985
],
[
12.5182836,
1.3277238,
4.4537328
],
[
26.1955332,
20.2561626,
10.5217596
],
[
17.7917742,
18.350667,
24.0869814
],
[
3.4905504,
18.9018036,
4.5468444
],
[
7.5177108,
9.6603564,
-3.6285624
],
[
1.5297198,
11.1543084,
7.2840948
],
[
27.6978552,
14.2241454,
15.0922818
],
[
4.635492,
7.6235448,
8.4402708
],
[
17.0842488,
13.2626184,
8.3082666
],
[
8.2432968,
14.6255334,
2.4767202
],
[
4.8668202,
25.1738724,
14.4798768
],
[
5.829984,
10.2422202,
20.6625726
],
[
11.9000196,
21.4812888,
17.9468424
],
[
17.3377854,
14.9399292,
15.0873342
],
[
19.5197328,
2.41986,
20.8977324
],
[
3.1726206,
-6.5117484,
5.1888048
],
[
18.5262324,
14.662473,
1.98927
],
[
19.908324,
17.0036364,
4.3494984
],
[
20.7467934,
17.542311,
9.0919776
],
[
22.6855272,
10.2144504,
17.2527276
],
[
10.8002574,
12.2638728,
4.3269552
],
[
13.7596104,
16.937904,
-7.8281634
],
[
9.0027534,
0.5029254,
2.473614
],
[
10.5811494,
8.8448394,
16.8815274
],
[
30.3539166,
31.8974376,
19.0020018
],
[
22.037373,
19.3108734,
17.7455532
],
[
11.978307,
15.1200702,
14.7069084
],
[
-15.5211978,
4.6954212,
21.3410634
],
[
9.846003,
3.1808604,
8.739303
],
[
12.640746,
5.815755,
14.4757662
],
[
14.8240512,
15.575547,
32.388087
],
[
17.4512082,
-0.114669,
0.2211912
],
[
20.2550094,
5.807385,
13.3339122
],
[
14.510232,
5.9058534,
8.6958906
],
[
19.3877472,
18.2164866,
14.0548296
],
[
2.3348952,
-2.2304562,
12.030015
],
[
17.193282,
10.2144132,
28.805541
],
[
14.3374938,
21.4466556,
2.9614734
],
[
24.6204666,
22.3654584,
-2.0627586
],
[
8.5266306,
24.2732976,
13.7418846
],
[
6.8722536,
1.524084,
5.5604142
],
[
4.6419648,
31.608189,
12.0480012
],
[
17.400765,
14.4825366,
5.8321974
],
[
5.674488,
27.2550636,
12.4585218
],
[
17.7901188,
15.46311,
11.0295582
],
[
8.732793,
6.1597062,
0.7468272
],
[
17.7739554,
24.8726082,
-2.211726
],
[
13.9000962,
21.1145712,
12.3262758
],
[
17.0148336,
5.0488026,
5.810826
],
[
2.1368982,
10.579866,
32.9873976
],
[
5.6446908,
16.9203456,
3.2364372
],
[
0.3449556,
6.8014062,
22.6992726
],
[
8.2305744,
17.337339,
15.9768606
],
[
25.0204224,
10.416465,
6.3153324
],
[
14.9753436,
31.085529,
2.8440888
],
[
10.0516818,
4.316688,
4.2293796
],
[
1.0035816,
2.3460924,
5.1882654
],
[
15.0968388,
9.21351,
2.5535196
],
[
24.1649154,
14.5351746,
15.9226416
],
[
5.5933548,
6.2429598,
3.9988326
],
[
10.1904378,
17.9187006,
7.8332226
],
[
10.847241,
1.312323,
-3.6037314
],
[
16.6648932,
26.5107102,
13.9721526
],
[
19.8870828,
8.151915,
17.0640492
],
[
15.729741,
12.9371184,
16.824537
],
[
14.8973352,
11.3399364,
6.2997828
],
[
17.4627402,
24.664809,
10.8055398
],
[
12.5398224,
10.0973448,
13.631754
],
[
-2.8491852,
17.0439426,
16.4070972
],
[
9.256662,
9.644286,
27.7336416
],
[
8.5628076,
-21.941955,
7.0517436
],
[
3.596589,
15.9267894,
18.7223508
],
[
5.6663226,
0.569439,
8.100207
],
[
4.8910374,
7.1220702,
19.8747324
],
[
11.3595594,
6.8494872,
11.7331404
],
[
16.4572056,
19.4054172,
2.852124
],
[
36.5551566,
8.6656656,
19.1020512
],
[
11.3502408,
12.4649946,
8.2905594
],
[
10.6203024,
14.8321236,
10.5021738
],
[
10.5462744,
23.9672346,
16.49913
],
[
15.0335988,
5.413344,
19.6227024
],
[
6.677772,
13.2899232,
8.9035596
],
[
28.0991316,
-7.0121628,
13.8070404
],
[
14.2058058,
-5.572932,
10.958655
],
[
8.7428742,
9.6571014,
2.2110936
],
[
9.5978418,
16.5639324,
4.7388336
],
[
14.1660762,
-0.228129,
7.4562936
],
[
5.8677978,
-14.322651,
10.559034
],
[
2.774376,
8.104671,
6.2364684
],
[
11.5371522,
7.6738392,
2.2235928
],
[
-5.6842158,
3.0728316,
6.7684284
],
[
1.3472724,
2.136675,
10.2879204
],
[
14.7110748,
9.4898688,
11.9991948
],
[
1.521201,
10.1783664,
2.9733588
],
[
6.8361138,
16.1917464,
0.2335974
],
[
3.7531638,
15.917694,
25.0487316
],
[
25.8785892,
19.8338496,
-4.9616988
],
[
-5.9620998,
8.3265876,
5.6069886
],
[
5.3493972,
13.2792096,
3.0093684
],
[
14.3532666,
14.7274056,
26.6524608
],
[
7.134681,
7.0729104,
16.5444954
],
[
1.0249902,
12.6815544,
17.7120732
],
[
16.9369368,
8.819376,
6.285219
],
[
13.7626608,
10.2684276,
17.9609226
],
[
3.7970784,
3.9859056,
7.5588354
],
[
25.7629344,
-3.7351962,
12.4933224
],
[
4.5522384,
10.724295,
27.6743634
],
[
-0.4250844,
21.3782076,
13.013025
],
[
-3.6503616,
23.3164206,
16.0552782
],
[
15.2864658,
-2.8365558,
1.6628028
],
[
-1.5722766,
2.0197926,
8.9468232
],
[
9.8926332,
22.1227656,
12.2069568
],
[
-8.611335,
18.6486018,
11.2855686
],
[
3.4899552,
19.9268682,
13.4560398
],
[
27.0652692,
12.8105454,
-0.9553332
],
[
0.7061304,
4.3548552,
18.1612818
],
[
12.592107,
17.0981988,
1.8979254
],
[
7.722162,
6.3649014,
7.7514756
],
[
20.861109,
6.6676722,
9.6516144
],
[
7.3923468,
19.6346994,
18.3646356
],
[
-5.0186334,
0.620496,
17.6068158
],
[
17.7759642,
2.1470538,
16.4459154
],
[
-1.4616252,
-6.3542808,
-5.1604026
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3994257744276313565840694738343437729598548066731514806143764937052237062721816730837042508970619837536651230035023086029099841594769881546715740604433672 | 1 | CASTEP | PBEsol | null | [
[
-0.64797,
-0.18221,
0.56095
],
[
0.10693,
-0.34247,
0.52679
],
[
-0.57254,
-0.64863,
-0.0958
],
[
-0.15492,
0.57967,
-0.45125
],
[
0.31277,
0.59107,
-0.80282
],
[
0.53348,
-0.62014,
-0.16681
],
[
0.34643,
-0.05655,
-0.32175
],
[
0.14592,
-0.26166,
0.41274
],
[
-0.34022,
0.0334,
0.46447
],
[
-1.07981,
-0.22384,
-0.83012
],
[
0.05914,
0.16907,
0.03417
],
[
0.13963,
0.56549,
-0.10736
],
[
-0.18682,
-0.23993,
0.18053
],
[
-0.35989,
0.03977,
0.03327
],
[
-0.16363,
-0.55289,
-0.13196
],
[
-0.13632,
-0.6806,
-0.38419
],
[
-0.73443,
0.74242,
0.68933
],
[
0.19553,
0.09368,
0.97237
],
[
0.02824,
0.39748,
-0.21109
],
[
-0.0816,
-0.2236,
-0.43085
],
[
0.61151,
-0.20195,
-0.07297
],
[
-0.64869,
-0.34191,
-0.09724
],
[
-0.43168,
0.22889,
-0.20157
],
[
0.25819,
0.40026,
0.0311
],
[
-1.4482,
-0.46481,
-0.86098
],
[
-0.52417,
-0.32514,
0.3133
],
[
0.07627,
0.08277,
-0.05737
],
[
0.29464,
0.11849,
-0.09596
],
[
-0.53447,
-0.13093,
0.81576
],
[
0.25222,
0.28048,
-0.39046
],
[
0.07235,
-0.18008,
0.70309
],
[
0.12767,
-0.25131,
-0.6667
],
[
-0.18591,
0.10014,
-0.0833
],
[
0.34883,
0.26195,
0.15272
],
[
-0.12769,
-0.22977,
0.74946
],
[
-0.32419,
-0.19354,
0.32266
],
[
-0.41144,
0.151,
0.22646
],
[
0.00086,
-0.24682,
0.50901
],
[
-0.02153,
-0.35899,
0.95661
],
[
-0.06898,
-0.47357,
0.24239
],
[
0.27452,
-1.04276,
0.14558
],
[
-0.086,
0.2328,
0.4859
],
[
-0.26358,
0.72759,
-0.83725
],
[
-0.01206,
-0.50336,
-0.15744
],
[
-0.32786,
-0.17581,
-0.47197
],
[
0.59324,
-0.35857,
0.38491
],
[
0.02378,
-0.16668,
0.05381
],
[
0.14909,
-0.52139,
1.70999
],
[
0.2532,
-0.10292,
0.05985
],
[
-0.12899,
0.54108,
0.49997
],
[
-0.20212,
1.03314,
-0.42358
],
[
0.04573,
-0.58661,
0.5294
],
[
-0.09645,
0.15549,
-0.71134
],
[
0.10157,
-0.24994,
-0.28648
],
[
-0.0293,
0.4581,
0.32531
],
[
0.09795,
-0.34971,
0.04192
],
[
-0.39625,
0.05981,
-0.41031
],
[
-0.25579,
-0.00025,
1.35734
],
[
-0.14696,
-0.0739,
0.31234
],
[
-0.09012,
0.17881,
0.16644
],
[
0.36604,
-0.13391,
-0.51449
],
[
-0.40371,
0.43362,
-0.24573
],
[
0.12812,
-0.35543,
0.21624
],
[
0.1744,
-0.63378,
0.54256
],
[
0.15769,
-0.26882,
-0.53337
],
[
0.11842,
-0.25663,
0.00712
],
[
0.37929,
0.05759,
1.01892
],
[
0.57675,
-0.28456,
-0.03253
],
[
-0.01341,
-0.0274,
-0.27392
],
[
-0.34793,
0.42117,
-0.53321
],
[
0.35816,
-0.25582,
0.21026
],
[
0.35243,
-0.09774,
-0.30225
],
[
0.98525,
-0.05449,
-0.04227
],
[
-0.27463,
-0.11035,
0.51712
],
[
-0.45933,
0.03118,
0.7059
],
[
-0.07847,
-0.51013,
0.09241
],
[
-0.28912,
0.87944,
0.13821
],
[
-0.32848,
0.70323,
-0.12687
],
[
0.17695,
0.44438,
-0.03167
],
[
0.07026,
-0.45045,
-0.23706
],
[
-0.39635,
-0.25549,
0.22347
],
[
-0.29505,
0.38846,
-0.23672
],
[
-0.55161,
0.58829,
-0.14127
],
[
-0.07805,
-0.36083,
0.6261
],
[
0.08649,
0.26231,
0.85023
],
[
0.08669,
-0.4825,
0.30474
],
[
-0.27158,
-0.61024,
-0.74343
],
[
-0.40525,
-0.14456,
0.08167
],
[
-0.17166,
-0.47153,
0.38483
],
[
-0.08638,
0.29142,
-0.23896
],
[
0.19441,
1.43708,
0.48154
],
[
-0.15358,
0.694,
-0.00028
],
[
0.10542,
-0.1503,
-0.37532
],
[
0.18452,
-0.27267,
0.5422
],
[
0.05203,
0.49746,
0.54647
],
[
0.4769,
0.02102,
0.14622
],
[
0.33871,
0.41335,
0.34046
],
[
0.26832,
0.64821,
-0.04728
],
[
-0.61625,
-0.1191,
0.61748
],
[
0.72064,
-0.27552,
0.06241
],
[
0.3709,
1.03143,
0.27093
],
[
-0.81076,
-0.07631,
0.09589
],
[
-1.00828,
-0.10541,
0.08594
],
[
-0.03648,
0.14091,
-0.58931
],
[
-0.01057,
0.30158,
-0.28041
],
[
0.50517,
0.08371,
-0.08923
],
[
-0.02251,
0.0569,
-0.6248
],
[
0.7784,
0.71428,
0.47913
],
[
-0.73111,
0.44567,
0.42462
],
[
-0.32645,
-0.30661,
0.71944
],
[
0.34177,
-0.44781,
-0.11904
],
[
0.83703,
-0.02605,
-0.48244
],
[
0.48984,
0.20726,
-0.17189
],
[
-0.46239,
0.37698,
-0.94573
],
[
-0.67871,
-0.84938,
-0.14484
],
[
0.29382,
0.64317,
-0.37469
],
[
-0.49801,
0.63447,
-0.41335
],
[
1.17436,
0.18308,
-0.80242
],
[
-0.24272,
0.1729,
0.4343
],
[
0.22754,
-0.07032,
-0.42586
],
[
-0.22445,
-0.43808,
-0.03672
],
[
-0.2781,
0.15697,
-0.46625
],
[
-0.34782,
0.43978,
-0.67695
],
[
-0.34251,
-0.58143,
0.07136
],
[
-0.05891,
0.30506,
0.17822
],
[
-0.63399,
0.46356,
-1.28601
],
[
-0.75459,
0.36128,
-1.04087
],
[
0.01616,
-0.47561,
-0.21559
],
[
0.48443,
-0.2967,
-0.19717
],
[
0.35522,
-0.17299,
-0.02523
],
[
-0.14363,
-0.24939,
0.01924
],
[
0.01877,
-0.49573,
0.38202
],
[
1.26972,
-0.19189,
0.17671
],
[
-0.40876,
-0.67973,
-0.51275
],
[
0.73689,
0.41819,
-0.11417
],
[
0.66365,
-0.4646,
-0.0014
],
[
-0.32527,
-0.15797,
0.02211
],
[
0.09471,
0.1399,
0.96481
],
[
0.2421,
-0.21502,
-0.28144
],
[
-0.18193,
0.32892,
-0.05037
],
[
0.28817,
0.45483,
-0.2162
],
[
0.42203,
0.04131,
-0.64357
],
[
-0.46202,
0.09905,
0.47813
],
[
0.2409,
0.10494,
0.0762
],
[
-0.14569,
-0.55836,
-0.01851
],
[
-1.04338,
-0.76339,
-0.07667
],
[
-0.49579,
-0.4161,
0.24323
],
[
-0.12137,
-0.20746,
0.62559
],
[
0.35861,
0.43908,
0.03019
],
[
0.32676,
0.08972,
-0.58475
],
[
0.2938,
-0.02904,
0.3341
],
[
0.19527,
0.31394,
0.43957
],
[
0.10023,
0.22624,
-0.29814
],
[
0.10799,
-0.14787,
-0.08601
],
[
-0.07246,
-0.143,
0.45512
],
[
0.16341,
0.38943,
0.19637
],
[
0.03869,
0.60427,
-0.2769
],
[
-0.28198,
0.14845,
0.00225
],
[
0.06603,
0.09338,
0.05011
],
[
-0.62208,
0.37509,
0.15527
],
[
-0.13072,
-0.02349,
-0.9094
],
[
1.17028,
-0.69623,
-1.22512
],
[
0.3002,
-0.44023,
0.59163
],
[
0.43222,
-0.22469,
0.15833
],
[
-0.30468,
-1.01748,
-0.29978
],
[
-0.71578,
0.64974,
0.25113
],
[
0.42491,
0.19751,
-0.57079
],
[
0.56916,
-0.20577,
-0.29612
],
[
-0.42728,
0.06204,
-0.11527
],
[
-0.06488,
-0.26337,
0.01954
],
[
0.90124,
-0.48923,
0.16132
],
[
0.2534,
0.1258,
-0.19912
],
[
-0.45622,
-0.19191,
0.31004
],
[
-0.26279,
-0.19303,
-0.0489
],
[
0.3883,
0.60058,
0.82239
],
[
-0.42404,
0.28057,
-0.65222
],
[
-0.03205,
-0.40458,
-0.1851
],
[
0.0185,
0.06339,
-0.22495
],
[
0.70078,
-0.23082,
0.70569
],
[
0.12325,
0.15603,
-0.44985
],
[
0.68177,
0.477,
-0.23284
],
[
-0.65409,
-0.97678,
-0.5555
],
[
0.04761,
-0.06898,
0.18164
],
[
0.13638,
-0.17984,
0.01079
],
[
-0.11273,
-0.18303,
-0.05626
],
[
-0.11921,
0.15487,
-0.32294
],
[
-0.66759,
0.47493,
-0.19202
],
[
0.51297,
0.24163,
0.29705
],
[
0.34945,
0.80636,
-0.01761
],
[
0.1265,
0.11614,
0.15889
],
[
0.51298,
-0.34449,
0.14648
],
[
-0.09123,
0.23231,
-0.31538
],
[
0.27712,
0.67788,
-1.20422
],
[
-0.13457,
0.27095,
0.28505
],
[
0.09026,
0.12696,
0.24175
],
[
0.97472,
0.05428,
0.01047
],
[
0.33391,
-0.2801,
-0.1647
],
[
0.1761,
-0.06391,
-0.16625
]
]
| null | [
[
-0.48915204939048174,
0.003575686069295996,
0.017173019480033053
],
[
0.003575686069295996,
-0.5873071889190384,
-0.03699772202519602
],
[
0.017173019480033053,
-0.03699772202519602,
-0.4960121324648195
]
]
| true | null | null | -284,180.517468 | null | 0.684141 | 1.831723 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:23:26 | 724760973318209224636305825349948885608347088980155882750040548521412107560412376126843432218100118017798739901333193760648283122472421825288137783015358 | PO_7247609733182092246363058 | {"config-type": "aimd", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "11598964150824304561406563066599627773802852226592167872332117863146893682976906357645543298602203713007596255418592805153267519841194089810872727949878097", "id": "MD_1159896415082430456140656"} | MD_1159896415082430456140656 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12486606491007978673646846674655977916266466096070969941672377910394896454050819397687457285965594941724103870795846856239995396735534373472862037816464771 | CO_1248660649100797867364684 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge64 | Ge | A | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
]
| [
"Ge"
]
| [
1
]
| 1 | 64 | [
[
11.386803,
0,
0
],
[
0,
10.974095,
0
],
[
0,
0.894386,
11.466459
]
]
| [
[
1.30818425,
1.58886075,
1.5518247
],
[
-0.17388787,
0.67235378,
5.36074158
],
[
4.03479978,
4.50326398,
1.45280036
],
[
1.47260968,
7.06779532,
1.27841845
],
[
9.96327044,
2.15620668,
9.74462112
],
[
8.54158253,
3.2406469,
5.82451398
],
[
2.72971274,
6.08513876,
8.71260541
],
[
9.93402913,
9.51193398,
1.4133328
],
[
-0.0911172,
3.26747764,
8.37076733
],
[
6.98215986,
1.55755206,
1.56097493
],
[
9.99326328,
4.68626561,
7.00733656
],
[
10.14920554,
7.29405069,
4.39860247
],
[
3.04729067,
8.48363475,
0.01253284
],
[
7.11922281,
4.46145767,
4.48606862
],
[
3.13977429,
8.76340997,
5.87172139
],
[
0.13151757,
2.96420198,
2.83539158
],
[
4.27862539,
7.88624714,
10.45546131
],
[
4.33276964,
7.15067465,
4.23259108
],
[
4.31729497,
1.72909265,
4.36209327
],
[
7.02413162,
10.05601949,
4.33117969
],
[
4.49866397,
9.92037446,
1.61489022
],
[
1.24833521,
5.06286276,
10.23102831
],
[
5.67560393,
0.04307813,
0.17705359
],
[
5.63812996,
5.24471138,
0.07125258
],
[
10.15221166,
8.04518409,
10.04321918
],
[
1.50820483,
9.87525623,
4.07050121
],
[
8.64020364,
8.38220104,
-0.01448214
],
[
2.59567868,
2.78979847,
-0.01129446
],
[
5.30508874,
5.81882619,
5.74716125
],
[
4.09031044,
10.05066057,
7.24685942
],
[
5.78950612,
8.84907839,
8.53102256
],
[
2.76378205,
3.43555079,
5.44652216
],
[
1.60374011,
7.38629825,
7.19121269
],
[
1.20728579,
1.77130687,
7.0471825
],
[
0.00748113,
5.20173982,
-0.02269212
],
[
0.19841504,
0.05591322,
0.10932122
],
[
2.58539639,
0.31905552,
2.92241054
],
[
8.54085378,
0.20815527,
2.7627745
],
[
4.32307947,
4.51638586,
7.08020591
],
[
9.81192844,
2.0870359,
4.24885052
],
[
5.65666767,
2.94695616,
3.02666358
],
[
7.12750102,
2.05629869,
6.89966651
],
[
7.25064929,
7.45206916,
7.08362291
],
[
5.8540579,
8.39114743,
2.97851592
],
[
8.39065046,
0.65053947,
8.52172326
],
[
1.62171987,
10.52842831,
10.06592276
],
[
-0.00833514,
8.43969613,
2.78505383
],
[
4.22191911,
2.13308177,
9.82056348
],
[
8.47774812,
5.81669431,
2.69394134
],
[
1.34357443,
4.576827,
4.49829187
],
[
2.81800601,
0.62636434,
8.83758981
],
[
8.66741809,
8.59489801,
5.76811047
],
[
0.12334185,
5.94565969,
5.70263699
],
[
7.28050549,
6.98198233,
1.62922329
],
[
8.57674498,
2.66105246,
-0.01351896
],
[
5.65355908,
0.4619112,
5.7091958
],
[
7.28920501,
10.33127537,
10.15015537
],
[
2.85168817,
5.60654831,
3.0260788
],
[
7.08792049,
4.8852166,
10.03887339
],
[
9.89734085,
10.07535049,
7.01441136
],
[
9.92992988,
4.04882172,
1.20497578
],
[
5.86267771,
3.39211276,
8.52682584
],
[
-0.07613216,
8.96460578,
8.84297905
],
[
8.59833436,
5.94686159,
8.59634698
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7874513991191431278353473996417839433106890532877945174361378854782227563247019509665582115579075565361022474010419080625889373590392865065678109121627092 | 1 | CASTEP | PBEsol | null | [
[
0.55806,
-0.78314,
-1.68225
],
[
1.18979,
-2.6851,
1.40709
],
[
0.10167,
-3.46892,
0.29554
],
[
-0.18993,
-1.15277,
0.77077
],
[
-1.30225,
-1.5387,
2.71065
],
[
2.26752,
1.85681,
-1.35791
],
[
2.21379,
-0.06027,
0.55163
],
[
0.62651,
3.33333,
0.33222
],
[
1.92803,
1.815,
-0.05528
],
[
0.48456,
0.17151,
-0.78059
],
[
-0.23033,
0.15648,
0.93507
],
[
-1.58049,
-0.80582,
-1.18883
],
[
-0.78762,
1.12337,
2.60675
],
[
-1.3931,
1.25206,
-1.76803
],
[
-3.0043,
-2.96822,
-4.11011
],
[
-1.66509,
2.52754,
1.19364
],
[
1.92159,
-2.88858,
-3.30398
],
[
-1.61128,
0.923,
-0.14063
],
[
-3.10548,
-0.09017,
-0.45304
],
[
1.39653,
-0.8993,
0.07033
],
[
-3.14964,
-1.80515,
2.06208
],
[
2.74988,
-3.80029,
-5.59023
],
[
1.94553,
1.49536,
-3.51349
],
[
1.4325,
2.41827,
-0.45123
],
[
-6.95607,
-7.81604,
7.08368
],
[
-2.35565,
-2.076,
3.46511
],
[
0.41348,
-3.19594,
1.23588
],
[
2.37841,
-0.35025,
0.21364
],
[
4.84465,
2.14413,
-1.24999
],
[
2.88372,
3.67388,
2.91875
],
[
0.06728,
-0.10773,
1.33309
],
[
4.08356,
-5.00859,
4.29111
],
[
-1.49634,
0.96618,
-0.11786
],
[
1.70049,
0.39687,
-0.24167
],
[
-2.87371,
6.4793,
2.66589
],
[
-1.7839,
-0.56201,
-1.09461
],
[
4.86982,
1.64896,
-1.15145
],
[
0.49,
0.24269,
0.6612
],
[
-3.30393,
-1.59379,
3.22874
],
[
-0.80009,
-1.13857,
-1.70806
],
[
0.72104,
2.05158,
-1.46486
],
[
-2.33786,
-2.82732,
2.85129
],
[
-1.96619,
-2.18315,
1.287
],
[
0.12235,
0.84276,
-0.49334
],
[
1.10344,
0.02112,
-0.85831
],
[
-5.28268,
-3.23177,
3.58889
],
[
1.71833,
-0.72864,
0.31134
],
[
0.88552,
1.07166,
2.20335
],
[
5.86122,
-5.59643,
5.58895
],
[
-2.84111,
0.62761,
-4.60404
],
[
2.71808,
2.8087,
-6.39639
],
[
-0.47284,
0.83514,
-1.93106
],
[
-0.63546,
1.97529,
1.94989
],
[
-5.12403,
4.21689,
-5.75183
],
[
-0.95783,
-1.36839,
-1.05956
],
[
-0.08871,
-0.70267,
1.70283
],
[
-3.84388,
1.9298,
-1.96975
],
[
-0.98984,
2.68582,
-0.47667
],
[
-0.15825,
-0.62746,
0.40499
],
[
1.10393,
1.97243,
1.31927
],
[
-0.65547,
0.75926,
2.81999
],
[
-0.23282,
-0.26279,
-0.12493
],
[
7.77986,
5.61902,
-8.45278
],
[
0.61499,
2.28214,
-0.51785
]
]
| null | [
[
0.373776524296191,
0.035047615938603074,
-0.13818144012447076
],
[
0.035047615938603074,
0.43140494736507057,
-0.38314573482378916
],
[
-0.13818144012447076,
-0.38314573482378916,
0.36803691927917703
]
]
| true | null | null | -162,370.099943 | null | 3.719082 | 12.788632 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:37:17 | 10876372670762794047453599692761683572927634081229119483023575242231879732082835776961622779623725899020226648674281263294605854079305780934399230085539849 | PO_1087637267076279404745359 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "spc_ele_cryst", "hash": "1406383406495818635985055412089368180179295071351469529322162521485023015689134506503088551415028905432151238287189538657629899480462676899181405964420533", "id": "MD_1406383406495818635985055"} | MD_1406383406495818635985055 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12494483818347749197582350947966621417043050747177817632306074856637023786906706654107866290302474510693709746516010910082429056754385267230552653869334423 | CO_1249448381834774919758235 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge104Sb26Te144 | Ge52Sb13Te72 | A72B52C13 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.3795620437956204,
0.0948905109489051,
0.5255474452554745
]
| 3 | 274 | [
[
16.868601,
0,
0
],
[
0,
17.891844,
0
],
[
0,
0,
25.302854
]
]
| [
[
2.16943704,
17.14580778,
1.52520543
],
[
12.14439747,
1.11389253,
11.48929222
],
[
10.43800353,
11.34269553,
5.88316658
],
[
2.70881055,
17.4327035,
5.91390955
],
[
12.29599559,
16.73529731,
4.28734088
],
[
10.24460502,
5.8446929,
14.90909945
],
[
8.37883654,
8.97605187,
20.3948088
],
[
11.77330512,
17.26129963,
16.57051015
],
[
-0.14005999,
8.63043511,
25.07571028
],
[
6.40212327,
11.41839592,
6.21111687
],
[
8.32532934,
8.35459656,
4.05361842
],
[
2.34579826,
12.62790247,
14.52249714
],
[
8.97195342,
15.48580249,
10.607007
],
[
16.58380841,
6.48888874,
11.40789294
],
[
14.95710174,
5.36384959,
18.50719059
],
[
3.81144353,
0.57252112,
13.36878821
],
[
2.40472028,
11.42140175,
2.0852588
],
[
-0.3139584,
14.46070718,
25.6584097
],
[
0.27632455,
2.70227677,
7.91534
],
[
13.45210203,
0.52610967,
7.51924912
],
[
3.81879824,
13.94570835,
8.76017699
],
[
2.32364979,
13.79869106,
11.05000937
],
[
4.89059541,
14.13199823,
20.76040974
],
[
6.52922818,
11.64240181,
22.8258058
],
[
14.09789955,
4.16262697,
8.40672142
],
[
9.13586562,
13.13930505,
14.49489173
],
[
6.27574371,
17.4359956,
22.90029741
],
[
6.39011283,
17.5766076,
1.63203408
],
[
4.70902179,
2.2974559,
-0.22861129
],
[
14.85669983,
5.32747547,
6.20021134
],
[
16.87990296,
9.82961807,
12.78909983
],
[
5.83884694,
2.43527678,
6.62284491
],
[
6.26499841,
11.34609498,
18.50329395
],
[
6.68374456,
5.39358583,
2.08133686
],
[
4.15396047,
8.54500156,
25.18590421
],
[
2.02674554,
11.71600886,
6.49374975
],
[
6.35040414,
11.07800359,
14.66510403
],
[
13.14259694,
14.2932932,
7.82161823
],
[
2.87508435,
9.14260704,
10.77790248
],
[
2.47231277,
5.58082398,
6.13961101
],
[
8.68925254,
2.53665197,
17.04149747
],
[
6.20779699,
11.65190238,
1.83352071
],
[
4.51397015,
14.50189421,
25.18390528
],
[
15.93149961,
11.72609986,
15.72660936
],
[
8.6447869,
14.48230264,
25.19959305
],
[
10.89610413,
10.69150398,
12.78740454
],
[
15.43200346,
16.57419915,
18.67821258
],
[
4.59939275,
2.77761932,
16.76650605
],
[
2.34439817,
5.57892745,
18.67611245
],
[
13.3559004,
8.53356867,
9.57004544
],
[
11.046707,
14.84910333,
13.63970587
],
[
4.8103346,
8.67097803,
8.44692766
],
[
8.92286579,
2.5475481,
25.12899809
],
[
16.81630834,
0.89022659,
13.18088922
],
[
10.88380692,
4.32973679,
12.23200689
],
[
4.63399025,
2.38682567,
4.08059126
],
[
6.52907636,
1.19215146,
11.49999533
],
[
4.50987108,
2.38990306,
20.95620323
],
[
0.04724895,
2.43130479,
20.9710054
],
[
8.48750407,
8.37699714,
25.10129147
],
[
6.41165403,
5.26913017,
14.80619274
],
[
15.7834945,
2.90259385,
10.30099429
],
[
10.74740741,
17.60759627,
18.99341024
],
[
9.96703219,
15.21100166,
16.24939163
],
[
8.85358645,
8.45081889,
8.57468177
],
[
14.73710145,
10.72619626,
8.17322669
],
[
16.69799197,
1.97842643,
17.43480503
],
[
4.7710139,
14.77939671,
16.76810013
],
[
9.0383651,
2.51806234,
4.28281167
],
[
16.73800429,
15.44939259,
7.8142551
],
[
14.90880694,
9.56052473,
19.75500084
],
[
10.60670641,
6.02584782,
18.70860131
],
[
4.27362633,
8.31022478,
21.14870734
],
[
0.16487371,
2.34146984,
25.47271206
],
[
14.83900466,
14.25740216,
19.15109762
],
[
13.04949913,
2.57164841,
25.21798823
],
[
3.8044768,
17.18980383,
9.076741
],
[
2.69634466,
4.83480565,
14.13579363
],
[
1.05364656,
7.33567393,
15.35250666
],
[
8.14992962,
8.47250381,
16.67060824
],
[
12.6562077,
8.23586628,
16.56279278
],
[
12.57589629,
8.97893245,
20.88970733
],
[
13.37700302,
0.10321805,
18.37951239
],
[
12.59730254,
8.37114651,
-0.15305696
],
[
2.04113446,
17.48959956,
18.71300401
],
[
5.62500369,
17.41620722,
6.47768244
],
[
14.20960342,
10.01780448,
14.73989927
],
[
2.20386585,
11.34609498,
22.99300706
],
[
2.24278171,
17.00750383,
22.99009724
],
[
15.36859439,
12.0723965,
10.33520374
],
[
3.09130608,
3.40764482,
10.64020435
],
[
12.71789617,
15.05809796,
20.64080315
],
[
8.31240799,
8.38803641,
12.78780938
],
[
12.90289412,
8.66226471,
4.20315829
],
[
6.1675485,
17.64910535,
14.17288761
],
[
0.10996641,
14.62389869,
21.20751117
],
[
2.46480624,
5.37834198,
2.32295381
],
[
10.51880413,
4.17713725,
6.28042139
],
[
0.34418693,
8.54514469,
20.68138893
],
[
9.19500693,
14.54299177,
7.28780392
],
[
10.50210422,
5.84251009,
9.80141474
],
[
5.95945744,
12.99320025,
12.27120101
],
[
4.07641551,
14.17320314,
3.97042264
],
[
12.95380355,
5.48805477,
24.93540595
],
[
12.25589893,
2.35871758,
16.42160285
],
[
9.57751933,
17.32449363,
7.35976523
],
[
3.20876215,
5.98954526,
9.57745918
],
[
6.52894141,
5.60168587,
22.69058735
],
[
5.48210977,
6.40765977,
11.36290446
],
[
13.69470625,
14.35650508,
10.86089584
],
[
16.61120302,
15.80950174,
13.64830884
],
[
14.89839901,
5.3971642,
22.97478901
],
[
14.78709998,
11.65199184,
23.13639834
],
[
0.3697766,
17.37179966,
16.56319762
],
[
6.97843902,
4.07504639,
9.74116864
],
[
10.35750657,
17.50350153,
2.02017986
],
[
14.17799167,
13.36370455,
13.83468966
],
[
4.91891779,
15.69399199,
11.44549298
],
[
10.91960209,
5.7437829,
1.66389038
],
[
0.67786473,
2.50571697,
3.8974239
],
[
10.89340515,
11.49270075,
2.269666
],
[
2.09533327,
11.38309531,
18.49441265
],
[
14.48360011,
17.41790694,
2.05236509
],
[
4.33986932,
7.95802383,
4.38652807
],
[
14.95669689,
5.53308854,
1.67714907
],
[
10.52949882,
11.52599747,
22.96889344
],
[
8.10880398,
14.79730645,
4.7077225
],
[
10.44670773,
8.65761283,
14.96329816
],
[
2.44297827,
14.33090186,
1.63375468
],
[
6.40455235,
17.4541916,
18.63739908
],
[
1.1558028,
17.89570864,
8.55777946
],
[
5.83604676,
14.61709979,
6.17614833
],
[
2.33689164,
2.39510959,
23.06431051
],
[
14.40239467,
0.41260381,
10.33889796
],
[
8.48816194,
5.48984395,
17.0400046
],
[
14.06060307,
6.0254363,
10.65799225
],
[
6.61448209,
13.48830335,
9.73808169
],
[
2.27407297,
5.42282111,
22.96950071
],
[
9.0456186,
16.60320183,
12.9670042
],
[
12.87740566,
11.45430485,
4.36087098
],
[
12.55109944,
14.40490252,
24.80431187
],
[
0.22603925,
17.29100009,
-0.36605639
],
[
2.65343094,
2.34166665,
2.02731527
],
[
0.06897571,
8.33575644,
4.14524006
],
[
0.18538592,
9.02267801,
10.15411122
],
[
10.4109969,
14.93970763,
18.88359585
],
[
8.69981228,
5.6553614,
7.81999885
],
[
14.98459756,
8.28966705,
6.36015068
],
[
8.96265882,
2.47288543,
21.13668848
],
[
1.24478467,
10.1336005,
15.41459987
],
[
2.68193887,
14.73119608,
18.76140837
],
[
0.36186523,
13.73769777,
17.23939109
],
[
0.2926871,
5.67724313,
25.15220081
],
[
2.24261303,
8.46357578,
1.92881126
],
[
2.09145349,
0.90334131,
11.26230032
],
[
8.48615458,
5.72061296,
20.76769696
],
[
2.99704434,
15.83660788,
13.50489227
],
[
14.13330674,
11.47949657,
17.87191184
],
[
4.17718853,
17.51709933,
20.95481157
],
[
4.87129773,
5.20622244,
4.26135485
],
[
9.06623203,
2.27204949,
11.27770975
],
[
15.45830161,
2.50333735,
23.254006
],
[
0.49040397,
5.4612349,
8.45687168
],
[
0.28143574,
11.41179383,
25.14509071
],
[
0.52220128,
17.19749732,
4.01055296
],
[
11.56079448,
1.01740182,
5.51103751
],
[
16.98379668,
5.62580408,
20.36920232
],
[
14.85600821,
1.67218963,
15.31331254
],
[
5.04011869,
5.16768341,
7.39448075
],
[
12.10160183,
11.25250274,
8.49490187
],
[
6.60692495,
2.73043853,
22.98379683
],
[
0.21885323,
4.8581724,
16.30910636
],
[
4.22656293,
11.99819902,
16.66010755
],
[
4.28084609,
17.38759816,
25.08960155
],
[
6.54790172,
2.46751788,
2.1312847
],
[
8.79987682,
5.48766115,
4.10096006
],
[
0.31616819,
11.36080208,
4.34343731
],
[
4.75925648,
1.77553292,
9.15938012
],
[
2.21919941,
8.39238413,
6.35063681
],
[
15.03349963,
2.30586507,
6.32146262
],
[
8.21701605,
11.24430828,
16.66600312
],
[
15.35550436,
8.10643668,
17.58330748
],
[
14.07659451,
10.31679509,
12.01240342
],
[
6.61740035,
8.54618242,
22.88901233
],
[
4.50359596,
5.44321781,
25.35168851
],
[
6.27965723,
8.15186407,
1.99753381
],
[
6.08111379,
8.53637769,
18.84731156
],
[
2.62237584,
2.6401205,
6.31900824
],
[
4.40182769,
17.26099547,
3.73637124
],
[
16.27970127,
15.9083005,
10.66360949
],
[
6.60520436,
8.4944571,
6.31817325
],
[
4.35675479,
6.03520525,
16.64740552
],
[
15.6480059,
7.51248113,
13.78459001
],
[
10.84809609,
8.79133647,
10.5316045
],
[
0.88497741,
4.01970692,
12.14850747
],
[
6.8605275,
8.73331322,
10.30888878
],
[
4.44076042,
11.67559118,
24.95359871
],
[
6.4436875,
14.45260218,
2.00679465
],
[
0.99067607,
12.40019297,
9.13395075
],
[
6.61272775,
14.09929194,
14.74738891
],
[
2.61863101,
7.31638652,
12.82920485
],
[
8.33037305,
11.40189964,
3.92001935
],
[
0.23383255,
12.65710196,
12.74401014
],
[
11.09670553,
2.17375169,
23.09351
],
[
12.80350432,
6.06653387,
20.74029397
],
[
8.58618538,
17.56540731,
20.98550393
],
[
8.51857603,
17.30390011,
25.11419592
],
[
10.93449707,
2.44901771,
1.93614909
],
[
8.28703761,
17.29930191,
16.399893
],
[
12.97440012,
5.83385044,
3.96814538
],
[
14.91619538,
11.62220192,
2.13480179
],
[
6.67794176,
2.4586972,
15.00360561
],
[
8.26806044,
11.36459515,
12.56939515
],
[
12.54840047,
17.65150286,
21.04471261
],
[
6.7579158,
14.6636007,
23.15180778
],
[
4.51282309,
17.58820152,
16.53501024
],
[
12.50079727,
11.90009804,
21.06541034
],
[
8.55423625,
5.38782466,
25.24759257
],
[
10.80680176,
8.74964847,
2.12784351
],
[
11.24889405,
16.82559745,
9.62141023
],
[
0.20093878,
5.33958825,
4.27754868
],
[
6.84254557,
14.27989221,
18.88769491
],
[
11.13619493,
13.1021079,
11.41280169
],
[
4.47480126,
11.25069567,
8.24617482
],
[
4.879479,
3.44809828,
12.63558741
],
[
10.76400612,
8.79688294,
18.72780618
],
[
-0.19913383,
11.73679918,
20.79299982
],
[
8.51690604,
11.73440167,
20.79780736
],
[
10.54709278,
14.63470537,
22.85551136
],
[
8.79201605,
11.47040751,
25.4349096
],
[
10.53000488,
14.68059795,
2.35238103
],
[
7.8941679,
17.70269143,
4.72778766
],
[
2.28024688,
2.64237487,
19.03680463
],
[
13.52880356,
15.11730208,
16.70200908
],
[
4.34631313,
11.27660306,
4.01485445
],
[
6.36766072,
8.27701752,
14.67740122
],
[
11.62540123,
3.03905495,
8.59398785
],
[
11.95789822,
11.6661085,
15.57001
],
[
10.51949574,
8.46736885,
22.94409665
],
[
0.27268094,
17.43969921,
20.93150764
],
[
12.81419901,
17.55390285,
25.30080447
],
[
15.03299358,
2.6603025,
2.11759585
],
[
0.17362851,
14.34410604,
3.95746758
],
[
12.48770724,
6.55220797,
7.58296171
],
[
2.32034354,
14.80380118,
6.37249848
],
[
7.32210303,
17.50550541,
9.11168424
],
[
14.80580726,
2.69313403,
19.29319845
],
[
6.35755643,
2.37163549,
18.79650343
],
[
15.24820319,
14.5955938,
23.25699174
],
[
2.01547732,
8.65916942,
23.11129791
],
[
2.35198904,
8.66181741,
18.88339343
],
[
4.2527936,
5.44566899,
20.62600098
],
[
14.97700669,
8.47767455,
1.84510942
],
[
3.54714629,
11.53880803,
12.29870522
],
[
11.30950293,
14.20610624,
5.55562114
],
[
10.24079272,
2.70295666,
14.49830762
],
[
1.89950568,
1.87769535,
14.81970447
],
[
13.41610443,
3.24856844,
12.73219371
],
[
10.8764016,
5.46842742,
22.75369267
],
[
11.03299283,
2.78159131,
18.94680238
],
[
14.7483022,
8.61012787,
23.02759607
],
[
8.18191249,
5.52448256,
12.54710333
],
[
2.2740561,
14.2742026,
23.06749867
],
[
12.70549775,
11.39819603,
25.17540352
],
[
14.5608077,
14.58720252,
2.27973654
],
[
8.63230414,
11.65870128,
7.93973195
],
[
10.39859848,
8.55754374,
5.93789666
],
[
14.24840121,
16.27569162,
6.18811658
],
[
13.00140675,
16.81439715,
13.21869168
],
[
11.91390491,
6.97933997,
12.96389194
],
[
15.10890228,
12.86389589,
6.54286259
],
[
8.34987315,
2.44322076,
7.31750947
],
[
12.37030178,
5.47424227,
16.6799956
],
[
4.29560611,
11.5570935,
20.88619023
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11272056278085742234946111583513327704623782668973987455718024616075450255598427298030171814436415071138529587323564297841031951556032799428739170885082699 | 1 | CASTEP | PBEsol | null | [
[
-0.19401,
-0.07023,
1.21975
],
[
-0.67082,
-0.08738,
0.43972
],
[
-0.0812,
-0.2202,
0.45912
],
[
-0.43221,
0.75681,
-0.07917
],
[
0.30214,
-0.45031,
-0.69995
],
[
-0.41855,
-0.39533,
0.19192
],
[
-0.21347,
-0.37675,
0.54334
],
[
-0.38507,
-0.01539,
-1.08294
],
[
0.39216,
-0.15395,
-0.14546
],
[
0.33336,
-0.22219,
0.02431
],
[
0.27219,
0.29432,
-0.13644
],
[
-0.07516,
-0.00136,
0.40923
],
[
-0.01212,
-0.24649,
-0.76181
],
[
0.48773,
0.26438,
-0.00078
],
[
0.17556,
0.54854,
-0.55267
],
[
-0.31885,
0.37056,
-0.09514
],
[
-0.4203,
-0.17497,
-0.11284
],
[
0.83989,
-0.13661,
-0.12455
],
[
0.23727,
0.02769,
0.52406
],
[
-0.6893,
0.16564,
0.89351
],
[
0.47746,
0.38642,
0.31026
],
[
0.06966,
0.20355,
0.20234
],
[
-0.39938,
1.01249,
0.28158
],
[
0.07631,
-0.15759,
-0.10589
],
[
0.03013,
-0.05526,
0.79648
],
[
0.21273,
-0.12228,
0.56148
],
[
0.15661,
0.17563,
-0.3212
],
[
0.26972,
-0.26523,
0.48723
],
[
-0.3596,
0.78626,
-0.21524
],
[
0.25882,
0.56601,
-0.27874
],
[
-0.26641,
-0.16752,
-0.07332
],
[
-0.67607,
-0.11044,
-0.40336
],
[
-0.40137,
0.2005,
0.65827
],
[
-0.15492,
0.12091,
-0.20571
],
[
0.42878,
-0.31181,
0.04045
],
[
0.58928,
-0.06434,
0.41325
],
[
-0.14095,
0.23573,
0.22873
],
[
-0.2292,
-0.27757,
-0.10121
],
[
-0.06072,
-0.19178,
-0.26373
],
[
-0.46494,
-0.561,
0.20122
],
[
0.23361,
0.13018,
-0.10875
],
[
0.52317,
-0.27385,
0.15659
],
[
0.48224,
-0.10956,
-0.45754
],
[
-0.49532,
0.28766,
-0.02406
],
[
0.31484,
-0.30872,
0.45466
],
[
0.83602,
0.13573,
0.60569
],
[
0.65424,
0.83401,
-0.86475
],
[
-0.68727,
0.07731,
0.08435
],
[
-0.45777,
-0.56938,
-1.00717
],
[
0.45412,
-0.11389,
-0.27516
],
[
0.24715,
0.16837,
-0.12921
],
[
-0.72505,
-1.04457,
0.1483
],
[
0.30589,
-0.36376,
-0.07421
],
[
-0.42257,
-0.17055,
0.04179
],
[
0.08462,
0.28414,
-0.18798
],
[
-0.20361,
-0.72817,
0.17269
],
[
0.06129,
-0.26104,
-0.16341
],
[
-0.77606,
0.00197,
0.20545
],
[
0.93132,
0.06776,
-0.14945
],
[
-0.03646,
0.34899,
0.07912
],
[
0.22472,
0.23293,
0.28962
],
[
-0.48619,
-0.11182,
-0.11044
],
[
-0.78683,
0.30343,
0.36921
],
[
0.32888,
0.12886,
-0.0496
],
[
0.42184,
0.32628,
-0.8431
],
[
-0.35681,
-0.0159,
-0.00789
],
[
0.01185,
0.93738,
-0.24145
],
[
0.12811,
-0.31386,
0.68711
],
[
0.0269,
0.17587,
-0.08007
],
[
0.03596,
-0.32036,
-0.05935
],
[
-0.15526,
0.19895,
-0.21609
],
[
0.37302,
-0.31232,
0.31656
],
[
-0.1815,
0.18294,
-0.50505
],
[
0.44649,
0.16354,
-0.33193
],
[
-0.05474,
-0.92958,
-0.11052
],
[
-0.02964,
0.41848,
-0.1701
],
[
-0.03658,
-0.86167,
-0.05458
],
[
0.02649,
-0.30258,
0.66042
],
[
-0.10998,
-0.2515,
-0.19759
],
[
0.08821,
-0.33506,
0.33125
],
[
0.3139,
0.22846,
0.15672
],
[
0.05157,
0.05537,
0.09333
],
[
1.14942,
0.46305,
0.73623
],
[
0.21815,
-0.14609,
-0.42556
],
[
0.55163,
0.023,
0.26371
],
[
-0.08267,
0.12304,
0.02172
],
[
-0.47426,
-0.14481,
0.50885
],
[
-0.13275,
0.70027,
-0.16887
],
[
-0.06394,
0.36952,
-0.0931
],
[
-0.40358,
0.49841,
-0.06889
],
[
-0.31503,
0.42646,
-0.15031
],
[
-0.3313,
-0.77524,
-0.15258
],
[
0.48456,
-0.33874,
0.35096
],
[
-0.16732,
-0.44012,
0.25794
],
[
0.29548,
-0.37569,
0.0713
],
[
0.51944,
-0.59607,
-0.22936
],
[
0.40823,
-0.01262,
-0.59595
],
[
0.28695,
-0.00188,
-0.00022
],
[
-0.28538,
-0.1926,
0.33048
],
[
0.05509,
-0.21563,
-0.14431
],
[
0.83178,
-0.19797,
-0.02186
],
[
-0.41536,
0.41304,
-0.0466
],
[
0.19198,
0.19699,
-0.12191
],
[
-0.30533,
-0.10233,
0.2982
],
[
0.24148,
-0.55663,
-0.40863
],
[
0.32919,
0.23993,
-0.17795
],
[
0.26947,
0.40288,
-0.16324
],
[
-0.4824,
0.20486,
0.73448
],
[
0.26946,
-0.45837,
0.22029
],
[
0.49342,
0.02757,
-0.01018
],
[
-0.03806,
0.40865,
-0.11239
],
[
0.28952,
0.23196,
0.00044
],
[
0.39286,
-0.18039,
-0.59223
],
[
-0.63529,
-0.71102,
0.1787
],
[
0.12487,
0.31491,
0.2649
],
[
0.11927,
-0.21513,
0.1214
],
[
0.16024,
0.08367,
0.15594
],
[
0.37657,
-0.09616,
-0.44459
],
[
0.22876,
-0.58886,
0.53346
],
[
-0.72083,
-0.79688,
1.07494
],
[
-0.58107,
1.28555,
0.01597
],
[
-0.32816,
1.08271,
-0.02915
],
[
0.77833,
0.38912,
1.51795
],
[
-0.01035,
1.35401,
-0.35639
],
[
-0.88089,
0.03072,
0.45128
],
[
-0.39594,
-0.0752,
0.38696
],
[
0.85708,
-0.27929,
-0.63505
],
[
-0.3433,
0.02019,
-0.74967
],
[
-0.84797,
0.00412,
0.35329
],
[
0.34936,
-0.86401,
0.58045
],
[
-0.31117,
-0.56004,
-1.07924
],
[
-0.66094,
-0.40396,
0.79959
],
[
0.41546,
0.19398,
0.23778
],
[
0.81824,
0.47196,
-0.67082
],
[
-1.02251,
-0.34275,
-0.14919
],
[
-0.41763,
-0.1277,
0.09219
],
[
-0.01529,
0.54952,
-0.41642
],
[
0.23316,
-0.52357,
-0.20507
],
[
-0.08098,
0.36017,
0.2795
],
[
0.57456,
0.40021,
0.05702
],
[
-0.32783,
0.31161,
0.88675
],
[
-0.63738,
0.27917,
0.3155
],
[
0.42819,
0.45011,
-0.71044
],
[
0.06575,
0.28836,
0.39924
],
[
0.37718,
-0.11007,
-0.34302
],
[
0.08512,
-0.72847,
0.79604
],
[
-0.34736,
0.56362,
0.28969
],
[
-0.00599,
0.0327,
-0.19092
],
[
-0.23902,
0.12488,
-0.73313
],
[
0.37977,
0.5587,
0.55196
],
[
0.03917,
0.13571,
0.63119
],
[
0.06232,
-0.13434,
-0.64518
],
[
0.41307,
-0.38334,
-0.1191
],
[
0.05234,
-0.17528,
-0.15222
],
[
0.25984,
-0.55953,
0.34903
],
[
0.41158,
-0.09196,
-0.61639
],
[
-0.76394,
-0.38651,
0.5483
],
[
0.02404,
0.04258,
0.27459
],
[
0.6832,
-0.20247,
-0.0847
],
[
-0.62084,
-0.28723,
-0.56262
],
[
-0.17477,
-0.14382,
-0.35086
],
[
-1.28506,
-0.08458,
0.36675
],
[
-0.31803,
0.05812,
-0.76296
],
[
-0.29747,
0.57929,
0.08917
],
[
-0.21108,
0.91275,
-0.02005
],
[
-0.33831,
0.67679,
0.13027
],
[
-0.24639,
0.10587,
0.73596
],
[
0.26495,
-0.17463,
-0.4575
],
[
0.14742,
0.0805,
1.02155
],
[
0.16426,
0.26522,
-0.3014
],
[
-0.3018,
-1.13761,
0.62356
],
[
-0.0285,
-0.34078,
0.67413
],
[
0.38223,
-0.59368,
-0.08817
],
[
0.57752,
0.066,
-0.51089
],
[
0.68386,
-0.08332,
-0.45725
],
[
-0.05262,
-0.01584,
-0.40863
],
[
-0.0102,
0.03158,
-0.79579
],
[
0.61001,
0.41599,
-0.17831
],
[
0.06254,
0.53127,
0.33223
],
[
0.33203,
0.08958,
-0.80909
],
[
0.66936,
0.39559,
-0.42098
],
[
0.20894,
-0.37443,
-0.18414
],
[
-0.35764,
0.08844,
0.1387
],
[
-0.03438,
0.77228,
0.28393
],
[
-0.15036,
0.13108,
0.10311
],
[
0.27614,
0.69224,
-0.48824
],
[
0.42265,
-0.03086,
-0.14431
],
[
-0.48057,
-0.21349,
-0.3604
],
[
-0.10196,
0.188,
0.34671
],
[
0.47708,
-0.62501,
0.56712
],
[
0.04918,
0.33839,
-0.26996
],
[
-0.28574,
-0.84843,
-0.2477
],
[
0.12607,
-0.3441,
0.48344
],
[
-0.52498,
-0.32641,
0.07525
],
[
-0.99691,
0.02103,
0.31681
],
[
-0.51103,
0.34807,
0.4509
],
[
-0.5556,
-0.66259,
0.16916
],
[
-0.27884,
0.06565,
-0.19983
],
[
0.09923,
-0.06283,
-0.63188
],
[
0.03085,
0.5597,
-0.16505
],
[
0.18532,
0.21143,
0.14259
],
[
0.08427,
0.02391,
0.26679
],
[
-0.86245,
0.45729,
-0.18647
],
[
-0.0605,
0.41587,
0.72056
],
[
0.50205,
-0.49792,
-0.36426
],
[
-0.20053,
-0.29501,
0.12627
],
[
-0.08417,
0.62286,
-0.3245
],
[
-0.20181,
1.03553,
-0.124
],
[
0.15103,
0.5003,
0.09708
],
[
-0.1322,
-0.63468,
-0.01496
],
[
0.26739,
-0.85934,
0.27868
],
[
0.48622,
-0.03039,
0.0132
],
[
-0.13128,
-0.19148,
-0.29935
],
[
0.20123,
0.55589,
-0.05282
],
[
-0.49749,
-0.36013,
-0.42896
],
[
-0.82287,
0.42814,
-0.13368
],
[
0.92468,
-0.23777,
-0.5897
],
[
0.13073,
0.28652,
-0.58373
],
[
-0.3721,
-1.37709,
-0.35776
],
[
0.34893,
-0.29808,
-0.209
],
[
0.30704,
-0.044,
-0.2953
],
[
-0.39044,
0.20271,
-0.54994
],
[
-0.39134,
0.4182,
-0.21088
],
[
-0.49809,
0.70846,
-0.21842
],
[
-0.26768,
0.42139,
-0.15373
],
[
0.1443,
0.18785,
-0.37975
],
[
0.71022,
-0.16558,
0.19569
],
[
-0.27718,
0.00042,
-0.27312
],
[
-0.16265,
0.11329,
0.00781
],
[
-1.02687,
-0.09175,
-0.36741
],
[
-0.12561,
-0.58287,
-0.44209
],
[
0.14968,
0.01048,
-0.55625
],
[
0.22657,
0.1682,
-0.27279
],
[
0.55223,
-0.07339,
0.04476
],
[
0.00552,
0.34854,
0.17743
],
[
-0.54711,
-0.2581,
-0.25678
],
[
0.12291,
-0.04349,
0.44536
],
[
-0.12299,
0.10226,
-0.99255
],
[
0.13665,
0.38335,
0.45244
],
[
-0.32873,
0.32488,
-0.18642
],
[
-0.9945,
0.17015,
-1.04859
],
[
-0.20741,
-0.48334,
-0.08332
],
[
0.63904,
-0.01705,
0.24795
],
[
-0.94345,
0.23597,
0.26251
],
[
-0.33832,
-1.251,
-0.20821
],
[
-0.37393,
-0.72811,
0.45765
],
[
-0.46577,
-0.76458,
-0.21651
],
[
0.54896,
1.14713,
0.22952
],
[
-0.55951,
0.41841,
-0.51781
],
[
0.49661,
-0.77109,
-0.42449
],
[
0.29171,
-1.21205,
0.04118
],
[
0.45942,
0.37824,
0.6324
],
[
-0.82464,
0.41247,
0.50408
],
[
0.26116,
-0.14402,
-0.17585
],
[
0.08825,
0.21286,
0.77525
],
[
-0.02258,
-0.29901,
0.1639
],
[
0.30197,
-0.00233,
0.44565
],
[
0.48733,
0.12768,
-0.09987
],
[
-0.00715,
-0.30335,
0.76819
],
[
-0.56192,
-0.02642,
0.40822
],
[
0.04514,
-0.11003,
0.13792
],
[
0.50185,
0.35735,
0.07312
],
[
-0.04896,
0.37005,
-0.07972
],
[
-0.28522,
-0.36444,
0.01727
],
[
-0.5795,
-0.06773,
-0.40236
],
[
-0.04551,
-0.08584,
0.08886
],
[
0.78611,
0.00899,
0.00378
],
[
1.0366,
-0.34603,
0.12524
],
[
-0.12982,
-0.03333,
0.12298
],
[
0.58638,
0.24454,
-0.11248
],
[
0.05612,
0.28024,
0.32639
],
[
0.67878,
-0.18621,
-0.09931
],
[
0.65705,
0.4184,
-0.16107
],
[
0.23727,
-0.77306,
0.07787
]
]
| null | [
[
0.22176542812870922,
0.018665867480524314,
-0.08609182526475447
],
[
0.018665867480524314,
0.2783571324997182,
0.006526791301901772
],
[
-0.08609182526475447,
0.006526791301901772,
0.08857860444760679
]
]
| true | null | null | -407,724.818317 | null | 0.686489 | 1.749681 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:44:30 | 11787910735872722138272449908988148741662480993342678728961333883128453421643815172640193967915792137802827879096898901643139725592653620208536659918763864 | PO_1178791073587272213827244 | {"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, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "4944613370450812909744964931352316985310332009829367736244309493657683753030710347493947349111589318401014597678549537657518452844198487867819644655819847", "id": "MD_4944613370450812909744964"} | MD_4944613370450812909744964 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 12495197402449723060598250351424801523263990137840761365054609773675385712380074138942801943481485778019179588700264316120860078649868677942450853285038506 | CO_1249519740244972306059825 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge20Sb82Te144 | Ge10Sb41Te72 | A72B41C10 | [
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,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.08130081300813008,
0.3333333333333333,
0.5853658536585366
]
| 3 | 246 | [
[
18.444538,
0,
0
],
[
0,
18.444538,
0
],
[
0,
0,
24.592717
]
]
| [
[
17.17359866,
16.90489863,
23.14769813
],
[
3.38829852,
1.90974746,
23.89900564
],
[
18.01170003,
3.11054222,
20.97549722
],
[
2.7688756,
5.13162092,
21.06779369
],
[
4.13301519,
7.8976745,
5.89504641
],
[
5.61899939,
7.50683474,
24.3613979
],
[
17.67169341,
11.75490696,
13.62889028
],
[
3.17500588,
14.94990672,
21.95969775
],
[
5.60214108,
2.30064256,
2.72133169
],
[
8.41310712,
2.2807409,
24.35679907
],
[
5.28054212,
0.13248712,
11.59649896
],
[
5.69008464,
9.51308403,
15.72219776
],
[
2.58568445,
12.08799687,
21.52209495
],
[
5.29098173,
15.05799171,
8.74003029
],
[
14.78610078,
18.36699716,
2.91303192
],
[
14.78800056,
5.82229509,
2.64123321
],
[
11.97150117,
13.36869337,
5.86624834
],
[
11.50149745,
15.16740471,
21.29419424
],
[
2.59924118,
0.06470344,
5.41944786
],
[
17.76050386,
12.44869825,
21.90060146
],
[
17.83490913,
2.9659186,
2.06667357
],
[
2.47291454,
17.87240688,
2.60372932
],
[
17.91829689,
0.20796217,
5.6215754
],
[
18.03130657,
3.45051195,
8.58239097
],
[
2.3518446,
0.1068861,
8.63275686
],
[
2.64666209,
3.12555608,
5.55815078
],
[
17.92320313,
18.20730435,
11.77949337
],
[
14.4415937,
2.94920785,
18.51130698
],
[
2.29403941,
0.88295848,
14.86819107
],
[
1.86398657,
0.81818126,
20.46030439
],
[
0.64185148,
10.85979353,
2.25498
],
[
3.32010906,
5.23909724,
1.57349122
],
[
17.84999676,
6.41381142,
5.28551592
],
[
1.99852103,
12.42479413,
6.25864973
],
[
17.28869258,
7.2986328,
12.48031202
],
[
17.24940572,
5.61451737,
17.21460679
],
[
2.53092262,
10.31259942,
12.00429539
],
[
2.42757787,
15.53039322,
6.03702017
],
[
17.82670131,
15.44069743,
15.30331001
],
[
2.66429507,
12.77870793,
15.73240373
],
[
2.50310825,
16.21970249,
18.30421171
],
[
5.37438793,
17.96339378,
23.96690613
],
[
8.69822279,
18.04080551,
2.50599786
],
[
6.09846516,
3.36987243,
8.84100798
],
[
8.15150824,
18.18640669,
9.11253617
],
[
3.8741461,
5.65199667,
14.26289052
],
[
8.76561913,
18.09320644,
15.20429973
],
[
8.59469359,
3.65572588,
11.89839915
],
[
11.33750706,
2.64315763,
21.08409866
],
[
8.32438889,
5.67951592,
21.5486059
],
[
6.39907424,
5.76458213,
5.40417578
],
[
10.48880009,
7.87681373,
5.26748946
],
[
7.50130138,
6.07422903,
14.66259595
],
[
5.2264074,
6.36504406,
16.9039024
],
[
6.79603758,
7.69703482,
18.87719742
],
[
6.53318447,
12.39950667,
5.63212568
],
[
9.00582235,
15.09189277,
24.29930129
],
[
8.78129699,
14.96150833,
5.74535055
],
[
5.20578641,
11.9800041,
12.05099696
],
[
5.51338597,
15.22760768,
15.2324092
],
[
8.47983946,
10.96109093,
14.43560517
],
[
8.24255048,
15.59179509,
12.03100308
],
[
5.78592246,
12.2428941,
18.68790728
],
[
9.12796208,
11.45429788,
21.35019186
],
[
8.63427557,
14.9139952,
18.59379095
],
[
11.98719747,
0.09806961,
24.20850498
],
[
10.95760491,
3.30721633,
4.65141731
],
[
17.19600878,
2.4421675,
23.64370864
],
[
11.98299211,
0.10526298,
5.62705958
],
[
14.53370572,
0.98303854,
8.71819195
],
[
11.55950552,
0.07717195,
11.72698792
],
[
12.39159396,
2.44214905,
15.15019575
],
[
14.97969465,
0.31881384,
15.28520977
],
[
14.86380762,
3.18686572,
11.46719045
],
[
11.58479298,
18.3043964,
18.66870037
],
[
12.15050541,
5.9732083,
23.99508938
],
[
12.93240626,
8.565791,
3.98761069
],
[
14.72750248,
8.4276783,
23.59400676
],
[
12.58860007,
9.61991479,
8.26143142
],
[
15.6706086,
6.9055428,
8.39408454
],
[
9.2621092,
6.93298828,
9.24354158
],
[
11.03619709,
9.25799607,
14.13719715
],
[
12.85739233,
5.68838774,
15.21548942
],
[
16.22929365,
9.59182376,
20.61400887
],
[
11.58619477,
11.87669624,
0.20107005
],
[
12.43949443,
14.91379231,
2.64138077
],
[
15.54450329,
11.91919246,
1.64237542
],
[
18.0567047,
15.10810552,
3.02549442
],
[
15.46550533,
13.56999705,
8.63627361
],
[
17.16599951,
16.06419659,
9.20200448
],
[
11.59700327,
12.33209188,
11.44589316
],
[
11.89849769,
14.95079206,
14.89848929
],
[
14.6675024,
12.22339822,
15.0672937
],
[
14.46149535,
15.28340241,
12.13729281
],
[
15.1606909,
15.12830229,
18.36020932
],
[
8.54118599,
18.2735018,
12.06919557
],
[
1.41004804,
7.16861725,
14.42249726
],
[
5.47066842,
12.21530107,
15.24568927
],
[
14.3955008,
0.27899208,
21.64491098
],
[
11.13660915,
18.0024962,
21.54270364
],
[
14.55060092,
12.5013943,
12.14489196
],
[
11.87309956,
14.46680738,
18.43300377
],
[
8.95873344,
5.89155433,
24.59060203
],
[
14.48890394,
9.69162716,
17.89309526
],
[
1.49301157,
4.05433079,
14.75058869
],
[
2.98482425,
8.23668511,
0.00179527
],
[
0.49687741,
10.2322919,
22.00740763
],
[
2.81498695,
15.02739222,
3.31706567
],
[
1.89327649,
12.43709664,
24.31769665
],
[
8.71225908,
8.77605874,
0.74599548
],
[
10.93890215,
5.49936812,
17.7322097
],
[
2.68369872,
16.52700694,
24.22859723
],
[
2.35625284,
2.54080889,
2.314396
],
[
17.7418011,
0.02312945,
2.47474052
],
[
0.79462759,
0.4925245,
23.56129845
],
[
2.51220141,
3.11685025,
8.77008259
],
[
17.7418011,
0.4582361,
8.79568361
],
[
18.1888967,
3.57532613,
5.31657652
],
[
2.3081126,
0.08853378,
11.6426103
],
[
1.99887147,
3.69023561,
18.18459273
],
[
17.9455948,
0.75113537,
14.91720435
],
[
17.86849663,
3.27864574,
11.49330792
],
[
3.03962297,
0.63605989,
17.48979929
],
[
18.16630214,
5.79226738,
21.1157003
],
[
17.09509871,
18.26450086,
20.81771035
],
[
17.41319321,
2.84123352,
18.04448802
],
[
1.69127191,
3.93233861,
23.47920796
],
[
2.68714785,
9.19460219,
3.78108105
],
[
17.53339627,
6.03708173,
1.96006414
],
[
17.74840425,
7.80036112,
23.46029616
],
[
2.53357863,
5.87244579,
4.89508195
],
[
2.84595532,
8.61883749,
8.17602092
],
[
18.41080294,
6.17100752,
8.08869218
],
[
0.49815008,
9.36237371,
6.5025603
],
[
2.74915839,
7.0988969,
11.52490956
],
[
2.67764892,
9.87103718,
15.09860023
],
[
16.84589456,
9.13030453,
16.34739381
],
[
18.14529382,
10.1553044,
11.59480206
],
[
1.67242159,
6.70888714,
18.45250579
],
[
4.89197104,
10.40139143,
23.61660747
],
[
0.21889978,
9.53896172,
18.42729826
],
[
14.62419462,
5.84791455,
18.2350078
],
[
16.54109857,
11.95639509,
18.98188862
],
[
4.03677159,
11.86479951,
4.12734651
],
[
17.97610207,
13.23059911,
0.20065198
],
[
0.57268446,
14.99830519,
21.21820274
],
[
18.08090393,
12.32749919,
4.30284014
],
[
1.91155503,
15.60979695,
9.08044268
],
[
17.74290777,
11.97570652,
7.98240245
],
[
17.74560068,
15.73769138,
6.21411232
],
[
1.65244616,
12.989197,
12.8362916
],
[
2.50677872,
15.9795915,
15.35170847
],
[
17.95970487,
12.77479769,
16.37938893
],
[
17.47610753,
15.11989158,
12.04969355
],
[
2.66069838,
12.88920916,
18.54271188
],
[
3.88572926,
17.30300554,
20.81139002
],
[
14.79089636,
7.32095069,
20.90521123
],
[
18.14710138,
16.42810733,
18.2052998
],
[
8.39119501,
18.0263081,
23.96230729
],
[
8.66183171,
2.28688293,
2.73033263
],
[
5.64758842,
18.24719989,
2.33549656
],
[
5.53465252,
3.3059621,
0.26550297
],
[
8.77810608,
17.71929877,
5.48702865
],
[
8.99503229,
2.98270313,
9.12170926
],
[
5.36719456,
17.9142022,
8.81321821
],
[
5.82659267,
2.94979807,
5.78496941
],
[
9.25255493,
2.51666499,
14.75789273
],
[
5.81290682,
18.30070749,
14.39950307
],
[
5.68659862,
2.80076621,
12.08139356
],
[
8.62188084,
18.24400898,
18.39889367
],
[
8.26741371,
2.85248469,
21.56899326
],
[
4.3501074,
2.15941273,
21.32830434
],
[
5.05251229,
3.87005141,
18.52279178
],
[
11.88180538,
8.78943103,
24.09589493
],
[
7.32661316,
8.64890209,
3.84366952
],
[
5.91398289,
5.70275604,
2.45196766
],
[
6.67526275,
9.34599496,
6.62240061
],
[
9.34929653,
5.49997679,
6.47400816
],
[
9.76839333,
9.84855329,
7.58257406
],
[
6.44048222,
6.1049023,
9.03787268
],
[
5.49669366,
8.98383646,
9.88487045
],
[
8.56811502,
9.12637585,
10.99149353
],
[
8.28054622,
8.40971332,
16.58609072
],
[
6.47921575,
8.22984219,
13.34058986
],
[
8.19782247,
4.79716611,
18.19900406
],
[
7.26744308,
8.67166265,
21.70818804
],
[
5.32792614,
5.47928201,
22.52928967
],
[
4.59049506,
9.26439632,
18.5578118
],
[
8.5985485,
11.82139952,
24.53689153
],
[
9.10774686,
14.65940525,
2.85929683
],
[
2.563053,
12.14930651,
9.70787666
],
[
5.258298,
14.9004938,
23.57020101
],
[
8.77373472,
11.0651919,
4.08108761
],
[
8.04174479,
15.14019902,
9.1279804
],
[
5.10183299,
12.19359185,
8.2108688
],
[
5.24789529,
15.71349215,
6.00231985
],
[
8.21595345,
12.50910412,
11.85140247
],
[
8.73035317,
14.87839724,
15.44188997
],
[
4.93005901,
14.59619581,
12.13119381
],
[
8.60723588,
11.5209011,
18.2806027
],
[
8.7503655,
15.06590442,
21.44130787
],
[
6.35130288,
12.11560834,
21.66630664
],
[
5.7332633,
15.05489303,
18.46539237
],
[
15.15390331,
18.36590893,
24.4069928
],
[
14.95320829,
2.92226038,
2.84006533
],
[
11.81190058,
18.02830011,
2.72836521
],
[
11.12360576,
2.606121,
24.16780404
],
[
14.97910442,
0.27251805,
6.01933801
],
[
14.79759172,
3.85987002,
8.70938776
],
[
11.54620701,
0.52969024,
8.91586821
],
[
11.49469142,
3.46890115,
7.70448016
],
[
14.79410571,
0.50412611,
12.28430807
],
[
16.13150071,
4.93950261,
14.7741977
],
[
12.00429556,
17.81670437,
15.19901229
],
[
11.48460225,
3.03709607,
12.01720657
],
[
14.82950077,
18.24719989,
18.42230593
],
[
11.48960072,
2.67853425,
17.99950794
],
[
15.09329456,
5.43545779,
24.24441035
],
[
15.99130378,
9.14791907,
2.10821066
],
[
10.39430872,
5.71531677,
3.00722203
],
[
10.41290082,
8.89569001,
21.11380666
],
[
14.78969746,
6.56059305,
5.4608374
],
[
15.69779585,
10.01639858,
9.52562004
],
[
12.53990649,
6.3991849,
7.80349044
],
[
14.08729257,
10.66979634,
5.56535645
],
[
14.70149568,
6.48319977,
11.1601012
],
[
15.5416075,
9.42781493,
13.97970539
],
[
10.2469922,
6.24760769,
13.46839821
],
[
11.49539231,
9.28457465,
11.09630769
],
[
14.18619218,
3.21785254,
21.39079443
],
[
11.52169422,
5.62344452,
21.23431097
],
[
10.92700542,
8.42723563,
17.74649807
],
[
14.70570104,
11.67410144,
23.6897954
],
[
15.16150246,
15.04290408,
2.16423287
],
[
12.51710905,
11.79570628,
2.98762163
],
[
11.97279228,
15.01839129,
24.20880009
],
[
14.61309101,
14.03420919,
5.96887375
],
[
13.96229393,
16.38099998,
9.37228445
],
[
12.63810521,
12.57209221,
8.8186778
],
[
11.39269312,
15.6716046,
6.95182006
],
[
14.86779164,
15.37449998,
15.25360813
],
[
11.71499298,
12.06719143,
15.11620862
],
[
11.37830638,
15.2115056,
11.88998844
],
[
11.96100622,
11.55919196,
18.51010193
],
[
14.26970905,
15.80270838,
21.19670871
],
[
13.81040316,
11.34479265,
21.03638879
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7675733743308789663630595810881358824769898830457074275429213156146718672314386039151991338062355227258322923567094620787087089404513161016719497844819191 | 1 | CASTEP | PBEsol | null | [
[
0.68286,
-0.54955,
-0.32203
],
[
0.09963,
-0.24467,
0.01605
],
[
0.33568,
-0.23973,
-0.16379
],
[
-0.27592,
-0.56182,
-0.22373
],
[
0.5503,
0.17357,
0.15702
],
[
0.08706,
0.21081,
0.0618
],
[
-0.40043,
0.45164,
0.02855
],
[
-0.46517,
-0.17585,
-0.44765
],
[
0.02143,
1.27709,
0.85851
],
[
-0.35266,
0.55397,
-0.23752
],
[
0.10193,
0.21213,
0.38466
],
[
-0.8891,
-0.27824,
0.40841
],
[
0.05264,
0.37043,
0.30851
],
[
-0.40015,
-0.17521,
-0.00662
],
[
0.22686,
0.2948,
-0.091
],
[
0.41493,
-0.18519,
-0.57301
],
[
0.34245,
-0.51205,
-0.06315
],
[
0.52109,
0.05438,
-0.16211
],
[
-0.63151,
-0.22152,
0.2104
],
[
-1.15112,
1.78661,
-0.41201
],
[
-0.82066,
0.79667,
-0.01178
],
[
0.14052,
-0.07841,
0.52265
],
[
1.28336,
-0.2396,
-0.32852
],
[
-0.10924,
-0.24245,
0.10255
],
[
-0.10798,
-0.2613,
-0.00826
],
[
0.11194,
-0.63623,
0.55187
],
[
-0.5937,
0.72215,
0.9513
],
[
0.33465,
-0.3787,
-0.05559
],
[
0.27933,
0.05791,
-0.91042
],
[
-0.1487,
0.61734,
0.29654
],
[
0.27299,
-0.83669,
-0.5184
],
[
-0.6092,
0.12198,
-0.14977
],
[
0.13729,
0.46586,
-0.82339
],
[
-0.12972,
0.07575,
0.16194
],
[
-0.62987,
-0.04233,
0.19056
],
[
0.27157,
0.3231,
-0.09775
],
[
0.45087,
-0.41862,
0.34299
],
[
-0.59331,
0.00349,
0.98023
],
[
0.39818,
0.13408,
0.32403
],
[
-0.35953,
-0.04724,
-0.4632
],
[
0.51472,
-0.44648,
-0.41985
],
[
-0.45921,
-0.36657,
-0.01863
],
[
0.23759,
-1.54937,
0.37471
],
[
-0.23182,
-0.78654,
0.13336
],
[
0.75281,
-0.16314,
-0.3956
],
[
-0.329,
0.04907,
-0.4154
],
[
-0.22373,
-0.04704,
0.45711
],
[
-0.21227,
-0.12305,
0.94201
],
[
-0.86744,
0.32457,
0.69987
],
[
0.0823,
0.0059,
0.44615
],
[
-0.21348,
0.11082,
0.28928
],
[
-0.59566,
-0.17658,
-0.07448
],
[
0.29919,
-0.50698,
0.4269
],
[
-0.60878,
-0.7527,
-0.06385
],
[
0.49329,
-0.45073,
0.93809
],
[
-0.10571,
-0.09896,
-0.1561
],
[
0.01118,
-0.56677,
0.75113
],
[
0.35034,
0.08922,
-0.08013
],
[
0.61964,
-1.13036,
0.37653
],
[
0.46873,
0.58347,
-0.2349
],
[
0.55193,
0.05393,
-0.37254
],
[
-0.36146,
-1.61083,
0.43193
],
[
-0.38845,
-0.88243,
-0.21745
],
[
0.23581,
0.40599,
0.07362
],
[
0.33012,
0.22007,
-1.06101
],
[
0.43417,
-1.32683,
0.48991
],
[
-0.24461,
0.18882,
0.10785
],
[
-0.18629,
0.51906,
0.49287
],
[
-0.33155,
-0.22688,
0.13876
],
[
0.04433,
-0.63064,
0.29266
],
[
-0.08505,
0.38219,
0.59763
],
[
-0.27675,
0.96051,
-0.75314
],
[
-0.69092,
-0.12133,
0.43904
],
[
0.46377,
1.08646,
0.42143
],
[
-0.11138,
-0.67539,
-0.59435
],
[
-0.48293,
-0.67904,
0.47256
],
[
1.26302,
0.17384,
-0.16035
],
[
0.68607,
-0.0117,
0.68138
],
[
0.56763,
0.11036,
-0.30552
],
[
-0.90675,
0.78715,
0.59375
],
[
0.18804,
-0.13198,
-0.50276
],
[
-0.28104,
-0.42505,
0.1376
],
[
-0.05088,
-0.58298,
0.12464
],
[
0.29516,
0.24401,
-0.41725
],
[
0.17962,
0.18445,
-0.25498
],
[
-1.12627,
-0.21474,
0.49784
],
[
0.04467,
-0.16205,
1.60151
],
[
0.4497,
-0.24401,
0.39686
],
[
-0.13137,
0.08376,
-0.05464
],
[
0.2324,
-0.57508,
-0.17653
],
[
-0.05201,
-0.40694,
0.50233
],
[
-0.80245,
0.04421,
0.19495
],
[
-0.18516,
-0.08801,
-0.14796
],
[
0.24945,
1.15368,
-0.1465
],
[
-0.67782,
0.02249,
0.79453
],
[
0.11853,
1.77504,
-0.47854
],
[
0.50501,
0.24359,
-0.32898
],
[
0.34033,
-0.13102,
-0.14578
],
[
-0.47687,
-0.45774,
-0.45224
],
[
-0.33085,
-0.11081,
-0.43474
],
[
0.29597,
-0.92017,
-0.06833
],
[
0.36133,
0.22121,
-0.15525
],
[
-0.10689,
0.09755,
-0.20271
],
[
0.13826,
0.00654,
-0.31199
],
[
0.4129,
-0.24956,
-0.088
],
[
0.27222,
0.06222,
0.20065
],
[
1.05853,
-1.48711,
-0.1114
],
[
-0.61585,
0.06055,
-1.37378
],
[
3.20407,
-0.79368,
-0.16477
],
[
-0.13218,
-0.2881,
-0.19618
],
[
0.11556,
1.0629,
-0.32066
],
[
0.04622,
-0.01027,
0.26406
],
[
0.91552,
0.0286,
0.46078
],
[
0.02956,
-0.82209,
0.55163
],
[
0.30391,
-0.93468,
-0.04172
],
[
0.13652,
0.23649,
-0.5409
],
[
-0.2016,
-0.08264,
-0.42613
],
[
-0.55278,
-1.13493,
-0.12846
],
[
0.6741,
-0.00524,
0.10689
],
[
0.41702,
0.42217,
0.71762
],
[
-0.39081,
-0.4795,
-0.43947
],
[
-0.2959,
-0.06488,
0.19023
],
[
0.24588,
-0.02591,
1.21614
],
[
0.20892,
0.58346,
-0.10374
],
[
0.17293,
0.0847,
-0.07588
],
[
0.24904,
-0.11734,
0.28537
],
[
-0.22501,
0.57101,
0.0452
],
[
-0.3749,
-0.12185,
-0.28204
],
[
0.03787,
-0.29333,
0.46591
],
[
0.19056,
-0.27642,
-0.01821
],
[
0.02637,
0.66735,
-0.57836
],
[
0.0477,
0.04703,
0.18029
],
[
0.61468,
0.95813,
0.63095
],
[
0.48669,
0.20342,
-0.21319
],
[
-0.28255,
0.14284,
0.75572
],
[
0.05284,
-0.74192,
0.05475
],
[
0.34174,
-0.9423,
0.50159
],
[
-0.01996,
-1.07786,
-0.74024
],
[
0.25958,
0.01546,
-0.25963
],
[
-0.53146,
-0.43582,
-0.4033
],
[
0.65011,
-0.21236,
1.06775
],
[
-0.7975,
0.33162,
-0.37722
],
[
0.28556,
1.30143,
0.22495
],
[
0.16327,
-0.03642,
0.12834
],
[
-2.45909,
1.41944,
0.46453
],
[
-0.58617,
-0.37888,
0.00121
],
[
-0.08173,
0.56158,
0.71875
],
[
0.0516,
-0.12451,
0.08171
],
[
0.12431,
-0.38103,
0.1526
],
[
0.0652,
0.11912,
-0.92161
],
[
-0.0012,
0.12291,
-0.21843
],
[
0.19929,
-0.15491,
-0.29644
],
[
-0.1612,
-0.05762,
0.01911
],
[
-0.11111,
0.18826,
0.05178
],
[
-0.02091,
0.12033,
0.87028
],
[
0.58966,
-0.08407,
0.31657
],
[
-0.89146,
-1.06957,
0.26979
],
[
-0.69198,
-0.24913,
-0.27162
],
[
0.28874,
-0.07064,
-0.11008
],
[
-0.13005,
1.38968,
0.22656
],
[
-0.5603,
-1.77789,
-0.40348
],
[
0.04282,
0.22468,
-0.79499
],
[
-0.32198,
0.94002,
0.17386
],
[
-0.97385,
-0.46458,
-0.00952
],
[
-0.22433,
0.6149,
-0.13773
],
[
-0.09137,
0.26682,
0.15479
],
[
-0.10975,
0.39702,
0.26797
],
[
-0.02422,
-0.28615,
0.66484
],
[
0.01701,
0.00674,
-0.3611
],
[
0.50363,
-0.74441,
-0.36836
],
[
-0.07222,
-0.44929,
-0.0127
],
[
-0.27795,
0.20322,
-0.13396
],
[
-0.10244,
0.56279,
-0.32454
],
[
-0.31091,
0.34601,
0.02463
],
[
0.24987,
-0.06622,
0.06297
],
[
0.80323,
0.29487,
0.40513
],
[
-0.42524,
0.08886,
-0.0762
],
[
-0.52013,
-0.22271,
0.13424
],
[
-0.01661,
-0.71252,
-0.09681
],
[
-0.06497,
0.70162,
0.06215
],
[
-0.12832,
0.28952,
-0.24436
],
[
-0.27098,
0.22225,
-0.11965
],
[
0.07547,
0.21522,
-0.73255
],
[
-0.43762,
0.56595,
-0.4971
],
[
-0.22526,
0.23135,
0.12644
],
[
0.5049,
0.14578,
0.30288
],
[
0.16851,
0.36792,
-0.45125
],
[
-0.52024,
0.83175,
-0.29616
],
[
0.42796,
0.00094,
-0.13127
],
[
0.2323,
-0.23755,
-0.05266
],
[
0.01618,
0.41234,
-0.42169
],
[
1.08957,
0.1007,
0.57503
],
[
0.00811,
0.39667,
-0.18275
],
[
0.21283,
0.09898,
-0.26784
],
[
-0.16367,
-0.10428,
0.44584
],
[
0.70092,
-0.42988,
0.21197
],
[
0.18775,
-1.08829,
0.39485
],
[
-0.18985,
0.31807,
-0.33968
],
[
-0.05726,
1.9414,
0.15017
],
[
0.00068,
0.58279,
0.14601
],
[
-0.69973,
-0.15369,
0.10679
],
[
-0.44105,
0.76305,
0.08135
],
[
-0.04555,
0.70466,
-0.36078
],
[
-0.17171,
0.64296,
0.47615
],
[
0.07953,
-0.15087,
-0.07566
],
[
0.25282,
0.02771,
0.1014
],
[
0.49459,
1.38822,
-0.01455
],
[
-0.90822,
-0.07793,
-0.67326
],
[
0.0173,
0.02106,
-0.49654
],
[
0.05975,
0.04271,
-0.55652
],
[
0.80972,
0.09424,
-0.59432
],
[
0.11248,
-1.06713,
-0.12511
],
[
-0.58075,
0.24372,
-0.80723
],
[
-0.20775,
0.64738,
0.0026
],
[
0.9332,
-0.33709,
-0.09912
],
[
-0.18758,
0.02262,
-0.66
],
[
-0.0807,
-0.73802,
0.06394
],
[
-0.33458,
0.26469,
-0.014
],
[
0.02195,
-0.19029,
0.131
],
[
0.42696,
0.03212,
0.00932
],
[
-0.32316,
-0.20903,
-0.06112
],
[
-0.04,
0.06448,
-0.24199
],
[
-0.18039,
-0.5922,
-0.46587
],
[
-0.26112,
0.79422,
0.0162
],
[
-0.49182,
-0.39519,
0.33909
],
[
0.63842,
0.44919,
0.31173
],
[
-0.89794,
-0.01205,
-1.34676
],
[
0.32313,
0.31192,
0.27513
],
[
0.08634,
-0.26108,
0.33558
],
[
0.77904,
0.40311,
-0.04961
],
[
-0.20394,
0.15386,
-0.35276
],
[
0.50481,
0.11195,
0.01639
],
[
-0.31815,
0.07275,
-0.37049
],
[
0.58672,
0.61486,
-0.22461
],
[
0.07954,
0.00744,
-0.64039
],
[
-0.25008,
-0.42967,
0.11389
],
[
0.25293,
-0.05234,
-0.29217
],
[
0.4128,
-0.35211,
0.12179
],
[
-0.35538,
-0.07091,
-0.44897
],
[
-0.32035,
0.73687,
0.05967
],
[
-0.10511,
0.04316,
0.09083
],
[
0.08434,
-0.69091,
-0.08896
],
[
-0.25465,
0.48127,
0.22071
],
[
0.08598,
0.34549,
0.52449
],
[
0.75981,
-0.66092,
0.02074
],
[
-0.79783,
-0.0512,
-1.23086
]
]
| null | [
[
-0.3701052636555106,
-0.048597452267243636,
-0.0003409203921500744
],
[
-0.048597452267243636,
-0.2473576260956258,
0.04190126731817741
],
[
-0.0003409203921500744,
0.04190126731817741,
-0.24373591730253627
]
]
| true | null | null | -327,985.919285 | null | 0.760978 | 3.305018 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:34:42 | 2511300311711898715016213688314721708271868155288801678369162940537105429650348397003127850666686298814915150719046769828579768185042128220824058311400375 | PO_2511300311711898715016213 | {"config-type": "iter_5", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "5809022839686883334734708565196561205756702305996597215609923127898847482905243820523342124543372661130050605585632700450800401101896742023704585375138657", "id": "MD_5809022839686883334734708"} | MD_5809022839686883334734708 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12501161942858472293162919344521814313257356210701343525801049421252433537929877722326811881590935580295465898533693807820827421517869269113776969855626080 | CO_1250116194285847229316291 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge64 | Ge | A | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
]
| [
"Ge"
]
| [
1
]
| 1 | 64 | [
[
11.185115,
0,
0
],
[
0,
11.602623,
0
],
[
0,
0,
11.792298
]
]
| [
[
0.01936143,
3.16545081,
8.8688812
],
[
4.05179672,
1.45293847,
10.31431033
],
[
8.6361727,
3.21911294,
-0.01259417
],
[
6.73689543,
4.48244134,
4.34153498
],
[
9.71417171,
7.16401637,
10.17454801
],
[
6.97582067,
10.25206608,
4.28311593
],
[
9.88125496,
1.43152002,
10.67586219
],
[
2.6604579,
3.09184377,
-0.23579879
],
[
4.2201327,
4.25215248,
7.26886683
],
[
2.6751104,
2.99560001,
6.05475541
],
[
4.1445437,
10.44052749,
1.45399034
],
[
2.73570017,
8.69471561,
-0.00086084
],
[
9.78999561,
1.41543879,
4.59648446
],
[
8.41602726,
0.0207919,
2.89533934
],
[
6.88807344,
10.0000223,
10.25628043
],
[
7.34458273,
1.3071051,
7.2091978
],
[
9.5031757,
4.25628302,
7.33364192
],
[
1.6699153,
4.40363633,
10.18912329
],
[
9.72271714,
9.96689681,
7.52846247
],
[
-0.09627028,
8.87614583,
2.94473728
],
[
5.58859797,
3.1547648,
9.07356011
],
[
1.18535375,
7.27971772,
7.63627945
],
[
2.68153066,
5.88553494,
8.7639887
],
[
-0.04035589,
8.94008788,
8.87580327
],
[
8.32155778,
5.61293131,
3.23605421
],
[
10.1734549,
7.09820629,
4.29199553
],
[
4.54344964,
7.33163946,
4.11060641
],
[
-0.06177539,
5.86231809,
5.62027998
],
[
6.82166742,
7.3950594,
1.65980132
],
[
2.71302794,
8.87375569,
5.70985428
],
[
-0.30760185,
2.87062816,
3.06087962
],
[
7.0265228,
7.11142168,
7.43417126
],
[
2.44762753,
-0.28543613,
3.0425426
],
[
5.62483774,
-0.13008861,
-0.02294781
],
[
4.24025473,
7.37187736,
10.07053995
],
[
1.44879676,
10.00115936,
10.41778775
],
[
5.56227939,
5.75943763,
5.82370891
],
[
7.22357097,
1.69408738,
1.2603726
],
[
4.02554526,
4.27690088,
1.53579351
],
[
-0.19790942,
0.33402791,
0.15518664
],
[
8.30001525,
5.99142048,
8.91727679
],
[
6.98469047,
4.49690981,
10.43153756
],
[
1.42895437,
7.22991926,
1.54023921
],
[
8.4743129,
8.69226746,
6.07115849
],
[
5.48016946,
8.57180903,
3.07409879
],
[
5.61243345,
0.11866003,
5.69483089
],
[
4.18193554,
1.31957792,
4.50997616
],
[
-0.17436476,
5.81373791,
-0.05272336
],
[
1.48688208,
10.03071124,
4.40482424
],
[
1.31637618,
1.48927788,
1.57538026
],
[
3.97826578,
10.0310013,
7.1677007
],
[
2.96454762,
5.8229968,
2.9364355
],
[
5.59567815,
2.86711257,
2.77700363
],
[
8.27060958,
8.6362964,
-0.02279451
],
[
8.33784331,
2.93880517,
5.95805856
],
[
5.45461148,
8.75605868,
8.92905729
],
[
9.76477317,
4.25080658,
1.42869586
],
[
0.12471403,
-0.25690528,
6.0422202
],
[
8.44675278,
0.0031095,
9.13680221
],
[
9.76668583,
9.84922301,
1.47687919
],
[
1.18769144,
1.75047613,
7.66829554
],
[
5.62560951,
6.01566996,
-0.13585907
],
[
2.81761995,
-0.20233814,
9.19585803
],
[
1.38310658,
4.29385231,
4.3610984
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4165619223321790688170805280678131370362615475817620459329708950741706427203509189258664650446881870457666682610294824867690314752986512114778996678839277 | 1 | CASTEP | PBEsol | null | [
[
-2.32091,
0.88432,
1.60293
],
[
1.45021,
0.47543,
0.75182
],
[
-3.17235,
-2.63667,
-3.16511
],
[
0.10054,
-2.8458,
0.49825
],
[
1.40081,
2.25983,
1.58717
],
[
0.06221,
-1.02275,
0.87279
],
[
-3.66198,
4.28364,
-5.76042
],
[
1.9352,
-3.17327,
3.73147
],
[
0.16369,
1.41883,
1.20139
],
[
-0.35332,
-1.55767,
-1.01834
],
[
-0.88031,
-2.17995,
0.8531
],
[
1.58219,
-0.79352,
0.9888
],
[
-0.27391,
-1.17487,
0.30783
],
[
0.46435,
0.4134,
-0.60469
],
[
0.83527,
1.11988,
0.78826
],
[
-1.92603,
-0.7296,
1.80126
],
[
2.04079,
2.58539,
1.43585
],
[
-3.66738,
2.17808,
-0.83853
],
[
-0.69777,
2.81835,
-0.62481
],
[
2.19852,
-2.18601,
1.02173
],
[
-0.28197,
-1.94906,
-1.49023
],
[
-0.23187,
0.2968,
-2.57139
],
[
2.25179,
0.18107,
-0.83559
],
[
0.90157,
-2.14581,
1.7403
],
[
1.85731,
2.13006,
-2.56252
],
[
-4.61669,
3.76658,
-2.97431
],
[
-7.94944,
-8.77489,
8.73746
],
[
2.89092,
-3.85079,
5.61831
],
[
1.76152,
-1.82345,
-1.45571
],
[
1.46595,
-4.86617,
1.69533
],
[
1.85303,
0.01057,
-0.50259
],
[
-1.59485,
1.88193,
-1.40604
],
[
3.34852,
4.44994,
-3.09726
],
[
0.62262,
2.24574,
-0.38619
],
[
-2.39411,
-2.21477,
2.6295
],
[
-1.95076,
1.3617,
0.66377
],
[
-0.60417,
1.32577,
1.30798
],
[
-0.78502,
-1.49701,
0.56458
],
[
1.10048,
0.20544,
-1.92249
],
[
4.10755,
-5.95266,
4.29053
],
[
-0.29801,
-3.19533,
-0.68847
],
[
0.97887,
0.40524,
-0.07597
],
[
-0.67125,
0.17768,
-0.35484
],
[
-0.97764,
-1.143,
-2.05173
],
[
5.95564,
11.00217,
-7.14223
],
[
1.35154,
-1.98033,
2.56942
],
[
-2.3573,
2.00111,
-1.90076
],
[
1.7195,
-0.19153,
0.41572
],
[
-4.64095,
-0.2779,
0.76135
],
[
0.08697,
0.69876,
0.31861
],
[
2.06648,
2.28499,
1.9246
],
[
-1.23218,
0.20537,
0.59409
],
[
-0.3808,
-0.49453,
0.61693
],
[
0.04933,
-0.90223,
0.05422
],
[
-0.93605,
-0.25035,
-2.59461
],
[
1.2217,
0.93876,
-3.92046
],
[
1.82967,
3.26305,
3.62062
],
[
-0.57698,
1.62919,
0.4942
],
[
0.03263,
-0.01594,
-1.02636
],
[
-1.55475,
3.27719,
-1.80193
],
[
2.31306,
-3.61848,
-2.01956
],
[
-1.02297,
-0.08601,
1.61292
],
[
-0.18813,
0.92672,
-2.82188
],
[
0.19947,
0.42738,
-0.05808
]
]
| null | [
[
0.18053167236624354,
0.029563699193776338,
0.09478681567845569
],
[
0.029563699193776338,
0.1244094170354247,
-0.17265553503674239
],
[
0.09478681567845569,
-0.17265553503674239,
0.08937097639615617
]
]
| true | null | null | -162,371.567583 | null | 3.400998 | 14.715145 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:49:53 | 697154851208201797074227214711962496067541544986714328892894613269125445269506343430229966540986077879901771650310698397890249223005723297792792541103191 | PO_6971548512082017970742272 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "spc_ele_cryst", "hash": "1406383406495818635985055412089368180179295071351469529322162521485023015689134506503088551415028905432151238287189538657629899480462676899181405964420533", "id": "MD_1406383406495818635985055"} | MD_1406383406495818635985055 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12540645434483085164007423246698473396572451382958136473763255276420736298241278279908322298805234081849246745919329436291131342184036560446297486272377247 | CO_1254064543448308516400742 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb72Te108 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 180 | [
[
18.073042,
0,
0
],
[
0,
18.207394,
0
],
[
0,
0.089813,
18.119777
]
]
| [
[
-0.15799453,
-0.00262019,
-0.08414824
],
[
0.09490154,
3.1217604,
2.98510642
],
[
3.1247386,
0.08895935,
2.85011408
],
[
3.07424252,
3.00491658,
5.90768149
],
[
-0.05358657,
0.08016961,
12.17395338
],
[
-0.00379534,
2.9748453,
15.03374342
],
[
0.08481679,
6.05802265,
-0.16818777
],
[
0.08143713,
9.16241122,
2.97814843
],
[
3.10982834,
5.93861758,
3.11190862
],
[
3.15090836,
9.07947683,
0.14238521
],
[
3.06849529,
6.01863241,
8.95852647
],
[
2.9636355,
9.11355134,
6.08021801
],
[
-0.0380799,
6.11452661,
11.90003671
],
[
3.06386859,
6.09783747,
14.89155753
],
[
2.866764,
9.0800197,
12.10578677
],
[
0.11579398,
15.20387757,
3.08429408
],
[
3.07946563,
12.12701036,
3.07700993
],
[
0.13213201,
15.3799157,
9.06632102
],
[
3.03549392,
12.16483359,
9.06218971
],
[
-0.07688272,
12.15821126,
11.98721095
],
[
-0.05485168,
15.28891221,
15.09368364
],
[
2.99716099,
12.17713881,
15.09689084
],
[
8.8283557,
0.08736128,
2.85830422
],
[
6.14318963,
3.17901935,
9.07851563
],
[
9.0483227,
3.00934193,
6.1833739
],
[
5.94057276,
0.10910155,
12.0307709
],
[
6.05166775,
3.12705711,
15.29782105
],
[
8.99348909,
0.18554602,
15.11836278
],
[
9.01268266,
3.12143382,
12.1135964
],
[
5.84214697,
6.1798602,
0.02522273
],
[
6.02043753,
9.10276295,
3.13225713
],
[
8.90522035,
6.17760264,
2.99331468
],
[
9.21117888,
8.90060777,
-0.16242568
],
[
6.0696685,
5.98732452,
6.09877266
],
[
6.1743837,
9.2406198,
9.16563552
],
[
8.95577065,
9.09684525,
6.05985138
],
[
5.97274277,
6.34475394,
12.24061603
],
[
5.8642503,
9.04456346,
15.06519935
],
[
9.04188869,
6.09801963,
15.20013733
],
[
9.05538926,
9.1503971,
12.22450755
],
[
5.97689957,
15.14265381,
2.99034304
],
[
9.11081928,
12.21224032,
2.99275297
],
[
6.0309199,
12.19391316,
5.94767184
],
[
8.9241609,
12.04740063,
9.01906464
],
[
5.93851243,
15.34224593,
15.16801097
],
[
9.05708812,
12.3086772,
15.28588012
],
[
12.02771789,
0.05635023,
-0.03339475
],
[
12.03053728,
3.11556317,
3.09395192
],
[
15.15270951,
0.13323553,
2.99987404
],
[
14.98746769,
3.01646948,
0.0028448
],
[
12.05063451,
3.07184792,
8.94205559
],
[
15.20710936,
0.18390823,
9.0097692
],
[
15.11307533,
2.97858212,
6.06430885
],
[
12.12144469,
0.08234061,
11.96177079
],
[
11.97301079,
3.03889875,
14.99697839
],
[
15.12053949,
0.15825273,
15.07052657
],
[
15.04327724,
6.04777158,
3.18551116
],
[
15.45615588,
9.07205104,
0.15030355
],
[
11.88609753,
9.17355582,
8.94399441
],
[
15.04125306,
9.27297811,
6.13956028
],
[
12.25316102,
9.29872719,
15.22450843
],
[
15.0745436,
6.21105609,
15.29664326
],
[
15.11748515,
9.12886889,
11.99900693
],
[
12.0283143,
15.26721415,
3.26656092
],
[
15.02979475,
12.14151484,
3.00951376
],
[
15.00592026,
15.39091782,
0.04557124
],
[
11.97742061,
12.05131995,
6.02991751
],
[
11.91425533,
15.20382518,
9.0943342
],
[
15.07123624,
12.13495131,
8.99527338
],
[
11.97458315,
12.165107,
12.19928482
],
[
12.09943172,
15.10718975,
14.96990745
],
[
15.0905021,
15.34290451,
12.11241861
],
[
2.99163064,
-0.08025417,
-0.02857489
],
[
2.9934018,
3.15966433,
3.10554858
],
[
-0.07565375,
-0.18843494,
3.01447858
],
[
-0.17702545,
3.0783522,
0.05709542
],
[
3.14919142,
-0.04475966,
5.97534074
],
[
2.90034371,
3.09534112,
8.90279003
],
[
-0.03066995,
0.12899554,
9.13115358
],
[
0.22497323,
3.11968832,
5.95388693
],
[
3.16092083,
0.12110163,
12.20002773
],
[
3.05414529,
3.22050025,
15.2322637
],
[
-0.01601272,
0.2418322,
15.27040583
],
[
0.08035274,
2.91038726,
11.89960183
],
[
3.04894026,
6.21899458,
0.10003929
],
[
2.97097316,
9.13319669,
3.05696946
],
[
-0.00148199,
6.07823285,
2.91007243
],
[
0.16600089,
9.22737578,
0.02489657
],
[
3.26391909,
6.28379216,
6.20095008
],
[
3.04765707,
9.13496952,
9.30667986
],
[
0.10312478,
6.21927304,
9.02366707
],
[
-0.04004986,
9.21919259,
6.1430574
],
[
2.78126043,
6.06530035,
12.05930955
],
[
2.98431106,
9.14435397,
15.22597613
],
[
-0.20715321,
6.29072259,
15.17727017
],
[
-0.04756825,
9.07408123,
12.11990208
],
[
3.0849779,
12.23939271,
-0.03671067
],
[
2.89889786,
15.13188271,
3.17188508
],
[
0.12320393,
12.18031249,
3.09353517
],
[
0.23167833,
15.31679851,
-0.01627156
],
[
2.94668299,
12.21221758,
5.97091952
],
[
3.0086193,
15.21005338,
9.29662339
],
[
-0.05405647,
12.12377628,
8.99614312
],
[
-0.05436371,
14.97900447,
6.02426414
],
[
3.05116324,
11.90309201,
12.09062052
],
[
3.14756485,
15.11861323,
14.95671625
],
[
0.11738441,
12.20489813,
15.2901745
],
[
-0.02015144,
15.05908519,
12.07886079
],
[
9.05685317,
-0.08976592,
-0.08885939
],
[
8.97106044,
2.92574236,
2.87546365
],
[
5.94124146,
-0.02194092,
2.90173733
],
[
6.19827627,
3.09656493,
0.03613084
],
[
9.04429241,
0.02393082,
5.97412672
],
[
8.81301169,
3.04967256,
9.0745474
],
[
6.102453,
-0.21091998,
9.24101379
],
[
6.17035342,
3.02371552,
5.93886563
],
[
8.95387298,
0.13444936,
12.09384584
],
[
9.0136586,
3.08937086,
15.03028254
],
[
6.18208282,
0.1106915,
15.08083672
],
[
6.06965043,
3.0039597,
12.00339191
],
[
8.82933165,
6.29182231,
-0.17583432
],
[
8.92537179,
9.31965609,
2.9756479
],
[
6.0772411,
6.01978493,
2.9720783
],
[
5.92248164,
9.2639096,
0.1738049
],
[
8.90044907,
6.08784188,
6.05722401
],
[
9.07051639,
9.16403757,
8.90443893
],
[
5.93916306,
6.16552732,
9.04988638
],
[
6.06715635,
9.16872339,
6.00748523
],
[
9.25412043,
6.14460269,
12.05747945
],
[
9.10004774,
9.17531693,
15.18399261
],
[
6.0783797,
6.2879257,
15.29256631
],
[
6.05333047,
9.08729092,
12.1474985
],
[
9.03306905,
12.13310704,
0.07532391
],
[
9.15180893,
15.16497011,
2.95607854
],
[
5.95696501,
12.13736645,
2.90724574
],
[
5.87706409,
15.09564759,
0.00130462
],
[
9.22748076,
12.48843,
5.92810248
],
[
9.20512441,
15.06679115,
9.01614736
],
[
6.14740065,
12.26663174,
8.9264001
],
[
5.89074538,
15.16495555,
6.0571153
],
[
9.02728568,
12.19522213,
11.98625061
],
[
9.1488811,
15.12732127,
15.10096779
],
[
5.95183226,
12.30372832,
14.95599146
],
[
6.14893686,
15.28552675,
12.00830237
],
[
15.03167435,
-0.23520279,
0.08822519
],
[
14.95739414,
2.90185717,
3.09645245
],
[
12.05285749,
0.07043027,
3.13785614
],
[
11.99292728,
2.96683829,
0.16490809
],
[
14.99290767,
-0.07446558,
6.0468595
],
[
15.15652292,
3.13921546,
9.25065351
],
[
12.01951273,
-0.13607426,
9.00860953
],
[
12.26467354,
2.82148132,
6.07016153
],
[
14.95871348,
0.11751822,
11.88481609
],
[
15.16516183,
3.12865395,
15.13142714
],
[
12.25384779,
0.10528614,
14.8792542
],
[
12.02618168,
3.03264159,
12.2909709
],
[
15.07611596,
6.11766508,
0.01079939
],
[
14.96650296,
9.12222254,
3.22693297
],
[
12.14499386,
6.21802008,
2.89720738
],
[
12.04662229,
9.18034006,
0.08980161
],
[
15.14884188,
6.06469867,
6.17811917
],
[
15.11105115,
9.0794824,
8.95218455
],
[
12.07595484,
6.13983033,
9.01187109
],
[
12.02386833,
8.96381954,
5.95649617
],
[
14.98739539,
6.06923167,
12.29410562
],
[
15.08643566,
9.26743587,
15.01290568
],
[
12.1091008,
6.07652241,
14.98088803
],
[
12.00966292,
9.06548848,
12.15686643
],
[
15.08130292,
12.20723494,
0.01400659
],
[
14.92471808,
15.19505809,
3.00204841
],
[
12.17859164,
12.07393942,
2.87937752
],
[
11.95947408,
15.05171787,
-0.01610848
],
[
15.12840127,
12.23643825,
6.10413612
],
[
14.9785396,
15.07289581,
9.1347413
],
[
11.92847882,
12.20313683,
9.10156399
],
[
11.87420547,
15.1679782,
5.87716779
],
[
15.18267461,
12.13138246,
12.04410705
],
[
15.19160269,
15.32477052,
15.03651575
],
[
12.17468787,
12.18667906,
15.10047856
],
[
12.12158927,
15.22815602,
12.01580396
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8505732936773040183861153424443100786490183055250522531672723588868660938114830098598286380980465479925170858917502491185713180360954733177605216247241923 | 1 | CASTEP | PBEsol | null | [
[
2.39481,
-0.34904,
1.48301
],
[
-0.05166,
-0.36138,
1.21816
],
[
-0.42025,
-0.39255,
-0.22721
],
[
-0.06067,
-1.26763,
1.69361
],
[
0.87718,
0.15831,
-0.87307
],
[
0.68503,
1.38106,
-0.69711
],
[
-0.5406,
0.18853,
0.80257
],
[
-0.81588,
0.38928,
1.0855
],
[
-0.57105,
0.64953,
0.14524
],
[
-0.2795,
1.39415,
-0.57381
],
[
-1.20342,
-0.82989,
0.96339
],
[
-0.68852,
1.0819,
0.32551
],
[
-1.41883,
-0.35846,
-0.85689
],
[
-0.77922,
-0.73981,
0.73081
],
[
0.13345,
0.02528,
0.53175
],
[
-0.66375,
-0.70748,
0.52902
],
[
-0.54745,
0.82357,
-0.76252
],
[
0.23765,
-0.32078,
-0.72303
],
[
-0.38901,
1.26317,
0.18121
],
[
0.93783,
-0.36039,
0.16823
],
[
1.11272,
-1.00068,
0.43175
],
[
-0.13729,
0.9138,
0.43792
],
[
0.53065,
-0.39224,
1.0044
],
[
-2.12255,
-1.398,
-0.12033
],
[
0.26805,
-1.27362,
-0.6864
],
[
0.18817,
-1.47393,
-0.71894
],
[
-0.85844,
-0.27459,
0.75209
],
[
0.09789,
-0.92131,
-0.14598
],
[
-0.39456,
-0.36085,
-0.49626
],
[
0.94545,
-0.80497,
0.59605
],
[
0.05726,
0.19201,
-0.46099
],
[
1.22113,
-0.35423,
0.5676
],
[
0.30649,
2.34875,
1.24148
],
[
0.51954,
-0.25872,
-0.18784
],
[
-1.17626,
0.09117,
-0.20983
],
[
0.67194,
0.14383,
-0.50228
],
[
0.69921,
-1.66166,
-0.8508
],
[
-0.14077,
1.97354,
0.68027
],
[
1.04732,
0.23695,
-1.57686
],
[
0.30912,
-0.08812,
-0.6862
],
[
0.24908,
0.83198,
0.35522
],
[
0.03373,
0.82968,
-0.31854
],
[
-0.57916,
1.64748,
-0.15953
],
[
0.76204,
1.64333,
-0.05238
],
[
0.28371,
-0.70732,
-0.30944
],
[
-0.63653,
0.01327,
0.23247
],
[
-1.43847,
-0.72926,
0.39691
],
[
-1.11803,
0.83235,
-0.25669
],
[
-0.5721,
-0.98638,
1.29375
],
[
-0.15413,
0.23261,
-0.13874
],
[
0.43588,
0.68385,
0.22303
],
[
-0.19511,
0.24664,
-0.88942
],
[
0.62237,
-0.11518,
1.12152
],
[
-1.46758,
0.09421,
-0.76113
],
[
0.52726,
0.51962,
1.14107
],
[
0.15502,
-0.3202,
-0.20572
],
[
-0.30017,
0.0969,
1.39607
],
[
-1.03867,
0.95784,
-0.30166
],
[
1.56914,
-0.95093,
-0.07257
],
[
0.31712,
-0.22827,
-0.05501
],
[
-0.18707,
-0.8017,
0.60959
],
[
-0.6994,
0.27226,
-1.5024
],
[
-0.36064,
-0.82561,
-0.00765
],
[
-0.08914,
-0.30462,
-1.69446
],
[
0.53435,
0.25805,
-0.70621
],
[
-0.27271,
-3.65933,
0.01666
],
[
1.39329,
0.18284,
-0.91511
],
[
0.053,
0.05238,
-0.48472
],
[
0.05943,
-0.09044,
0.41141
],
[
-0.10092,
-0.4975,
0.02263
],
[
-0.47549,
0.46365,
0.95031
],
[
-0.17593,
-0.53308,
-1.18036
],
[
-0.53471,
0.13564,
0.04873
],
[
0.32743,
-0.6435,
-1.72087
],
[
0.72882,
1.2281,
0.13252
],
[
0.76905,
0.07601,
-0.68325
],
[
0.0821,
0.80281,
-0.13001
],
[
0.34046,
0.19999,
0.26407
],
[
0.58732,
-0.08297,
0.29555
],
[
-0.43533,
0.12535,
-0.12494
],
[
-0.85343,
-0.04144,
0.10586
],
[
0.07532,
0.02498,
-0.06549
],
[
0.66988,
-1.05354,
-1.09727
],
[
-0.01095,
0.35333,
0.62297
],
[
-0.52154,
-1.05325,
-0.26196
],
[
0.44456,
-0.40902,
0.5099
],
[
0.31217,
0.01979,
0.46119
],
[
-0.01868,
-0.03637,
-0.4042
],
[
-1.56204,
-0.81793,
-1.06535
],
[
0.33221,
-0.2128,
-1.01177
],
[
-0.38401,
-0.04604,
0.29387
],
[
0.42937,
-0.27731,
-0.52792
],
[
1.38389,
-0.58439,
-0.25581
],
[
-0.05727,
-0.0165,
-0.16012
],
[
1.2624,
-0.11495,
-1.06846
],
[
0.09798,
0.18345,
0.17706
],
[
0.11005,
-0.35489,
0.23137
],
[
0.90464,
0.10094,
-0.02845
],
[
-0.47023,
-0.35023,
0.0186
],
[
-0.40336,
-0.06917,
-0.20686
],
[
0.45024,
-0.14577,
0.52979
],
[
0.01858,
-0.34543,
0.07342
],
[
0.41666,
0.08605,
0.04363
],
[
-0.07602,
-0.19341,
0.01996
],
[
0.0016,
1.02153,
-0.33086
],
[
-0.7012,
0.04548,
-0.22613
],
[
-0.477,
0.60367,
-0.25248
],
[
0.65146,
0.51571,
-0.09817
],
[
0.35008,
-0.0165,
-0.02025
],
[
0.39493,
0.97067,
0.25764
],
[
0.1941,
-0.2469,
0.25558
],
[
-0.05272,
0.2938,
-0.38062
],
[
-0.12679,
0.52388,
-0.32774
],
[
2.03074,
-0.05287,
-0.00126
],
[
-0.03451,
0.64401,
-0.40828
],
[
-0.15497,
-0.03452,
0.03674
],
[
0.33033,
-0.15622,
-0.201
],
[
0.05418,
0.21937,
0.56967
],
[
-0.34242,
0.38196,
0.81072
],
[
-0.32424,
1.17855,
0.22389
],
[
0.23685,
-2.30316,
1.32534
],
[
0.28241,
-1.08173,
-0.06182
],
[
-0.3708,
-0.14651,
0.41254
],
[
0.80146,
0.13716,
-0.42769
],
[
1.16653,
0.41219,
-0.34132
],
[
-0.43537,
-1.1772,
0.72478
],
[
1.18452,
0.40789,
0.53955
],
[
-0.54591,
-0.5563,
0.61222
],
[
-0.59468,
0.35419,
0.13412
],
[
-0.25669,
0.03306,
-0.8533
],
[
-0.44789,
-1.05704,
-0.80873
],
[
-0.22509,
1.11074,
-0.20146
],
[
-0.08894,
-0.06078,
-0.47255
],
[
-0.84604,
0.22815,
-0.20545
],
[
0.67264,
-0.2773,
-0.13808
],
[
-0.1339,
-0.01284,
0.20046
],
[
-1.31504,
-0.29389,
0.38678
],
[
-1.08253,
0.04153,
0.05542
],
[
-0.97584,
0.02006,
0.41284
],
[
0.09133,
-0.52206,
-0.42873
],
[
-0.03962,
0.04766,
0.37822
],
[
0.14362,
0.5794,
-0.13933
],
[
1.0584,
-0.24433,
-0.03767
],
[
0.00056,
0.45866,
0.19559
],
[
-0.45989,
3.00961,
-0.61345
],
[
0.76538,
1.23397,
-0.25606
],
[
-0.41937,
-0.24823,
-0.37023
],
[
-0.19048,
0.398,
-0.24379
],
[
0.08749,
0.17436,
-0.25269
],
[
-0.333,
-0.40021,
-0.63863
],
[
-0.16619,
0.70811,
-0.04754
],
[
-0.71841,
0.16826,
0.21541
],
[
0.93586,
0.09725,
0.93922
],
[
-0.57939,
0.24266,
-0.25821
],
[
-0.75071,
-0.62865,
1.00306
],
[
0.55137,
0.38119,
-1.56953
],
[
-0.09662,
-0.30727,
0.86044
],
[
0.42116,
-0.16877,
-0.93127
],
[
-0.41603,
-0.51264,
-0.12512
],
[
0.31736,
0.12458,
-0.37835
],
[
-0.0738,
0.09712,
-0.71168
],
[
-0.35353,
-0.06841,
0.87648
],
[
-0.11505,
-0.12884,
0.11314
],
[
-0.15239,
0.14908,
0.16786
],
[
0.24893,
0.36085,
-0.23394
],
[
0.35173,
-0.15132,
0.48871
],
[
-0.38275,
0.14344,
0.22264
],
[
0.12921,
0.35965,
-0.26146
],
[
-0.06096,
-0.50032,
0.47503
],
[
0.70418,
-0.12618,
0.12624
],
[
-0.54803,
0.05222,
0.44149
],
[
0.41095,
0.3768,
-0.26368
],
[
-0.13245,
0.10681,
-0.39708
],
[
0.68121,
0.54619,
-0.02332
],
[
0.43027,
-0.43309,
-0.16509
],
[
0.03024,
-0.18171,
1.81957
],
[
-0.92904,
0.3195,
0.32405
],
[
-0.48468,
-0.20888,
0.66437
],
[
0.04504,
0.14366,
0.25535
],
[
-0.35211,
-0.01911,
0.19102
]
]
| null | [
[
0.503211276536039,
-0.006897078906456741,
-0.002525808642737703
],
[
-0.006897078906456741,
0.28662980539059474,
-0.02075464905700747
],
[
-0.002525808642737703,
-0.02075464905700747,
0.39230077521224854
]
]
| true | null | null | -232,966.005252 | null | 1.029759 | 3.669516 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:14:31 | 3455997644301206840615941789237310821020513807459209398942487878704824317820540409943711730818964819777975005348207415498303454976222931986759702124357735 | PO_3455997644301206840615941 | {"config-type": "cryst", "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": "spc_rs", "hash": "54678195205937786065740927994264775129473293687619054681040553800957511764679013983335221251307539950855477746420713185268883002559195409602649142313830", "id": "MD_5467819520593778606574092"} | MD_5467819520593778606574092 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 12546261262674193030223462054905796576616009107987960275754179762284790802014926301757686623985625631578226215748330512126386044373050683346535899378644499 | CO_1254626126267419303022346 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge27Te27 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
52,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
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
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 54 | [
[
12.279292,
0,
0
],
[
-7.132542,
9.995391,
0
],
[
0.648251,
0.042944,
10.897569
]
]
| [
[
3.5472206,
9.03473917,
4.61259224
],
[
-4.34102573,
8.95996304,
4.67077436
],
[
0.1634045,
6.70699122,
8.5082552
],
[
-2.03330361,
5.46542247,
4.74130342
],
[
3.63109673,
4.24843168,
1.34956584
],
[
5.72498244,
1.1392347,
1.24032861
],
[
-2.5655903,
7.99306167,
0.87441004
],
[
7.93859611,
4.2418177,
0.97239008
],
[
4.10051831,
2.09517868,
4.78243085
],
[
4.52425295,
-0.29453925,
8.1787781
],
[
-0.38839054,
8.69918982,
4.58112006
],
[
-4.20284647,
6.57110866,
8.33698901
],
[
5.47508374,
7.92544473,
1.0879479
],
[
6.29298705,
3.25244749,
8.08043844
],
[
0.58411361,
0.18148918,
8.57901312
],
[
8.48402659,
-0.03815547,
8.15392075
],
[
2.23419982,
3.19076285,
8.13546026
],
[
3.83368954,
6.55687047,
8.44231401
],
[
-0.60636228,
4.56521744,
1.07863048
],
[
0.17249283,
2.39305871,
4.53573168
],
[
1.6888842,
0.89203513,
0.97563756
],
[
1.89804785,
5.64126598,
4.62832833
],
[
-1.74535783,
3.34534681,
8.41326109
],
[
8.38728479,
2.18652372,
4.56357497
],
[
10.26938905,
1.29124856,
0.95471422
],
[
1.38139131,
7.46534079,
1.02552663
],
[
5.90147335,
5.60650783,
4.62473213
],
[
0.05761045,
-0.07696009,
2.4767014
],
[
2.43028834,
1.16055779,
6.15164501
],
[
0.48715575,
2.30999639,
9.69725626
],
[
-2.28296214,
3.23397959,
2.47578601
],
[
-0.11950866,
4.45598592,
5.91770689
],
[
-2.34683738,
5.39513601,
9.74601199
],
[
-4.52114914,
6.58569025,
2.26936426
],
[
-2.43793012,
7.65909581,
6.14773278
],
[
-4.28926524,
9.06912937,
9.61601489
],
[
4.40732422,
0.20201166,
2.78624685
],
[
6.39085377,
1.13424923,
6.39750506
],
[
4.71494436,
2.15554347,
10.19842456
],
[
2.08207534,
3.56452927,
2.76547609
],
[
4.11763849,
4.48872523,
6.31704831
],
[
1.99485316,
5.54249237,
9.99821443
],
[
-0.34505698,
6.62636416,
2.41461795
],
[
1.67551559,
7.75002031,
6.32184324
],
[
-0.40355894,
8.84276898,
9.73909203
],
[
8.23323859,
0.05710596,
2.63341934
],
[
10.62868093,
1.00989004,
6.00269703
],
[
8.72027205,
2.38775053,
10.03714054
],
[
6.15238702,
3.35979366,
2.37993099
],
[
8.02954678,
4.17900046,
5.97777429
],
[
6.21289457,
5.57385391,
9.68521445
],
[
3.58890725,
6.88538585,
2.41744042
],
[
5.69636469,
7.80834409,
6.05061365
],
[
3.83107255,
8.90975107,
9.92754369
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10750704125252192574526410903819439754912795613570332252807495928111454822136372517336269295889431376775236324506712240663362043059529940745711508617937890 | 1 | CASTEP | PBEsol | null | [
[
-0.26359,
-2.28322,
-1.05913
],
[
-1.03599,
-1.2977,
-0.09101
],
[
-0.99042,
-1.13771,
-1.00964
],
[
-2.12019,
0.32338,
-1.57507
],
[
4.86734,
2.52313,
-4.70631
],
[
4.18763,
1.46708,
-4.64898
],
[
-0.96985,
-0.62061,
1.14805
],
[
0.79772,
1.13821,
-0.57755
],
[
2.76303,
2.17945,
-1.6114
],
[
3.36085,
1.97977,
-2.43315
],
[
-0.13145,
0.47264,
0.57185
],
[
-0.15523,
0.66606,
-1.46099
],
[
1.00739,
-1.84691,
-2.5094
],
[
-0.209,
0.48301,
1.01173
],
[
-0.43348,
-2.58589,
-2.23037
],
[
0.88994,
0.83651,
-0.01906
],
[
1.45721,
0.94847,
-0.28941
],
[
1.04592,
0.73289,
-0.57625
],
[
0.62076,
-1.22945,
-1.54945
],
[
-0.13032,
-1.63379,
-0.92679
],
[
2.19043,
1.78124,
-1.29937
],
[
0.48689,
0.06033,
-0.14948
],
[
-0.01083,
-1.00799,
-1.33299
],
[
-0.1911,
-1.97984,
-0.46561
],
[
-0.60395,
-2.08832,
-1.07287
],
[
2.35722,
2.53429,
-1.79321
],
[
0.24945,
-0.25414,
-0.48158
],
[
-1.19775,
1.53517,
2.79963
],
[
-2.66548,
-1.31641,
2.16297
],
[
-0.93829,
1.559,
2.8261
],
[
0.01724,
1.42166,
2.22283
],
[
1.34831,
0.27176,
2.51991
],
[
1.92924,
2.3811,
0.78016
],
[
-0.0748,
0.87331,
0.73785
],
[
0.17247,
0.31932,
0.38383
],
[
-3.14986,
-1.90914,
3.57807
],
[
-3.55492,
-3.12254,
3.09622
],
[
0.45514,
-1.11902,
-1.39947
],
[
-0.7319,
0.04231,
-1.21219
],
[
-4.7455,
-3.09467,
3.35223
],
[
-0.23416,
-0.13852,
-0.23079
],
[
0.4234,
-1.10719,
0.14535
],
[
-2.70513,
0.29769,
3.22557
],
[
0.11134,
0.42809,
0.12627
],
[
0.42703,
1.09615,
0.11366
],
[
0.72296,
-0.44389,
-0.96347
],
[
-0.38246,
2.42191,
1.95648
],
[
-0.89165,
-2.46024,
-0.98291
],
[
-1.7853,
0.21333,
2.27736
],
[
0.37608,
2.74059,
1.28982
],
[
-1.34278,
-0.38986,
1.07275
],
[
-0.6463,
-1.34036,
0.95311
],
[
0.24972,
0.62347,
0.40804
],
[
-0.223,
0.0561,
-0.10197
]
]
| null | [
[
0.41575293654007583,
0.26706606527232774,
-0.38551909249737215
],
[
0.26706606527232774,
0.626967791849754,
0.03332738824327299
],
[
-0.38551909249737215,
0.03332738824327299,
0.45015437148302273
]
]
| true | null | null | -83,855.146911 | null | 2.468946 | 7.225409 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:17:25 | 10460740572486919598556024185930773211889645507329819890201143835883279232373535933583216604261666935583760000493312083896404581420210425030783379614882160 | PO_1046074057248691959855602 | {"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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "13235791543569574279385427345369658452407681141389265953886517022488712993886195517946376035610230732619538486345132643668941183458936963654831828295697861", "id": "MD_1323579154356957427938542"} | MD_1323579154356957427938542 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 12556276321913634407518379468782804669975675903504484510778342022896194870059361010534335804930983064178247147319653933602233761198509276740187964996650316 | CO_1255627632191363440751837 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge95Te95 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 190 | [
[
18.436645,
0,
0
],
[
0,
18.436645,
0
],
[
0,
0,
18.436645
]
]
| [
[
3.0437426,
15.75300695,
14.41950286
],
[
8.5374572,
18.02919515,
16.90990643
],
[
17.69549187,
18.52960256,
1.92408515
],
[
1.87128259,
5.39808373,
1.21783259
],
[
17.50360327,
15.78659852,
1.60339814
],
[
0.74091345,
14.6506062,
13.74770839
],
[
11.6701013,
0.57664295,
8.07560081
],
[
2.33081597,
4.3383085,
13.14499603
],
[
10.27230862,
8.98229657,
9.32916361
],
[
12.06890437,
11.71519733,
0.41867777
],
[
3.28620291,
7.47910159,
0.14835968
],
[
7.32799485,
3.93467503,
11.48210283
],
[
7.50459947,
9.8986347,
7.25459857
],
[
11.4746913,
8.47665314,
14.72499807
],
[
2.03483407,
14.78390315,
6.65044815
],
[
10.98989972,
1.65865277,
15.12140437
],
[
12.84060702,
1.70417284,
1.16158238
],
[
5.93798244,
16.89080606,
2.68454144
],
[
7.00356521,
13.8595082,
16.85009795
],
[
6.63212212,
17.90760547,
13.28070817
],
[
10.16959807,
10.82870813,
2.11269202
],
[
3.11367279,
4.27584515,
8.32757443
],
[
1.43885109,
11.10280573,
3.12110276
],
[
9.06605425,
0.46401348,
1.07802751
],
[
14.41030297,
4.64214441,
8.63489487
],
[
0.44990945,
2.0060176,
5.33486447
],
[
4.66526396,
13.43150149,
9.49918635
],
[
7.54300301,
0.08580415,
10.45529232
],
[
6.75797066,
5.55429742,
1.15914874
],
[
17.75670153,
16.84360825,
7.27585602
],
[
16.21670701,
7.26706174,
0.32024452
],
[
0.71943476,
0.75145921,
10.53289216
],
[
14.89170221,
2.04757379,
14.56979839
],
[
16.894899,
3.51848621,
8.62217358
],
[
3.67335402,
17.83590536,
16.16410726
],
[
0.64222209,
16.94300021,
13.10380856
],
[
0.65715577,
11.21139757,
17.49219099
],
[
2.81538631,
9.53683398,
11.93909195
],
[
4.09228991,
5.99655566,
12.66230622
],
[
1.38280368,
0.13410816,
3.58343851
],
[
8.82792654,
4.60296654,
14.24970136
],
[
15.10070002,
14.23980088,
11.10199452
],
[
11.47170456,
16.29299785,
4.07097715
],
[
1.90795308,
2.82432808,
2.01645274
],
[
8.71739886,
3.21265914,
6.3927776
],
[
11.71999086,
12.47189255,
9.45882853
],
[
4.28117334,
3.72077307,
3.0342846
],
[
9.2422717,
14.93390369,
13.26240058
],
[
12.99049694,
5.41727627,
15.08220806
],
[
12.92410658,
7.48210677,
12.46840803
],
[
17.68629199,
11.46899438,
11.53910894
],
[
8.71610829,
6.06853232,
11.91409186
],
[
14.06380467,
13.07329591,
0.87998107
],
[
2.41226907,
12.82430902,
10.46570903
],
[
9.93606109,
13.7284974,
4.66963345
],
[
4.49011583,
0.0091077,
8.86087283
],
[
17.43000418,
2.74287499,
16.94950834
],
[
16.96409173,
0.3019185,
15.24410024
],
[
15.58139866,
1.42900592,
18.00100552
],
[
15.87219986,
12.63800672,
13.1789932
],
[
17.26230446,
7.18415215,
14.3818921
],
[
4.05744465,
14.76659114,
3.55834623
],
[
6.4521989,
2.06519923,
5.59965157
],
[
15.95940519,
4.5229515,
11.75039289
],
[
13.92820314,
2.54108591,
5.4997987
],
[
7.23461324,
9.28137583,
0.11928509
],
[
11.67220308,
16.30959083,
9.05867959
],
[
15.88180536,
9.96439821,
17.21099528
],
[
3.53784468,
9.57180829,
7.93856122
],
[
2.63054051,
2.20804635,
15.96960066
],
[
2.53218101,
7.77207832,
16.07070722
],
[
10.33309424,
5.53508644,
7.60959617
],
[
11.10769144,
1.7792653,
10.45459173
],
[
16.91750233,
14.23570794,
15.22319309
],
[
3.02737086,
10.39799123,
17.16070011
],
[
4.69701186,
2.63585026,
14.4320029
],
[
16.2882965,
13.73229535,
5.11292414
],
[
16.42229404,
2.77438321,
1.54847538
],
[
7.06077412,
10.35160463,
16.47290263
],
[
7.22987503,
3.80154402,
17.50369545
],
[
14.80940103,
16.18770617,
1.86350233
],
[
7.20946566,
9.60278186,
11.54089729
],
[
1.44434521,
15.57999748,
0.93919957
],
[
6.81772383,
13.67610046,
7.72943436
],
[
6.75885562,
8.51551759,
2.77408823
],
[
9.26399007,
12.39560172,
16.43000056
],
[
4.54656884,
1.29183728,
18.53260774
],
[
5.06775436,
11.73529328,
15.11699801
],
[
9.1767663,
16.13099505,
6.93193884
],
[
6.53547723,
13.95539719,
3.31455847
],
[
1.50223627,
9.61365948,
1.12504095
],
[
13.90329523,
9.52049911,
8.97141895
],
[
7.55603771,
6.74587622,
5.00641564
],
[
11.60140636,
4.58587577,
12.85340205
],
[
1.03466452,
7.26195479,
12.66719193
],
[
6.71292994,
17.7192014,
7.42338605
],
[
9.86849079,
2.35465455,
17.80200037
],
[
14.56869219,
7.92622711,
15.67690048
],
[
15.67990566,
4.46625881,
5.93888583
],
[
5.99959771,
11.87539334,
0.11366192
],
[
5.06655598,
8.39247142,
13.31590372
],
[
5.63149165,
8.9919205,
5.4358051
],
[
9.58126629,
8.54770797,
5.88584361
],
[
10.36900882,
6.13451707,
15.9186049
],
[
13.09879379,
3.08091087,
16.29290567
],
[
6.36715066,
1.28999361,
16.14220453
],
[
17.35120596,
11.4095915,
1.16624685
],
[
5.17791331,
2.1578618,
11.66189699
],
[
17.01180576,
1.87924722,
11.20759962
],
[
4.90156644,
10.38569399,
10.34539148
],
[
14.30589625,
16.18800116,
8.58948541
],
[
6.69159874,
13.60189296,
13.98539361
],
[
13.58240543,
9.76535619,
1.45931576
],
[
15.56279609,
14.71810276,
17.48669687
],
[
12.53570178,
14.42829714,
11.59969175
],
[
1.12054241,
2.19820118,
7.73773085
],
[
3.43264519,
12.34180359,
7.2991415
],
[
6.09683257,
16.0797043,
15.5455947
],
[
6.17620233,
5.0694874,
14.21800876
],
[
2.35767816,
17.14349872,
7.70306996
],
[
4.76144794,
6.01355425,
10.24719791
],
[
18.58970603,
3.8957184,
3.55392144
],
[
3.64450067,
2.33376583,
5.38746422
],
[
6.01969365,
16.28060842,
11.29489714
],
[
9.46583446,
13.94210437,
-0.01290565
],
[
12.1703981,
9.92717463,
10.9436053
],
[
16.90350891,
9.03179896,
12.49539928
],
[
6.1663756,
5.20390898,
6.47174175
],
[
17.38249295,
4.98049372,
18.41699154
],
[
8.94536797,
3.29016679,
9.18334818
],
[
15.25840708,
7.41352245,
10.83790802
],
[
9.27503362,
17.7180952,
14.30820083
],
[
3.69877816,
8.37486443,
2.60109719
],
[
9.49570182,
8.17519556,
2.36013024
],
[
6.44246436,
0.90422525,
1.93195759
],
[
13.74300704,
11.72729177,
16.31759233
],
[
11.80039307,
10.65000173,
7.51376249
],
[
9.27245249,
2.26628771,
12.56280365
],
[
2.49694858,
13.11190225,
1.65868964
],
[
1.13881313,
10.55859284,
9.75527135
],
[
14.44099999,
18.28959432,
6.830187
],
[
15.99139277,
16.79370025,
13.19400063
],
[
18.25570777,
8.06796804,
16.99300039
],
[
14.82710021,
17.72819848,
16.55079746
],
[
8.54005677,
16.03189808,
9.6005879
],
[
2.22091513,
6.6225535,
7.68205218
],
[
2.57172761,
12.76499834,
13.22220869
],
[
0.97605442,
1.31515963,
13.24549418
],
[
18.11920285,
14.07329954,
7.36968011
],
[
11.15490769,
0.38217321,
2.91450171
],
[
7.59233947,
7.63168327,
9.5575752
],
[
14.13959771,
3.70244705,
2.49818383
],
[
4.37212131,
4.03259205,
18.63869219
],
[
17.44029183,
11.39349631,
3.89933198
],
[
4.05436573,
17.4753952,
4.53480626
],
[
18.12530538,
16.3703027,
4.42715469
],
[
10.53650574,
9.8587378,
17.41669293
],
[
2.97458674,
16.68969914,
11.99200512
],
[
10.98630457,
6.07354709,
10.68370392
],
[
14.96679466,
0.86880846,
2.99781691
],
[
0.47894716,
14.40630222,
11.05450172
],
[
12.08009541,
15.45580824,
1.17640544
],
[
13.14899678,
7.00658882,
7.82812572
],
[
8.87355724,
9.83897372,
14.40410826
],
[
16.06510248,
4.77064782,
14.46839684
],
[
17.31639758,
11.39810547,
15.25589969
],
[
0.08844059,
5.40811326,
10.25560502
],
[
1.1373935,
4.57621497,
16.40409707
],
[
13.31099958,
10.58989827,
13.76629253
],
[
5.41871433,
2.47886223,
8.01492581
],
[
13.16820776,
1.81914376,
11.99980382
],
[
8.35395727,
16.60380281,
3.81133387
],
[
9.90506909,
5.10538355,
4.78690894
],
[
18.60959917,
7.63926073,
1.93529463
],
[
2.3610152,
3.29311666,
10.97159213
],
[
1.0743033,
1.38433393,
18.27890107
],
[
9.92783835,
0.54474755,
5.69550368
],
[
7.63562871,
12.48909394,
5.23274389
],
[
11.00280537,
11.2165967,
4.52068379
],
[
13.96929842,
14.26900452,
3.63994682
],
[
3.06247423,
5.84441646,
3.91389693
],
[
6.23193631,
6.816802,
17.36099582
],
[
1.16078961,
14.63819834,
16.84569159
],
[
11.402899,
14.38310892,
6.78077679
],
[
8.44025921,
11.65859683,
9.21937339
],
[
15.92929815,
11.66530777,
9.67612283
],
[
3.74457478,
16.78470317,
0.16642759
],
[
12.24010705,
3.34802099,
7.56531135
],
[
11.3561068,
13.97470036,
14.51900543
],
[
0.87762118,
17.4196981,
16.42749317
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7864046828620144499000923562038348437178479733308387937949289988519752350846158130360702270772933548696320990157283893796155058965421292474942517809916955 | 1 | CASTEP | PBEsol | null | [
[
0.40253,
-0.19908,
0.47857
],
[
-0.51585,
0.08061,
-0.03776
],
[
0.04584,
-0.44175,
-0.10715
],
[
0.32375,
0.30799,
-0.02858
],
[
-0.83364,
0.45307,
0.25614
],
[
-0.78452,
-1.49527,
0.62821
],
[
0.20296,
-0.31826,
-0.62063
],
[
-0.72997,
1.0764,
3.09419
],
[
-0.41595,
-0.21787,
-1.04879
],
[
-0.54248,
-1.06081,
-0.49112
],
[
0.23748,
-0.5355,
-0.84139
],
[
-0.46217,
0.07153,
-0.29842
],
[
0.35637,
-0.58548,
-0.03173
],
[
-0.45515,
0.37895,
0.40976
],
[
0.82148,
-0.40937,
-1.29003
],
[
-0.26923,
0.2424,
-0.05205
],
[
0.80781,
-0.2791,
-0.20617
],
[
-0.59015,
-0.65596,
-0.29097
],
[
0.31032,
-0.55142,
0.41246
],
[
-0.04882,
0.46506,
0.68863
],
[
-0.12796,
-0.43809,
-0.50948
],
[
0.24314,
-0.04525,
0.26546
],
[
1.33708,
0.29317,
0.45649
],
[
0.05446,
-0.98039,
-0.11831
],
[
0.01012,
0.58114,
-0.56268
],
[
0.01769,
-1.01938,
-1.33594
],
[
0.16472,
-0.71335,
-0.22492
],
[
-0.25154,
-0.00405,
-0.47724
],
[
-0.1521,
-0.34444,
0.19755
],
[
0.42015,
-0.3165,
-0.3029
],
[
-0.3446,
1.15305,
-0.08204
],
[
1.06727,
-0.20986,
-0.33182
],
[
0.06457,
-0.01467,
-0.30263
],
[
0.72911,
-0.1004,
0.24408
],
[
-0.03488,
0.23466,
-0.57418
],
[
-1.39528,
1.70814,
0.00835
],
[
-0.069,
0.20378,
-0.50201
],
[
-0.1681,
0.16367,
0.48495
],
[
0.19904,
0.41563,
0.28472
],
[
-0.2337,
0.22091,
0.20561
],
[
0.85223,
0.09728,
0.00185
],
[
0.61031,
-0.12343,
-0.02517
],
[
-0.02349,
-0.5505,
-0.61833
],
[
0.79003,
-0.35617,
0.05997
],
[
-0.43604,
-0.01915,
-0.38407
],
[
-0.69753,
0.20793,
0.0891
],
[
0.60351,
-0.73724,
0.04227
],
[
0.22684,
0.20452,
0.14441
],
[
0.08991,
0.8249,
-0.64249
],
[
-0.08625,
0.17662,
0.10231
],
[
0.26593,
0.69441,
0.47054
],
[
-0.68667,
0.61524,
0.60593
],
[
0.42974,
0.69638,
0.56247
],
[
0.21562,
-0.39988,
0.42609
],
[
0.16629,
-0.12761,
-0.63518
],
[
0.55386,
-0.17888,
0.3956
],
[
0.62387,
-0.15012,
-1.1973
],
[
-0.17309,
-0.35986,
-0.72465
],
[
-1.20305,
-0.54222,
0.01008
],
[
-0.32792,
0.00759,
0.05009
],
[
0.47488,
0.03934,
0.95685
],
[
-0.18569,
0.17077,
0.40286
],
[
0.20302,
-0.06347,
-0.1457
],
[
0.43364,
0.20427,
-0.42706
],
[
0.11109,
-0.12534,
-0.43126
],
[
0.36784,
-0.79884,
1.14638
],
[
-0.07679,
-0.2574,
0.0607
],
[
-0.79423,
0.33135,
0.0649
],
[
0.09463,
-0.15583,
0.11976
],
[
-0.14354,
-0.15076,
-0.27063
],
[
-0.17136,
0.28179,
0.32399
],
[
0.29182,
0.42923,
-0.26381
],
[
-0.67489,
-0.00638,
-0.38432
],
[
0.27743,
-0.28508,
-0.9036
],
[
0.21306,
-0.45242,
-0.04297
],
[
-0.03873,
0.79941,
-0.69405
],
[
0.6529,
0.11359,
-0.39575
],
[
0.84845,
0.0852,
0.58689
],
[
-0.18292,
0.72369,
-1.96627
],
[
-0.04314,
0.1375,
-0.04626
],
[
-0.20053,
0.29271,
0.06002
],
[
0.23473,
-0.36306,
0.14661
],
[
0.26747,
-0.42003,
-0.0766
],
[
0.48224,
-0.12935,
0.11891
],
[
0.22837,
-0.53308,
0.15968
],
[
0.66171,
-0.90486,
-1.015
],
[
-0.23817,
-0.30757,
-0.70961
],
[
0.07747,
-0.60228,
0.46967
],
[
-0.1273,
0.37508,
-0.37738
],
[
0.38597,
0.63669,
-0.58567
],
[
0.64251,
0.77549,
-0.63488
],
[
0.40956,
-0.31909,
-0.13718
],
[
0.65177,
0.80044,
-0.73951
],
[
-0.0316,
-0.74115,
0.34528
],
[
0.00676,
-0.22957,
-0.02436
],
[
-0.57065,
0.63406,
-0.10776
],
[
-0.06771,
0.22974,
-0.39946
],
[
-0.07783,
-0.37637,
0.2168
],
[
0.19074,
-0.17737,
0.87314
],
[
-0.45777,
0.19812,
0.29791
],
[
0.17357,
0.36917,
0.45055
],
[
-0.49843,
0.08078,
0.01006
],
[
-0.64518,
-0.25748,
0.52634
],
[
0.20375,
0.03505,
0.07666
],
[
0.16591,
-0.63872,
0.50529
],
[
0.26578,
-0.23766,
0.69779
],
[
-0.51341,
0.06704,
-1.36343
],
[
0.21311,
-0.52509,
0.14895
],
[
-1.32318,
0.29073,
-0.22359
],
[
-0.61899,
0.5816,
-0.70812
],
[
0.36604,
-0.62902,
0.64842
],
[
0.06978,
-0.47282,
-0.24749
],
[
-0.01235,
0.4224,
-0.19109
],
[
-0.22375,
0.30606,
0.79278
],
[
-0.39862,
0.18719,
-0.1967
],
[
-0.42504,
0.46209,
1.02242
],
[
0.57257,
0.42041,
-0.21387
],
[
-0.12172,
1.24152,
-0.08998
],
[
-0.5075,
-0.54012,
0.25483
],
[
-0.82001,
0.27207,
0.33295
],
[
0.51274,
-0.01439,
-1.04151
],
[
-1.12461,
0.4694,
0.55865
],
[
-0.56201,
0.05283,
-0.43649
],
[
-0.20125,
-0.28071,
-0.42119
],
[
0.23484,
0.75065,
1.007
],
[
0.06355,
0.48319,
1.00631
],
[
0.1316,
0.10189,
-0.20489
],
[
-0.04481,
-0.53336,
0.32933
],
[
-0.11871,
-0.64063,
0.70506
],
[
-0.10641,
-0.25083,
-0.12024
],
[
-0.25494,
-0.40754,
0.08314
],
[
0.30841,
-0.56763,
-0.27397
],
[
0.59176,
0.33602,
0.16276
],
[
-0.06018,
0.31468,
-0.01531
],
[
0.33624,
1.15725,
0.28953
],
[
0.35472,
0.32843,
0.4047
],
[
0.22665,
-0.31363,
-0.19611
],
[
0.114,
-0.28921,
-0.1107
],
[
0.32119,
0.44856,
-0.00273
],
[
0.35334,
-0.11338,
-0.33591
],
[
-0.6121,
0.78429,
-0.43963
],
[
0.67942,
0.14313,
0.49334
],
[
0.0635,
0.41881,
-1.16612
],
[
0.14128,
0.20958,
0.27629
],
[
0.86003,
-0.42661,
0.59461
],
[
0.03239,
0.39847,
-0.11348
],
[
0.79156,
-1.17373,
0.24266
],
[
-0.01605,
0.04401,
1.2983
],
[
-0.76876,
0.07467,
0.89276
],
[
0.09692,
0.71409,
-0.21089
],
[
0.09009,
0.30675,
0.38977
],
[
-1.03361,
1.35032,
0.50697
],
[
0.87833,
0.49578,
-0.62103
],
[
-1.47341,
0.59738,
1.75223
],
[
-0.30001,
-0.21106,
-0.17773
],
[
-0.05478,
-0.16382,
-0.01941
],
[
-0.1874,
0.49615,
-0.61654
],
[
1.39577,
0.55834,
-1.01109
],
[
0.9734,
0.13681,
-0.23375
],
[
-0.03303,
-1.88309,
-0.07622
],
[
-1.49399,
0.54571,
-0.68716
],
[
0.15553,
0.12371,
0.14504
],
[
-0.11176,
-0.42818,
0.10848
],
[
0.25691,
-0.38602,
-0.3262
],
[
-0.17594,
-0.95121,
-0.24793
],
[
0.40404,
-0.05398,
0.10594
],
[
-0.67411,
-0.18856,
0.51964
],
[
0.80961,
0.00252,
-0.86436
],
[
0.33553,
0.42536,
-0.25361
],
[
0.09666,
0.09178,
0.85798
],
[
0.5213,
0.75933,
0.86692
],
[
0.02288,
-0.88464,
0.19381
],
[
-0.06246,
-0.31605,
0.40109
],
[
-1.01466,
-0.88249,
0.64293
],
[
-0.02833,
-0.72874,
-2.85323
],
[
-0.398,
0.27665,
0.84428
],
[
0.27602,
-0.29468,
1.26783
],
[
-0.49155,
-0.18298,
0.80085
],
[
0.31964,
0.34772,
0.16677
],
[
0.28574,
-0.05679,
-0.0007
],
[
-0.71532,
0.15148,
-0.14201
],
[
-0.45364,
0.70195,
0.15817
],
[
-0.21204,
-1.04307,
0.37261
],
[
0.27202,
0.24378,
0.91289
],
[
0.27093,
0.34965,
0.18567
],
[
-0.98631,
0.59423,
-0.45521
],
[
0.5709,
-0.06039,
0.48421
],
[
-0.34533,
-0.04508,
0.28262
],
[
-0.63751,
-0.42329,
0.18912
],
[
-0.62885,
0.02234,
-0.80872
]
]
| null | [
[
-0.2407345207113012,
-0.035774142467673846,
-0.033515920475631046
],
[
-0.035774142467673846,
-0.2721726328221456,
-0.04515565108499498
],
[
-0.033515920475631046,
-0.04515565108499498,
-0.14720628976410605
]
]
| true | null | null | -295,033.384948 | null | 0.847346 | 3.356413 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:34:55 | 10735721632827374902262883302829068112948253554761496984121146656189005760313299689667502403786834357180706897355635411418077989858404652654752432738737760 | PO_1073572163282737490226288 | {"config-type": "iter_5", "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": "10311652062465837108951048197100735905530271360033639257538847501603726022275025297748660313877061070343876829121351257479697226333270531473355321265085428", "id": "MD_1031165206246583710895104"} | MD_1031165206246583710895104 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 12569771947752036919968366577240223401356438062514950040962109643524632704999184067095961422966665368196461964567340471052236289584084805978751835081782248 | CO_1256977194775203691996836 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb76Te114 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 190 | [
[
18.756051,
0,
0
],
[
0,
18.756051,
0
],
[
0,
0,
18.756051
]
]
| [
[
10.69299348,
12.28860825,
16.46190462
],
[
4.09189511,
5.0977071,
5.88789953
],
[
14.73010216,
14.23619907,
11.97279386
],
[
8.82038935,
11.76550199,
12.62869297
],
[
5.54586418,
15.77380138,
11.68400695
],
[
8.14370854,
9.46758564,
3.47377069
],
[
3.60163069,
10.31789122,
12.0924012
],
[
11.7643016,
3.47343308,
10.41420354
],
[
8.60377571,
3.43599601,
17.14620039
],
[
9.21066526,
15.33599764,
9.63607125
],
[
5.93814699,
3.5764038,
4.1495137
],
[
18.08490323,
3.42112246,
3.73650546
],
[
7.81568396,
14.14059948,
4.58906175
],
[
3.09255396,
0.76310869,
12.59780175
],
[
18.46409431,
0.69429274,
6.68493792
],
[
18.89450817,
8.22353429,
9.87552975
],
[
12.95900578,
18.42219329,
10.91510264
],
[
12.10099147,
8.66752753,
11.17230436
],
[
9.63811566,
13.76979235,
0.98986935
],
[
3.66264413,
16.71160393,
13.70579671
],
[
4.88370056,
10.8327073,
15.0266916
],
[
7.24184258,
8.34709916,
17.16850133
],
[
10.54840308,
4.00574857,
13.10209569
],
[
17.99200451,
16.5377916,
13.82570414
],
[
1.86361998,
0.16756656,
10.05699455
],
[
16.44950687,
0.85174979,
1.11836705
],
[
8.69194791,
14.20789619,
15.61169283
],
[
17.17679151,
4.3801381,
10.36690078
],
[
-0.17332467,
12.7407041,
16.49200808
],
[
0.25356305,
2.45072189,
17.61549554
],
[
17.54939921,
8.49257109,
5.93634641
],
[
4.2246692,
2.96700095,
0.3896382
],
[
0.96674314,
10.04930457,
1.30258899
],
[
14.33740673,
13.41609074,
2.15724596
],
[
13.58500774,
9.3743118,
4.28737067
],
[
18.27589609,
6.16924029,
16.55150228
],
[
13.14789797,
12.28279387,
4.8588863
],
[
3.53510298,
11.68950247,
0.8249849
],
[
5.71082365,
4.26518227,
8.26504143
],
[
8.91362568,
7.42383255,
1.21090941
],
[
16.32809895,
7.34691398,
12.89999924
],
[
14.65089536,
9.7309206,
9.12358091
],
[
9.2904535,
1.42530983,
12.75300807
],
[
10.69610698,
18.22139101,
6.59316456
],
[
5.53414165,
11.95129943,
10.31609063
],
[
6.45573897,
16.24510343,
1.05200814
],
[
11.65979288,
6.90642812,
7.50028221
],
[
17.24450085,
16.76059473,
9.23731761
],
[
14.69110833,
2.41304099,
6.40854875
],
[
12.17470275,
17.33070366,
1.9205446
],
[
2.31104558,
8.75264249,
3.68490756
],
[
3.04470727,
13.3785974,
6.20414531
],
[
11.16590855,
6.32133311,
2.9254563
],
[
15.56290834,
14.84239464,
18.7840913
],
[
4.57906478,
15.33999268,
7.9328155
],
[
11.70109371,
18.72939865,
13.55940573
],
[
5.84986226,
7.97666715,
11.831392
],
[
11.38499798,
18.88719331,
17.00200387
],
[
4.1544653,
0.37626514,
6.67122724
],
[
10.52780894,
2.67641345,
4.35933764
],
[
14.11659174,
9.14741985,
13.3351959
],
[
0.86247825,
16.57269662,
17.84280012
],
[
13.98509306,
14.98340263,
7.77089451
],
[
16.85219929,
8.24947391,
1.83664878
],
[
6.63234595,
4.35232288,
13.42389326
],
[
14.96620333,
4.19914221,
18.16699846
],
[
3.05667363,
4.55841437,
11.48819377
],
[
16.75729367,
13.79329369,
13.88139086
],
[
18.49249097,
13.17820775,
11.58619414
],
[
1.79452269,
7.93394087,
18.27929094
],
[
18.02379601,
14.66779456,
5.25021255
],
[
5.51564819,
11.76250102,
6.21988163
],
[
6.63937947,
7.88930146,
7.48674034
],
[
16.53529705,
0.93103162,
4.58163436
],
[
6.68486289,
1.57914696,
1.93901931
],
[
6.38750446,
0.39760953,
17.59889643
],
[
1.22904651,
10.16300375,
5.99595314
],
[
1.36013255,
3.01876765,
5.79747661
],
[
8.0894848,
17.69430846,
8.08391425
],
[
2.84536796,
2.76321646,
8.81988293
],
[
9.77908614,
12.14940084,
3.54275545
],
[
17.24870221,
16.91079319,
2.75044359
],
[
16.33509496,
1.41426251,
8.75817553
],
[
3.76426441,
-0.03642425,
0.06309536
],
[
8.66088789,
0.77653802,
15.77220711
],
[
1.49684541,
17.32839667,
5.48250624
],
[
1.2707037,
16.16649682,
8.15633136
],
[
14.4665984,
3.02274394,
1.97955113
],
[
4.36985979,
6.17572989,
13.66809705
],
[
16.20939191,
7.15599614,
9.8531913
],
[
4.85766716,
10.4787056,
3.20959172
],
[
10.11770788,
0.73234877,
10.06920474
],
[
10.83169448,
15.27380257,
13.88630494
],
[
13.04800324,
6.09327829,
10.25200121
],
[
16.06969684,
16.71269178,
6.39236228
],
[
8.40113534,
5.44445022,
7.33076502
],
[
4.68608681,
17.93699301,
9.68755661
],
[
5.64560886,
3.1004315,
16.56200567
],
[
10.90019157,
9.48350953,
8.68420166
],
[
16.22070181,
5.11154907,
5.83211903
],
[
6.59689701,
13.49160261,
1.7646443
],
[
1.99131118,
8.53115229,
13.86559826
],
[
3.78467099,
15.42400103,
18.40739477
],
[
2.76347904,
12.65159411,
16.85039871
],
[
11.99680161,
2.97671659,
17.18800762
],
[
17.6135074,
4.95750562,
0.21910819
],
[
0.05096019,
9.18059931,
16.09479244
],
[
15.57990132,
17.12860721,
11.83799412
],
[
1.47972113,
15.1041916,
15.30039865
],
[
5.80413501,
5.39727875,
1.56806213
],
[
8.07688073,
10.05260563,
6.38315306
],
[
17.23840513,
10.53910008,
8.29735811
],
[
14.07909839,
17.87179698,
-0.08590271
],
[
16.32729244,
13.91020015,
9.50697335
],
[
12.88129946,
2.35797322,
13.9931019
],
[
4.05447679,
6.83800605,
9.7916902
],
[
8.37373275,
16.27959581,
12.41069139
],
[
12.12079786,
15.45140362,
10.19299467
],
[
1.89976289,
0.15965151,
16.3317939
],
[
3.47864727,
1.72551918,
4.11554649
],
[
1.1757043,
7.2175535,
7.18664353
],
[
10.51769943,
9.58944371,
0.53895513
],
[
9.14687593,
16.07489227,
3.03257211
],
[
17.02109753,
17.12890731,
16.45140123
],
[
4.53528816,
9.94492714,
8.29349436
],
[
13.4674073,
-0.21348137,
8.00650803
],
[
13.10839773,
12.15690326,
7.99720503
],
[
15.74060317,
12.89669818,
5.95825348
],
[
17.92810264,
1.28111331,
11.21990722
],
[
5.98655636,
13.00409533,
13.04310791
],
[
13.05089167,
13.86160322,
15.20549303
],
[
8.65957497,
5.58380768,
15.21530245
],
[
6.11529789,
12.72909411,
16.90040234
],
[
17.26200025,
10.49249129,
18.08310265
],
[
1.87779956,
10.85129455,
9.92958469
],
[
8.40818761,
0.43482153,
4.30181283
],
[
14.27279213,
2.4017686,
11.41200669
],
[
0.51063349,
13.42809462,
7.5394636
],
[
0.43997944,
0.67116653,
13.71110467
],
[
0.77496252,
1.75554762,
1.68174256
],
[
2.93001402,
6.47882767,
1.75423469
],
[
15.79859688,
1.67523421,
17.20980216
],
[
6.16860259,
17.0424044,
5.79811431
],
[
2.40587617,
14.16610771,
2.16842457
],
[
7.00521624,
13.58759607,
8.21226191
],
[
5.68143292,
7.23572811,
4.82011755
],
[
9.91174769,
7.55270537,
12.65510149
],
[
9.87048438,
-0.2630161,
0.51378451
],
[
0.3986036,
5.70686613,
11.76160073
],
[
12.7751027,
0.61686776,
4.22603839
],
[
5.29168218,
2.56488997,
11.34639803
],
[
8.04220079,
5.8145071,
11.27690686
],
[
10.89589644,
10.59189836,
14.13030241
],
[
14.42859865,
16.00129352,
3.50576852
],
[
12.64439178,
4.69867212,
5.08924812
],
[
9.86553278,
14.02530604,
6.81030336
],
[
8.22749182,
10.87740297,
17.88719569
],
[
7.27725401,
9.25714275,
14.37820114
],
[
18.32109818,
9.41015462,
12.66449827
],
[
0.7753939,
15.87759737,
11.14820284
],
[
3.42237911,
14.0100011,
10.20859971
],
[
10.32449335,
12.52380913,
10.42179974
],
[
14.2334982,
7.93116497,
6.65136459
],
[
13.00600844,
8.25093688,
1.49690167
],
[
18.33130147,
14.0627056,
0.25838336
],
[
2.29401509,
4.38141351,
17.52829866
],
[
16.35690825,
10.31830385,
3.79757516
],
[
11.31370623,
3.11402964,
1.22242562
],
[
12.1340959,
15.3809934,
5.58395772
],
[
15.17589599,
12.78189239,
16.8265035
],
[
6.73441638,
2.05144308,
6.62028581
],
[
15.6842975,
6.58712511,
15.74729908
],
[
12.20690689,
14.74790166,
0.27916506
],
[
8.57333464,
5.25021255,
4.36978476
],
[
15.22659359,
10.99340915,
11.65690445
],
[
0.35628994,
12.33849935,
3.74697133
],
[
18.42429397,
4.51664464,
7.77290141
],
[
8.64511405,
15.97060862,
17.78840757
],
[
0.02415779,
6.68855784,
3.53994204
],
[
14.97830099,
6.52273559,
3.1779315
],
[
5.89202586,
17.18299976,
15.35640422
],
[
2.27826,
12.67640836,
13.28339168
],
[
4.7164341,
18.11800766,
2.85352684
],
[
10.17860878,
2.25629667,
7.26260553
],
[
4.36383909,
9.44352163,
17.69779709
],
[
8.4724646,
4.13169545,
1.21400416
],
[
1.25391703,
17.18860782,
2.25083866
],
[
7.89153343,
9.82492593,
10.68650389
],
[
10.67810118,
8.35026893,
4.99621811
],
[
4.47907627,
15.05589477,
4.28767077
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4767509397983698697813828934489876163055581022883032182379285818242872156489903049611253286292000180536215545300928140206648981844568105281495696958082968 | 1 | CASTEP | PBEsol | null | [
[
0.35396,
-0.0049,
0.05909
],
[
0.29862,
0.23315,
0.13558
],
[
-0.33886,
0.37587,
-0.14377
],
[
-0.25852,
0.2586,
0.16064
],
[
-0.26303,
-0.34028,
-0.14802
],
[
-0.01397,
0.16686,
-0.06552
],
[
0.00333,
0.15962,
-0.13001
],
[
-0.18771,
-0.27765,
-0.07472
],
[
-0.05459,
-0.19637,
-0.79792
],
[
0.04993,
-0.10267,
0.11301
],
[
-0.02112,
-0.10054,
0.16725
],
[
-0.68898,
0.05338,
0.00674
],
[
-0.02682,
-0.56713,
0.03507
],
[
0.10089,
-0.2845,
0.09521
],
[
0.0682,
-0.36031,
0.10556
],
[
0.20185,
0.37512,
0.00083
],
[
-0.05905,
-0.47761,
-0.55136
],
[
0.06096,
-0.29198,
0.00506
],
[
-0.7922,
-0.04841,
0.22783
],
[
0.08891,
0.54058,
-0.05491
],
[
0.28369,
0.16375,
0.05945
],
[
-0.23146,
-0.42509,
-0.23372
],
[
0.3285,
0.2129,
-0.33019
],
[
0.03631,
-0.48964,
-0.02766
],
[
0.08089,
0.20382,
-0.07055
],
[
-0.68801,
-0.16609,
0.17619
],
[
-0.08483,
-0.47547,
-0.94047
],
[
-0.28403,
-0.71045,
0.0707
],
[
0.01612,
-0.10319,
-0.08846
],
[
0.07071,
0.02531,
0.05707
],
[
0.30598,
-0.12241,
-0.02935
],
[
0.16144,
0.09253,
0.2417
],
[
0.38588,
0.32591,
0.44186
],
[
-0.79243,
0.44656,
0.29215
],
[
-0.18263,
-0.03086,
-0.10269
],
[
0.40775,
0.24086,
-0.4163
],
[
-0.38758,
0.33847,
0.28114
],
[
-0.21691,
0.03575,
0.10853
],
[
-0.29596,
0.00637,
-0.16786
],
[
-0.36326,
-0.04092,
0.16662
],
[
-0.11433,
-0.34486,
0.28718
],
[
-0.41039,
-0.08594,
-0.3718
],
[
-0.50158,
-0.42247,
0.05027
],
[
0.17514,
0.3381,
-0.27338
],
[
0.15236,
-0.16163,
0.38581
],
[
-0.30623,
-0.18539,
0.11287
],
[
-0.08179,
0.07271,
0.09273
],
[
-0.37457,
0.08685,
0.04953
],
[
-0.06795,
0.0437,
-0.2337
],
[
0.11924,
-0.18657,
0.47632
],
[
0.41148,
-0.42413,
-0.74626
],
[
0.54771,
0.12083,
-0.51293
],
[
0.00556,
0.20429,
-0.01197
],
[
0.48143,
0.52628,
-0.75523
],
[
-0.18441,
-0.28435,
0.04457
],
[
-0.85104,
-0.93532,
0.5686
],
[
-0.17505,
0.0626,
0.01046
],
[
0.23292,
0.19641,
-0.62788
],
[
0.44067,
0.22185,
0.3583
],
[
0.17772,
0.05279,
-0.01062
],
[
-0.04903,
-0.19342,
0.52627
],
[
-0.35888,
-0.01917,
-0.13514
],
[
0.19463,
-0.05821,
0.12139
],
[
0.40659,
-0.38093,
0.36431
],
[
-0.13659,
-0.28818,
-0.08592
],
[
-0.1077,
0.16391,
-0.02708
],
[
0.84251,
0.07114,
-0.42058
],
[
0.60713,
-0.074,
-0.02359
],
[
0.56436,
-0.17703,
0.37718
],
[
0.28827,
-0.15251,
-0.20763
],
[
-0.27652,
0.33253,
-0.57492
],
[
0.30024,
-0.33188,
-0.28395
],
[
-0.13293,
-0.03573,
-0.21369
],
[
-0.13399,
0.38746,
0.06869
],
[
0.40337,
-0.44645,
0.19251
],
[
-0.12006,
-0.18697,
0.04629
],
[
-0.22827,
0.06193,
0.39463
],
[
0.1235,
-0.08609,
-0.26953
],
[
0.1256,
0.15259,
0.2349
],
[
-0.10399,
-0.02572,
-0.12387
],
[
-0.11525,
-0.37306,
0.12319
],
[
0.10375,
-0.60473,
-0.19689
],
[
-0.59612,
0.04308,
-0.32254
],
[
-0.57992,
0.11241,
-0.12903
],
[
0.66035,
-0.05467,
-0.26007
],
[
0.12242,
-0.00493,
-0.16007
],
[
0.23262,
0.38281,
-0.08347
],
[
0.19819,
-0.28079,
0.1221
],
[
-0.01329,
-0.4212,
0.34085
],
[
-0.34654,
0.05372,
-0.36448
],
[
0.40384,
-0.08906,
0.57503
],
[
0.22164,
0.00658,
-0.29662
],
[
-0.45432,
0.25224,
-0.01891
],
[
0.04618,
0.33301,
-0.2359
],
[
0.45104,
0.49816,
0.42628
],
[
0.21499,
-0.05843,
-0.15369
],
[
0.19208,
0.18897,
-0.20959
],
[
0.20784,
-0.30559,
0.43526
],
[
-0.27058,
-0.16189,
-0.45615
],
[
0.37773,
-0.45885,
0.04015
],
[
-0.18418,
-0.05126,
0.0382
],
[
0.02291,
-0.53229,
-0.24571
],
[
0.36875,
0.08361,
0.2063
],
[
-0.23288,
0.022,
0.201
],
[
-0.37936,
-0.22426,
-0.19147
],
[
-0.09997,
-0.05909,
0.47343
],
[
-0.05727,
0.24691,
0.00585
],
[
-0.33494,
0.01724,
0.1274
],
[
-0.36847,
0.00473,
-0.11884
],
[
-0.84989,
0.43026,
0.08972
],
[
0.21672,
0.37225,
0.21673
],
[
0.37005,
-0.41287,
-0.10459
],
[
0.02345,
0.36103,
0.1647
],
[
0.10911,
0.21267,
-0.08169
],
[
0.5952,
0.85549,
0.7305
],
[
-0.20845,
-0.4343,
-0.10789
],
[
0.21931,
0.13136,
-0.23572
],
[
-0.10197,
0.4148,
0.26529
],
[
0.33148,
0.34408,
0.39286
],
[
-0.34093,
0.17306,
-0.1716
],
[
0.06916,
0.20629,
-0.06619
],
[
0.49406,
0.25704,
0.19592
],
[
0.12297,
0.30529,
-0.55863
],
[
-0.15291,
-0.03147,
0.64538
],
[
-0.37342,
-0.00249,
-0.59338
],
[
-0.03688,
0.1664,
-0.45877
],
[
-0.40434,
-0.29776,
-0.27627
],
[
-0.01745,
0.12627,
0.21506
],
[
0.1193,
0.32114,
-0.03181
],
[
0.06376,
0.5173,
0.14265
],
[
-0.24661,
-0.19583,
-0.23624
],
[
0.07506,
0.36778,
0.57927
],
[
-0.16754,
-0.29341,
0.09063
],
[
-0.37905,
0.25206,
0.15137
],
[
-0.31379,
-0.0907,
-0.15457
],
[
0.22266,
-0.16629,
-0.41407
],
[
0.11123,
0.14713,
-0.71564
],
[
-0.56231,
-0.31636,
0.68793
],
[
-0.10347,
0.1122,
0.32929
],
[
-0.19879,
-0.42203,
-0.25493
],
[
0.23938,
-0.30265,
0.32509
],
[
0.30783,
0.24079,
-0.55269
],
[
0.00012,
0.15411,
-0.08711
],
[
-0.19699,
-0.08074,
-0.09188
],
[
-0.17597,
-0.07353,
0.02376
],
[
-0.23036,
0.41468,
0.41128
],
[
-0.13411,
0.13644,
0.28812
],
[
-0.30847,
0.5657,
0.68362
],
[
-0.15744,
0.50578,
0.26084
],
[
-0.26636,
0.02448,
0.32498
],
[
0.48128,
0.13418,
-0.12555
],
[
-0.05758,
-0.30075,
0.16726
],
[
0.51711,
-0.37589,
0.11586
],
[
-0.07921,
-0.34689,
0.07736
],
[
0.20372,
-0.04426,
0.08957
],
[
0.09247,
0.09742,
0.14862
],
[
0.05834,
0.46462,
0.01338
],
[
-0.3095,
-0.03509,
0.31752
],
[
-0.25701,
0.6988,
-0.02208
],
[
0.00769,
0.05953,
0.59226
],
[
0.10623,
-0.12475,
0.19895
],
[
0.25398,
0.15233,
-0.36392
],
[
0.31173,
0.10255,
0.51074
],
[
-0.1143,
-0.43072,
-0.0613
],
[
0.16774,
-0.16906,
0.28157
],
[
0.16931,
0.23835,
-0.35637
],
[
0.02505,
0.22603,
-0.37144
],
[
0.21372,
0.17635,
0.56608
],
[
-0.49617,
-0.10587,
-0.39879
],
[
0.15616,
-0.1946,
0.37686
],
[
-0.29611,
-0.42376,
0.02024
],
[
-0.33556,
-0.04166,
-0.02351
],
[
0.68659,
-0.34237,
0.18698
],
[
0.05776,
-0.44295,
0.10231
],
[
0.52016,
0.7088,
0.25371
],
[
0.53501,
0.12839,
-0.24615
],
[
-0.21138,
0.01587,
0.2026
],
[
0.36494,
-0.002,
-0.09226
],
[
-0.1198,
0.73739,
0.11952
],
[
-0.04881,
-0.2137,
-0.27897
],
[
0.04214,
-0.1364,
-0.01306
],
[
-0.22688,
0.19895,
-0.07444
],
[
0.60674,
-0.14154,
-0.2915
],
[
0.34636,
0.07233,
-0.17036
],
[
0.19805,
-0.39499,
0.00271
],
[
0.18616,
-0.14953,
0.57565
],
[
0.20614,
0.29408,
-0.15373
],
[
-0.00842,
0.2916,
-0.33457
],
[
-0.14125,
0.04467,
-0.48052
],
[
-0.32433,
-0.23427,
-0.24118
]
]
| null | [
[
-0.07316175375787144,
-0.01067853669014865,
-0.04462756451337399
],
[
-0.01067853669014865,
-0.17551855074229242,
0.01548470073387096
],
[
-0.04462756451337399,
0.01548470073387096,
-0.01237038457418867
]
]
| true | null | null | -245,899.337217 | null | 0.486155 | 1.386506 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:47:37 | 12783647809870000493109855754222633184481612363607108867407627792574034945453234121953851760565710855065712971215246488946224973947005157791649454877433374 | PO_1278364780987000049310985 | {"config-type": "iter_3", "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": "standard_iter", "hash": "3433370165823589871296004858864439950761108639040924527068044160180505523153278074742545886325935781002301683430125698124882864365937936912271388984480931", "id": "MD_3433370165823589871296004"} | MD_3433370165823589871296004 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 12593249196204721724080488234475340716193156616066200585250846897042856861222992630911968064064284578524010936276994726467503294245523020874501817239907687 | CO_1259324919620472172408048 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb96Te144 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 240 | [
[
17.119687,
0,
0
],
[
0,
18.158161,
0
],
[
0,
0,
25.679483
]
]
| [
[
16.0346926,
2.66481908,
0.08225138
],
[
1.41033693,
1.81122209,
5.72280118
],
[
15.17759547,
17.33060281,
6.72530252
],
[
14.03800638,
3.6435258,
11.33749174
],
[
1.21928123,
17.79209247,
15.04340065
],
[
1.27293433,
17.58990135,
19.08470929
],
[
15.65350565,
2.11152175,
16.97090265
],
[
16.18390779,
2.19116345,
21.1295922
],
[
1.03873701,
4.73753684,
2.16562784
],
[
15.17970119,
4.69179643,
7.62339108
],
[
16.24819221,
8.3754336,
4.49272827
],
[
0.229575,
6.63905946,
12.31259307
],
[
14.17900412,
9.84508252,
11.46689066
],
[
15.8399048,
8.20391161,
17.09940278
],
[
15.78750144,
8.49358876,
21.36679359
],
[
16.73829461,
14.4057044,
0.06427575
],
[
1.2700411,
11.17729232,
6.4213088
],
[
16.51510525,
14.32119632,
12.7086991
],
[
16.26390809,
14.28019519,
17.52409007
],
[
16.33040095,
14.39789639,
21.31980013
],
[
4.28969709,
0.55656579,
3.43242242
],
[
2.69297812,
1.41595524,
25.35330221
],
[
5.13905612,
16.53420403,
5.83522596
],
[
5.26916574,
17.66360533,
10.17880779
],
[
5.29128438,
17.54160064,
14.56149948
],
[
2.76003594,
2.74578632,
12.7762875
],
[
3.279413,
2.2800658,
17.06640465
],
[
6.13307651,
17.2803955,
22.90260643
],
[
3.32274293,
2.52009853,
21.32349798
],
[
2.86593832,
8.99500821,
25.73040541
],
[
5.65274945,
4.80646522,
6.769009
],
[
3.07630504,
7.93422661,
4.6840661
],
[
5.52960754,
5.67854722,
10.6930908
],
[
3.18515201,
7.59256265,
9.12784927
],
[
5.79152163,
5.31681849,
15.32739006
],
[
5.10608361,
5.41676101,
18.55619985
],
[
2.79071442,
8.32415496,
16.78749978
],
[
5.37486269,
5.31592874,
23.3656075
],
[
3.42684775,
8.76507142,
21.36199152
],
[
5.92130598,
10.4500035,
1.84478838
],
[
3.82044647,
14.18989465,
25.96390895
],
[
5.14554448,
10.72159511,
6.08888789
],
[
3.5604669,
13.93239377,
8.21091197
],
[
3.98068674,
11.07420844,
15.34259231
],
[
5.41415237,
11.44100329,
19.26739313
],
[
4.15458852,
14.06629205,
16.38880013
],
[
3.70598424,
14.60860369,
21.39208788
],
[
7.42273677,
2.39010426,
0.20125011
],
[
10.51939711,
17.57330479,
6.35744393
],
[
7.01150477,
2.81914529,
4.3501301
],
[
9.75255497,
17.03239133,
10.13330375
],
[
7.41049619,
2.69799404,
8.82575583
],
[
9.75743408,
17.48500166,
14.646704
],
[
8.15124793,
2.49531264,
12.97281258
],
[
7.69348462,
2.59107878,
17.13309426
],
[
7.53819194,
2.056557,
21.4066995
],
[
9.17558728,
6.37389583,
2.20668933
],
[
9.86448349,
8.98939734,
7.61899989
],
[
8.31082053,
8.68025465,
13.3673008
],
[
10.36699766,
4.11285978,
21.04538918
],
[
7.74111159,
9.14394145,
16.64169168
],
[
7.5337237,
8.31097213,
21.14669474
],
[
8.08836732,
12.45459184,
1.88954772
],
[
7.18220517,
14.64630003,
6.92978824
],
[
9.03277485,
10.80839112,
11.34599165
],
[
9.59602968,
11.58220115,
19.25118938
],
[
9.58928452,
11.04949518,
23.52731121
],
[
16.60950321,
17.99490097,
3.23592301
],
[
11.75819478,
2.61214225,
0.27643963
],
[
14.01299452,
17.48269557,
14.74890834
],
[
11.86610017,
2.40314182,
17.41199913
],
[
14.14909603,
17.55309476,
23.47351269
],
[
13.932104,
5.43864159,
1.95865121
],
[
11.75569531,
8.66476574,
4.81053755
],
[
10.32820445,
5.26014687,
10.44379438
],
[
13.82549971,
5.61301441,
19.51920614
],
[
13.92070229,
5.59078882,
23.14841044
],
[
14.11749309,
11.67740439,
2.16752812
],
[
12.38629898,
14.83510859,
0.29495454
],
[
14.02580005,
11.02810487,
6.73714076
],
[
12.57720061,
14.61089162,
4.39784258
],
[
12.20229658,
14.10849162,
8.66263976
],
[
13.05470292,
10.47259225,
15.763402
],
[
12.10940516,
14.08599366,
12.6948065
],
[
13.93960242,
12.11910166,
19.21580305
],
[
13.95860527,
11.40790096,
24.1515024
],
[
11.28820802,
13.83980531,
21.67150633
],
[
16.16449406,
16.55000163,
9.33035767
],
[
0.68369182,
2.59182327,
15.03169081
],
[
1.26771282,
9.01848672,
23.06579954
],
[
3.42556377,
14.59409532,
12.79939903
],
[
5.1054673,
3.41555008,
2.02690727
],
[
5.45496571,
2.68225091,
10.93889481
],
[
3.33349409,
5.30229196,
16.38479413
],
[
6.18457253,
14.30349211,
14.34289004
],
[
12.03739976,
11.1243976,
21.35649611
],
[
16.53580296,
3.42083411,
9.66860782
],
[
12.15910361,
11.06640043,
9.01157257
],
[
1.51134309,
14.1910023,
10.78730882
],
[
7.69709687,
8.86744713,
9.45071741
],
[
6.71139666,
5.47459475,
0.36231183
],
[
9.67267451,
18.24539281,
2.54237153
],
[
9.76763742,
6.07227062,
6.48509664
],
[
12.82730212,
2.62788538,
7.95814882
],
[
13.79579705,
18.05500449,
19.53630868
],
[
16.09199219,
17.9408986,
0.27846831
],
[
1.35966266,
1.93627734,
2.57388026
],
[
17.39589603,
15.60209115,
5.09514326
],
[
1.14311574,
4.94334143,
6.5355825
],
[
0.90910674,
0.99740963,
8.84570879
],
[
16.3540946,
17.52189904,
12.74760351
],
[
16.11489833,
17.55670823,
16.92308745
],
[
0.97482922,
2.47898846,
19.16649844
],
[
16.72399967,
17.44360105,
21.48489353
],
[
0.63604773,
2.80839565,
23.49700942
],
[
16.1186989,
5.74335369,
25.59820744
],
[
1.08569631,
7.92977786,
2.02480156
],
[
15.85579187,
5.21887337,
4.15072891
],
[
1.13120044,
8.24783621,
6.90338974
],
[
16.34789727,
6.89650586,
9.05122169
],
[
0.11519837,
9.28241559,
10.86129141
],
[
15.9393017,
4.19224726,
13.69569003
],
[
0.72173176,
8.50352127,
14.95149378
],
[
15.97259949,
5.44047557,
17.39479387
],
[
0.94375699,
8.68132598,
19.08239814
],
[
16.36169574,
5.36524631,
21.3712875
],
[
16.32290253,
11.61020104,
-0.06740864
],
[
1.31855829,
13.28899565,
1.82416775
],
[
16.22540591,
11.48979427,
4.51378544
],
[
0.62959361,
14.10720239,
7.96395238
],
[
16.24779846,
11.26239962,
8.78990727
],
[
16.3067073,
11.00099473,
13.19550506
],
[
1.59180562,
14.77520481,
15.01040252
],
[
15.85120379,
11.60480806,
16.18200325
],
[
1.56980682,
14.60290203,
19.36220178
],
[
16.10399309,
11.54619352,
21.48640862
],
[
1.64492801,
13.62159869,
23.3122969
],
[
1.53662887,
16.88400284,
25.05970868
],
[
2.02724486,
16.36039411,
2.81673113
],
[
4.42591844,
2.01379453,
6.2823828
],
[
3.08103007,
16.75270118,
7.95840561
],
[
3.121929,
17.84019344,
12.67480218
],
[
5.35411363,
2.18662391,
14.87389039
],
[
3.63485194,
17.19910141,
17.08371262
],
[
5.53638694,
2.16728546,
19.04860394
],
[
2.98262611,
17.7669071,
21.36859115
],
[
5.27301767,
2.41961127,
23.23610587
],
[
3.18994552,
4.53846892,
-0.15959799
],
[
4.88532524,
7.39890586,
2.3919668
],
[
3.51311385,
4.77290894,
4.30824686
],
[
4.92413557,
7.88007897,
7.07562203
],
[
3.50825186,
4.57249731,
8.86306812
],
[
6.42645658,
11.67849388,
12.7356112
],
[
3.00025939,
5.59547363,
12.64149589
],
[
5.13765231,
8.40659301,
14.93500756
],
[
5.65927205,
8.34663476,
18.62730634
],
[
3.3003675,
5.46141193,
20.97849412
],
[
5.50437312,
8.45266026,
23.3845076
],
[
4.87027704,
11.58559673,
25.13261273
],
[
6.26972585,
14.927806,
1.57399823
],
[
2.94023776,
10.76809816,
3.93188836
],
[
4.08585298,
14.01259837,
5.09100886
],
[
3.1801873,
10.87559447,
8.83050654
],
[
5.55989227,
14.63400695,
10.62789059
],
[
3.69129555,
11.40459618,
12.35308962
],
[
2.24411705,
11.42660387,
18.10100534
],
[
5.69433317,
14.51710471,
19.09790855
],
[
3.81349588,
11.75869848,
21.69061187
],
[
5.8861935,
14.5382045,
23.55370972
],
[
4.75569497,
17.71909667,
0.57159961
],
[
9.252215,
3.09275246,
2.33249312
],
[
7.40700378,
-0.11154558,
4.10417201
],
[
10.52860751,
2.24589214,
6.26307183
],
[
7.31236615,
17.64780773,
8.17339425
],
[
9.9053653,
2.36470099,
10.36580579
],
[
7.44913533,
17.24110124,
12.38138841
],
[
9.96639698,
2.43094196,
15.09868858
],
[
7.64604597,
17.83959422,
16.77180962
],
[
9.43558397,
1.57589232,
19.32170524
],
[
7.26333536,
17.13380466,
20.28609822
],
[
8.74329807,
17.07270245,
23.27791207
],
[
9.68720913,
2.65581263,
23.54130653
],
[
10.33630206,
9.20251968,
2.32920615
],
[
7.51417302,
6.47318466,
4.64778099
],
[
7.80953898,
9.51892563,
5.35263144
],
[
7.72395766,
5.6059872,
8.69720434
],
[
11.14180045,
8.15875227,
10.4239955
],
[
8.42591619,
5.36350312,
12.72230922
],
[
10.90679851,
8.29613691,
16.29080722
],
[
8.04027812,
5.94659799,
17.22921257
],
[
9.71393296,
8.08481224,
18.89581101
],
[
7.56770628,
5.47831717,
20.73269011
],
[
9.62393477,
8.16897531,
23.28928808
],
[
7.95991831,
9.42713613,
-0.0565719
],
[
10.45759504,
14.92399279,
2.26487904
],
[
7.48140594,
12.49789905,
4.56401451
],
[
10.05899737,
14.43579247,
6.62302114
],
[
6.39423733,
12.29670663,
8.37741774
],
[
9.8919777,
14.51750419,
10.82919206
],
[
9.31966657,
11.25560847,
14.47989008
],
[
9.68582243,
14.53059623,
14.55199807
],
[
7.21382523,
12.27860294,
16.73619217
],
[
8.88734311,
14.30610688,
19.93829531
],
[
7.54865207,
11.48049729,
21.29091071
],
[
9.65706136,
14.694401,
24.45819247
],
[
11.76399836,
17.70880099,
25.11450869
],
[
13.96899692,
2.37365296,
2.32206725
],
[
12.89680805,
17.4891054,
4.5874342
],
[
15.39689866,
2.18032302,
5.7695892
],
[
12.33620678,
17.16870465,
8.56251545
],
[
14.40869897,
0.5327786,
10.63590259
],
[
12.0843077,
17.33950031,
12.16301008
],
[
13.83089241,
2.18268358,
14.62010006
],
[
11.85089789,
17.36800862,
17.12030588
],
[
13.27150664,
2.62715905,
20.16440315
],
[
11.64499941,
17.56600521,
21.5271106
],
[
13.92429742,
2.5970165,
23.85739528
],
[
11.86979802,
5.45267785,
25.32130557
],
[
13.60099213,
8.85028767,
2.74025763
],
[
11.60670267,
5.71212165,
3.91350185
],
[
13.91440224,
8.255045,
6.85716667
],
[
12.2210084,
5.4729242,
7.83124082
],
[
11.11019751,
7.52027501,
13.60370612
],
[
14.44249323,
6.73911092,
11.08318782
],
[
14.27930837,
8.35801993,
14.41938922
],
[
11.21450776,
5.20147785,
18.34190457
],
[
13.62769884,
8.91356886,
19.07949636
],
[
12.04159408,
6.89276528,
21.27909815
],
[
14.29980064,
8.49164583,
24.09500754
],
[
11.79109882,
11.84509501,
0.33044359
],
[
14.61379282,
14.81480776,
2.25745767
],
[
11.99800736,
11.61860826,
4.67523235
],
[
14.71789763,
14.47710229,
6.44578135
],
[
9.37078595,
11.95709454,
8.14396556
],
[
14.40719243,
14.10010255,
10.90990267
],
[
11.9969973,
11.08239777,
13.21959241
],
[
14.526996,
14.3777953,
15.16640538
],
[
11.67129525,
12.68799684,
17.43249136
],
[
14.16570213,
14.84050156,
19.3079924
],
[
14.0368936,
14.44719579,
23.45820772
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12286223294170530304290062217062407327220230947160155726100189577791078284186297016538352056231626881098846872635951508674549232377175052282609679626409845 | 1 | CASTEP | PBEsol | null | [
[
-0.13097,
0.59709,
0.5952
],
[
-0.65718,
0.51934,
0.76267
],
[
-0.33455,
0.22975,
-0.30494
],
[
0.47236,
0.18565,
-0.16406
],
[
0.22235,
-0.15331,
-0.47322
],
[
0.29484,
-0.16338,
-0.16653
],
[
-0.32708,
1.03965,
0.38063
],
[
-0.58463,
0.23435,
0.9622
],
[
0.05659,
1.40894,
-0.16097
],
[
0.28486,
-0.49137,
-1.15435
],
[
-0.75469,
0.1014,
-0.32893
],
[
-0.12516,
-0.08285,
0.39076
],
[
0.25871,
0.04289,
0.05406
],
[
-0.2541,
0.48589,
-0.04827
],
[
0.33373,
0.05501,
0.20421
],
[
-0.27541,
0.47385,
-1.19231
],
[
0.12528,
0.28219,
0.59732
],
[
0.02444,
0.06909,
1.28645
],
[
0.55077,
-0.08043,
-0.77364
],
[
0.42293,
0.22623,
0.45957
],
[
0.02808,
-0.02493,
-0.32686
],
[
-0.0507,
0.23467,
-0.04127
],
[
-0.36195,
0.14571,
0.17655
],
[
-0.16278,
-0.6837,
0.07389
],
[
0.63989,
-0.87803,
0.06646
],
[
0.22132,
0.15416,
-0.05115
],
[
-0.13258,
-0.14429,
-0.33351
],
[
-1.7231,
-0.18294,
-0.1165
],
[
-0.8407,
0.06307,
-0.7824
],
[
0.10661,
-0.15557,
-0.49244
],
[
-0.74356,
-0.36141,
-0.36492
],
[
0.03414,
-0.33469,
-0.99251
],
[
-0.00125,
-0.0915,
0.61335
],
[
-0.56939,
0.05863,
0.71948
],
[
1.3982,
0.41432,
-1.14158
],
[
0.60202,
-0.29488,
0.96914
],
[
0.72467,
-0.22582,
0.25399
],
[
-0.10144,
0.77686,
-0.39083
],
[
0.02341,
-0.46931,
-0.29939
],
[
-0.07887,
-0.25943,
0.04732
],
[
0.04612,
-0.04491,
-0.68768
],
[
0.04782,
0.43363,
0.12781
],
[
0.32515,
-0.2311,
0.02649
],
[
-0.36042,
0.27327,
-0.14107
],
[
-0.42093,
0.24719,
-0.3009
],
[
-0.3325,
-0.03858,
0.58102
],
[
0.39466,
0.50329,
0.40956
],
[
-0.02938,
0.61827,
-0.04781
],
[
0.29308,
0.07131,
-0.44265
],
[
-0.03699,
0.0814,
0.18143
],
[
-0.37334,
2.06534,
0.00746
],
[
0.32801,
-0.50968,
-0.36619
],
[
0.28318,
-0.09888,
0.39408
],
[
-0.87889,
-0.15013,
-1.58188
],
[
0.37119,
-0.08468,
-0.54038
],
[
0.08037,
-0.1501,
0.30232
],
[
0.73982,
0.23539,
0.25033
],
[
-0.31101,
-0.09409,
-0.10324
],
[
0.70642,
0.41439,
0.05632
],
[
0.20833,
0.45465,
-0.37601
],
[
0.04306,
-0.4284,
0.07053
],
[
0.22995,
0.63291,
0.0422
],
[
-0.02842,
0.50954,
-0.54525
],
[
-0.41615,
0.60381,
-0.22533
],
[
0.04792,
-0.82055,
-0.36676
],
[
0.70897,
-0.29891,
-0.2316
],
[
0.04687,
-0.3435,
0.01105
],
[
-0.04696,
-0.29408,
0.29165
],
[
0.26733,
-0.16574,
-0.10319
],
[
-0.45136,
-0.96385,
-0.13694
],
[
-0.16653,
-0.23226,
-0.02012
],
[
-0.92934,
-0.08997,
-0.22093
],
[
-0.05377,
-0.06248,
-0.23586
],
[
-0.43667,
-0.39636,
0.1522
],
[
0.17083,
0.20225,
0.28943
],
[
0.77815,
-0.33599,
-0.69875
],
[
0.17584,
0.10588,
0.78073
],
[
0.18581,
0.21732,
0.72183
],
[
0.0432,
0.49471,
-0.42664
],
[
0.60097,
0.80663,
-0.11532
],
[
-0.02767,
0.37203,
0.16728
],
[
0.22873,
0.11651,
-0.01436
],
[
-0.37479,
0.18811,
1.07597
],
[
-0.15344,
0.58929,
0.92908
],
[
-0.28607,
-1.6692,
-0.07485
],
[
-0.46402,
-0.05882,
-1.46617
],
[
-0.35559,
0.94761,
0.26876
],
[
0.2585,
0.44204,
0.42108
],
[
1.11119,
-0.11401,
0.28155
],
[
-0.33947,
0.08422,
0.88434
],
[
1.08429,
0.0272,
-0.17367
],
[
0.19291,
-0.33337,
0.27586
],
[
0.14428,
0.16112,
0.34823
],
[
-1.80372,
-0.1037,
0.36666
],
[
0.19454,
0.2667,
-0.11122
],
[
-0.57409,
-0.08795,
-0.04466
],
[
0.20263,
-0.40003,
0.80964
],
[
-0.03136,
0.44361,
0.25069
],
[
-0.00082,
0.01998,
-0.47502
],
[
-0.23055,
0.30453,
0.05366
],
[
0.44742,
-0.55445,
0.07221
],
[
0.40118,
-0.25011,
-0.54232
],
[
0.125,
-0.08271,
-0.4957
],
[
-0.40731,
-0.16902,
0.22253
],
[
-0.40752,
-0.67268,
-0.04029
],
[
-0.14076,
-0.8402,
-0.34749
],
[
0.46875,
-0.43508,
-0.00829
],
[
0.12332,
0.2862,
-0.00118
],
[
0.10757,
-0.68268,
-0.19358
],
[
-0.01672,
-0.45038,
-0.41861
],
[
0.14625,
-0.12019,
0.17956
],
[
-0.25517,
-0.94423,
0.3599
],
[
0.50582,
0.22362,
-0.86591
],
[
-0.50196,
0.11147,
0.36727
],
[
1.2077,
0.20546,
-0.59502
],
[
-0.09671,
-0.0594,
0.17706
],
[
-0.19055,
-0.13584,
0.43561
],
[
0.48774,
0.39928,
0.20275
],
[
-0.52432,
-0.17709,
0.14462
],
[
0.61081,
0.33518,
0.10697
],
[
0.07886,
0.3455,
-0.08352
],
[
-0.569,
0.74564,
-0.81433
],
[
0.01926,
-0.22822,
-0.9496
],
[
0.05987,
-0.42949,
-0.07912
],
[
-0.24643,
0.33718,
0.48182
],
[
-0.31789,
0.27103,
-0.00636
],
[
0.24969,
-0.59345,
0.60194
],
[
0.90877,
-0.36446,
1.01738
],
[
-0.35051,
-0.32293,
-0.26672
],
[
-0.73445,
-0.16254,
-0.71307
],
[
0.28931,
0.08952,
0.20203
],
[
0.14825,
0.59353,
-0.12418
],
[
-0.68395,
-0.54677,
0.48261
],
[
0.24345,
-0.14675,
0.25844
],
[
-0.42393,
-0.20112,
-0.41796
],
[
0.02699,
-0.54041,
0.03906
],
[
-0.45056,
0.02744,
0.57663
],
[
-0.23773,
0.28644,
0.18081
],
[
-0.21201,
0.17417,
0.16224
],
[
0.26818,
-0.3434,
-0.25138
],
[
0.21466,
0.91299,
0.09811
],
[
-0.08613,
-0.51944,
-0.37116
],
[
0.04004,
0.96287,
-0.13804
],
[
-0.11636,
0.39686,
0.01927
],
[
-0.71694,
0.10535,
0.46247
],
[
0.55599,
-0.37541,
0.524
],
[
0.35758,
-0.3941,
1.14219
],
[
-0.33389,
-0.06079,
0.0543
],
[
0.13406,
0.21913,
-0.121
],
[
-0.38287,
0.28395,
-0.41401
],
[
0.98503,
-0.15552,
-0.71939
],
[
-0.25145,
0.24913,
-0.15091
],
[
0.43135,
-0.08022,
0.31733
],
[
0.23663,
-0.0331,
0.02579
],
[
0.72925,
-0.31667,
-0.39949
],
[
-0.38112,
0.48885,
0.3697
],
[
0.0648,
0.45146,
0.17412
],
[
-0.12355,
-0.19105,
0.28215
],
[
-0.36475,
-0.08435,
0.08598
],
[
0.35898,
-0.32814,
0.4092
],
[
0.18126,
-0.00656,
0.19994
],
[
-0.41253,
-0.22693,
0.2509
],
[
0.16331,
-0.07728,
-0.29909
],
[
-0.16933,
0.54415,
-0.09334
],
[
-0.50459,
0.2157,
0.30905
],
[
0.51499,
-0.19584,
-0.22119
],
[
0.12232,
0.01382,
-0.3118
],
[
-0.14188,
-0.32515,
-0.16205
],
[
-0.41231,
-0.20179,
-0.04212
],
[
0.51266,
-0.09278,
0.2509
],
[
0.0559,
0.03552,
0.0194
],
[
-0.28608,
0.04385,
0.1968
],
[
-0.25709,
0.14258,
0.03191
],
[
0.26431,
0.05177,
-0.03165
],
[
-0.40007,
-0.40851,
0.20172
],
[
0.13118,
0.35838,
-0.00497
],
[
0.73055,
0.21417,
0.57966
],
[
-0.05007,
-0.35189,
-0.18058
],
[
1.03111,
0.25312,
-0.57397
],
[
-0.32492,
0.13147,
-0.08288
],
[
2.21468,
0.29011,
0.52209
],
[
-0.39431,
-0.15383,
0.10117
],
[
-0.7641,
-0.09052,
-0.52619
],
[
-0.39564,
0.16794,
-0.51959
],
[
0.13108,
0.03608,
-0.65781
],
[
0.32517,
0.07806,
0.64102
],
[
0.04603,
0.29502,
0.16837
],
[
-0.26291,
0.11741,
-0.23414
],
[
0.46953,
0.26289,
-0.24592
],
[
-0.52711,
-0.22035,
-0.36952
],
[
-0.42805,
0.5532,
0.91656
],
[
0.14245,
-1.04209,
0.70171
],
[
0.13725,
0.18961,
-0.16196
],
[
0.07272,
-0.02318,
0.0772
],
[
-1.09523,
0.30038,
0.69391
],
[
-0.08736,
-0.26412,
0.77289
],
[
0.74359,
0.09741,
-0.28931
],
[
0.08965,
-0.34338,
0.10878
],
[
0.12643,
-2.23726,
-0.05821
],
[
-0.66907,
0.10723,
0.29559
],
[
-0.14804,
0.16068,
0.11296
],
[
0.15907,
-0.56792,
0.07381
],
[
0.56868,
0.10493,
0.20712
],
[
-0.23857,
-0.42692,
0.68365
],
[
0.06128,
-0.71589,
-0.43853
],
[
0.11314,
-0.08639,
0.4023
],
[
-0.27528,
0.44776,
-0.24143
],
[
-0.43847,
0.27909,
0.09252
],
[
0.57126,
-0.50994,
-0.2088
],
[
0.26382,
0.40639,
-0.37955
],
[
-0.10519,
-0.09716,
-0.05173
],
[
0.11824,
0.18161,
0.8109
],
[
-0.28803,
0.46018,
0.25208
],
[
0.0358,
0.35058,
-0.54783
],
[
-0.42438,
0.73276,
-0.10277
],
[
0.96296,
0.07082,
0.07855
],
[
-0.11529,
-0.36381,
-0.58145
],
[
-0.42594,
0.20292,
0.46326
],
[
0.96559,
-1.0099,
-0.55668
],
[
-0.24067,
-0.03542,
0.14572
],
[
0.5989,
-0.57763,
-0.19635
],
[
0.23528,
-0.01877,
0.70893
],
[
-0.44654,
0.22482,
-0.37149
],
[
-0.62847,
-0.46368,
0.47758
],
[
0.25965,
-1.00248,
-0.62109
],
[
-0.25929,
-0.34304,
-0.75749
],
[
0.2801,
-0.23519,
-0.21401
],
[
-1.12636,
0.17529,
1.0259
],
[
0.2818,
-0.10952,
-0.21891
],
[
-0.27042,
-0.24892,
-0.02843
],
[
0.08151,
0.00203,
0.18797
],
[
-0.24753,
0.14108,
-0.19613
],
[
-0.34675,
-0.64672,
0.51917
],
[
-0.10342,
-0.72686,
0.407
],
[
-0.11807,
0.05526,
-1.14852
],
[
-0.07083,
0.29442,
-0.79509
],
[
-0.75242,
0.37275,
-0.5687
],
[
0.1292,
0.19287,
-0.31643
],
[
-0.28499,
1.15063,
0.46237
],
[
0.29618,
0.37734,
-0.31857
]
]
| null | [
[
-0.013873773710034518,
0.053463148155957096,
0.012940832165415157
],
[
0.053463148155957096,
-0.16352661590191137,
0.024205479355664198
],
[
0.012940832165415157,
0.024205479355664198,
-0.030941006327301113
]
]
| true | null | null | -310,605.816089 | null | 0.71608 | 2.293807 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:06:29 | 7203725578361499375876782221733669992108919445038857024874802154974534035843965860925818493341270410937500087659778398890532478427747957587268912760684413 | PO_7203725578361499375876782 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "6830794917602741578894269978162162720964114931162186492929959783573146137971054869318665608003661694840744551948200358608086935010144292154996568265861043", "id": "MD_6830794917602741578894269"} | MD_6830794917602741578894269 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12646485234069815256030860338830561940408617853343607415372079916229874959720099895474153902556529166956997347595986869849096748658393338534926085409590091 | CO_1264648523406981525603086 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te6 | Te | A | [
52,
52,
52,
52,
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 6 | [
[
0,
7.6206,
0
],
[
4.312856,
0,
0
],
[
0,
-0.082601,
-6.003994
]
]
| [
[
2.156428,
6.16940062,
-2.02739867
],
[
0,
5.17889838,
-3.97659533
],
[
0,
0,
0
],
[
0,
2.35910062,
-2.02739867
],
[
2.156428,
1.36859838,
-3.97659533
],
[
2.156428,
3.8103,
0
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12074830193903743429339855160787226540828280987189385823979410561500481506349052952308762324209261705886819004680947143653399974372413529219921073509008923 | 1 | CASTEP | PBEsol | null | [
[
0,
0.01816,
0.02771
],
[
0,
-0.01815,
-0.02771
],
[
0,
0,
0
],
[
0,
0.01815,
0.02771
],
[
0,
-0.01816,
-0.02771
],
[
0,
0,
0
]
]
| null | [
[
-0.017629237060149208,
0,
0
],
[
0,
-0.01877508231271142,
-0.00044206563323991916
],
[
0,
-0.00044206563323991916,
-0.023260903851749476
]
]
| true | null | null | -3,412.828851 | null | 0.022085 | 0.03313 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:16:03 | 6970194224230627275116428211006133419615484708352198008968169280458595617529280985851870675765394400454400667620459286058040101432138859876232078591380734 | PO_6970194224230627275116428 | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "3287370592821208360005144568530798825038890902917059901490719146671833252202650248016836067700336370751418021358139775165371578278220119455447817558357159", "id": "MD_3287370592821208360005144"} | MD_3287370592821208360005144 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12652481588999187471533817395908706485062173815016404568923896056323691391054085883165099610812415552295810396276794643504596772346805487924368997708833783 | CO_1265248158899918747153381 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
GeTe | GeTe | AB | [
32,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
4.23,
0,
0
],
[
2.303823,
3.547577,
0
],
[
2.303823,
1.250874,
3.319731
]
]
| [
[
0,
0,
0
],
[
4.50719716,
2.44720876,
1.69305949
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12062911000536285910324665753471301014835862019231838299369769223033556277715074481620093057943809710790861253234622432974023037298415625021252221099380898 | 1 | CASTEP | PBEsol | null | [
[
-0.08381,
-0.04551,
-0.03148
],
[
0.08381,
0.04551,
0.03148
]
]
| null | [
[
0.001408395407841548,
-0.0024432270537317873,
-0.0016903240610770364
],
[
-0.0024432270537317873,
0.004581670045796001,
-0.0009177774882108929
],
[
-0.0016903240610770364,
-0.0009177774882108929,
0.005273303776362837
]
]
| true | null | null | -3,106.431357 | null | 0.10043 | 0.10043 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:12:37 | 1527271477152165876486888908218160955114417723638398127440031151507239328864375155428764907068916186273159449999943813897934809170220244359045143505905098 | PO_1527271477152165876486888 | {"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"} | MD_6240288368831179278655173 | null | [
"main_gst_gap_22_pbesol_cryst_rhom_GeTe",
"extended_gst_gap_22_for_efield_pbesol_cryst_rhom_GeTe",
"refitted_gst_gap_22_pbe_cryst_rhom_GeTe"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 12759986060787985579279682016600441499195417474692260690319867494584436433565570962823499933964766433734116804160136978248406159769305005613217107568949820 | CO_1275998606078798557927968 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge3Sb6Te12 | GeSb2Te4 | A4B2C | [
32,
32,
32,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 21 | [
[
4.311045,
0,
0
],
[
-2.140266,
3.707049,
0
],
[
-2.536141,
1.765859,
41.576551
]
]
| [
[
-0.69450793,
2.63126509,
9.77256831
],
[
-1.52681481,
0.78253973,
23.86722698
],
[
0.07859534,
2.79833943,
37.69700145
],
[
-0.45232049,
2.55856179,
3.92977402
],
[
1.43718046,
1.66561943,
13.7644577
],
[
-1.10276754,
0.65627313,
17.64562874
],
[
-1.57413485,
3.85690563,
27.65031894
],
[
-0.19167117,
2.64828123,
31.50517202
],
[
-2.52385178,
1.67584759,
41.45198765
],
[
1.68314109,
1.50494004,
8.50818382
],
[
-0.30998514,
0.27708501,
5.70168347
],
[
1.73428266,
1.63004857,
1.68172991
],
[
-0.84744878,
0.50259679,
12.1245538
],
[
-1.63989397,
3.3338933,
22.13843242
],
[
1.37475134,
2.10888503,
19.24062997
],
[
-0.99877785,
2.84052368,
15.74782549
],
[
0.75318026,
2.215879,
25.80402904
],
[
-2.19608125,
1.4511399,
36.16062316
],
[
-2.06057904,
3.70950337,
33.42783804
],
[
-1.87005309,
1.27141355,
29.75197201
],
[
-2.35864263,
4.13700026,
39.64278404
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5818577942757311569733038276220393621110299084404449361644908931890363939159735371138916614728364848140713562434721808478717316049417396914170833326738265 | 1 | CASTEP | PBEsol | null | [
[
1.05498,
0.51307,
0.96337
],
[
-0.16291,
0.39765,
-1.38038
],
[
-0.27825,
-0.27165,
-0.60361
],
[
0.10976,
0.45708,
0.05053
],
[
-0.68773,
-0.08355,
0.39422
],
[
0.57434,
0.06729,
-0.46515
],
[
-0.12894,
-0.76404,
0.19055
],
[
1.12308,
-0.02378,
1.91204
],
[
0.2999,
0.70228,
-1.27717
],
[
-1.09073,
-0.37949,
-0.83552
],
[
-0.23792,
-0.39371,
-0.41475
],
[
0.29801,
-1.32501,
1.68525
],
[
0.32317,
-0.23325,
-0.60891
],
[
0.3112,
-0.11277,
1.39767
],
[
-0.70365,
-1.10834,
1.1443
],
[
0.50832,
1.2271,
-0.65239
],
[
-0.31871,
0.57959,
0.04302
],
[
0.11567,
0.43162,
0.43608
],
[
-0.28755,
0.21669,
-0.73562
],
[
-0.51255,
-0.17137,
-1.35753
],
[
-0.30948,
0.27459,
0.11401
]
]
| null | [
[
-0.05114346110872184,
0.025401423964418704,
0.03316535441913525
],
[
0.025401423964418704,
0.01372977327710147,
-0.05638780140233568
],
[
0.03316535441913525,
-0.05638780140233568,
-0.004781112581233598
]
]
| true | null | null | -28,733.132354 | null | 1.132783 | 2.217605 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:54:27 | 10465088381370455356511283199457783387426913775924419654910026734538928743607427354448702180303298307648391550444610034701250226989122885376118895040845072 | PO_1046508838137045535651128 | {"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": "MP", "hash": "7182491091410166520284783783500098988237319481259654963451915668365534132365576734298957750967783903583603180821224072015793424986033468536885426859571891", "id": "MD_7182491091410166520284783"} | MD_7182491091410166520284783 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12768611845482247272719983226829025780925036423253872315969234224161218300536755560910896615839512940284270436146956076998832015833606655709912005860906772 | CO_1276861184548224727271998 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge72Sb48Te144 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 264 | [
[
16.967147,
0,
0
],
[
0,
17.996368,
0
],
[
0,
0,
25.450674
]
]
| [
[
2.03551469,
2.819347,
5.5034792
],
[
15.79940007,
4.11749701,
25.16219061
],
[
16.32879203,
4.14963853,
3.39463635
],
[
1.14691127,
0.95474332,
13.83239042
],
[
3.93220419,
1.09761648,
19.9566879
],
[
16.655206,
3.67944742,
16.33500609
],
[
16.08909714,
10.12830192,
24.76951216
],
[
-0.03223758,
11.10269727,
7.86112783
],
[
1.46752248,
6.60364126,
18.98510843
],
[
16.60839364,
9.09372672,
21.71728918
],
[
3.92738552,
15.57270714,
4.40930382
],
[
1.42028594,
12.97989842,
9.72119034
],
[
1.14300882,
12.86529754,
14.86131027
],
[
15.69829285,
15.28890442,
11.58379792
],
[
15.66980501,
16.4226936,
17.15189638
],
[
0.14459403,
14.61099923,
21.95090092
],
[
5.41355489,
1.64929514,
1.72413046
],
[
5.83456071,
1.035565,
5.55529677
],
[
3.38777934,
4.40421515,
4.26426043
],
[
4.07844403,
3.61980746,
8.37999072
],
[
4.41773606,
1.25330306,
12.8516996
],
[
6.42824118,
0.12300518,
18.5821988
],
[
5.1055333,
3.85212257,
-0.04550581
],
[
4.56570655,
4.7299854,
21.6481906
],
[
5.25542108,
13.55479239,
23.47280032
],
[
3.4017942,
9.84374335,
8.2034394
],
[
5.22727258,
7.29842704,
18.83298975
],
[
2.81807345,
9.91230951,
16.55759769
],
[
0.23007451,
6.40658103,
23.61830182
],
[
3.36887794,
10.19400666,
21.59479509
],
[
5.41343612,
12.64959308,
1.39110839
],
[
16.80619664,
16.75209912,
3.97386824
],
[
3.23655116,
11.15440084,
4.76291548
],
[
5.57464098,
13.12320349,
14.60199335
],
[
5.47309261,
12.95549534,
18.98080726
],
[
9.42491082,
1.53939132,
1.16441924
],
[
7.51848218,
4.47756834,
3.72541876
],
[
7.63363821,
4.04113842,
8.22817745
],
[
8.01300665,
4.28522316,
12.18618992
],
[
8.98503753,
1.24761621,
19.363789
],
[
7.77914846,
4.0848516,
16.52430821
],
[
8.05939483,
5.02197647,
20.65759947
],
[
7.19094837,
10.6045938,
25.22790425
],
[
9.51127359,
7.27269224,
6.21250952
],
[
8.05808835,
10.07620244,
7.84349052
],
[
9.54519092,
7.08153482,
15.1004957
],
[
9.9152953,
7.30017269,
18.95810526
],
[
9.39452266,
7.58393942,
23.36829985
],
[
6.81595746,
16.4330955,
0.06894588
],
[
9.95342048,
13.14119986,
5.79537298
],
[
8.3763072,
16.21400771,
8.23777236
],
[
9.18903354,
13.00379759,
19.24060774
],
[
10.0753973,
13.09079204,
24.14340013
],
[
14.55370608,
1.35879777,
1.57674561
],
[
11.40540105,
3.79638782,
3.33482726
],
[
16.13300812,
17.55849837,
7.14397874
],
[
11.67840244,
3.43437288,
12.55311229
],
[
13.49069735,
18.07580397,
18.55629002
],
[
12.00929575,
3.52190721,
16.71740247
],
[
14.44650764,
7.59126394,
2.18226804
],
[
12.94910602,
10.15939965,
24.71680382
],
[
13.58240478,
6.78286709,
9.96167376
],
[
11.72200801,
9.86100187,
7.95661876
],
[
11.5522008,
9.3688192,
12.45578891
],
[
12.2348061,
11.12659645,
17.84250042
],
[
11.24139661,
15.34120186,
24.76750156
],
[
11.86130829,
16.05319217,
2.8301404
],
[
12.94869881,
0.13581859,
9.05893835
],
[
11.54780631,
15.47900005,
12.5139946
],
[
14.21799411,
11.99139391,
19.83190325
],
[
11.91190432,
15.25359554,
22.0975986
],
[
15.80550825,
6.79244116,
0.2153127
],
[
16.27079832,
3.9456317,
6.50623575
],
[
15.62440092,
4.31147986,
12.2571973
],
[
0.70980363,
17.67459294,
22.2523896
],
[
1.43056803,
6.02613781,
1.42791006
],
[
1.27489446,
7.04860146,
14.20620992
],
[
16.07370794,
9.76945434,
16.8489061
],
[
16.60479661,
15.52940788,
0.21022257
],
[
0.90462041,
13.64430633,
19.25440201
],
[
1.31800798,
12.09179565,
24.82871043
],
[
1.90317094,
3.08923853,
24.6632047
],
[
6.01997769,
1.26476675,
9.56718831
],
[
3.91041837,
3.60564431,
11.41310025
],
[
3.63293765,
4.13020245,
16.20719281
],
[
1.17572148,
8.34092065,
7.019754
],
[
5.63838655,
7.10669374,
14.10789396
],
[
3.17994876,
9.69050428,
12.19010933
],
[
5.30021435,
13.15869233,
4.6370619
],
[
5.94532224,
13.01340765,
10.44709447
],
[
2.21672382,
16.01250238,
12.19430869
],
[
3.18200178,
16.1704925,
15.98640821
],
[
12.18500752,
0.31817579,
5.40160015
],
[
10.06710036,
1.06477311,
10.35050916
],
[
9.52121634,
0.48185275,
14.50701143
],
[
10.04129333,
0.38859557,
24.19789002
],
[
9.11086589,
7.78195346,
1.67821744
],
[
6.96172222,
10.67960266,
2.92359527
],
[
9.61185484,
7.02221879,
9.98307778
],
[
7.51218737,
10.3147083,
12.74210899
],
[
7.53629768,
9.86953215,
17.61280808
],
[
7.52582895,
16.41200375,
4.21213745
],
[
9.9355371,
13.0677027,
10.26659829
],
[
12.30710311,
4.3197042,
25.23859353
],
[
12.21899271,
2.45733206,
7.53434118
],
[
14.4710082,
1.10994399,
15.80260344
],
[
13.88309656,
0.38470836,
22.55581254
],
[
12.13780492,
3.03832681,
21.0686024
],
[
13.9009969,
6.97990933,
6.19678101
],
[
11.84990637,
10.06720425,
4.09626053
],
[
14.13149559,
7.16836729,
14.47759045
],
[
14.08079776,
6.51549505,
19.21541157
],
[
11.84780244,
9.29134483,
21.60739317
],
[
14.25739182,
13.40529656,
6.08367821
],
[
13.75450255,
12.48910147,
10.63810177
],
[
14.12599823,
12.81859697,
14.50988736
],
[
10.96299966,
16.07910694,
16.54018943
],
[
14.50750454,
12.2877941,
23.72779062
],
[
6.28257822,
10.38179876,
21.67481201
],
[
13.25609261,
15.85559205,
15.03389129
],
[
4.30224069,
7.32605147,
7.29978777
],
[
5.77230825,
15.53309713,
18.11540799
],
[
3.43418449,
16.35319162,
20.49110116
],
[
16.30249295,
1.11264345,
24.79890769
],
[
1.5591281,
3.42508675,
2.28015133
],
[
16.20549177,
1.43915155,
4.71972569
],
[
2.11670249,
5.02318223,
7.32070822
],
[
0.66244832,
2.28978588,
8.65613054
],
[
1.00907017,
4.98983496,
10.36549961
],
[
15.37079297,
1.16683051,
12.95029551
],
[
1.2727566,
4.09473161,
14.20928945
],
[
16.74129731,
1.36216309,
17.48458759
],
[
2.41106552,
3.6839825,
18.75750305
],
[
15.53330431,
17.55110186,
20.22559973
],
[
1.2152719,
2.58525025,
21.73960942
],
[
1.30336533,
10.45020296,
1.64777844
],
[
16.56300653,
6.79987366,
3.83546747
],
[
16.82650632,
13.49900365,
4.17856801
],
[
16.07650752,
6.70544672,
8.23118063
],
[
1.7250159,
8.64133402,
9.87117116
],
[
15.78399391,
7.42652519,
12.39139871
],
[
1.12821347,
9.98749834,
14.52559043
],
[
16.00319248,
6.90815781,
16.89889123
],
[
1.15244256,
9.46432592,
19.09790581
],
[
16.37439972,
5.89555617,
20.64319439
],
[
1.45808874,
8.95366099,
23.41120969
],
[
15.62129593,
12.90569939,
0.92945861
],
[
1.77116654,
16.75830786,
1.99729254
],
[
14.2367937,
16.06760726,
5.64773362
],
[
1.64009533,
12.80029466,
6.36269395
],
[
15.7307001,
13.54179901,
8.72449105
],
[
2.46744735,
15.18290581,
9.27923939
],
[
16.22680251,
12.75539373,
12.46080269
],
[
0.58463698,
15.87659381,
14.76070375
],
[
15.92529631,
12.75379205,
16.5692032
],
[
1.12388685,
16.4975045,
18.09990853
],
[
16.46279856,
11.8794925,
21.60780038
],
[
1.97071716,
15.1640996,
24.03739807
],
[
3.2566742,
0.80002854,
-0.02504346
],
[
4.82145236,
5.37256372,
2.35917568
],
[
3.68962489,
0.82871475,
3.86277605
],
[
5.58500791,
3.99110852,
5.87294663
],
[
3.79597496,
1.12714852,
7.70844924
],
[
6.00316325,
5.31562321,
10.53288869
],
[
2.45170184,
0.93710687,
11.20079073
],
[
5.81404743,
4.122518,
14.05521107
],
[
3.38762664,
1.10413117,
15.48128868
],
[
5.78284484,
4.44611069,
19.02358984
],
[
3.93722646,
1.99174803,
22.7791931
],
[
6.93138496,
5.55625265,
23.17390761
],
[
3.31086726,
5.69565251,
24.38179659
],
[
4.23077507,
9.9069106,
2.2126816
],
[
3.27968165,
7.32468374,
4.07612905
],
[
5.60682766,
10.34510417,
6.49737892
],
[
0.31708204,
10.14829589,
4.75606925
],
[
5.56157628,
9.99154752,
10.43729596
],
[
3.33034555,
6.84005955,
12.21759605
],
[
5.64286588,
10.26950142,
14.54948861
],
[
3.40890344,
6.76046161,
16.66349794
],
[
4.81690516,
10.24049128,
18.77529307
],
[
3.23254691,
6.80566849,
20.74280832
],
[
4.84306851,
16.49980803,
23.95860279
],
[
5.34383688,
16.78679611,
2.17445469
],
[
2.64519518,
13.03779273,
2.86442246
],
[
5.72695506,
15.98129668,
6.41186465
],
[
4.17308677,
12.86430774,
8.01540982
],
[
5.96154284,
16.40559705,
9.59332616
],
[
3.40573058,
13.49149917,
12.71278982
],
[
5.48636092,
16.79039539,
13.43009161
],
[
3.04394011,
12.88860284,
17.05630365
],
[
6.40973002,
16.74500855,
21.60718956
],
[
3.31604224,
13.26640059,
21.14100957
],
[
4.38500644,
10.92260762,
24.5502037
],
[
7.08571813,
1.11723252,
24.86640288
],
[
9.06249256,
4.47222342,
1.37120596
],
[
7.89902135,
1.51151495,
3.94826486
],
[
9.57946456,
4.49426897,
5.82316511
],
[
8.207009,
1.08847433,
7.67986813
],
[
10.05810777,
4.08109036,
10.20999599
],
[
7.50999861,
1.44471243,
12.38849733
],
[
9.47243579,
3.93100065,
14.52419064
],
[
7.49671333,
1.23811413,
16.26450773
],
[
9.76632375,
4.02850497,
18.79908945
],
[
6.70000397,
1.57048905,
21.08690144
],
[
10.06479283,
3.91089871,
22.88649314
],
[
6.85060437,
7.8892838,
0.43736983
],
[
9.90918713,
11.549997,
1.31821766
],
[
7.55044828,
7.28530769,
4.45106838
],
[
9.16056267,
10.57999276,
5.50681323
],
[
7.4944567,
7.03668787,
8.17630898
],
[
10.00359233,
9.95730043,
10.16680619
],
[
7.96173193,
7.36019058,
12.52918866
],
[
9.97238975,
9.81052206,
14.62670595
],
[
7.32985841,
7.03566207,
16.99041185
],
[
10.2024982,
9.91884219,
19.33370631
],
[
7.56127332,
7.97638622,
20.80439895
],
[
9.16214061,
10.44350831,
23.39749178
],
[
7.5792585,
13.47800189,
25.37869949
],
[
9.70739685,
16.28860266,
1.44600549
],
[
8.28665279,
13.58020326,
3.38163105
],
[
10.06430078,
16.02040279,
5.73441861
],
[
7.94754739,
13.05440338,
8.1772252
],
[
9.3666626,
16.25280788,
11.10048962
],
[
7.84070527,
13.28090567,
13.02601126
],
[
8.37099648,
16.00269436,
15.16340977
],
[
7.40770368,
12.74470388,
17.33078916
],
[
8.68242846,
15.83590402,
19.05779555
],
[
7.18461963,
13.03579514,
21.3912915
],
[
8.72050274,
16.08610753,
23.36488946
],
[
12.72010043,
1.50642198,
24.94731057
],
[
13.97709455,
4.0239159,
2.12513128
],
[
11.9006042,
1.29989566,
2.73719454
],
[
13.67229672,
3.71716781,
5.30010286
],
[
15.78660685,
17.88180312,
9.73228684
],
[
13.61949496,
3.83340635,
9.96192827
],
[
12.35160794,
0.76482764,
12.41690028
],
[
14.02680829,
3.61419259,
14.64688834
],
[
11.0421005,
0.84894267,
17.61960341
],
[
13.98970114,
3.25214166,
18.83540756
],
[
11.22339446,
0.35888357,
21.29389177
],
[
14.43110147,
3.508104,
22.93059916
],
[
11.70320841,
7.66256555,
25.13559466
],
[
13.66579831,
10.19740797,
1.91577403
],
[
12.17060241,
7.0612709,
3.72552056
],
[
13.94300755,
9.98789426,
6.35355716
],
[
11.61009271,
6.99304667,
7.9034523
],
[
13.74169236,
9.62240602,
9.83067914
],
[
11.63849571,
6.52163181,
12.28000111
],
[
13.35699623,
10.26869159,
15.44649761
],
[
11.77379174,
6.60108578,
16.88970353
],
[
14.25109701,
9.15117112,
19.72559579
],
[
11.23279426,
6.56633479,
21.39449828
],
[
14.3260918,
7.87315905,
23.45259249
],
[
12.61510773,
13.06289767,
0.43721713
],
[
14.49070706,
16.78159516,
1.82242096
],
[
11.9664028,
12.98650308,
3.97844936
],
[
1.43867833,
16.58190746,
6.29000683
],
[
11.98830738,
13.35299912,
8.12820721
],
[
13.14660361,
15.4193061,
10.54100745
],
[
11.37019422,
12.71130262,
12.94350018
],
[
10.5948974,
12.96339575,
16.40769322
],
[
13.19840431,
15.08500557,
18.88378929
],
[
12.30179239,
12.36219108,
21.61541013
],
[
14.66229582,
15.2438955,
22.95360657
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 257274034807271871261197346214195614239304003490675344942523489903318107360069378018234291812014171886316527849088281150716751282435620517153399698708773 | 1 | CASTEP | PBEsol | null | [
[
-0.34836,
-1.25615,
0.4833
],
[
0.41807,
0.38341,
0.39647
],
[
-0.602,
-0.14213,
1.10751
],
[
-0.28306,
-0.05415,
-0.33238
],
[
0.33406,
0.12638,
-0.23425
],
[
-0.46809,
1.20344,
0.34571
],
[
0.50436,
-0.50032,
0.55515
],
[
0.28717,
-0.12587,
-0.25805
],
[
-1.08195,
-0.37079,
-1.42832
],
[
-1.4016,
-0.53258,
-1.29856
],
[
-0.90482,
0.16821,
-0.28305
],
[
-0.55509,
-1.47431,
0.42402
],
[
0.23405,
0.49272,
-0.20331
],
[
0.52503,
0.65878,
-0.02749
],
[
-1.59018,
-0.16679,
-0.4819
],
[
0.39841,
0.4355,
-0.42255
],
[
0.208,
-0.02144,
0.19169
],
[
-0.58842,
0.34789,
0.91625
],
[
0.40843,
0.96335,
0.524
],
[
0.62262,
0.40116,
0.29304
],
[
1.01889,
-0.40244,
0.96529
],
[
-0.33684,
0.51913,
-0.03148
],
[
0.42021,
0.28139,
-0.11278
],
[
0.59562,
-0.49692,
0.25462
],
[
0.16528,
-0.0773,
0.12045
],
[
0.2736,
0.02011,
-0.30044
],
[
0.10583,
-0.12853,
0.55152
],
[
0.73741,
0.29058,
1.10156
],
[
0.3698,
-0.40948,
-0.47924
],
[
-0.00031,
0.49296,
-0.33891
],
[
-0.6395,
-0.44128,
0.72305
],
[
0.07925,
-0.29354,
-0.03406
],
[
-0.23916,
-0.63216,
-0.18152
],
[
-0.33434,
0.11522,
-0.04074
],
[
-1.31395,
0.07821,
1.36383
],
[
-0.70392,
0.30986,
0.69336
],
[
0.01878,
0.35834,
0.38779
],
[
0.13003,
0.15467,
-0.42256
],
[
-0.20204,
-0.2162,
0.17191
],
[
-0.03047,
-0.04387,
-0.11203
],
[
-0.64119,
-0.34876,
0.49059
],
[
-0.53435,
0.11158,
0.04794
],
[
-0.10024,
-0.06561,
0.56466
],
[
-0.54545,
-0.28213,
-0.83848
],
[
-0.76587,
0.12956,
0.41069
],
[
0.15127,
-0.11171,
-0.10217
],
[
-0.13694,
-1.23575,
-0.26546
],
[
-0.02374,
0.02191,
0.2405
],
[
1.93353,
-0.22014,
-0.09599
],
[
0.06485,
0.39721,
0.1874
],
[
-0.05661,
-0.08032,
-0.05916
],
[
0.80373,
0.47685,
-0.15278
],
[
0.08206,
-0.12533,
0.20256
],
[
0.64876,
0.09246,
-0.16149
],
[
-0.64145,
1.41706,
0.30534
],
[
-0.08298,
0.30814,
-0.7109
],
[
0.45518,
0.27362,
-0.08188
],
[
-0.17159,
-0.14397,
-0.30764
],
[
-0.24423,
0.58935,
0.52367
],
[
-0.35516,
-0.24424,
0.34695
],
[
-0.70845,
-0.67321,
-0.12154
],
[
-0.14972,
-0.53222,
0.33384
],
[
0.20997,
0.25536,
0.02853
],
[
0.58483,
0.03374,
-0.19666
],
[
0.08551,
0.70803,
0.14858
],
[
0.26904,
0.12269,
-0.05952
],
[
0.87742,
-0.05395,
1.05382
],
[
0.18173,
0.31974,
0.2488
],
[
-0.00194,
-0.00269,
1.56433
],
[
0.06041,
0.57273,
-0.98958
],
[
0.40073,
-0.12058,
-0.53732
],
[
0.01963,
-0.14021,
-0.22433
],
[
0.39048,
-0.1346,
0.31843
],
[
0.53049,
-0.1856,
-0.78163
],
[
0.31026,
0.06045,
0.08307
],
[
0.06162,
1.44635,
-0.23361
],
[
-0.58148,
-0.19343,
0.6009
],
[
-0.35741,
0.19069,
0.3762
],
[
-0.10254,
0.88908,
0.22241
],
[
0.52626,
0.13332,
-0.15498
],
[
-0.11315,
0.03602,
-0.02759
],
[
-1.50957,
0.93048,
-0.10847
],
[
0.17131,
-0.12103,
0.24535
],
[
-0.50277,
0.41864,
-0.39179
],
[
-0.05943,
-1.38017,
-0.0653
],
[
0.22563,
0.28904,
-1.40932
],
[
-0.25291,
-0.72848,
0.91538
],
[
0.38327,
0.51251,
-0.14078
],
[
0.67199,
-0.34101,
-0.46115
],
[
-0.17241,
-0.19091,
0.07741
],
[
0.14242,
-0.0021,
-0.3637
],
[
0.78261,
-0.12901,
0.04303
],
[
-0.29082,
-0.34066,
0.53194
],
[
0.17216,
-0.3269,
-0.0805
],
[
0.36947,
0.20181,
-0.50909
],
[
0.23305,
0.66586,
-0.29869
],
[
1.65289,
-0.19382,
1.35485
],
[
-0.02257,
0.28342,
-0.00854
],
[
0.09194,
0.05164,
0.66459
],
[
2.32359,
0.38577,
-1.3606
],
[
-0.15042,
-0.08638,
-0.11348
],
[
0.44011,
0.1204,
-0.42633
],
[
0.09888,
0.0605,
0.03633
],
[
-0.94966,
0.75067,
-1.06343
],
[
-0.18631,
-0.08026,
-0.01029
],
[
-0.48892,
-1.65033,
0.35143
],
[
0.85967,
-0.13314,
-0.02238
],
[
-0.49414,
0.6657,
-0.04564
],
[
0.51339,
0.00352,
-1.07956
],
[
-0.0954,
-0.40827,
0.28722
],
[
-1.41212,
-0.38163,
1.23678
],
[
-0.96666,
-1.68797,
-0.61369
],
[
0.4935,
0.13996,
0.47282
],
[
-0.13377,
-1.25605,
-0.52842
],
[
-0.35877,
-0.24703,
-0.16201
],
[
-0.98245,
1.01937,
-0.66475
],
[
-0.53639,
-1.08146,
1.06688
],
[
-0.2476,
0.43951,
-0.25247
],
[
-0.15572,
-0.21119,
0.30403
],
[
0.97944,
0.10467,
-0.81543
],
[
0.03078,
0.28061,
-0.22279
],
[
-0.23512,
0.28343,
-0.34233
],
[
-0.11488,
1.15627,
-0.09221
],
[
0.48499,
-0.56912,
-0.093
],
[
0.33773,
-1.19303,
-0.55741
],
[
-0.01679,
-0.45159,
-0.14569
],
[
0.24958,
0.38805,
-0.02784
],
[
-0.28554,
0.49362,
-0.23502
],
[
0.08346,
-0.25423,
0.30687
],
[
0.68569,
-0.43558,
-0.56508
],
[
0.19407,
-0.72263,
-0.63204
],
[
0.51869,
-0.3153,
-0.18723
],
[
-0.62706,
-0.4971,
0.11026
],
[
0.63678,
-0.21194,
0.51486
],
[
-0.36477,
-0.10339,
-0.3108
],
[
-0.58286,
-0.61735,
-0.13741
],
[
-0.40109,
0.80285,
0.24086
],
[
-0.51163,
0.21698,
-0.23039
],
[
-0.65743,
-0.33138,
0.28085
],
[
-0.93425,
0.04727,
1.24722
],
[
0.91508,
-0.26046,
-1.07006
],
[
-0.68029,
0.31161,
-0.57732
],
[
0.18276,
-0.78466,
-0.6151
],
[
0.31706,
0.36133,
-0.14115
],
[
0.75325,
-0.20803,
1.20127
],
[
1.37258,
-0.34838,
1.42745
],
[
1.0978,
0.22707,
0.403
],
[
-0.58945,
-0.49403,
-0.05333
],
[
-0.02862,
1.19231,
0.06666
],
[
-0.40607,
0.48248,
0.6559
],
[
0.29923,
0.43122,
0.34077
],
[
0.7283,
1.23234,
-0.12486
],
[
0.2061,
-0.52219,
-0.19697
],
[
-0.36081,
0.23009,
-0.65408
],
[
0.77588,
0.77188,
1.52789
],
[
1.22328,
-0.68244,
1.38499
],
[
0.46238,
0.10985,
-0.16037
],
[
-0.06749,
-0.43489,
-0.41309
],
[
0.15118,
-0.82776,
0.86981
],
[
1.32812,
-0.06948,
-1.16522
],
[
-0.61399,
0.4446,
0.56357
],
[
0.3935,
-0.22882,
0.60864
],
[
-0.55661,
-0.75839,
-0.34344
],
[
-0.13065,
0.09587,
-0.70045
],
[
-1.26448,
-0.50587,
-0.15838
],
[
0.19874,
0.55393,
0.38916
],
[
0.25475,
-0.15843,
0.45552
],
[
0.4223,
-0.05935,
0.5463
],
[
0.76531,
0.0229,
-0.87804
],
[
-0.90805,
-0.45883,
0.43236
],
[
-0.05474,
0.19692,
-0.19923
],
[
-0.10975,
-0.67158,
0.27033
],
[
-0.18468,
-0.29967,
0.32237
],
[
0.25839,
-0.06725,
-0.1373
],
[
-0.05809,
-0.30709,
0.13414
],
[
-0.06174,
0.32088,
-0.30433
],
[
0.46291,
-0.02927,
-0.0399
],
[
-2.03924,
0.14279,
1.98443
],
[
-0.20861,
2.02025,
-0.39759
],
[
0.46923,
-0.57446,
0.37404
],
[
0.8131,
1.35071,
1.56091
],
[
-1.0681,
-0.43298,
-0.86496
],
[
-0.40265,
-0.1867,
0.52585
],
[
0.08284,
0.54199,
-0.30059
],
[
0.50691,
0.33688,
0.15919
],
[
0.26052,
0.37556,
0.49221
],
[
-0.30888,
-0.27101,
0.6654
],
[
0.33131,
-1.11544,
0.04993
],
[
-0.56289,
-0.40848,
-0.09585
],
[
-0.19142,
-0.16568,
-0.532
],
[
0.2857,
-0.66346,
-0.6713
],
[
-0.32621,
-0.89408,
-0.059
],
[
0.37847,
0.52452,
-0.21274
],
[
0.16609,
0.52659,
0.08322
],
[
0.67784,
-0.10851,
0.09444
],
[
0.54011,
-0.05495,
-1.10261
],
[
0.06652,
-0.13389,
0.14531
],
[
0.05789,
-0.04819,
0.24909
],
[
-0.47417,
-0.24259,
-0.43035
],
[
0.56712,
-0.03806,
-0.35749
],
[
1.47902,
0.04273,
-0.19226
],
[
-0.51582,
0.75118,
0.38695
],
[
0.15686,
-0.57504,
-0.38479
],
[
-0.02342,
0.66364,
0.56406
],
[
-0.29655,
-0.49001,
0.95004
],
[
-1.34753,
-0.04225,
-1.14623
],
[
0.08193,
-0.49301,
0.2718
],
[
-0.51248,
0.05538,
-1.25765
],
[
0.26537,
-0.77513,
-0.30331
],
[
-0.25262,
0.15994,
-0.78689
],
[
-0.73229,
0.34166,
0.97917
],
[
0.17126,
-0.44673,
0.13853
],
[
-0.67275,
0.01154,
0.36977
],
[
0.6029,
-0.20258,
-1.03165
],
[
-0.1544,
1.03137,
-0.41875
],
[
-0.01028,
-0.6653,
-0.49581
],
[
0.12602,
-0.71278,
-0.76449
],
[
-0.5568,
0.69351,
-0.67522
],
[
-0.8487,
0.22382,
-0.2015
],
[
-0.35237,
-0.17112,
0.19025
],
[
0.72032,
0.65344,
0.15488
],
[
-0.37137,
0.14093,
0.03465
],
[
-0.28868,
-0.3023,
-0.45545
],
[
-0.2479,
0.01462,
-0.42312
],
[
-0.11652,
-0.18145,
-0.35977
],
[
0.4802,
0.22435,
-1.65484
],
[
0.11347,
0.12727,
0.31239
],
[
-0.0487,
0.57294,
-0.25617
],
[
0.04473,
-0.94161,
-0.84912
],
[
-0.38597,
-0.44586,
0.73957
],
[
0.37336,
1.43162,
-0.5248
],
[
-0.50505,
-1.14831,
0.15904
],
[
-0.83994,
0.14956,
0.84422
],
[
-0.48916,
0.19196,
0.45161
],
[
0.18231,
0.16732,
0.49239
],
[
-0.55965,
-0.16765,
-0.29751
],
[
-0.3776,
1.96398,
0.32338
],
[
0.2037,
0.15458,
-0.74124
],
[
-0.03158,
-0.03612,
-0.74301
],
[
-0.19547,
-0.73112,
-0.46475
],
[
0.03128,
0.56569,
-0.53992
],
[
-0.98857,
-0.54538,
0.30731
],
[
1.27424,
0.03269,
-0.29155
],
[
-0.40672,
-0.20322,
-0.03023
],
[
0.35931,
-0.03778,
-0.89325
],
[
1.08813,
-0.2725,
0.87295
],
[
0.21667,
0.29141,
0.20961
],
[
0.69836,
0.7699,
0.53103
],
[
-0.16441,
-1.33218,
-0.17744
],
[
0.09658,
0.02778,
-0.0511
],
[
-0.23845,
1.77781,
-0.17349
],
[
0.19327,
-0.40609,
-0.53128
],
[
0.23536,
0.35483,
-0.14633
],
[
-0.86107,
0.65902,
-0.0273
],
[
-0.60695,
-1.29522,
0.32224
],
[
0.43259,
0.74292,
0.03662
],
[
0.36236,
-0.19402,
-0.25294
],
[
-0.6036,
-0.71887,
0.13738
],
[
0.75512,
0.28286,
-0.64746
],
[
0.37445,
-0.06599,
-0.21292
],
[
0.42598,
-0.2151,
0.5511
],
[
0.11164,
0.52325,
0.00246
],
[
-0.59097,
0.50827,
0.35751
],
[
-0.2682,
0.48301,
0.42826
]
]
| null | [
[
0.4186208815683607,
0.04333686390520717,
-0.050415569523389436
],
[
0.04333686390520717,
0.07692272151257702,
-0.011877161013280577
],
[
-0.050415569523389436,
-0.011877161013280577,
0.3151567982584166
]
]
| true | null | null | -378,923.50994 | null | 0.88858 | 2.849009 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:48:28 | 6307958704345556057433005802920027430494187079423898615429211566974282463996160466405193835113920208000204198468277104989983627138378568589770417968247774 | PO_6307958704345556057433005 | {"config-type": "iter_5", "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": "3758519058302619601002207778188341461505732984937924090517749521198084983912732474163589051752593591978780903386806182114063816946207187687556628220496148", "id": "MD_3758519058302619601002207"} | MD_3758519058302619601002207 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12771846820985795059790603171835279039072898411590443049722439161567776368841733569623856195756709696806406418654966371541321430472956008706684925892535280 | CO_1277184682098579505979060 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb96Te144 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 240 | [
[
16.782688,
0,
0
],
[
0,
17.80072,
0
],
[
0,
0,
25.173985
]
]
| [
[
0.1141055,
2.70558483,
24.91330839
],
[
2.13673827,
-0.00400516,
6.39716272
],
[
16.36810526,
2.68669827,
4.40023636
],
[
1.9040463,
17.6301001,
10.47731186
],
[
1.56787228,
0.32019935,
14.88139984
],
[
1.82729907,
-0.08499844,
22.48140074
],
[
3.83848605,
5.79301291,
4.57620252
],
[
1.996821,
6.0349247,
10.6141073
],
[
16.96449486,
8.45730008,
8.46998865
],
[
1.73160418,
6.15424293,
18.93660156
],
[
0.20510123,
8.67391704,
16.6848893
],
[
0.25897366,
8.87841171,
21.16699146
],
[
2.06455593,
12.12549445,
1.63336367
],
[
2.00135233,
11.52459554,
6.07699998
],
[
16.93609855,
14.38969263,
4.0694502
],
[
16.8617009,
14.78020483,
8.46281406
],
[
2.27920651,
11.62330054,
14.73219363
],
[
16.25890031,
14.44289898,
12.45560947
],
[
0.12588694,
14.74180867,
16.74470269
],
[
2.58399691,
12.33750102,
23.16359056
],
[
6.13603604,
17.45910638,
1.69415884
],
[
4.14725395,
2.99018275,
24.79569553
],
[
4.21507279,
2.86573791,
4.37617003
],
[
6.45049326,
17.7215068,
10.75440191
],
[
4.26456493,
3.31454747,
8.44770967
],
[
4.41567626,
2.59689364,
13.16390471
],
[
6.06939198,
0.63222817,
18.64700004
],
[
6.63320639,
0.39905654,
22.99348994
],
[
6.14318546,
6.14767446,
2.26799983
],
[
3.87356187,
8.73269502,
4.5808597
],
[
6.23384554,
5.82051503,
10.60731032
],
[
6.22305428,
6.29479741,
15.07569266
],
[
4.2831098,
8.76422009,
12.36830609
],
[
6.01075327,
5.82820494,
19.03948764
],
[
4.132267,
8.83978415,
16.51499008
],
[
4.20770519,
9.03308217,
21.57329958
],
[
6.12787965,
12.56549265,
1.71789791
],
[
5.73719546,
11.94090098,
6.89784811
],
[
4.28374755,
14.95080693,
4.57016076
],
[
5.34073802,
13.53230315,
13.57990482
],
[
5.47236464,
11.12940176,
23.73919372
],
[
10.22260378,
17.70489872,
5.87402214
],
[
7.91607506,
2.61545979,
4.09402001
],
[
8.52557194,
2.61480116,
8.28037819
],
[
8.97677451,
2.51027534,
12.60448842
],
[
9.41844451,
16.13090566,
17.73970445
],
[
10.37839748,
0.07504784,
22.9317885
],
[
10.19840315,
5.86989422,
2.27744007
],
[
8.17365575,
9.06823859,
25.27030067
],
[
8.3931901,
8.86014817,
4.61116918
],
[
10.57599685,
5.7950778,
9.81380114
],
[
8.72214756,
8.72836944,
8.38031891
],
[
8.72855855,
8.53418139,
12.75110171
],
[
8.20641556,
10.17510516,
16.59859288
],
[
10.31450578,
6.07526113,
23.11530685
],
[
10.05219237,
11.92429291,
2.38342255
],
[
9.1563157,
11.90270064,
7.97630163
],
[
8.74884882,
15.00369287,
8.88070221
],
[
10.94090283,
12.44140383,
19.12049752
],
[
6.90953335,
14.61259325,
20.8843883
],
[
14.68629531,
-0.17140313,
1.93937863
],
[
12.13079541,
2.96634758,
24.76070369
],
[
12.14690679,
3.38496711,
3.71515153
],
[
14.07020283,
0.50894039,
10.76230655
],
[
16.39730714,
3.05611661,
12.62571009
],
[
14.70809602,
2.44984189,
20.01100207
],
[
14.24259461,
17.53529346,
22.65560471
],
[
9.98074847,
2.98258184,
19.57720396
],
[
15.37159959,
6.17727706,
1.82566774
],
[
12.6220079,
9.11861463,
0.37745873
],
[
14.71840059,
11.4913082,
6.20833266
],
[
14.71749433,
5.89442362,
10.14169229
],
[
12.73480435,
8.3390855,
12.57030215
],
[
12.66230314,
8.40015977,
17.23400944
],
[
14.98230836,
6.10274544,
23.44460775
],
[
12.5301059,
8.74476391,
21.10720325
],
[
14.36210413,
11.81869904,
1.9483154
],
[
12.12079293,
14.93300621,
25.17939741
],
[
12.42779864,
14.52339384,
3.9732604
],
[
14.65989614,
11.63460399,
10.45050157
],
[
12.28279621,
14.30109845,
8.03853172
],
[
14.97369884,
11.28830879,
14.86110961
],
[
12.11950066,
14.87830459,
12.6854983
],
[
14.91940685,
11.66169669,
19.29850277
],
[
15.5457032,
12.04729589,
23.84719012
],
[
0.17793006,
11.75979646,
16.95379781
],
[
0.03917079,
11.80629194,
21.07201001
],
[
6.27706097,
3.43829807,
6.39081888
],
[
1.96671286,
5.46289856,
2.33055718
],
[
4.25964761,
6.22008779,
8.58070383
],
[
6.30193291,
9.40153927,
14.56919208
],
[
7.04743669,
8.83805748,
22.54400844
],
[
7.72005326,
18.07419246,
15.70370806
],
[
10.63359503,
9.00253613,
23.24490253
],
[
12.68509403,
17.23860886,
17.39879834
],
[
12.43550189,
11.79450786,
4.08684542
],
[
3.09570106,
0.04637088,
17.62460899
],
[
0.67221379,
14.16079317,
24.80860978
],
[
2.72045694,
12.17900341,
18.44009506
],
[
6.93348224,
12.08049423,
9.72292305
],
[
5.34592387,
16.26439326,
15.56019117
],
[
12.13150028,
0.19146454,
3.46456969
],
[
10.71809586,
5.04828419,
14.87560982
],
[
10.31319673,
5.9657867,
19.08220789
],
[
9.3774444,
11.263993,
14.20119877
],
[
14.22470426,
3.71709295,
14.6729089
],
[
11.68900793,
14.75619166,
16.51811165
],
[
16.75170716,
17.45860796,
24.65530021
],
[
1.70701754,
2.44608594,
2.15106667
],
[
0.04346716,
17.5658039,
4.11964712
],
[
2.18906669,
2.93517852,
6.36254849
],
[
16.46480711,
0.0221441,
8.25520421
],
[
2.18649894,
3.14572544,
11.02899974
],
[
16.3889997,
0.03273552,
12.3291102
],
[
1.72925461,
3.2535622,
14.88499972
],
[
15.90270454,
-0.15920964,
16.40470285
],
[
1.60031321,
3.30335081,
19.02030506
],
[
16.48429181,
17.72179161,
20.51800613
],
[
2.05383179,
3.04673563,
22.57300887
],
[
0.6071473,
6.07834066,
24.86019128
],
[
1.98418364,
8.32824486,
2.18943182
],
[
16.50879453,
5.55743819,
4.45234651
],
[
1.18504238,
8.82680742,
5.67698536
],
[
0.29574453,
5.66879949,
8.06284979
],
[
1.96436328,
9.17141156,
10.8116979
],
[
16.53440491,
5.92043047,
12.52549245
],
[
2.2149456,
8.62802678,
14.41150224
],
[
0.47795417,
5.81718629,
16.30289925
],
[
2.25564362,
9.07870541,
19.01889532
],
[
0.14649608,
5.81766691,
21.32140868
],
[
3.60062501,
9.00070266,
24.48270737
],
[
0.82340902,
10.30389337,
24.77648778
],
[
2.51191526,
15.33610351,
1.84459858
],
[
0.06971529,
11.53960155,
3.71369144
],
[
1.92067795,
14.57070815,
6.16704732
],
[
0.03628417,
11.77410824,
8.26869746
],
[
2.00996185,
14.8610913,
10.61649882
],
[
0.04175533,
11.57680506,
12.66840517
],
[
1.95657612,
15.021903,
14.53440163
],
[
2.22845566,
15.00750222,
18.62590424
],
[
1.28449659,
14.85450503,
21.94300472
],
[
4.22059429,
17.88520222,
24.53778805
],
[
6.15969963,
2.66001499,
1.808776
],
[
3.70093514,
-0.01507721,
3.66354486
],
[
4.23514488,
18.18909611,
8.46596081
],
[
6.52980825,
2.86680596,
11.12939359
],
[
4.11105369,
17.32389211,
12.85099208
],
[
6.89405971,
3.22312297,
14.84029072
],
[
4.4046836,
2.41080491,
16.48450438
],
[
7.58015278,
3.30126813,
18.21128871
],
[
4.38405767,
2.91264281,
19.87000258
],
[
5.94254843,
2.98827807,
22.39170583
],
[
4.36249192,
5.99157995,
0.06744111
],
[
5.95006707,
8.88186505,
2.42939025
],
[
6.192493,
8.7273904,
7.0176511
],
[
6.4646075,
9.20852606,
10.34099473
],
[
4.0319401,
5.86291634,
13.26840193
],
[
3.94475403,
5.80593624,
16.84940129
],
[
6.03250364,
8.83949934,
19.073397
],
[
3.7144452,
6.32279794,
21.24231202
],
[
4.63341485,
14.29759171,
-0.05316746
],
[
6.81071688,
14.86520326,
3.24976007
],
[
3.88368183,
12.07079284,
3.85015961
],
[
5.22312494,
14.64949414,
7.59534371
],
[
3.1659534,
11.21000342,
8.78091253
],
[
5.42201658,
14.90680355,
10.66329726
],
[
4.3084181,
11.68579886,
11.62011008
],
[
6.23280502,
15.0837071,
17.87350418
],
[
5.12724545,
11.77640453,
16.11089727
],
[
4.87867705,
16.81899249,
21.02908837
],
[
4.75631448,
12.48679566,
20.94329543
],
[
7.14860274,
15.3406961,
23.94559523
],
[
8.7562332,
0.11410262,
0.11904778
],
[
9.98244352,
2.86317461,
1.53485787
],
[
7.39299224,
0.00756531,
4.30034599
],
[
10.42589248,
2.85648154,
6.18786621
],
[
7.74455599,
17.4026959,
7.64136175
],
[
10.93670716,
2.76959622,
9.72284753
],
[
8.48376626,
17.4175061,
12.94489104
],
[
12.0768055,
1.99040531,
12.27380295
],
[
10.73439185,
1.48285338,
17.21369403
],
[
8.32924805,
0.26369987,
20.38111
],
[
9.57059636,
2.98639119,
22.71400836
],
[
8.12114272,
6.13183182,
0.23917803
],
[
10.2443038,
9.04093229,
2.26238603
],
[
8.43284759,
5.77076201,
4.70660376
],
[
10.79370187,
9.04004225,
6.26562865
],
[
8.11439608,
5.85159508,
8.28624373
],
[
10.80429175,
9.04680652,
10.37900745
],
[
8.44286685,
5.47804697,
12.67719089
],
[
10.53100246,
8.21417785,
15.19199647
],
[
8.36541475,
6.76272494,
16.98420798
],
[
9.83443699,
9.10768499,
20.2793064
],
[
7.28410616,
6.07485171,
21.75289079
],
[
8.47082681,
11.92470233,
24.85510613
],
[
9.97250817,
14.75800733,
2.15934891
],
[
8.35318017,
11.79680415,
4.85852876
],
[
9.92768161,
14.56479831,
5.84839502
],
[
10.75530308,
12.57690291,
10.59089688
],
[
10.5486075,
16.71320281,
10.5184965
],
[
8.03013021,
13.82359413,
12.00371127
],
[
9.45803487,
14.41459584,
14.52110977
],
[
8.57150616,
12.98649748,
17.1095996
],
[
11.48019773,
15.35760678,
20.33791144
],
[
8.62705685,
12.10089385,
20.87029087
],
[
9.71492747,
14.68249667,
22.80710176
],
[
12.31679794,
0.08336077,
25.01720142
],
[
14.58620336,
2.79832659,
1.56023324
],
[
14.42789226,
0.19824662,
5.96210591
],
[
14.10829954,
3.3054869,
6.55006951
],
[
12.28229273,
17.53470604,
8.16427577
],
[
15.16589419,
3.00228724,
9.77828065
],
[
12.68130114,
17.31470694,
14.26690287
],
[
14.38709355,
2.12250445,
17.1002097
],
[
14.72939325,
5.57077093,
19.03581224
],
[
12.67289301,
0.68901247,
20.27409539
],
[
14.72160609,
2.94664219,
22.93470869
],
[
12.51510218,
6.03533412,
0.08725303
],
[
14.73340432,
8.94144406,
2.40497148
],
[
12.78879426,
6.24413656,
4.2163404
],
[
14.61250183,
8.68908325,
6.42284018
],
[
12.57760091,
5.92648271,
7.78382134
],
[
14.59719602,
8.79834407,
10.16261187
],
[
12.18750411,
5.27727265,
11.98931175
],
[
14.59580306,
8.17204354,
15.13621092
],
[
12.53710429,
5.10225598,
17.17739314
],
[
15.15760354,
8.7396195,
19.17620755
],
[
12.59329273,
5.70005755,
21.31451101
],
[
14.4994033,
8.98906099,
23.13761101
],
[
11.87989422,
11.87270642,
25.10040144
],
[
14.7434068,
14.77769493,
1.85549891
],
[
14.54740179,
14.89950525,
6.0189236
],
[
12.74559562,
11.28270156,
8.30922758
],
[
14.09930402,
14.81000323,
10.3386032
],
[
12.743095,
11.28350259,
12.56569531
],
[
14.28329262,
14.26959117,
14.61840722
],
[
12.68339898,
11.23729192,
16.69060379
],
[
14.92370322,
14.66209705,
19.08271137
],
[
12.52210056,
11.57830032,
21.5158022
],
[
13.84850353,
14.57449971,
22.56870412
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11162689698681737253690714295049611297390119772903086707749633026639719732105243054725214384647480855024062767627362390315765864433487510655986510541747874 | 1 | CASTEP | PBEsol | null | [
[
0.5961,
-0.1195,
-0.70613
],
[
-0.27621,
0.13825,
0.07488
],
[
-0.17036,
0.53252,
0.09997
],
[
0.15205,
1.08804,
-0.19563
],
[
-0.12704,
-0.1291,
0.49769
],
[
0.40668,
0.36656,
-0.27602
],
[
0.36417,
-0.04219,
-0.20131
],
[
0.41524,
-0.05287,
-0.14128
],
[
-0.02517,
0.59249,
-0.85764
],
[
0.60624,
-0.47657,
-0.24286
],
[
0.34747,
0.04131,
0.62313
],
[
0.58459,
0.37699,
1.1078
],
[
-0.04103,
0.37882,
-0.77409
],
[
0.22547,
-0.11231,
0.66814
],
[
-0.44088,
0.78968,
-0.86769
],
[
-0.80992,
0.27526,
0.05528
],
[
0.05537,
0.23414,
-0.39696
],
[
0.66146,
0.29755,
0.54585
],
[
-0.87113,
0.06231,
0.38763
],
[
0.09732,
0.00277,
-0.0535
],
[
-0.11998,
0.07904,
-0.04689
],
[
-0.54479,
0.23001,
-0.6248
],
[
0.36274,
-0.15112,
-0.55045
],
[
-0.38879,
-0.51971,
-0.19167
],
[
-0.25049,
0.04869,
0.63356
],
[
-0.71691,
0.22802,
0.19942
],
[
-0.1681,
-0.07002,
-0.04881
],
[
0.15285,
-0.91393,
-0.45337
],
[
-0.50872,
-0.90637,
1.18111
],
[
0.0978,
-0.05331,
-0.27953
],
[
-0.03131,
0.86924,
-0.08588
],
[
0.44889,
-0.21563,
-0.4914
],
[
0.74646,
0.18776,
-0.17526
],
[
0.09997,
0.64888,
0.30789
],
[
0.7043,
-0.29614,
1.02269
],
[
0.16868,
0.33132,
-0.45499
],
[
-0.05096,
-0.41462,
-0.2983
],
[
-0.17728,
-0.51506,
0.56725
],
[
0.50099,
0.22953,
-0.26544
],
[
0.18775,
0.16518,
0.02488
],
[
-0.05244,
0.47143,
0.35124
],
[
0.15316,
-0.44265,
0.09937
],
[
0.82341,
1.19594,
0.0806
],
[
-1.14346,
-0.33746,
-0.10182
],
[
0.52658,
0.06382,
0.21265
],
[
-0.36563,
0.31831,
0.29125
],
[
-0.66589,
-0.01468,
-1.04159
],
[
0.08242,
0.11884,
0.47626
],
[
-0.13625,
-0.2493,
0.33221
],
[
-0.37684,
-0.07836,
0.39988
],
[
0.24617,
0.18925,
-0.17329
],
[
0.47062,
0.74702,
-0.37048
],
[
-0.01,
0.49309,
-0.51361
],
[
0.23122,
-0.58,
0.49135
],
[
-0.3199,
0.31518,
0.09572
],
[
-0.13861,
0.30048,
-0.09234
],
[
0.2264,
-0.39292,
0.01448
],
[
0.48285,
0.02507,
0.10572
],
[
-0.11376,
0.42524,
0.56996
],
[
-0.37796,
-0.0176,
0.166
],
[
0.0653,
0.55965,
0.05455
],
[
0.15167,
0.6225,
-0.37605
],
[
0.67582,
0.13972,
0.24957
],
[
-0.18087,
-0.08826,
-0.6257
],
[
0.23105,
0.41214,
0.22616
],
[
1.5011,
0.74328,
0.04638
],
[
0.93424,
-0.19655,
-0.0794
],
[
-0.10946,
-0.34777,
0.70494
],
[
-0.82766,
-0.33543,
0.40047
],
[
0.01756,
-0.5516,
-0.10846
],
[
0.00006,
0.01784,
0.11285
],
[
-0.68046,
-0.72602,
0.04205
],
[
-0.24504,
-0.48682,
0.18504
],
[
0.17597,
0.10695,
-0.00094
],
[
-0.96562,
-0.15314,
-0.6634
],
[
0.46337,
-0.33907,
-0.71321
],
[
0.05957,
0.21796,
-0.38299
],
[
-0.23023,
-0.60762,
-0.48399
],
[
-0.48689,
1.23234,
-0.10589
],
[
0.13282,
0.63862,
0.08492
],
[
-0.45001,
0.11658,
-0.11076
],
[
-1.16325,
0.23462,
-0.39015
],
[
-0.6621,
0.16217,
-0.33409
],
[
-2.08304,
0.97418,
-1.40588
],
[
-0.18881,
0.24879,
-0.65123
],
[
0.4988,
0.18458,
-0.07429
],
[
1.82752,
0.42407,
2.10326
],
[
0.12748,
0.74456,
-0.19539
],
[
0.78796,
-0.01187,
0.69764
],
[
-0.29736,
0.304,
-0.34932
],
[
0.072,
-0.23816,
-0.2306
],
[
-0.12843,
-0.05284,
-0.85328
],
[
-0.13456,
-0.27764,
0.45575
],
[
-0.84497,
0.02324,
-0.17951
],
[
0.82212,
0.20128,
-0.02356
],
[
0.00771,
-1.17981,
0.37848
],
[
-0.55984,
-0.12959,
-0.38397
],
[
-0.4851,
-0.1675,
-0.43476
],
[
0.15856,
-0.12011,
0.50891
],
[
-0.31502,
-0.29092,
-0.65225
],
[
-0.03032,
0.28795,
-0.87692
],
[
0.07454,
-0.23674,
0.31457
],
[
-0.45735,
0.1798,
-0.1171
],
[
0.27583,
0.46964,
0.48586
],
[
0.28343,
-0.37673,
-0.60686
],
[
-0.28544,
0.13359,
-0.24952
],
[
-0.16294,
-0.70907,
0.38457
],
[
-0.3631,
0.43726,
0.27667
],
[
0.50454,
-0.1253,
0.06282
],
[
0.02139,
-0.17756,
-0.28174
],
[
-0.91713,
0.18957,
0.21183
],
[
0.64768,
-0.08902,
0.33706
],
[
0.33288,
-0.61157,
-0.44346
],
[
0.30273,
-0.59694,
0.8925
],
[
-0.23965,
-0.27036,
-0.3218
],
[
0.38591,
-0.27184,
0.07026
],
[
-0.14708,
-0.42597,
-0.1178
],
[
-0.40569,
0.05523,
-0.15573
],
[
-0.08945,
-0.06438,
0.25451
],
[
0.41025,
-0.15607,
0.28854
],
[
-0.02626,
0.80048,
0.45577
],
[
0.36953,
0.52349,
-0.46437
],
[
-0.33985,
-0.65081,
-0.12734
],
[
-0.08439,
-0.12852,
0.50925
],
[
-0.57509,
-0.31389,
-0.22232
],
[
-0.26783,
0.41417,
0.27821
],
[
-0.95981,
0.40906,
-0.16478
],
[
-0.3379,
-0.20548,
-0.00438
],
[
-0.16864,
0.65265,
-0.39545
],
[
-0.29588,
-0.48622,
0.09059
],
[
0.44327,
-0.1938,
0.51723
],
[
-0.19964,
-0.28897,
-0.26012
],
[
-0.27225,
-0.26075,
0.83236
],
[
-0.27285,
-0.19604,
0.01033
],
[
0.11535,
0.3085,
1.21206
],
[
-0.23718,
-0.25496,
0.01613
],
[
0.11348,
-0.93008,
-0.27152
],
[
0.7313,
0.12901,
-0.53989
],
[
0.30852,
-0.54346,
-0.57751
],
[
0.26826,
0.53876,
0.4347
],
[
-0.13957,
-0.17887,
-0.29674
],
[
-0.33917,
-0.52171,
0.54056
],
[
-0.02046,
0.31971,
0.01042
],
[
0.15992,
-0.16118,
0.12229
],
[
0.10093,
-0.91182,
0.33303
],
[
-0.41574,
-0.06597,
-1.02742
],
[
0.16944,
0.45398,
-0.36025
],
[
0.32009,
-0.36437,
0.0604
],
[
0.14061,
0.19602,
0.24812
],
[
-0.0363,
-0.17945,
-0.17421
],
[
-0.24835,
-0.00139,
0.03745
],
[
0.14619,
1.28271,
-0.01884
],
[
-0.61526,
-0.18267,
-0.44516
],
[
0.52476,
0.97812,
-0.25647
],
[
-0.45163,
0.07472,
-1.00256
],
[
0.46046,
-0.91573,
0.5195
],
[
-0.27758,
-0.55151,
-0.96024
],
[
-0.11374,
0.28457,
0.00377
],
[
0.15854,
0.15921,
-0.35597
],
[
0.18997,
-0.89823,
0.05614
],
[
-0.10243,
-0.2562,
0.01717
],
[
0.565,
-0.24873,
-0.17192
],
[
1.09114,
-0.50421,
0.56313
],
[
-0.11449,
0.67909,
-0.68125
],
[
0.89243,
0.09544,
-0.77983
],
[
-0.08848,
-0.03574,
0.26435
],
[
-0.38505,
0.32601,
0.91537
],
[
0.37797,
-0.25723,
0.91707
],
[
-0.35505,
0.41957,
-0.26915
],
[
-0.44473,
0.09413,
-0.2338
],
[
0.2708,
0.04366,
0.13212
],
[
-0.00092,
-0.63522,
-0.20598
],
[
-0.24827,
0.16651,
0.62833
],
[
0.04188,
0.11939,
0.5913
],
[
0.33959,
-1.13889,
0.49398
],
[
0.14916,
0.184,
-0.24619
],
[
0.10162,
0.59442,
0.39475
],
[
0.04513,
0.09323,
0.05404
],
[
0.04934,
-0.17124,
-0.03002
],
[
0.15621,
-0.65959,
0.84152
],
[
-0.50067,
-0.23575,
-0.85696
],
[
0.81699,
-0.20637,
0.29291
],
[
0.38926,
-0.21321,
0.37234
],
[
0.41306,
-0.59901,
-0.56894
],
[
0.25737,
-1.00542,
0.17368
],
[
-0.01822,
0.15353,
-0.67514
],
[
-0.11128,
-0.31865,
0.05846
],
[
-0.64468,
-0.6535,
-0.37585
],
[
-0.18064,
-0.67847,
0.6983
],
[
0.49235,
0.61454,
0.44116
],
[
0.01026,
-0.01794,
-1.11273
],
[
-0.01717,
-0.24733,
0.67775
],
[
-1.02262,
0.11262,
-0.34828
],
[
0.45593,
0.05142,
0.38225
],
[
-0.27985,
0.60898,
0.12963
],
[
0.25984,
0.83138,
-0.29856
],
[
-0.43936,
0.0227,
-0.13737
],
[
0.77374,
0.44033,
0.28312
],
[
-0.31317,
0.43163,
-0.242
],
[
-0.31767,
-0.07477,
0.14346
],
[
-0.05783,
0.0362,
0.28867
],
[
0.31066,
-0.02482,
-0.35545
],
[
-0.03008,
0.61297,
0.63579
],
[
-0.25466,
-0.63993,
-0.23243
],
[
0.11967,
-0.29059,
-0.12217
],
[
0.87921,
0.30021,
-0.10209
],
[
0.51159,
-0.28076,
0.48074
],
[
-0.45166,
0.55001,
1.02609
],
[
-0.668,
0.41239,
0.32445
],
[
0.07522,
-0.51153,
-0.63226
],
[
0.03112,
-0.08241,
-0.50618
],
[
0.02567,
-0.28263,
-0.05811
],
[
-0.14383,
0.35686,
-0.37923
],
[
0.15596,
0.43157,
-0.60807
],
[
0.37769,
-0.29669,
0.58252
],
[
-1.04033,
-0.60214,
0.56693
],
[
-0.39862,
0.16281,
-0.08827
],
[
-0.36945,
-0.19005,
0.11995
],
[
0.0772,
-0.20766,
0.01949
],
[
-0.34887,
-0.37377,
-0.27346
],
[
0.24801,
-0.47446,
-0.10171
],
[
0.19685,
0.03204,
-0.24578
],
[
-0.30998,
-0.36682,
0.40173
],
[
1.63799,
0.53387,
1.41422
],
[
-0.26769,
-0.28926,
-0.52997
],
[
-0.1148,
-0.16452,
-0.2056
],
[
-0.67496,
-0.62663,
-0.85682
],
[
-0.28343,
-0.41125,
-0.43475
],
[
1.05134,
0.17667,
0.61093
],
[
0.35016,
0.47059,
0.06831
],
[
-0.50581,
-0.41662,
-0.32707
],
[
0.04107,
-0.62097,
0.55487
],
[
-0.56802,
0.56727,
-0.54555
],
[
0.5279,
0.00122,
0.15437
],
[
-0.11098,
0.36482,
0.76103
],
[
0.36392,
-0.27272,
0.3412
],
[
-0.4057,
0.10653,
0.53535
],
[
-0.25697,
-0.05446,
-0.13181
],
[
0.37761,
0.54591,
-0.37796
],
[
-0.10526,
0.34788,
0.07216
]
]
| null | [
[
0.4242078929019717,
-0.04575211794132982,
0.13974751861776477
],
[
-0.04575211794132982,
0.329294895126383,
0.0053245241634802395
],
[
0.13974751861776477,
0.0053245241634802395,
0.22820598839480427
]
]
| true | null | null | -310,611.479695 | null | 0.731642 | 2.818398 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:13:37 | 10273357500861283842217944705905775497929726283139237026376736178580071775121698887584919489826270983269648054743720809386773167182668564279751077388016193 | PO_1027335750086128384221794 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "6830794917602741578894269978162162720964114931162186492929959783573146137971054869318665608003661694840744551948200358608086935010144292154996568265861043", "id": "MD_6830794917602741578894269"} | MD_6830794917602741578894269 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 1281110618274876090730322211769139824268343830001104583503335202029493109847561592717926644583646015738338745397449980136740343471798053145271779364602955 | CO_1281110618274876090730322 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge144Te144 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 288 | [
[
17.866796,
0,
0
],
[
0,
17.866796,
0
],
[
0,
0,
23.822394
]
]
| [
[
16.82360738,
17.33809964,
23.68060311
],
[
17.02859313,
2.6932051,
3.15179802
],
[
4.86487842,
16.00950682,
2.08495975
],
[
2.3345113,
2.099152,
-0.14936641
],
[
16.90390076,
17.23859945,
5.59325989
],
[
16.66110887,
2.71993382,
8.83250991
],
[
3.86744666,
1.35135512,
6.51640148
],
[
2.27928503,
3.06083229,
5.2359478
],
[
17.1441913,
17.57830084,
11.12479595
],
[
17.45509142,
3.6196342,
15.38150042
],
[
2.83663973,
-0.24438204,
13.93150277
],
[
2.47430111,
2.66122353,
11.55409931
],
[
17.78780689,
17.97340717,
18.00861021
],
[
17.86089996,
1.80522533,
20.35440135
],
[
2.51149978,
17.12700344,
21.62330117
],
[
2.70615852,
2.82511565,
18.04351002
],
[
17.40590413,
5.61067421,
0.03878286
],
[
17.16929415,
8.79696715,
2.90740408
],
[
2.19275614,
5.90590515,
2.22055681
],
[
2.14583793,
8.57209565,
0.36486379
],
[
0.29226505,
5.32292946,
5.76787804
],
[
17.44910604,
8.8326114,
8.79701454
],
[
2.06238213,
5.86684834,
7.49123766
],
[
3.26186948,
10.34810877,
5.52393672
],
[
17.57249414,
5.3603068,
12.0663999
],
[
16.74059825,
9.22666359,
15.35948853
],
[
2.13090129,
6.01249846,
15.45079977
],
[
2.55037793,
10.04280096,
10.72619966
],
[
17.35089227,
6.73181566,
18.21719909
],
[
17.14560278,
8.20430766,
20.88199591
],
[
1.9525192,
4.33805807,
20.82110587
],
[
1.85632437,
8.99448458,
18.23730519
],
[
17.3096021,
11.36069157,
0.35750267
],
[
15.9512968,
14.59720807,
4.1885486
],
[
1.12194545,
11.79210323,
2.72304257
],
[
2.92618812,
14.38230624,
1.32655001
],
[
-0.14511412,
10.45370154,
5.21226834
],
[
0.60555932,
14.72609913,
8.623254
],
[
1.81244352,
12.2537991,
9.59582706
],
[
2.29606195,
16.02099517,
5.14416012
],
[
16.25099444,
10.71630771,
12.91550149
],
[
17.12920106,
14.99059918,
14.62259042
],
[
2.19845565,
11.04039352,
16.85570163
],
[
1.65793147,
14.7167012,
11.86838816
],
[
16.8809062,
12.43850604,
18.22360732
],
[
16.60729408,
13.88780693,
21.1575019
],
[
2.43649497,
11.2493993,
21.21079259
],
[
1.99484564,
15.6524925,
19.17850416
],
[
5.32462681,
17.67260179,
24.17548952
],
[
5.27242003,
3.38904533,
3.33908968
],
[
8.33337739,
17.67939118,
3.8372874
],
[
7.88458134,
3.23789224,
0.05090846
],
[
5.70858426,
-0.38954975,
6.10944352
],
[
4.86686163,
3.40323157,
9.66198185
],
[
8.22889237,
0.81109894,
9.18327084
],
[
8.22944624,
3.85431457,
5.82126402
],
[
5.6683661,
17.65469926,
12.47059446
],
[
5.56999152,
3.53205117,
15.26319841
],
[
8.66480646,
1.0360955,
16.12070931
],
[
8.33287712,
3.57587842,
12.39610183
],
[
5.85210823,
17.74699913,
18.41158983
],
[
6.01008644,
2.6471445,
20.99410409
],
[
8.40529124,
17.59359482,
21.18049051
],
[
8.68946263,
3.21100271,
18.33190392
],
[
5.58280201,
5.68841264,
23.60611048
],
[
4.79628779,
7.8603897,
2.98882902
],
[
8.98412183,
7.67334221,
1.50469387
],
[
8.49030146,
9.10809953,
23.05250187
],
[
5.21942712,
6.36115111,
6.79869685
],
[
4.34257837,
12.74479652,
9.74957679
],
[
8.19165796,
6.87723352,
8.74093663
],
[
7.87446873,
9.66407849,
4.49307027
],
[
5.76440013,
5.37583305,
12.18760824
],
[
4.13664568,
10.04839327,
14.63040416
],
[
8.14788431,
6.52100534,
14.33860366
],
[
8.30709533,
9.4820337,
11.72919391
],
[
5.60468884,
5.96288236,
17.99600817
],
[
4.84102624,
8.38270761,
20.71759757
],
[
7.90732577,
5.73885061,
20.39999741
],
[
7.41838303,
9.33490064,
17.16110472
],
[
5.24758519,
11.49010077,
23.61359072
],
[
4.9682021,
15.27550311,
5.00172602
],
[
5.84583698,
12.32919698,
2.27179878
],
[
8.325784,
15.00750117,
23.17480604
],
[
5.49259256,
11.5030006,
7.33948901
],
[
6.52765179,
13.45550193,
9.08857682
],
[
8.34116731,
12.21090093,
7.76269384
],
[
4.50482674,
13.13990285,
13.13919377
],
[
5.35969933,
15.37839799,
13.7692008
],
[
8.58474534,
12.93609631,
15.66860792
],
[
7.61936662,
15.67970363,
11.98669017
],
[
4.70616767,
11.27609229,
18.01539959
],
[
4.72012163,
13.81160505,
19.7345903
],
[
8.26907479,
10.92270493,
21.18380182
],
[
7.88592135,
15.03850006,
16.79850406
],
[
11.35399152,
17.46540056,
0.01288792
],
[
10.92720737,
2.79261595,
3.3843284
],
[
14.16320572,
15.99460591,
3.17233292
],
[
13.74719525,
2.54185547,
0.21144757
],
[
10.90430213,
3.5048043,
9.43988567
],
[
13.94140732,
17.12820052,
9.0007913
],
[
13.75369876,
3.08895463,
5.95738518
],
[
11.43360597,
0.53162651,
12.61090836
],
[
12.128803,
3.40628679,
15.50730649
],
[
15.2691068,
0.10593223,
15.09849038
],
[
14.504801,
2.99220593,
11.91429391
],
[
10.19870663,
0.89053471,
18.9043084
],
[
12.78419281,
3.66842842,
21.63130549
],
[
14.75030864,
17.48069454,
20.42610675
],
[
14.49359852,
3.67389566,
18.13839461
],
[
11.03110278,
5.18585541,
23.14009681
],
[
9.88884278,
8.84268828,
3.44957794
],
[
14.21149967,
5.31978491,
3.14779585
],
[
13.9575053,
8.20425406,
23.69389601
],
[
11.82560347,
6.31732386,
5.64226255
],
[
11.66310496,
9.51580195,
8.85935775
],
[
14.4262943,
6.21026602,
8.77464532
],
[
14.42200626,
10.16059675,
5.28738035
],
[
11.80889802,
6.30174402,
11.46490827
],
[
10.54139177,
9.12959329,
14.906601
],
[
14.39770742,
5.96143515,
14.50490779
],
[
14.50590874,
8.86575431,
12.18889465
],
[
10.94089333,
6.33583386,
17.39758963
],
[
11.33380204,
9.35648373,
20.97221131
],
[
14.27110331,
5.82859553,
20.33489081
],
[
14.17950024,
9.65862912,
17.88880739
],
[
11.22660127,
11.4896005,
0.36090927
],
[
10.02689952,
15.24809544,
2.93832554
],
[
12.11359835,
11.44280736,
3.65030543
],
[
14.55740084,
14.41530622,
0.16711409
],
[
11.11700634,
11.87239661,
6.17531244
],
[
10.65920543,
14.85790249,
9.27403416
],
[
17.24290535,
11.38079172,
7.98574292
],
[
13.30890487,
14.44239228,
6.78626156
],
[
10.37760685,
12.48260129,
12.59759164
],
[
10.94369842,
15.06610426,
14.86229135
],
[
13.99990321,
11.78990561,
15.10620884
],
[
13.57009956,
15.00460675,
12.60890728
],
[
11.22349244,
12.59230342,
18.29309724
],
[
10.50560458,
14.91979307,
20.6484888
],
[
14.29159652,
12.18249272,
21.62220533
],
[
14.89640543,
14.67700118,
19.29640119
],
[
8.28570878,
17.16359464,
18.48350964
],
[
4.77415083,
9.7664195,
9.3790671
],
[
7.87807783,
15.0111996,
5.1115949
],
[
10.76249337,
-0.08427768,
6.25163939
],
[
2.1555932,
16.93590019,
0.73270537
],
[
2.27998184,
2.98502347,
2.55812013
],
[
16.57490158,
-0.0004288,
2.99094921
],
[
17.25130274,
2.24072849,
23.00399948
],
[
2.63522734,
0.38804894,
3.91077949
],
[
2.14235391,
3.19488686,
8.50364176
],
[
16.32950114,
17.61700033,
8.70753763
],
[
16.9042045,
2.8321909,
5.77638263
],
[
2.14394405,
17.80880038,
11.34000746
],
[
2.64801997,
3.32767289,
15.29319081
],
[
-0.03373251,
0.386298,
15.25950594
],
[
16.86039511,
2.39484747,
11.61610901
],
[
2.57537358,
-0.09619483,
17.7933987
],
[
2.73063603,
1.89141476,
21.2273968
],
[
17.44469294,
16.62180192,
20.85779236
],
[
17.65630728,
3.56574794,
18.02559558
],
[
2.40767583,
5.58764391,
23.37138844
],
[
2.26340145,
8.60116493,
3.17631126
],
[
16.87979846,
6.11798402,
3.3848525
],
[
17.08280099,
8.611349,
23.77239079
],
[
3.22170492,
5.68750144,
4.67338197
],
[
2.21362456,
8.84583283,
7.83518539
],
[
17.35759231,
5.79409474,
8.85163929
],
[
16.54479603,
8.32476559,
6.19179754
],
[
3.07657294,
5.49857794,
12.20030557
],
[
1.64426337,
8.40459444,
14.16300879
],
[
17.07819136,
6.15396775,
14.76719235
],
[
0.71259929,
8.56800416,
11.84840117
],
[
2.65343361,
6.00465493,
18.28899979
],
[
1.94864211,
7.88967338,
20.58950456
],
[
16.88749904,
5.44526342,
21.24180935
],
[
16.97529648,
9.27424287,
18.18139404
],
[
2.79745785,
12.03970129,
0.24832464
],
[
0.38801321,
14.37989423,
2.75706095
],
[
15.77470139,
12.01629578,
3.48007061
],
[
17.21260326,
14.51830829,
23.80428898
],
[
1.84374615,
12.28940763,
6.91378283
],
[
1.48437341,
17.19050204,
7.49197616
],
[
16.2834048,
12.75969743,
9.969791
],
[
16.42160447,
14.08289448,
6.87654843
],
[
2.08950393,
11.90900567,
12.45570546
],
[
2.61205411,
14.9609939,
14.49099551
],
[
17.14890814,
12.27389925,
15.0281905
],
[
16.84799556,
14.78850785,
12.02968959
],
[
1.61076313,
12.66200179,
18.86369122
],
[
2.31460769,
14.02220097,
22.00788989
],
[
17.02880753,
11.26819517,
21.47700784
],
[
17.27930001,
15.12429641,
17.37529187
],
[
8.53373564,
17.57780057,
0.34456711
],
[
8.32885709,
2.753041,
2.86985998
],
[
5.78076611,
0.51842295,
3.25926084
],
[
5.1939312,
2.67803619,
0.15582228
],
[
8.02835545,
0.90541775,
6.45582113
],
[
7.92404909,
3.683776,
9.11042196
],
[
4.93014582,
0.84097222,
9.49274756
],
[
5.45512589,
3.398747,
6.19544236
],
[
8.50564904,
0.84104369,
11.78860696
],
[
8.65817787,
3.49801492,
14.92849378
],
[
5.94442596,
0.43566395,
15.07869397
],
[
5.23934859,
2.52593615,
12.19380206
],
[
8.56966577,
2.46395624,
21.17679803
],
[
5.72541478,
17.57969446,
21.2323995
],
[
5.84601565,
3.07278518,
18.18248987
],
[
8.39065834,
5.8486242,
23.09118944
],
[
6.40388849,
9.71199724,
1.75318526
],
[
6.72159586,
6.189076,
2.5136199
],
[
5.24540544,
8.38906819,
23.33970465
],
[
8.76918428,
6.70138851,
5.36678039
],
[
8.51315309,
9.57333303,
8.86059651
],
[
5.22569836,
6.76274309,
9.25330868
],
[
5.58626817,
8.67334678,
5.74874865
],
[
8.74302729,
6.26565309,
11.48160777
],
[
7.89446168,
9.476495,
14.4010898
],
[
5.45391095,
6.17451456,
14.8996925
],
[
5.05539206,
9.31708744,
11.93080283
],
[
8.37849105,
6.31040941,
17.16251024
],
[
7.86626788,
8.40861447,
19.74430984
],
[
4.70096843,
5.33718717,
20.84540471
],
[
4.57725873,
8.89528812,
17.03589422
],
[
7.95747787,
11.91809987,
23.53500064
],
[
7.16978443,
14.63930224,
1.98080824
],
[
3.67335966,
12.86300325,
3.99096567
],
[
5.34018879,
14.48689847,
22.45210607
],
[
7.11986461,
12.06719828,
4.85852961
],
[
8.06662613,
15.44829289,
9.10522868
],
[
4.87531262,
15.10660829,
7.87666017
],
[
7.82610332,
12.34429442,
12.33609322
],
[
8.58456667,
16.30400522,
14.61999378
],
[
5.72225236,
12.12769526,
15.63830583
],
[
4.27784697,
15.52849694,
11.1156958
],
[
7.69812346,
11.77480817,
18.0002962
],
[
7.65199139,
14.42759857,
20.37029089
],
[
5.09834384,
11.1160058,
20.68160193
],
[
4.93611333,
15.38020253,
17.30680248
],
[
14.28500367,
17.33459775,
0.13883691
],
[
14.20939139,
2.35207436,
3.24208489
],
[
11.62099292,
17.82689944,
3.33334848
],
[
10.75840188,
2.47358644,
0.42122757
],
[
13.6530015,
17.10479502,
6.33544657
],
[
13.58650128,
2.33156328,
8.5311328
],
[
10.89329619,
17.87379978,
9.0552493
],
[
10.95699131,
2.80153148,
6.40710433
],
[
14.12359504,
-0.03682347,
11.79270441
],
[
14.60849988,
3.08693568,
14.58271173
],
[
11.05440109,
0.28179511,
15.35329471
],
[
11.67409304,
3.6049477,
12.25209546
],
[
13.89509658,
0.28790555,
17.62799982
],
[
15.12940632,
2.22990121,
21.00949336
],
[
11.3601913,
1.01385134,
21.22599128
],
[
11.56649919,
3.82086792,
18.14139624
],
[
14.48239603,
5.53643768,
0.3985963
],
[
13.59629229,
8.92273152,
2.62863442
],
[
11.09090295,
5.52405599,
2.47026315
],
[
11.28350701,
8.5932142,
24.00839925
],
[
14.51100077,
5.57701317,
6.00483939
],
[
14.31600256,
8.98274609,
9.45532258
],
[
11.55740499,
6.56347471,
8.73200323
],
[
12.07250472,
8.83893625,
6.14872665
],
[
14.73319225,
5.92287861,
11.86159878
],
[
14.08639637,
8.91138611,
14.84359077
],
[
10.86519172,
6.54903834,
14.70499208
],
[
11.66499884,
9.48119397,
12.33940453
],
[
14.58870347,
6.57750015,
17.8554084
],
[
14.30410328,
9.2789061,
21.18608877
],
[
11.11709567,
6.15400348,
20.33851181
],
[
11.00110443,
9.41732017,
18.13069998
],
[
14.35100362,
11.41459569,
0.53628973
],
[
12.54620709,
13.89030828,
2.86004516
],
[
9.58448191,
12.01770726,
2.82495477
],
[
10.97589439,
14.98770476,
23.69780288
],
[
13.91249884,
11.76549957,
7.67907724
],
[
13.4652036,
14.17140658,
9.72361038
],
[
10.57730403,
11.93280425,
9.34828856
],
[
10.59899432,
14.63599688,
6.17209642
],
[
13.32439539,
12.35110167,
12.60919314
],
[
14.15259285,
14.77310667,
14.89790583
],
[
11.20989581,
12.2628933,
15.54539849
],
[
10.86519172,
15.08239878,
12.32010839
],
[
13.93649395,
12.32360467,
17.98919496
],
[
13.27099153,
14.70449818,
21.19809525
],
[
10.69690437,
12.21960205,
21.29359923
],
[
11.17410862,
15.74379183,
18.24469014
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7165410765892724351734389717329984201010109343435354828620070432451692659731980851109164382207222768138859248780550695651618299350016786841067123225667081 | 1 | CASTEP | PBEsol | null | [
[
1.4022,
0.23577,
0.12302
],
[
-0.14971,
0.14709,
-0.83974
],
[
-0.17964,
-1.04202,
0.80532
],
[
-0.77989,
-0.20873,
1.62674
],
[
0.063,
-0.20044,
0.6019
],
[
-0.12858,
0.14006,
-0.02225
],
[
-0.59055,
-0.82733,
0.79296
],
[
-0.47824,
0.28126,
0.54797
],
[
0.03246,
-0.50131,
1.507
],
[
0.24896,
-1.34719,
-0.28933
],
[
0.22824,
0.46464,
0.62075
],
[
-0.20899,
1.15947,
-0.10786
],
[
-0.7133,
0.16982,
-0.27248
],
[
-0.03965,
-0.25483,
-0.06415
],
[
-0.12413,
-1.11786,
0.447
],
[
-0.07458,
0.45982,
-0.3211
],
[
-0.41781,
0.00293,
0.61653
],
[
-0.10704,
0.1257,
-0.00472
],
[
-0.67167,
-0.43954,
0.16811
],
[
0.1882,
0.10989,
-0.37584
],
[
-0.59724,
-0.04529,
-0.27218
],
[
-0.05235,
-0.14884,
-0.13867
],
[
0.38679,
0.28765,
0.76285
],
[
0.00834,
-0.00853,
0.15427
],
[
0.29397,
-0.0388,
-0.81714
],
[
0.48608,
0.11594,
-0.52437
],
[
0.65075,
-0.45242,
0.11535
],
[
0.36866,
-0.01672,
-1.04791
],
[
0.11394,
-1.63174,
-0.02668
],
[
-0.42028,
0.00121,
0.3775
],
[
-0.39525,
1.22087,
-0.41752
],
[
0.08818,
-0.21708,
-0.67383
],
[
-0.32955,
0.54607,
0.16202
],
[
0.40517,
-0.34172,
0.70283
],
[
-0.02778,
-0.46064,
0.18636
],
[
0.5309,
0.68131,
0.83324
],
[
0.24869,
0.82,
-0.5457
],
[
0.1615,
0.05067,
-0.04236
],
[
-0.54951,
0.35297,
-0.07692
],
[
-0.00914,
-0.716,
0.24911
],
[
0.22107,
0.16018,
-0.53176
],
[
-0.1396,
0.38191,
0.87902
],
[
0.37744,
0.24809,
-0.52584
],
[
0.45351,
-0.09395,
-0.25249
],
[
-0.10554,
0.18687,
-0.20606
],
[
-0.09128,
-0.02307,
-0.19942
],
[
-0.85009,
-0.14192,
-0.08005
],
[
-0.11269,
-0.85669,
0.58541
],
[
0.43381,
0.55011,
-0.92594
],
[
-0.01043,
0.38353,
-0.21607
],
[
0.47466,
0.07765,
-0.38523
],
[
0.47265,
-0.53128,
0.23351
],
[
-0.29469,
0.08096,
-0.02828
],
[
0.12084,
0.84005,
-0.6907
],
[
-0.67977,
0.20977,
0.18929
],
[
0.19866,
0.05611,
0.01058
],
[
0.22206,
0.26646,
-0.22087
],
[
0.2494,
-0.89982,
-0.11011
],
[
-0.93292,
-0.01721,
0.58029
],
[
0.06169,
-0.1708,
-1.2833
],
[
-0.46213,
0.1804,
-0.24198
],
[
-1.65498,
-0.15616,
0.23431
],
[
0.518,
-0.50588,
0.3191
],
[
0.05641,
0.04098,
-0.14186
],
[
-0.27929,
-0.23898,
0.30907
],
[
0.72799,
0.06974,
0.51825
],
[
-0.58277,
-0.48704,
-0.14082
],
[
0.08415,
-0.35305,
0.19388
],
[
-0.02079,
-1.47259,
-1.1846
],
[
-0.66081,
-0.06836,
0.56192
],
[
-0.15616,
-0.53801,
-0.36878
],
[
-0.64839,
-0.66921,
-0.25298
],
[
-0.16723,
0.06679,
0.16391
],
[
-0.35113,
0.44226,
-0.51503
],
[
0.00089,
0.33855,
0.079
],
[
-0.12044,
-0.01108,
-0.57355
],
[
-0.33864,
-0.26526,
0.2544
],
[
0.22663,
-0.70981,
-0.64614
],
[
0.32555,
-0.22038,
-0.6972
],
[
-0.00744,
-1.15603,
-0.14096
],
[
0.83265,
0.20902,
-0.52064
],
[
-0.20966,
-0.26914,
-0.07808
],
[
-0.56487,
0.23935,
0.29317
],
[
-0.59039,
-0.20805,
0.0013
],
[
-0.33514,
-0.34689,
-0.20027
],
[
0.58248,
-1.08047,
0.26913
],
[
0.1869,
-0.44935,
-0.67242
],
[
0.26095,
-0.98485,
-0.06808
],
[
0.25706,
0.44662,
0.2867
],
[
-0.66897,
-0.60788,
-0.44759
],
[
0.16017,
-0.16285,
-0.23706
],
[
-0.68785,
0.99944,
-0.22055
],
[
-0.03407,
0.45983,
-0.0738
],
[
0.10473,
0.1534,
-1.5541
],
[
-0.50738,
0.64537,
1.22999
],
[
0.17128,
1.40221,
0.36326
],
[
0.54717,
0.35169,
-0.32142
],
[
-0.37433,
0.98006,
-0.13563
],
[
-0.04533,
0.02994,
0.40099
],
[
0.14951,
0.11488,
-0.1386
],
[
-2.29777,
-0.4636,
0.98227
],
[
0.01608,
-0.64385,
0.10462
],
[
-0.43171,
0.28239,
-0.3671
],
[
-1.20014,
-0.41245,
-0.51027
],
[
-1.34959,
-0.15135,
0.05978
],
[
-2.36161,
0.07716,
-0.478
],
[
0.18226,
0.02202,
-1.26118
],
[
-0.01942,
0.0654,
-0.22776
],
[
-0.63911,
-0.18373,
-0.35739
],
[
0.06916,
-0.30032,
0.13661
],
[
0.71606,
-0.02154,
0.4864
],
[
1.10093,
0.08452,
0.84355
],
[
-0.83981,
0.02752,
-0.40721
],
[
0.65946,
0.11274,
0.52148
],
[
-0.81187,
-1.02443,
-0.21376
],
[
-0.03559,
-0.78893,
-0.01208
],
[
-0.00379,
0.07336,
0.17532
],
[
0.01253,
-0.05171,
0.06104
],
[
-0.63278,
0.3498,
0.48138
],
[
0.58965,
0.89569,
0.23432
],
[
-0.75597,
-0.12735,
0.67691
],
[
-0.14396,
-0.13024,
-0.63036
],
[
0.92693,
0.86358,
0.52804
],
[
0.16674,
-0.55659,
-0.24912
],
[
-0.66349,
-0.21019,
0.82981
],
[
-0.93032,
-0.90687,
0.42301
],
[
0.06155,
0.06708,
0.02811
],
[
0.40134,
-0.02645,
-0.14114
],
[
0.01862,
-0.65656,
0.54573
],
[
-0.85924,
-0.31196,
0.12188
],
[
0.23369,
-0.20755,
0.32612
],
[
0.65255,
-0.27741,
-0.34726
],
[
0.17486,
-0.37014,
-0.96926
],
[
0.3978,
-0.47579,
0.27375
],
[
0.84702,
-0.95296,
-0.19441
],
[
0.74172,
0.07227,
1.95611
],
[
0.54963,
0.3207,
0.21017
],
[
0.05469,
0.49708,
-3.08284
],
[
-0.38625,
-0.17345,
0.34476
],
[
-0.40234,
0.32283,
0.14023
],
[
-0.02759,
-0.70769,
0.12172
],
[
1.00368,
0.10073,
-1.30007
],
[
0.16517,
-0.67029,
-0.48746
],
[
0.1939,
-0.03551,
-1.07488
],
[
-0.80652,
0.83171,
0.1156
],
[
0.64795,
-0.68521,
-0.33568
],
[
-0.06111,
1.71019,
-1.08194
],
[
-0.16583,
1.02869,
-0.31277
],
[
0.59183,
-0.35622,
-0.28537
],
[
0.75118,
0.35296,
1.26487
],
[
-0.1771,
-0.89315,
0.08594
],
[
-0.12064,
-0.02727,
0.48647
],
[
2.04251,
0.17439,
-1.40903
],
[
0.39813,
-0.38749,
0.65616
],
[
-0.74807,
-0.67642,
-0.47255
],
[
-0.06873,
-0.52193,
-0.13306
],
[
0.60172,
0.14781,
-0.27431
],
[
3.01708,
0.62536,
0.02187
],
[
0.66973,
0.99708,
-0.44757
],
[
1.05316,
-0.60725,
-2.04863
],
[
0.45024,
0.68572,
0.07191
],
[
-0.31455,
-0.02947,
0.1111
],
[
0.06586,
0.15449,
-0.18708
],
[
-1.69546,
1.14677,
-0.27688
],
[
1.00263,
-0.32222,
-0.61067
],
[
0.24518,
-0.86807,
0.62747
],
[
0.40795,
0.03242,
0.64491
],
[
-0.07076,
-0.69267,
-0.29256
],
[
-0.06209,
-0.12785,
0.44651
],
[
-0.4555,
-0.3332,
0.32418
],
[
-0.9354,
-0.06524,
-0.11214
],
[
1.81986,
0.88207,
3.36042
],
[
0.22904,
0.90505,
0.54183
],
[
-2.36457,
-0.37179,
-3.12684
],
[
-0.06896,
-0.58647,
-1.13914
],
[
0.48419,
0.89712,
1.61748
],
[
0.2296,
0.12995,
-0.70238
],
[
-0.22615,
1.72758,
-0.33137
],
[
-1.94221,
-2.19001,
0.72247
],
[
0.65115,
0.86483,
0.57513
],
[
0.12965,
-0.57706,
0.57345
],
[
0.15325,
-0.7559,
-0.12453
],
[
-0.06184,
0.92902,
-0.1289
],
[
0.39146,
-0.20842,
-0.43892
],
[
0.02966,
-0.14123,
0.52711
],
[
-0.04584,
0.43534,
-0.34952
],
[
-0.14433,
0.80598,
1.61274
],
[
-0.78518,
-0.24596,
0.34839
],
[
-0.01939,
-0.59209,
0.55348
],
[
-0.70532,
0.39976,
-0.70764
],
[
0.51113,
0.04482,
0.10866
],
[
-0.13451,
0.72991,
-1.04779
],
[
0.92227,
0.03338,
-0.39592
],
[
0.22173,
0.1469,
0.34104
],
[
-0.93205,
0.55765,
0.0534
],
[
-0.71976,
0.17588,
0.70082
],
[
-0.24508,
0.02818,
0.43462
],
[
0.01461,
0.13871,
0.02102
],
[
-0.68429,
0.12302,
-1.04137
],
[
0.49032,
-0.22035,
-0.26666
],
[
0.5552,
-1.24654,
-1.33977
],
[
0.53179,
0.59472,
-0.09889
],
[
0.43703,
-0.64142,
1.1407
],
[
-0.06992,
0.28896,
1.02026
],
[
-0.1301,
0.1739,
0.70924
],
[
0.07981,
0.76733,
1.01461
],
[
0.57302,
0.70187,
-0.0786
],
[
-0.8512,
0.28178,
-0.29883
],
[
-0.3598,
-0.03434,
-0.62179
],
[
-0.28784,
0.26002,
-0.01459
],
[
0.97174,
-0.2088,
2.10956
],
[
0.20713,
-1.01486,
-0.0653
],
[
-0.63582,
-0.31681,
-0.89008
],
[
0.01188,
-0.2805,
0.47504
],
[
-0.35843,
-0.11134,
-0.08413
],
[
0.23523,
0.52115,
1.23112
],
[
0.23686,
1.21187,
-0.59548
],
[
0.1935,
1.00386,
0.02828
],
[
-0.03286,
-0.55522,
0.51473
],
[
-0.66804,
0.46543,
0.0334
],
[
1.09891,
-0.27421,
0.93294
],
[
-0.83056,
-0.18235,
0.20096
],
[
-0.39057,
-0.23401,
0.66304
],
[
0.88946,
0.16401,
-0.00381
],
[
0.70885,
-1.58907,
0.43437
],
[
0.65671,
0.44239,
1.08052
],
[
0.31092,
0.54928,
-0.11501
],
[
-0.01355,
-0.17962,
-0.45303
],
[
-0.38359,
-0.20919,
0.48199
],
[
-0.25766,
0.55788,
0.77244
],
[
0.40178,
1.56486,
0.24332
],
[
-0.83206,
0.02196,
-0.86374
],
[
-1.02709,
0.4051,
-0.39988
],
[
-1.20618,
-0.14547,
-0.10871
],
[
-0.48331,
0.769,
-1.435
],
[
0.71019,
-1.03091,
-0.42151
],
[
0.81358,
0.78068,
1.15189
],
[
0.2656,
0.03112,
-0.44946
],
[
0.31481,
0.0479,
0.73578
],
[
0.67046,
-0.24946,
0.05188
],
[
-1.31503,
0.3354,
-0.09664
],
[
-0.36364,
0.77805,
-0.99789
],
[
-0.24104,
-0.62411,
-0.78607
],
[
0.8333,
0.60563,
0.15014
],
[
0.76272,
0.36763,
-1.17024
],
[
0.8213,
0.38583,
1.0583
],
[
-0.02601,
0.0843,
1.15608
],
[
-0.00342,
1.16375,
-0.51724
],
[
0.00138,
0.28428,
0.7311
],
[
0.84055,
-0.43557,
1.01992
],
[
1.71768,
0.98739,
-0.00271
],
[
-1.05999,
-0.5718,
-0.18565
],
[
0.65653,
0.20039,
0.2878
],
[
-0.6486,
0.33679,
-0.87961
],
[
1.29076,
-0.39376,
0.53657
],
[
0.43121,
-0.78957,
-0.01842
],
[
-0.2505,
-0.67496,
-0.5517
],
[
0.43943,
-0.35547,
0.67168
],
[
0.27428,
0.287,
0.24458
],
[
-0.41837,
0.56433,
-0.38125
],
[
0.06207,
0.8383,
0.46495
],
[
0.80629,
-0.3077,
-0.38406
],
[
-0.56218,
-1.00997,
-0.05103
],
[
-0.18997,
1.10205,
-0.14261
],
[
0.11655,
0.25774,
-0.51217
],
[
-0.47221,
-0.09258,
1.5054
],
[
1.40933,
-0.94018,
-0.62441
],
[
-0.52468,
-0.37562,
-0.59174
],
[
-0.27455,
-0.21132,
-0.62848
],
[
-0.89472,
-0.30871,
-1.27431
],
[
-0.32257,
0.46583,
0.666
],
[
0.54573,
0.31883,
-0.21319
],
[
-0.15034,
0.53869,
-0.55991
],
[
0.12839,
0.60596,
-0.13927
],
[
0.26213,
-0.43009,
-0.09321
],
[
0.18951,
-1.94059,
0.64118
],
[
-0.51141,
-0.61143,
-0.97217
],
[
0.05048,
0.94667,
-0.94989
],
[
0.01686,
1.74015,
0.60459
],
[
0.52338,
-0.37549,
0.62041
],
[
0.63862,
-1.0789,
-1.37266
],
[
0.95072,
0.66654,
3.58679
],
[
-0.32589,
-0.22026,
-0.66791
],
[
-0.33652,
1.22745,
-1.71095
],
[
0.14116,
0.74938,
0.65695
],
[
-0.94779,
0.7117,
1.52353
],
[
0.62585,
-0.76702,
-0.09734
],
[
-0.01245,
-0.16406,
-0.6594
]
]
| null | [
[
0.5543614766387776,
-0.00005687995040499111,
-0.04603543236058953
],
[
-0.00005687995040499111,
0.6005438488712467,
0.027932203145234338
],
[
-0.04603543236058953,
0.027932203145234338,
0.7314020997727625
]
]
| true | null | null | -447,239.303706 | null | 1.012405 | 3.937835 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:52:28 | 8891317969967104521569497386972582643185694441674585997122175561233719744629784145415436134579660184316679854759567603669253651472487799036786062130145118 | PO_8891317969967104521569497 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "1219171830725113859534311579358185196931445901327277981600244849671334896371631023571911734947554061965244053401655935632255883140389002308571243647871022", "id": "MD_1219171830725113859534311"} | MD_1219171830725113859534311 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:09 | 12848618309307967477652477384916836552883613744228800460681645203885340383069513673948551358977214505665280801319705495415634913492615152046035489857533133 | CO_1284861830930796747765247 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb72Te108 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 180 | [
[
19.2,
0,
0
],
[
0,
19.2,
0
],
[
0,
0,
19.2
]
]
| [
[
13.2843456,
12.2810304,
10.0347648
],
[
-1.7601792,
-0.4008192,
12.4095552
],
[
18.4727232,
12.1193472,
22.6880832
],
[
17.1363648,
17.962176,
17.6377344
],
[
14.918208,
15.9260544,
-0.2274816
],
[
19.3110336,
6.1243584,
2.8786368
],
[
6.0792,
1.6573056,
-9.6126912
],
[
10.3922112,
-6.2997504,
9.4479744
],
[
22.7472576,
-7.3075392,
9.8840064
],
[
11.3746368,
27.1325952,
6.94752
],
[
-7.8606528,
19.5016704,
2.5883136
],
[
12.2378304,
29.1288,
3.0778752
],
[
15.9201792,
7.8377856,
5.9225856
],
[
-11.9020032,
20.4605376,
23.9702784
],
[
17.019936,
20.9475648,
7.0561536
],
[
5.9002944,
22.2363072,
1.0607616
],
[
25.9739328,
17.2955712,
2.0060544
],
[
15.6652416,
1.3070208,
-8.6507136
],
[
12.9961152,
17.2406016,
9.9439104
],
[
13.9454976,
17.198688,
24.463872
],
[
29.026752,
11.3316288,
0.3171072
],
[
8.9357184,
18.0242112,
11.5581504
],
[
16.0866048,
-6.4796928,
20.8086144
],
[
26.52672,
5.737728,
10.8123072
],
[
16.8683712,
14.813472,
28.2887424
],
[
17.5094016,
0.0265536,
4.6037376
],
[
25.8412416,
11.2749504,
-0.0456768
],
[
15.0874368,
19.480032,
1.1320512
],
[
6.829248,
8.882592,
6.2028288
],
[
12.6297408,
12.0967488,
1.0138368
],
[
-0.089856,
15.2913984,
1.654752
],
[
2.7953856,
20.5266816,
13.5725568
],
[
29.91264,
23.5763712,
16.956672
],
[
1.3073856,
14.97024,
12.6541248
],
[
16.0848576,
7.7357568,
21.2573568
],
[
0.7660224,
0.955104,
0.9188928
],
[
30.4265664,
21.0555072,
24.3117696
],
[
13.3306368,
3.4020672,
-3.2974848
],
[
8.7998976,
3.7914624,
7.863072
],
[
1.615104,
0.6355776,
10.0018368
],
[
22.7218368,
19.8893184,
21.9229248
],
[
-0.5417664,
8.7647808,
-13.1270784
],
[
10.7487936,
14.4427776,
6.9309696
],
[
6.7121088,
11.7796224,
8.2464576
],
[
25.3867584,
25.0555584,
19.55472
],
[
11.7300672,
-4.0638528,
2.3062848
],
[
7.65504,
9.2406528,
10.4173248
],
[
20.3081088,
12.4818432,
20.488704
],
[
11.5568448,
16.2061632,
-4.7155584
],
[
22.7515008,
-4.5241344,
18.508224
],
[
13.2773184,
-8.5425792,
14.324544
],
[
14.3644224,
12.5716032,
5.898624
],
[
13.285344,
4.1474496,
5.6402304
],
[
7.0092096,
10.0908864,
-4.1480064
],
[
-2.8536384,
18.6000192,
-10.6362816
],
[
8.9209344,
-1.0046976,
-2.9001024
],
[
13.3315584,
-8.9808768,
18.2050752
],
[
0.4603008,
16.443648,
-2.354688
],
[
16.3992192,
2.948448,
19.9738368
],
[
3.0546624,
13.6765824,
3.4030272
],
[
0.781536,
11.7333504,
9.5724288
],
[
15.7385472,
9.0667968,
11.17008
],
[
18.7108416,
14.1144576,
24.9572928
],
[
4.4865024,
17.282496,
15.201312
],
[
21.7593216,
29.29152,
5.2013184
],
[
12.8245248,
0.6991488,
-2.0819136
],
[
24.5020224,
13.7002944,
6.6461568
],
[
5.1867648,
13.3867008,
13.5376896
],
[
5.0991552,
2.8977216,
3.9503616
],
[
15.4820352,
13.9683264,
-5.6960832
],
[
12.4662528,
6.087648,
12.6909696
],
[
7.5439872,
14.0986368,
10.3559424
],
[
10.9516608,
17.0156928,
4.1876928
],
[
14.04,
7.1613888,
14.9317248
],
[
23.769792,
1.35984,
26.331264
],
[
25.9186368,
8.853888,
-1.3477056
],
[
19.3671168,
21.1575168,
31.4892864
],
[
26.53056,
6.0162624,
15.256896
],
[
25.5679872,
27.3161856,
3.6011328
],
[
-15.3450624,
22.1977728,
11.0759424
],
[
28.2465024,
22.6260672,
-8.2445376
],
[
13.5487488,
0.20688,
7.24608
],
[
15.189888,
-6.9333312,
16.3602624
],
[
20.0898624,
6.2524224,
25.1056896
],
[
28.298976,
5.8540224,
0.9651456
],
[
15.4827648,
-2.8209408,
11.5784832
],
[
22.4960832,
18.0991488,
7.928928
],
[
-2.5250688,
31.6928832,
11.0472
],
[
11.044416,
-3.432768,
11.6238912
],
[
12.5631552,
9.606912,
11.391552
],
[
1.9457856,
12.561408,
6.6192
],
[
4.56,
33.8579328,
10.7023488
],
[
27.8130624,
6.7687296,
7.5514944
],
[
9.1110144,
26.8271808,
12.3345792
],
[
-5.7042048,
21.8296128,
19.101888
],
[
-3.0334464,
10.343904,
-5.2636992
],
[
17.8441344,
17.9182272,
1.5174912
],
[
5.2326528,
11.6009664,
4.5264576
],
[
24.6317184,
18.1372608,
4.4934528
],
[
22.1936448,
9.3655872,
-11.217216
],
[
10.543872,
11.9872896,
16.411488
],
[
3.784608,
6.9251136,
4.6351104
],
[
0.7139904,
2.2004352,
-11.9257344
],
[
5.8349568,
4.2418368,
7.7857344
],
[
14.8865856,
23.8578624,
2.9544576
],
[
13.095264,
14.1930624,
17.5845696
],
[
2.9690688,
22.5873216,
1.0198272
],
[
5.8833792,
0.6618432,
-4.2561792
],
[
2.8293504,
14.4394176,
15.2086656
],
[
1.3561728,
18.923808,
5.8066176
],
[
-4.6146624,
0.7166208,
23.0851968
],
[
11.7540288,
22.9202688,
27.4807104
],
[
13.7305728,
14.8163136,
7.8732864
],
[
5.8491648,
16.0174272,
-1.6722624
],
[
5.7712896,
4.6999872,
-6.0187008
],
[
-10.7967168,
0.8740224,
1.964832
],
[
16.2848832,
29.1418368,
19.2159936
],
[
8.9813376,
14.5852224,
14.7017088
],
[
31.5926016,
3.2914944,
13.205472
],
[
15.3251712,
25.4381184,
-7.0198464
],
[
18.9280128,
17.7825408,
-9.4038336
],
[
9.2088192,
3.799104,
4.5982464
],
[
4.9654272,
18.7820544,
0.4250304
],
[
-2.0742912,
5.2272192,
4.7729856
],
[
-11.3472576,
-2.4723648,
8.8796544
],
[
4.4726208,
-12.2197056,
7.4630208
],
[
-4.805856,
16.5984384,
15.6986688
],
[
8.7975744,
13.9564416,
0.9904704
],
[
9.9180672,
10.131456,
-10.49328
],
[
-0.940032,
15.799488,
14.1502656
],
[
-9.3208512,
-9.5958528,
15.1192512
],
[
9.6986688,
4.3753344,
14.1987072
],
[
17.557344,
6.2257728,
0.2995392
],
[
19.6689216,
31.2211584,
12.6814656
],
[
-8.5618752,
18.8879808,
14.0911296
],
[
12.56208,
13.2300864,
13.2157824
],
[
35.1368256,
26.1161088,
8.9968896
],
[
21.6498816,
28.9581312,
1.3933824
],
[
-0.5724672,
21.7874688,
22.2020544
],
[
6.1570368,
4.1724672,
17.220384
],
[
12.2757504,
6.3402816,
28.571424
],
[
21.148416,
16.9393536,
19.5164544
],
[
14.7473664,
15.2904192,
2.7579456
],
[
6.6741312,
12.7203264,
16.4152896
],
[
21.963456,
17.972448,
-7.03152
],
[
15.5835456,
-0.1020096,
-3.9365184
],
[
-12.3798144,
16.1938176,
13.4276352
],
[
16.8109056,
16.58784,
-13.434624
],
[
12.0904512,
-12.7587264,
4.6458048
],
[
20.5990464,
16.2570816,
4.1812416
],
[
18.1261824,
20.6729664,
17.7935808
],
[
39.1510272,
-4.5520512,
9.5227776
],
[
9.422592,
7.8646464,
17.959008
],
[
24.4673088,
17.9491392,
-9.0282816
],
[
28.5478464,
8.5765056,
22.1246208
],
[
10.1603136,
-3.2854272,
17.3080128
],
[
11.5775232,
13.1131776,
4.4995392
],
[
3.167808,
10.9840512,
-6.5421312
],
[
13.0552512,
7.7226432,
20.2872576
],
[
5.230944,
14.408544,
1.8506304
],
[
10.0495488,
1.1252352,
-1.157376
],
[
8.064096,
13.0016256,
-13.3003968
],
[
12.2692224,
-12.3549504,
17.256864
],
[
10.7103936,
0.575328,
9.8832384
],
[
28.6455744,
29.1633024,
5.404224
],
[
8.7420672,
0.8651712,
7.7912448
],
[
13.488,
10.5867264,
7.6389888
],
[
13.4638848,
19.3417536,
11.862336
],
[
-7.3517376,
17.418624,
0.1852416
],
[
1.9432896,
-0.3379968,
-3.143232
],
[
7.6399488,
30.6526464,
31.63776
],
[
-0.2099328,
7.41456,
8.941248
],
[
-2.034048,
12.0141888,
26.4587904
],
[
2.8771968,
25.8682368,
1.7957568
],
[
-0.42,
8.9309952,
3.0285504
],
[
7.4068416,
1.3341312,
12.4848192
],
[
-4.067424,
10.6039104,
22.9120704
],
[
18.7574208,
8.7924672,
11.387808
],
[
23.1061056,
11.13792,
18.3397632
],
[
17.2881216,
14.2977408,
18.350112
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1300378066614202647890982317932763374006906246008018808299844925543317788566342486325581472069515053424605332075502677511061165763122476862012191714072201 | 1 | CASTEP | PBEsol | null | [
[
-0.31328,
-0.27089,
0.23372
],
[
0.08773,
0.27396,
-0.5946
],
[
-0.27147,
0.213,
-0.22246
],
[
0.30029,
0.25212,
0.13472
],
[
-0.1703,
0.2951,
0.14663
],
[
0.12705,
-0.3235,
-0.32817
],
[
-0.19008,
-0.07067,
0.35483
],
[
0.25765,
-0.22412,
-0.10074
],
[
1.14099,
0.07133,
0.47255
],
[
-0.68309,
-0.1759,
0.06199
],
[
-0.55569,
-0.25096,
0.04854
],
[
0.54609,
-0.28146,
-0.54589
],
[
0.07537,
-0.60926,
0.25352
],
[
0.34172,
0.06804,
-0.40777
],
[
0.30396,
-0.09042,
-0.37676
],
[
-0.57058,
0.00459,
0.31272
],
[
-0.43348,
0.44061,
0.33841
],
[
0.31682,
0.04465,
0.65874
],
[
-0.02651,
0.04257,
0.21123
],
[
0.42802,
0.40313,
0.37107
],
[
0.25537,
0.77208,
-0.15069
],
[
0.1559,
0.1289,
-0.20396
],
[
0.03389,
-0.70741,
0.20539
],
[
-0.07112,
-0.28318,
0.73226
],
[
0.06677,
-0.79089,
0.50051
],
[
0.24171,
0.21054,
0.34769
],
[
-0.32406,
0.81383,
-0.04677
],
[
0.37461,
0.09582,
-0.11832
],
[
0.21981,
0.03238,
0.60366
],
[
-0.41319,
-0.28233,
0.37781
],
[
0.2236,
-0.05976,
-0.04596
],
[
0.15866,
-0.21488,
-0.59907
],
[
0.61518,
-0.17039,
-0.49726
],
[
-0.04515,
-0.44033,
0.26908
],
[
-0.78837,
0.61367,
-0.2529
],
[
-0.46072,
0.15337,
0.12587
],
[
-0.00109,
0.74139,
0.42736
],
[
-0.48375,
-0.10332,
0.43363
],
[
-0.01443,
0.06628,
-0.51582
],
[
0.34936,
0.63015,
-0.09268
],
[
0.45828,
0.20386,
0.2885
],
[
0.32857,
0.10327,
0.16576
],
[
-0.16292,
-0.16248,
0.0769
],
[
0.22025,
0.81693,
0.00699
],
[
0.54728,
-0.29405,
0.06145
],
[
0.05359,
-0.15784,
-0.99002
],
[
0.67294,
0.30425,
0.38578
],
[
0.50879,
0.34263,
0.50062
],
[
0.05091,
-0.36976,
0.05772
],
[
0.32515,
-0.04654,
0.39793
],
[
0.56766,
-0.13685,
-0.2223
],
[
0.5181,
0.12667,
-0.25705
],
[
-0.11243,
-0.70961,
0.10627
],
[
0.19248,
0.21008,
0.13997
],
[
-0.38434,
-0.26126,
-0.34438
],
[
-0.44063,
1.09287,
-0.02051
],
[
1.05261,
-0.69299,
0.40946
],
[
-0.11826,
0.27745,
-0.30748
],
[
0.33647,
-0.19154,
0.52627
],
[
-0.84257,
0.03193,
0.18239
],
[
-0.88784,
0.49865,
0.09115
],
[
0.09814,
-0.25058,
0.52351
],
[
0.31304,
-0.19922,
-0.23341
],
[
-0.21804,
0.07534,
-0.1175
],
[
0.49371,
0.00835,
0.12056
],
[
-0.285,
0.33615,
-0.39458
],
[
-0.14762,
-0.40753,
-0.42544
],
[
-0.49037,
0.39293,
-0.18218
],
[
-0.12738,
0.07907,
-0.71231
],
[
-0.00353,
0.0272,
-0.30263
],
[
0.33398,
0.51427,
0.14497
],
[
-0.40061,
-0.12861,
-0.58291
],
[
-0.26954,
0.93342,
0.23495
],
[
-0.42987,
-0.39772,
-0.27714
],
[
-0.03257,
0.30817,
-0.1187
],
[
-0.17802,
-0.64398,
-0.14108
],
[
-0.02351,
-0.26273,
-0.07564
],
[
0.09137,
-0.57245,
-0.04035
],
[
-0.25445,
-0.50708,
-0.35778
],
[
0.0301,
-0.42019,
0.28217
],
[
-0.05736,
0.33246,
-0.42258
],
[
0.30811,
-0.36892,
0.02053
],
[
-0.93264,
0.126,
0.13836
],
[
-0.50447,
0.00151,
-0.15453
],
[
-0.55992,
0.50898,
-0.40802
],
[
0.00728,
-0.55072,
-0.37511
],
[
-0.011,
-0.22603,
0.23784
],
[
-0.2975,
0.60807,
0.12839
],
[
0.17918,
0.14939,
-0.74137
],
[
0.39411,
0.35416,
0.04135
],
[
-0.13158,
0.22912,
0.34461
],
[
-0.05108,
-0.53312,
0.46712
],
[
0.18702,
0.68571,
0.04858
],
[
-0.54545,
-0.2382,
-0.43612
],
[
-0.22934,
-0.08552,
0.21236
],
[
-0.47927,
0.11336,
-0.3248
],
[
-0.38386,
0.61292,
-0.14094
],
[
-0.4996,
-0.1889,
0.64583
],
[
0.06604,
-0.32201,
-0.691
],
[
-0.31796,
-0.00959,
-0.45767
],
[
0.19835,
-0.02225,
0.54844
],
[
0.05174,
0.28666,
-0.36124
],
[
-0.3348,
-0.5756,
0.14998
],
[
0.11351,
-0.29999,
0.05798
],
[
0.20897,
-0.08861,
0.11004
],
[
0.46833,
-0.51972,
-0.31552
],
[
0.17363,
-0.39977,
0.32341
],
[
-0.21871,
-0.10031,
-0.19537
],
[
0.37144,
0.03442,
-0.2356
],
[
-0.40478,
0.36938,
-0.42093
],
[
0.04658,
-0.45987,
0.20951
],
[
0.74607,
0.36632,
-0.10265
],
[
-0.14592,
0.12785,
0.06035
],
[
-0.07496,
0.13803,
-0.04328
],
[
0.03499,
0.16823,
-0.4738
],
[
0.25267,
-0.43721,
0.68044
],
[
-0.67072,
0.20526,
0.13054
],
[
-0.36377,
0.13956,
-0.16956
],
[
-0.19752,
-0.26585,
-0.19338
],
[
0.02202,
0.69114,
0.03039
],
[
-0.49082,
0.03256,
0.38682
],
[
-0.10175,
-0.44661,
0.41479
],
[
-0.06736,
0.02137,
0.24413
],
[
-0.49687,
0.40407,
0.22007
],
[
-0.19774,
-0.09455,
0.51091
],
[
0.37455,
-0.02762,
0.41766
],
[
0.00308,
-0.39924,
0.05644
],
[
0.49693,
-0.48929,
0.00745
],
[
-0.53339,
0.3499,
0.6161
],
[
-0.14315,
0.04547,
-0.14094
],
[
-0.3498,
0.08264,
0.27244
],
[
0.13932,
0.40349,
0.54102
],
[
0.34408,
-0.37031,
0.10165
],
[
0.33364,
0.22421,
-0.6266
],
[
-0.07823,
0.12828,
0.1457
],
[
0.64523,
-0.1038,
-0.28003
],
[
0.39296,
0.07517,
-1.00285
],
[
0.04158,
0.07146,
-0.25016
],
[
-0.01227,
-0.19238,
-0.57816
],
[
0.34119,
0.63613,
-0.04448
],
[
0.15971,
-0.37165,
-0.33193
],
[
-0.05208,
-0.29017,
-0.15012
],
[
-0.04853,
-0.00711,
-0.26824
],
[
0.11056,
-0.65127,
-0.16947
],
[
0.43031,
0.44556,
0.11882
],
[
0.39105,
0.17437,
-0.22823
],
[
0.25148,
-0.64185,
0.14368
],
[
-0.1703,
0.20011,
0.11373
],
[
-0.13055,
0.10553,
-0.11556
],
[
0.00694,
-0.71135,
-0.1936
],
[
0.21561,
-0.02286,
0.25298
],
[
-0.54461,
-0.18195,
-0.10439
],
[
0.12026,
-0.0576,
-0.01949
],
[
0.19234,
-0.19675,
0.14502
],
[
0.21553,
0.29915,
-0.30552
],
[
0.47,
-0.09346,
0.62671
],
[
-0.03213,
-0.3663,
0.60937
],
[
0.1444,
0.48907,
-0.22393
],
[
-0.02984,
0.97279,
0.23795
],
[
0.12732,
0.19535,
-0.77309
],
[
0.05637,
-0.36953,
-0.61242
],
[
0.07717,
0.15888,
0.54845
],
[
0.02973,
-0.10104,
-0.07964
],
[
0.01129,
-0.34674,
0.24425
],
[
0.2099,
-0.27304,
-0.21411
],
[
0.03227,
-0.44031,
0.05106
],
[
-0.13117,
-0.24295,
0.19113
],
[
-0.38367,
0.06566,
-0.00404
],
[
0.07857,
-0.54877,
-0.16127
],
[
0.26134,
-0.35699,
0.2076
],
[
-0.16241,
0.11046,
-0.45875
],
[
-0.77843,
0.05232,
-0.01739
],
[
-0.17764,
0.4895,
-0.15022
],
[
0.17227,
0.3242,
-0.25187
],
[
0.06815,
0.04149,
0.09351
],
[
-0.10434,
0.14979,
0.15635
],
[
-0.19383,
0.14105,
0.19387
],
[
-0.24506,
0.10038,
-0.16872
],
[
-0.13883,
-0.17816,
0.52619
],
[
0.24371,
0.13859,
0.48477
]
]
| null | [
[
-0.59221743957316,
-0.06785973607372976,
0.009668999085358098
],
[
-0.06785973607372976,
-0.550905746928738,
0.023409692626856816
],
[
0.009668999085358098,
0.023409692626856816,
-0.6592659800695913
]
]
| true | null | null | -232,959.724777 | null | 0.577848 | 1.325096 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:05:51 | 4429490143756399345180008765069237813710988598346173103985324466901705863303375869933263733341085529432840557737823983883645597906537911838485622456141745 | PO_4429490143756399345180008 | {"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"} | MD_7169893568233773972455451 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12857311737309732672395310287113851363212382533341272806292364656675914180944977625950451705395535552268547319444050778117496306580978723051386509256731030 | CO_1285731173730973267239531 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge64 | Ge | A | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
]
| [
"Ge"
]
| [
1
]
| 1 | 64 | [
[
10.849547,
0,
0
],
[
0,
11.276362,
0
],
[
-0.553472,
0.73179,
10.81198
]
]
| [
[
2.13321489,
6.19569261,
8.3260355
],
[
-0.45921652,
0.49672467,
5.18709065
],
[
6.27926565,
10.49123775,
9.50286546
],
[
3.95497727,
1.56150305,
4.32635974
],
[
6.39959476,
1.59174166,
6.75655767
],
[
0.10819548,
5.58515395,
0.08321981
],
[
2.55107693,
5.83903377,
2.96803988
],
[
3.72887779,
2.19716013,
9.34445914
],
[
8.21215538,
2.76772092,
0.15169208
],
[
1.36091038,
7.10428045,
1.14412372
],
[
2.42494153,
9.04125255,
5.43016559
],
[
3.93158129,
7.27754356,
3.94494552
],
[
7.73578435,
6.10399461,
7.96585601
],
[
-0.00134249,
8.5292988,
2.67891672
],
[
-0.53545423,
3.4400673,
8.09831358
],
[
3.63599511,
10.27281757,
6.57816
],
[
1.18777736,
7.1051759,
6.75377899
],
[
2.72744202,
3.32962927,
5.39235609
],
[
5.21728371,
2.76082115,
2.97066719
],
[
6.58438372,
1.51614265,
1.44482651
],
[
3.64040769,
7.91086603,
9.43586362
],
[
-0.28252933,
9.1237443,
8.08792326
],
[
1.01799125,
10.05556945,
3.82071587
],
[
8.00687118,
5.68270077,
2.48392266
],
[
6.79815078,
4.5391644,
4.13930167
],
[
9.33109669,
7.14188644,
3.97356483
],
[
5.28794038,
8.9542581,
2.86015794
],
[
3.9711988,
4.1650511,
1.36420158
],
[
3.78816682,
10.26670491,
1.62998167
],
[
8.03867729,
8.85055818,
5.60510342
],
[
0.04086033,
-0.09240633,
-0.14922695
],
[
7.97977607,
0.10305778,
2.76185542
],
[
8.01320595,
8.48586714,
0.09428047
],
[
8.91896127,
2.31364363,
9.40175182
],
[
6.67924697,
4.79319353,
9.55539006
],
[
6.79558527,
9.94836097,
4.1042168
],
[
7.81747157,
3.05232841,
5.40746043
],
[
9.36206207,
1.7495401,
4.1456483
],
[
9.12783778,
7.46138568,
9.62639233
],
[
5.53795086,
5.64976105,
0.04397232
],
[
2.21163903,
0.55611233,
8.33635013
],
[
2.55999815,
-0.08950447,
2.6557899
],
[
7.72190992,
0.61493637,
7.97174854
],
[
6.48545503,
7.2160692,
1.54173429
],
[
9.45181894,
10.33205899,
6.68688527
],
[
1.00700491,
4.76130507,
9.44244812
],
[
0.66027305,
10.54141337,
9.49780545
],
[
0.10336512,
6.01942953,
5.54336702
],
[
6.60583898,
7.22613401,
6.59728639
],
[
2.58313648,
8.41518904,
0.08498216
],
[
4.96035548,
6.19742834,
5.46525046
],
[
5.45704247,
0.56754772,
5.36213661
],
[
-0.18580073,
2.95318025,
2.55375724
],
[
5.37020928,
0.19003802,
-0.13582009
],
[
2.69825079,
2.74856125,
0.07903557
],
[
4.69776728,
9.05058946,
7.84277243
],
[
9.47560971,
4.33324608,
1.29634559
],
[
0.99824501,
1.84733382,
6.90153551
],
[
1.11494017,
4.48851051,
3.99668084
],
[
3.62841922,
4.61143659,
6.74586462
],
[
9.69563758,
9.98374869,
1.44557254
],
[
1.31923225,
1.59095946,
1.38965298
],
[
9.02807971,
4.83488297,
6.8142504
],
[
5.18284544,
3.3325876,
8.17371632
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3160064265493858214185565117149478955683650848214116893447658533744226146505345674335362751550694237623764480370511443011927781516922166088264274242270192 | 1 | CASTEP | PBEsol | null | [
[
5.67337,
-0.16587,
2.21316
],
[
7.59985,
-6.25545,
5.29315
],
[
-1.6106,
1.14836,
-2.20738
],
[
-5.28573,
0.50741,
-2.28516
],
[
0.26045,
7.76381,
2.62293
],
[
2.25017,
-2.95393,
-0.07423
],
[
0.37266,
-0.32361,
-3.93447
],
[
-4.33894,
0.32067,
-0.04201
],
[
0.54684,
-2.05754,
1.9727
],
[
-1.51636,
-1.98066,
4.75678
],
[
-2.68552,
-4.73895,
-2.65997
],
[
-1.1638,
4.11031,
-0.69618
],
[
1.32804,
0.53957,
5.01329
],
[
-0.78458,
-3.66722,
-0.97031
],
[
2.38762,
0.35523,
-0.69082
],
[
0.2988,
7.3943,
-0.06852
],
[
2.17713,
9.44488,
1.11418
],
[
-3.78233,
-4.03536,
-2.46109
],
[
1.70986,
2.92421,
-1.88236
],
[
0.22942,
-0.21347,
-0.06144
],
[
-1.43465,
-1.88414,
1.65001
],
[
0.48086,
-4.75158,
0.8085
],
[
-0.13144,
1.84364,
3.35838
],
[
0.10331,
0.8649,
1.28964
],
[
-3.19073,
0.77295,
-1.0675
],
[
0.3437,
0.60407,
0.90918
],
[
-1.41738,
-2.36136,
-1.38199
],
[
0.79377,
1.62047,
1.33143
],
[
9.93731,
-7.47719,
-10.18443
],
[
0.76311,
-2.35533,
-0.40581
],
[
-1.85808,
3.83512,
1.83614
],
[
1.85789,
0.75215,
-0.87673
],
[
2.30251,
-1.49741,
1.34399
],
[
-0.52173,
-3.13948,
0.88896
],
[
-3.61429,
1.98156,
-1.69514
],
[
-0.35377,
2.24604,
1.36694
],
[
1.35807,
-0.22441,
1.85511
],
[
-6.16692,
5.71199,
-6.08597
],
[
-3.2365,
3.72583,
-3.35022
],
[
-0.59721,
-0.81354,
-0.66627
],
[
1.86104,
-0.51077,
-0.76084
],
[
-8.26194,
9.50823,
7.99693
],
[
4.32745,
-3.41997,
4.3961
],
[
0.42814,
0.93166,
-0.5339
],
[
-2.6325,
2.00349,
-0.28641
],
[
-3.4378,
-1.09377,
1.24241
],
[
2.99293,
-1.15578,
0.09213
],
[
-6.98202,
-5.0584,
-5.80439
],
[
-2.53553,
4.2658,
-1.06585
],
[
3.82403,
3.50079,
-2.19582
],
[
1.78978,
-3.44218,
1.29495
],
[
-1.36856,
-8.31705,
-3.1726
],
[
1.16333,
-0.4333,
2.16672
],
[
1.5955,
-3.21888,
2.86508
],
[
2.07942,
-0.39119,
-1.11184
],
[
5.73527,
-2.54595,
2.75124
],
[
-0.78922,
0.67917,
-0.50862
],
[
-0.66151,
1.2004,
-2.10699
],
[
-0.81672,
-1.66057,
1.12858
],
[
2.6093,
3.80622,
4.13461
],
[
-3.1759,
0.6875,
-1.12961
],
[
-0.93181,
-2.61856,
0.06662
],
[
2.38126,
-2.00354,
-3.35279
],
[
1.72188,
1.71563,
-1.98218
]
]
| null | [
[
0.7966802530770674,
-0.050878361851718304,
0.38458702579104387
],
[
-0.050878361851718304,
0.6738209305482293,
-0.33865915565773824
],
[
0.38458702579104387,
-0.33865915565773824,
0.9430835904618154
]
]
| true | null | null | -162,360.796429 | null | 4.652225 | 16.074238 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:50:17 | 5098308260395231568535377358868494556353286047397872643070597691336636248858461702886114930074854855656836526659576089594608399411033560344043108296490140 | PO_5098308260395231568535377 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "spc_ele_cryst", "hash": "1406383406495818635985055412089368180179295071351469529322162521485023015689134506503088551415028905432151238287189538657629899480462676899181405964420533", "id": "MD_1406383406495818635985055"} | MD_1406383406495818635985055 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12868931802149930107978233574424373287655886114568103953982158580175762121356122827111963613540253564897473012186414771707913364636623781725056794509579081 | CO_1286893180214993010797823 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
SbTe | SbTe | AB | [
51,
52
]
| [
"Sb",
"Te"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
7.2,
10,
10
],
[
12.8,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3652176812218340883956658072321656868726217393906950591595714911865131643453037931207294665574002560259938287159979829019532688695151567675307905232726841 | 1 | CASTEP | PBEsol | null | [
[
0.22918,
-0.00001,
-0.00001
],
[
-0.22918,
0.00001,
0.00001
]
]
| null | []
| null | null | null | -2,943.729027 | null | 0.22918 | 0.22918 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:50:17 | 4749710759539948594709580154147418088910818496745084185841263356581178582207231096270333064600969443918566642502308810873646433939009165449045570953098933 | PO_4749710759539948594709580 | {"config-type": "dimer", "masses": [121.76, 127.6], "sub-config": "dimer", "hash": "6515008115902207792427764327069119881771508369463765552696522573764978900341385467272551511968839744382490372532353233233123211419700549454455532510838416", "id": "MD_6515008115902207792427764"} | MD_6515008115902207792427764 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 12873775915736050114576598523029571058675907155269015081979187688905089551151032683696718170472926385738161212254511571300656883340428042196203494572154180 | CO_1287377591573605011457659 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
18.267405,
0,
0
],
[
0,
18.267405,
0
],
[
0,
0,
18.267405
]
]
| [
[
16.352506,
6.81991645,
2.60858543
],
[
14.24939793,
4.98152134,
8.71934295
],
[
3.72300674,
13.08289625,
3.73453348
],
[
7.55448534,
11.55479129,
3.23250865
],
[
4.98276353,
15.51500029,
16.98079513
],
[
7.52686502,
8.94370322,
18.42240393
],
[
3.09608767,
1.12247724,
12.36829364
],
[
4.46060802,
3.67587684,
4.06610514
],
[
2.32116608,
13.56440678,
14.75849224
],
[
12.73700294,
7.25031478,
12.76140819
],
[
11.78749976,
6.98465191,
3.53414004
],
[
18.03929991,
15.06180424,
7.08526877
],
[
3.6321264,
15.7785076,
14.73319189
],
[
7.32948571,
10.93919801,
9.2582314
],
[
3.44453842,
1.3574874,
17.03210827
],
[
11.71559926,
10.43180257,
0.9624913
],
[
2.90035243,
16.65380858,
2.60717884
],
[
16.34669697,
11.87770421,
12.47349562
],
[
1.73220668,
2.54170846,
9.45442333
],
[
7.58148456,
1.73752249,
14.79219561
],
[
14.13760141,
2.2324413,
3.45423841
],
[
1.00277093,
9.93014309,
7.57109041
],
[
5.40179953,
1.58073336,
7.81373635
],
[
9.63709738,
5.77450939,
10.53559796
],
[
4.82356309,
6.54543042,
8.09885401
],
[
15.54579913,
8.17764132,
5.10690881
],
[
16.08799398,
1.95101366,
9.68386194
],
[
7.29218367,
16.17100107,
5.8967366
],
[
14.0317966,
2.95760247,
13.76330229
],
[
11.51789113,
2.43884471,
14.35299239
],
[
8.99691617,
6.41039776,
14.21859909
],
[
11.20219384,
16.12440092,
3.50856568
],
[
4.94166187,
18.08619234,
10.48640384
],
[
9.71343687,
7.08512263,
0.54246886
],
[
4.84321882,
10.56020416,
15.75600216
],
[
1.08928536,
0.31531368,
5.34984703
],
[
16.29569437,
16.68849838,
3.02902803
],
[
14.30799977,
13.30089946,
15.19630714
],
[
3.84611079,
15.93569862,
6.59787614
],
[
11.78899769,
0.53576472,
12.33250779
],
[
8.1350052,
10.94699819,
14.53000354
],
[
11.05769866,
12.98869124,
15.6292081
],
[
1.34559532,
4.56398327,
16.52129683
],
[
0.50346795,
8.56220673,
17.66079928
],
[
14.83819293,
12.38089815,
7.17841427
],
[
0.21458721,
14.11350671,
2.44772267
],
[
8.7882476,
13.28749119,
10.05330194
],
[
0.94044254,
-0.11168691,
17.62380779
],
[
8.43868254,
17.693297,
16.14020222
],
[
1.67411633,
5.48981189,
11.95029887
],
[
6.58364583,
7.28010891,
3.34101704
],
[
10.34919736,
7.9345935,
8.81575832
],
[
15.83199457,
0.25442842,
6.15445315
],
[
2.5402288,
9.85223261,
9.92073538
],
[
17.84230422,
14.66200381,
12.18399379
],
[
6.61280061,
2.35185532,
10.05989647
],
[
9.78701797,
3.15911022,
5.34763667
],
[
7.98128499,
17.06590297,
12.00139281
],
[
1.35469249,
8.96801714,
14.3128041
],
[
7.6830148,
8.94642506,
6.07396696
],
[
11.18089404,
11.02770359,
5.01551698
],
[
18.11470776,
2.48577367,
17.86360401
],
[
7.17859695,
13.99900661,
16.80619527
],
[
3.70141467,
16.26849421,
11.97779132
],
[
5.9238089,
4.98166748,
16.10880055
],
[
7.78832639,
17.05220242,
2.0626823
],
[
18.09830363,
3.49166833,
13.02659611
],
[
1.09235428,
3.57958935,
2.19828125
],
[
14.98190261,
9.28307507,
0.03154781
],
[
0.54791255,
10.35350847,
11.7877007
],
[
3.82101137,
3.80723775,
8.19729705
],
[
5.41308879,
7.97892849,
12.99119388
],
[
14.33240502,
1.0118133,
18.00809919
],
[
9.14241605,
0.34857862,
5.99830337
],
[
11.46190153,
1.76141626,
0.16784092
],
[
0.20373637,
5.09930957,
8.94123712
],
[
11.75849112,
16.32959868,
13.79390019
],
[
16.28279759,
13.22289764,
5.13474834
],
[
12.28099371,
10.85529582,
12.35640156
],
[
4.67185229,
10.9374078,
6.9070885
],
[
0.95854554,
6.20857947,
5.35472443
],
[
14.80039767,
9.34889253,
9.36690419
],
[
17.29809996,
5.74637759,
14.85529122
],
[
5.94943806,
6.5845044,
0.80097091
],
[
18.09470495,
14.86060704,
15.10950043
],
[
0.33982854,
8.47755558,
3.29180465
],
[
3.55858183,
13.46079406,
-0.05617227
],
[
11.81289145,
4.52509196,
6.94638169
],
[
11.96440131,
14.52010261,
7.86579845
],
[
10.05640739,
8.59662253,
11.71010077
],
[
1.84535499,
13.00750667,
12.16410058
],
[
17.80759615,
2.70523827,
7.40931427
],
[
15.31539235,
3.11504924,
1.20477189
],
[
5.00040984,
10.67899709,
3.8620217
],
[
12.29990047,
8.09907322,
17.3000911
],
[
14.0300064,
1.97001176,
8.08780223
],
[
12.85720246,
11.74089961,
9.61760606
],
[
13.95819723,
9.60476407,
6.63327837
],
[
17.11949954,
4.51835129,
4.02608126
],
[
1.3516601,
17.51380147,
15.02360709
],
[
9.1230526,
15.99850196,
18.1898964
],
[
7.26218859,
8.10364007,
8.66603866
],
[
1.32800381,
15.57329158,
0.39806502
],
[
3.91755461,
3.49084629,
11.20029403
],
[
4.79904823,
17.65889947,
0.39956295
],
[
3.69998981,
10.24439726,
13.14579093
],
[
6.52886188,
14.69709549,
10.98210814
],
[
12.57809478,
13.38430843,
5.28094238
],
[
6.32291516,
2.48427574,
17.09940539
],
[
17.52070655,
7.94999292,
9.14720211
],
[
17.64600268,
6.10776166,
0.38204451
],
[
6.65536366,
8.53758227,
15.61640265
],
[
3.38683169,
3.68143013,
18.40970808
],
[
16.71750702,
8.78364422,
15.87050226
],
[
16.6311022,
17.26189396,
18.27630123
],
[
4.27384207,
9.10383529,
1.37067647
],
[
6.27052424,
16.95810701,
8.35213158
],
[
10.45399746,
15.75220254,
11.03919378
],
[
15.95559183,
2.85119484,
15.71409673
],
[
3.55090952,
7.82710809,
17.07739317
],
[
16.22940196,
4.52633415,
10.80759962
],
[
2.76486308,
5.87457824,
2.91796221
],
[
3.46773803,
7.37632334,
10.48309744
],
[
3.05533309,
0.25386213,
8.59994719
],
[
10.53220022,
8.59163552,
14.59140029
],
[
14.7468011,
16.36050713,
12.44689828
],
[
16.80610394,
12.13459872,
15.06379538
],
[
10.27150609,
7.35663107,
5.9371441
],
[
10.43879898,
10.54480473,
8.72182732
],
[
2.14550672,
2.58123913,
14.62439122
],
[
2.44432493,
3.65165426,
5.84094795
],
[
13.70179593,
5.19481156,
4.76490646
],
[
13.88890896,
13.45129501,
12.49309655
],
[
3.00906175,
6.16871999,
14.37599105
],
[
1.89146192,
11.30900335,
16.18629089
],
[
14.99600504,
9.47811615,
12.2866018
],
[
1.88817378,
11.81550369,
2.06770584
],
[
10.88479768,
5.04598702,
12.8217089
],
[
4.51891758,
11.68909325,
9.86348533
],
[
2.57561277,
1.21383253,
3.18146952
],
[
15.09850345,
1.0284549,
12.35609101
],
[
1.40160318,
15.81330701,
4.8954088
],
[
11.78090523,
3.45995611,
2.66804584
],
[
17.67170492,
17.6595023,
8.01449513
],
[
5.63724811,
18.15319718,
14.02070829
],
[
15.73139597,
13.34700639,
2.22115204
],
[
10.34369887,
3.36145826,
9.39887215
],
[
10.60799169,
12.3724038,
2.44257126
],
[
5.07052014,
17.0197047,
4.44391161
],
[
11.64790025,
-0.17746784,
9.54634491
],
[
0.48010394,
1.07549347,
11.35750332
],
[
15.22370825,
16.00549838,
5.3704892
],
[
13.79729793,
11.96290338,
0.22562072
],
[
5.28529002,
14.53080731,
2.04583976
],
[
11.1287954,
0.10163984,
15.80329647
],
[
1.20899167,
16.43050782,
10.50779497
],
[
6.66975838,
4.24455942,
13.51269176
],
[
9.97550106,
12.62409211,
12.91830693
],
[
16.16820615,
14.53029582,
9.18518005
],
[
16.88010519,
11.74999678,
8.91436577
],
[
17.36839293,
10.11199511,
5.22838705
],
[
9.22147738,
1.58135445,
12.28689408
],
[
7.32955878,
9.84552847,
11.88660043
],
[
8.05718606,
5.30282673,
2.28013749
],
[
2.15400106,
12.27260897,
6.18296857
],
[
7.94330705,
3.79998559,
7.59869246
],
[
10.04349234,
0.36448953,
3.00822145
],
[
7.1345177,
5.65493096,
10.97290137
],
[
13.05659119,
9.3391012,
3.20397497
],
[
12.50840463,
5.95378571,
1.02600707
],
[
1.96104246,
14.15970497,
8.59426603
],
[
6.08355735,
12.81290401,
14.36199822
],
[
11.92339099,
3.9215917,
16.76799813
],
[
8.99346363,
5.32854724,
16.64160595
],
[
3.01878001,
8.17554057,
6.38310626
],
[
6.13366484,
1.37699699,
5.26581697
],
[
8.93265144,
15.66409885,
14.39840516
],
[
5.96730359,
5.51637269,
5.44352228
],
[
12.98059878,
7.1889911,
9.87864728
],
[
13.7989968,
17.92669963,
2.46136842
],
[
14.20230456,
16.77450133,
9.54468258
],
[
12.73049974,
3.39006502,
10.95850666
],
[
17.44990209,
10.37230563,
1.12013901
],
[
14.59450575,
5.60904324,
13.5649
],
[
6.01779469,
11.43009798,
0.07551745
],
[
12.88990112,
11.07160016,
15.55429347
],
[
9.48231766,
11.4667972,
17.17360759
],
[
5.63839896,
13.73789233,
6.34209594
],
[
17.18920795,
1.05717126,
3.91514331
],
[
8.6710622,
0.4289552,
9.01872745
],
[
16.26639346,
6.34078068,
6.97962837
],
[
17.9028972,
7.29678706,
12.49280427
],
[
8.7517676,
9.16627328,
2.78683877
],
[
11.6820055,
17.06889883,
6.24060223
],
[
9.03308563,
14.52729997,
7.53256445
],
[
8.79339901,
14.84170027,
3.92455102
],
[
8.47682488,
11.72719906,
5.83152197
],
[
15.52650875,
16.39439316,
15.4089032
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9242233054137714603204084807636932230313085597655102746739108944006882463777901051888214084077147729166553059559795940524814657017461043058793325563198185 | 1 | CASTEP | PBEsol | null | [
[
0.08185,
0.1951,
0.48322
],
[
-0.04469,
-0.37843,
0.01729
],
[
-0.03687,
-0.17572,
0.43542
],
[
0.05076,
0.50113,
-0.43067
],
[
-0.56961,
0.41798,
-0.18283
],
[
0.15029,
-0.15267,
0.05931
],
[
0.32039,
-0.28341,
0.30434
],
[
0.122,
0.22913,
-0.37925
],
[
-0.30188,
-0.43967,
0.18242
],
[
-0.63312,
0.54514,
-0.19143
],
[
0.16381,
-0.15866,
0.12238
],
[
-0.40869,
-0.15534,
0.328
],
[
0.02002,
0.48891,
0.56421
],
[
-0.20361,
-0.03128,
0.33228
],
[
0.55182,
-0.16872,
-0.01778
],
[
-0.3482,
-0.43727,
-0.07842
],
[
0.28721,
0.03458,
-0.76349
],
[
-0.10539,
0.17455,
-0.69368
],
[
-0.2167,
0.21382,
-0.16075
],
[
-0.11289,
-0.12416,
-0.40466
],
[
0.04586,
0.0042,
0.58113
],
[
0.25808,
-0.08779,
0.11238
],
[
-0.30399,
-0.42372,
-0.10598
],
[
0.70823,
0.17376,
-0.33928
],
[
-0.33162,
0.13469,
-0.431
],
[
-0.14197,
-0.16971,
-0.58999
],
[
0.82492,
-0.07838,
0.24421
],
[
0.5723,
-0.3922,
-0.38256
],
[
-0.46357,
0.05686,
0.40551
],
[
-0.16673,
0.27788,
0.14837
],
[
-0.75159,
0.27911,
-0.03648
],
[
0.34635,
0.17644,
0.49496
],
[
0.36017,
0.73785,
0.06035
],
[
-0.0301,
-0.55174,
-0.22602
],
[
-0.4351,
0.40222,
0.1251
],
[
0.13741,
0.09379,
0.39188
],
[
0.15143,
0.47986,
-0.54006
],
[
0.39741,
0.66994,
0.02119
],
[
-0.25242,
-0.37878,
0.86233
],
[
0.13835,
0.17794,
-0.30024
],
[
0.5078,
-0.21557,
-0.02382
],
[
-0.32162,
0.39285,
-0.35675
],
[
0.07998,
-0.00895,
0.35531
],
[
-0.13821,
-0.22009,
0.3862
],
[
-0.76221,
-0.42902,
0.42819
],
[
-0.05035,
-0.28017,
0.43461
],
[
-0.34008,
0.4263,
0.11088
],
[
-0.22813,
0.25163,
0.15183
],
[
-0.04371,
0.26961,
-0.06427
],
[
0.13143,
-0.18337,
0.20621
],
[
0.20398,
0.38371,
0.61782
],
[
-0.11686,
-1.05545,
-0.44426
],
[
-0.06574,
0.22825,
0.49163
],
[
-0.2326,
-0.22997,
-0.55687
],
[
-0.80182,
-0.03329,
-0.02905
],
[
0.24649,
-0.01767,
0.60879
],
[
-0.20173,
0.22434,
0.1823
],
[
-0.35028,
0.05739,
0.10562
],
[
0.1042,
-0.06264,
-0.02005
],
[
0.23022,
-0.19306,
-1.11104
],
[
-0.06844,
-0.80814,
-0.36486
],
[
-0.09747,
0.25772,
-0.22469
],
[
0.25623,
-0.54734,
0.08776
],
[
-0.0371,
-0.47107,
0.0634
],
[
-0.12467,
1.06706,
0.33379
],
[
-0.23451,
-0.24134,
0.68988
],
[
0.34233,
-0.32971,
0.13736
],
[
-0.11883,
0.0725,
-0.41059
],
[
0.2963,
-0.10553,
0.2462
],
[
-0.4364,
0.07363,
0.12351
],
[
0.41151,
0.97056,
-0.13422
],
[
-0.62133,
-0.79836,
-0.093
],
[
-0.12683,
-0.35098,
-0.1467
],
[
0.13254,
-0.40121,
-0.06168
],
[
-0.05469,
0.07077,
0.40919
],
[
0.13219,
-0.25836,
0.335
],
[
0.1473,
-0.28034,
-0.37928
],
[
1.21257,
0.42948,
-0.63404
],
[
-0.20664,
-0.21028,
0.47927
],
[
-0.29756,
0.02832,
0.03093
],
[
-0.00597,
0.01961,
-0.47332
],
[
0.59254,
0.45422,
0.32752
],
[
-0.12411,
0.0633,
0.57071
],
[
-0.22165,
-0.05903,
-0.69946
],
[
-0.03529,
0.4114,
0.25161
],
[
0.01216,
-0.10841,
-0.51822
],
[
-0.02588,
0.02405,
0.08672
],
[
0.08739,
0.13153,
-0.12355
],
[
-0.31903,
0.44292,
-0.2873
],
[
-0.15234,
0.70806,
0.30763
],
[
0.55782,
-0.17993,
-0.07793
],
[
-0.03149,
-0.29524,
0.36716
],
[
0.43683,
0.62338,
-0.12595
],
[
0.1416,
-0.21258,
0.39922
],
[
-0.21409,
-0.00624,
0.09861
],
[
-0.80874,
0.0455,
-0.47892
],
[
-0.00011,
0.23789,
-0.08753
],
[
-0.89794,
0.69424,
-0.21515
],
[
-0.02681,
0.34724,
0.0413
],
[
0.20029,
-0.51966,
-0.34216
],
[
0.50427,
-0.0414,
-0.18213
],
[
-0.0766,
0.1726,
0.67927
],
[
0.19339,
-0.40077,
0.05447
],
[
0.06744,
-0.0808,
0.50847
],
[
0.01613,
-0.05292,
-0.20562
],
[
0.65525,
-0.25124,
0.1855
],
[
0.18236,
-0.49467,
-0.07912
],
[
0.08926,
0.78188,
0.01007
],
[
-0.39531,
-1.0113,
0.55968
],
[
0.12042,
0.37927,
-0.09221
],
[
0.54349,
0.06492,
-0.56764
],
[
0.43959,
-0.18357,
-0.06846
],
[
-0.35283,
0.23186,
-0.16145
],
[
-0.26436,
-0.03524,
-0.11707
],
[
0.5309,
0.00926,
-0.31793
],
[
-0.46375,
0.224,
-0.62698
],
[
-0.37971,
-0.09073,
0.23546
],
[
0.37818,
-0.37412,
-0.28521
],
[
0.23073,
-0.14374,
0.49715
],
[
-0.20119,
0.3475,
0.24745
],
[
0.18667,
0.08008,
-0.75806
],
[
-0.06208,
0.13949,
0.29876
],
[
-0.05569,
0.13881,
0.01649
],
[
-0.24191,
-0.17142,
-0.52776
],
[
0.1151,
0.19205,
0.05666
],
[
0.22649,
-0.10568,
0.57372
],
[
-0.08645,
-0.153,
0.56633
],
[
-0.17353,
-0.04081,
0.66908
],
[
-0.2797,
0.81283,
-0.43999
],
[
-0.15191,
0.24843,
0.26605
],
[
-0.49123,
-0.42179,
-0.63602
],
[
-0.05903,
0.55901,
-0.04988
],
[
-0.02339,
-0.09964,
-0.1726
],
[
0.08188,
0.00123,
-0.27841
],
[
0.33485,
0.73863,
0.18293
],
[
0.1742,
-0.09473,
0.71661
],
[
-0.15335,
0.56637,
0.13015
],
[
0.25686,
-0.17191,
0.24282
],
[
0.33372,
-0.0467,
-0.31272
],
[
0.21347,
-0.1269,
-0.3897
],
[
0.26514,
-0.11135,
-0.53179
],
[
0.14504,
-0.16492,
-0.54509
],
[
-0.13625,
-0.35462,
-0.22286
],
[
-0.06607,
0.07943,
-0.33855
],
[
0.17812,
0.1924,
-0.18104
],
[
0.20642,
0.06332,
0.24161
],
[
-0.54848,
-0.18075,
-0.34706
],
[
-0.20721,
0.16376,
0.42101
],
[
0.55115,
0.40807,
-0.50704
],
[
0.20418,
0.0731,
0.53517
],
[
-0.45401,
0.24846,
0.48658
],
[
-0.63043,
-0.64131,
0.50954
],
[
0.37126,
-0.03013,
-0.27283
],
[
-0.11486,
0.16544,
0.01025
],
[
0.27858,
0.07802,
0.39592
],
[
0.1346,
-0.218,
-0.15946
],
[
0.23846,
-0.61792,
0.19621
],
[
-0.13115,
0.03978,
0.45047
],
[
0.11104,
-0.39777,
-0.12099
],
[
0.42372,
-0.48552,
0.27189
],
[
0.22763,
0.1431,
0.13458
],
[
0.21837,
0.07065,
0.19114
],
[
0.84132,
0.55234,
-0.19965
],
[
0.83248,
-0.35524,
-0.13642
],
[
-0.02748,
-0.33555,
0.47205
],
[
-0.06596,
0.39961,
-0.32725
],
[
-0.20432,
-0.22532,
0.07435
],
[
-0.66866,
0.18563,
-0.52444
],
[
0.44806,
0.00042,
-0.30446
],
[
-0.43482,
0.02772,
-0.40158
],
[
-0.1364,
0.10938,
-0.2629
],
[
-0.43698,
-0.15986,
0.19616
],
[
0.14892,
0.15133,
-0.46403
],
[
-0.09564,
-0.28944,
0.43825
],
[
0.29552,
0.10047,
0.54118
],
[
-0.12608,
0.50109,
-0.10134
],
[
-0.3767,
-0.10193,
0.12549
],
[
0.16106,
0.1949,
0.22952
],
[
-0.48774,
-0.17972,
-0.05847
],
[
0.03052,
-0.272,
-0.34751
],
[
-0.17945,
0.02352,
-0.39964
],
[
0.76071,
-0.0955,
-0.05492
],
[
0.12637,
-0.4216,
0.04553
],
[
0.34409,
-0.26319,
0.48759
],
[
-0.17048,
0.18768,
0.05622
],
[
0.0977,
-0.78133,
-0.43584
],
[
-0.26305,
-0.04643,
0.00854
],
[
-0.04237,
0.50162,
-0.34889
],
[
-0.05542,
-0.58048,
-0.09931
],
[
-0.15622,
-0.3194,
0.01431
],
[
-0.07688,
-0.24673,
0.10232
],
[
-0.06506,
-0.06373,
-0.55624
],
[
-0.19529,
-0.22042,
0.03439
],
[
0.17255,
-0.08065,
-0.46269
],
[
0.39614,
-0.07973,
0.57733
],
[
-0.39218,
0.4106,
-0.2603
],
[
-0.61954,
0.04899,
0.50243
],
[
0.04104,
-0.06713,
-0.20878
]
]
| null | [
[
-0.08332771010277162,
0.012089151705235147,
-0.008306720488904013
],
[
0.012089151705235147,
-0.06295843461231333,
0.04957601819059531
],
[
-0.008306720488904013,
0.04957601819059531,
0.051147123472315974
]
]
| true | null | null | -284,202.842569 | null | 0.566255 | 1.43415 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:04:10 | 11413453828184523929550135810740450395072093065820991018216803467313718549627996768505407952974722555013113881886268433687878737355182811173514465090801397 | PO_1141345382818452392955013 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "13076341231956572762013883357636141963647692326548027296652024507445029781092273575141931804623871693304300951628777377475710969238202272037232586218948202", "id": "MD_1307634123195657276201388"} | MD_1307634123195657276201388 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 12897576010785295936841400991014682361299629052437704788095139868000661606356558410857626105984229010386847367383252505105735027653099152179230007951218596 | CO_1289757601078529593684140 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te2 | Te | A | [
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.8,
10,
10
],
[
13.2,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5529051478315039015458336584917473681790047645041158935711364277911519404897668579842008606479570650198346898990494854606228206041549234345100675670770133 | 1 | CASTEP | PBEsol | null | [
[
0.02463,
0,
0
],
[
-0.02463,
0,
0
]
]
| null | []
| null | null | null | -1,130.804713 | null | 0.02463 | 0.02463 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:39:47 | 11632753109811769272092878360708656428700650302679577842784456949096583954161633272038374085097927126528326861473765275020353744812965467043294454325342067 | PO_1163275310981176927209287 | {"config-type": "dimer", "masses": [127.6, 127.6], "sub-config": "dimer", "hash": "405617447644814159285141528763390849618817644019067391089766855036964144765167180061547482339191881933524083964528997204216176950094094780678194335226413", "id": "MD_4056174476448141592851415"} | MD_4056174476448141592851415 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 12910970363194888289062821496272284576079743360886766247589020934443292308211078145850394739203290735698128181793730305525196842141682542508412388331361904 | CO_1291097036319488828906282 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
18.373665,
0,
0
],
[
0,
18.373665,
0
],
[
0,
0,
18.373665
]
]
| [
[
1.54099928,
14.75930786,
0.1444905
],
[
17.28109338,
7.14906444,
15.16459417
],
[
5.17102916,
2.21134408,
0.33491517
],
[
8.49273056,
4.52194269,
18.09120665
],
[
7.48947333,
15.92140543,
12.01790192
],
[
6.2563248,
9.53161432,
5.84253149
],
[
2.52018701,
3.4335419,
0.76754148
],
[
14.69500004,
4.33723224,
11.44199777
],
[
4.13326618,
16.79040629,
11.30009795
],
[
1.76464353,
3.96229923,
7.88915566
],
[
1.14675555,
0.73184145,
16.48999686
],
[
12.02600471,
11.96750296,
13.98109128
],
[
14.53419372,
17.89220148,
17.46679602
],
[
13.14180064,
10.63530201,
9.94612421
],
[
5.16303661,
16.42449475,
15.41660735
],
[
10.56489412,
2.71775903,
12.67929874
],
[
0.61289034,
13.98559283,
16.22740044
],
[
11.4882994,
13.1395958,
3.45386317
],
[
11.89639688,
4.02221575,
15.00229958
],
[
14.63159252,
13.06159959,
6.60641661
],
[
12.28580833,
7.74251544,
6.12723143
],
[
17.84450345,
8.1411321,
1.28093843
],
[
15.00540473,
14.53329341,
15.36729244
],
[
9.47193666,
17.31600335,
10.56090704
],
[
10.41810691,
7.55714354,
2.14025637
],
[
6.28553893,
5.55722522,
6.10330892
],
[
4.37333649,
2.33110363,
9.28472739
],
[
14.70900077,
7.79311652,
14.28589201
],
[
0.31900357,
17.73080721,
0.57682284
],
[
3.39580239,
12.42079965,
5.87764357
],
[
14.42430083,
4.73461787,
17.34790003
],
[
16.50969343,
9.6588887,
7.8893394
],
[
7.70620908,
0.94629887,
15.66590124
],
[
16.53460812,
8.67806572,
5.43728194
],
[
6.46881624,
7.98172219,
17.52099833
],
[
11.00540274,
3.80467156,
0.56901403
],
[
5.53940277,
1.14412812,
5.33944217
],
[
7.59730837,
13.9464018,
17.34400481
],
[
9.63966985,
11.12540115,
0.48311715
],
[
8.55450282,
6.96095485,
6.31414672
],
[
2.60555106,
5.69752653,
17.09390249
],
[
13.2138989,
16.59680298,
5.57872241
],
[
1.01148863,
12.38359298,
2.93416406
],
[
10.24329986,
11.33160879,
6.05899164
],
[
6.55824086,
7.53987229,
14.69909736
],
[
17.98230594,
14.51820863,
12.65059908
],
[
3.25956167,
4.30500483,
15.0334062
],
[
7.00288356,
17.39600229,
0.80612618
],
[
2.5510364,
8.84190369,
13.82980252
],
[
17.4832037,
4.7830141,
8.82602884
],
[
7.29840558,
13.15789597,
14.7250961
],
[
12.7610983,
7.6629391,
10.30950018
],
[
13.31210614,
1.03158942,
9.15146319
],
[
6.66881358,
1.81107379,
10.56340586
],
[
-0.02994907,
9.40952132,
12.55509277
],
[
11.93479784,
7.97931524,
14.3339024
],
[
17.74949323,
3.6041965,
14.69229911
],
[
16.96640762,
11.20139463,
4.31617602
],
[
2.97631325,
17.15819194,
17.2014068
],
[
13.14180064,
10.82480799,
3.68042884
],
[
4.15430403,
16.6203029,
7.58224196
],
[
6.01008094,
4.6677561,
15.19239352
],
[
13.38980837,
3.50499708,
4.10149812
],
[
18.08900181,
5.80253202,
12.63599201
],
[
0.20451727,
1.98051572,
6.26620983
],
[
13.14450157,
17.95720751,
13.6666995
],
[
10.25950544,
0.6798991,
7.04251555
],
[
14.50450188,
0.25080053,
2.07587505
],
[
16.11530271,
13.24660402,
10.13550157
],
[
9.16377355,
5.33378308,
12.13790033
],
[
1.59454014,
10.73859875,
9.08522613
],
[
3.80151129,
10.73900297,
18.20350649
],
[
8.99585663,
13.19139116,
9.32998172
],
[
6.60590215,
8.54834764,
1.9584857
],
[
6.36276344,
0.15189509,
7.78558331
],
[
13.96900141,
10.45430303,
17.00490045
],
[
17.04679241,
12.08750137,
18.06599798
],
[
4.68624001,
5.7897072,
10.69170916
],
[
4.71536226,
9.99102944,
12.13459307
],
[
17.63449246,
17.71079829,
14.98750878
],
[
3.23372829,
15.86080908,
3.62885396
],
[
8.38180874,
2.06218666,
3.22902463
],
[
1.86731557,
5.7278247,
4.4863529
],
[
9.81699409,
15.88169994,
13.86520858
],
[
8.82101283,
4.92522627,
2.69931187
],
[
17.69110172,
2.11142809,
3.35787915
],
[
15.98060538,
7.01896051,
8.80230844
],
[
5.85372105,
10.93420479,
8.29649982
],
[
14.97269961,
16.13799419,
9.30199863
],
[
9.64551267,
14.90699538,
2.26914763
],
[
6.35344799,
3.94956628,
12.29429697
],
[
8.77886364,
12.12000438,
3.05583447
],
[
1.14642483,
10.17680557,
0.78337958
],
[
6.43941837,
7.90341363,
12.01790192
],
[
14.31609832,
7.7868511,
4.08200366
],
[
12.84719729,
16.28290729,
16.06499562
],
[
5.79567865,
15.18399676,
9.83033337
],
[
9.55200909,
1.55529399,
10.23850434
],
[
2.77313726,
6.24515361,
13.28259803
],
[
6.26417036,
10.70600387,
14.66710881
],
[
1.25958823,
6.5113329,
7.18974373
],
[
3.42707437,
13.39949129,
1.45298943
],
[
14.82550818,
13.01899106,
3.64090708
],
[
15.83139284,
10.46780768,
10.87379218
],
[
16.20819996,
2.94436144,
7.34487258
],
[
0.0646753,
2.21825258,
0.1713528
],
[
2.85210727,
18.18399366,
5.42960174
],
[
6.12162746,
18.28400151,
12.44450168
],
[
14.61209806,
4.69118252,
14.50619225
],
[
9.24996441,
7.30336647,
17.94960081
],
[
6.90460282,
10.94469615,
17.53159993
],
[
12.41409326,
5.75624876,
1.66270644
],
[
5.39257881,
11.18719178,
3.88496447
],
[
3.8275284,
9.16147684,
2.55978226
],
[
7.20045558,
11.37919658,
10.74159366
],
[
7.76202827,
16.57060213,
16.52889391
],
[
10.51919882,
13.5720935,
18.22439735
],
[
9.19726874,
7.01557976,
14.56259941
],
[
5.05182082,
1.53605677,
15.80629442
],
[
2.5901723,
3.73273866,
10.57020411
],
[
16.03499142,
0.42990701,
9.35419821
],
[
11.42529611,
1.94152681,
2.66783778
],
[
5.48878332,
14.76860494,
5.26104174
],
[
5.41955135,
2.81583766,
3.10996329
],
[
17.81749416,
14.07790212,
1.63911465
],
[
9.26431425,
13.193596,
12.9840076
],
[
10.6701936,
17.79500479,
4.48820864
],
[
2.87665449,
0.05787704,
9.36904414
],
[
3.52324213,
13.00820572,
8.57392378
],
[
7.90651878,
12.68870606,
6.64658145
],
[
14.65909789,
0.81235485,
4.93448659
],
[
1.80238304,
2.25538575,
14.39119148
],
[
0.32491989,
8.41807836,
3.93608001
],
[
15.20760692,
3.32497191,
1.88701214
],
[
16.86540759,
16.32239229,
17.3542022
],
[
15.63729345,
15.56620574,
6.58804295
],
[
4.32523424,
18.1204024,
1.16882233
],
[
13.17309099,
15.63600729,
2.84260809
],
[
15.15390069,
1.43316424,
15.51189318
],
[
11.67449813,
15.83370792,
11.57619902
],
[
5.6586846,
5.18695912,
18.10539112
],
[
4.74167335,
14.15009225,
16.99580549
],
[
1.54919394,
11.55679643,
11.93659846
],
[
16.11190359,
16.42309835,
12.66169677
],
[
7.97828631,
1.70022546,
0.18856892
],
[
11.16089907,
10.36469467,
16.10749391
],
[
8.09034729,
2.58868404,
6.06002056
],
[
12.09920539,
9.57080535,
1.1756757
],
[
11.42700486,
10.00999107,
12.09949937
],
[
13.38130136,
6.11093399,
8.15856871
],
[
10.57560597,
0.62474136,
14.35330499
],
[
4.1072307,
3.37380911,
6.73811904
],
[
0.390569,
9.36737213,
15.70329165
],
[
4.42809001,
7.54229761,
6.34563919
],
[
3.85742235,
8.97599469,
9.42491845
],
[
14.01609311,
10.12039842,
7.23845232
],
[
14.76210066,
10.47039836,
14.13750629
],
[
15.82760787,
9.99077221,
1.73381252
],
[
12.03170055,
6.07143061,
16.81440229
],
[
2.31445709,
2.39710183,
3.26325477
],
[
11.44219988,
13.94529938,
6.19440555
],
[
5.44047895,
14.42670778,
13.37090187
],
[
0.51878043,
7.65529565,
10.30009286
],
[
13.91049966,
13.58080262,
12.78599462
],
[
1.29668466,
14.29770628,
5.11502623
],
[
12.24419198,
2.77091404,
7.31940668
],
[
17.10790322,
17.44289188,
2.70017543
],
[
13.09930235,
13.24090819,
9.26776849
],
[
8.69743156,
9.03659104,
4.83927426
],
[
13.03449843,
2.01232054,
11.60750774
],
[
8.47261139,
16.61350464,
8.14859181
],
[
12.0698994,
5.85221441,
12.02499416
],
[
14.48030376,
13.22110138,
17.72470715
],
[
17.31589311,
12.16799639,
7.53439694
],
[
10.21099896,
10.7647996,
8.67485032
],
[
15.53480514,
5.32748091,
5.59562618
],
[
12.58890031,
2.51068783,
17.26819507
],
[
6.09687814,
5.84095136,
2.8595486
],
[
1.56231273,
15.69079756,
14.2925984
],
[
15.16369386,
7.42834414,
11.62470549
],
[
15.20389544,
7.67113375,
17.28530095
],
[
6.9747351,
17.45239106,
3.83425316
],
[
9.11526707,
15.55249898,
5.39110892
],
[
12.25100861,
17.04010439,
8.47397105
],
[
9.88806342,
7.39975472,
8.73553854
],
[
2.34155824,
11.8421027,
15.89200756
],
[
6.79228461,
14.71690144,
1.49205184
],
[
17.33860296,
3.41430467,
11.13460635
],
[
9.63805297,
4.54404621,
9.17110464
],
[
3.9118084,
8.2725773,
16.37889131
],
[
8.85298301,
3.81148819,
15.38980018
],
[
10.49029704,
5.64670497,
5.28202447
],
[
1.87484878,
10.25880724,
6.15712538
],
[
18.16990106,
5.25714652,
16.914796
],
[
6.81806286,
4.99554228,
8.92487916
],
[
2.01718956,
6.10567912,
1.55566147
],
[
17.45999776,
5.05639586,
3.64142155
],
[
17.18950066,
12.83830444,
14.51629777
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10926122548111952066226902362955650858517948183609108132313073024486405893085273684400761296748359147137637412336806410029451023730101895161339409547903833 | 1 | CASTEP | PBEsol | null | [
[
0.40723,
0.65166,
-0.27313
],
[
-0.5823,
0.39562,
0.21964
],
[
0.11067,
0.42497,
-0.604
],
[
0.13887,
0.17451,
0.2993
],
[
0.3275,
0.30012,
-0.04707
],
[
-0.1349,
-0.05384,
0.24723
],
[
0.05299,
0.04577,
-0.02167
],
[
-0.02976,
0.25028,
0.31713
],
[
-0.19776,
-0.17647,
0.10825
],
[
-0.82551,
-0.12612,
-0.19791
],
[
0.0064,
0.15437,
0.33287
],
[
-0.25667,
-0.38808,
-0.53167
],
[
-0.01046,
0.31124,
-0.23358
],
[
-0.08164,
-0.42915,
-0.3671
],
[
0.20827,
-0.06691,
-0.09697
],
[
0.13347,
0.22195,
-0.27999
],
[
0.15104,
-0.49968,
-0.28508
],
[
0.04707,
0.00655,
0.32882
],
[
0.03307,
-0.23744,
0.1589
],
[
-0.27187,
-0.38462,
0.24502
],
[
0.19761,
0.32662,
0.24067
],
[
-0.12324,
-0.51249,
-0.07272
],
[
0.26525,
0.266,
-0.70383
],
[
-0.11322,
-0.51151,
0.62508
],
[
-0.39335,
-0.15947,
-0.02623
],
[
0.22705,
-0.1089,
0.13048
],
[
0.5099,
-0.37234,
-0.33936
],
[
0.31616,
-0.31992,
1.00885
],
[
0.07734,
-0.07932,
0.10445
],
[
-0.06744,
0.84453,
-0.2216
],
[
0.018,
0.19619,
0.04894
],
[
0.21696,
-0.44795,
0.45289
],
[
0.03506,
0.58238,
0.39182
],
[
-0.45298,
0.15654,
0.21782
],
[
0.42703,
-0.07718,
0.65168
],
[
-0.46986,
-0.14074,
0.10508
],
[
-0.09244,
-0.37899,
-0.14031
],
[
0.05389,
-0.44925,
0.07924
],
[
0.1038,
-0.33385,
0.21642
],
[
-0.38534,
-0.45451,
0.99466
],
[
0.20965,
0.24526,
0.26583
],
[
-0.23574,
0.22793,
-0.41586
],
[
0.46674,
-0.42155,
0.48673
],
[
-0.11261,
-0.10873,
-0.42741
],
[
-0.34443,
0.09578,
0.52859
],
[
0.1121,
-0.11788,
-0.59861
],
[
0.65194,
0.53746,
0.56987
],
[
-0.2741,
-0.1562,
0.3611
],
[
0.06696,
0.5041,
0.25477
],
[
0.71123,
-0.07287,
-0.12681
],
[
-0.00926,
0.01552,
0.35218
],
[
-0.49474,
1.03958,
-0.47255
],
[
0.54817,
0.02465,
-0.44827
],
[
0.07085,
-0.13064,
-0.57185
],
[
-0.33398,
-0.1101,
0.174
],
[
0.0898,
0.24973,
-0.27384
],
[
-0.75494,
0.10041,
-0.30382
],
[
0.35489,
-0.27528,
-0.33757
],
[
0.16097,
-0.00314,
-0.10439
],
[
-0.74091,
-0.71442,
0.23609
],
[
0.35098,
-0.46505,
-0.42099
],
[
-0.30321,
0.18704,
0.3526
],
[
0.00912,
-0.09647,
0.01488
],
[
0.16313,
-0.17318,
0.26689
],
[
0.47709,
0.03699,
-0.00039
],
[
0.45685,
-0.13035,
0.15539
],
[
-0.09983,
0.05538,
0.16188
],
[
-0.16565,
-0.27066,
0.13391
],
[
-0.36558,
-0.26326,
0.04029
],
[
0.05643,
0.01818,
-0.22228
],
[
-0.0093,
0.08307,
-0.20432
],
[
-0.00055,
-0.02055,
-0.20421
],
[
-0.2177,
0.16669,
0.03464
],
[
0.1069,
-0.15403,
-0.50566
],
[
-0.0014,
-0.13601,
0.23218
],
[
-0.14913,
-0.4465,
-0.31895
],
[
0.48102,
-0.5979,
0.22079
],
[
0.07218,
0.21382,
0.30895
],
[
-1.13373,
0.6123,
-0.11669
],
[
-0.28453,
0.24214,
-0.27501
],
[
0.19956,
-0.13449,
0.68913
],
[
-0.38988,
-0.03132,
0.19189
],
[
-0.19189,
-0.22218,
0.02534
],
[
0.06804,
0.20371,
-0.07955
],
[
0.02056,
0.32234,
-0.05392
],
[
0.33306,
-0.00531,
0.60682
],
[
0.39597,
0.05824,
0.11919
],
[
-0.48302,
0.26704,
-0.1385
],
[
0.0512,
-0.05785,
-0.06487
],
[
-0.12914,
-0.0497,
0.09122
],
[
-0.24396,
0.0066,
-0.06161
],
[
0.35699,
0.06163,
0.11726
],
[
-0.67101,
0.33618,
-0.07244
],
[
0.75817,
-0.60089,
-0.26297
],
[
-0.13913,
-0.11864,
0.06903
],
[
-0.3589,
0.20203,
0.02472
],
[
-0.15977,
-0.07038,
-0.03873
],
[
-0.04618,
0.13081,
0.14007
],
[
-0.38132,
-0.44182,
-0.38198
],
[
0.06326,
-0.20688,
0.16138
],
[
-0.17261,
0.20731,
0.45224
],
[
-0.1835,
-0.3409,
0.339
],
[
0.39236,
0.85964,
0.05238
],
[
0.04568,
0.29874,
-0.08655
],
[
-0.46216,
0.07601,
-0.17654
],
[
0.05145,
-0.28229,
-0.42897
],
[
0.2594,
-0.07302,
-0.13652
],
[
0.01587,
-0.00025,
0.24703
],
[
0.19397,
0.0121,
-0.47497
],
[
-0.21253,
0.29508,
0.17675
],
[
0.17262,
-0.29176,
0.25765
],
[
0.66348,
0.01867,
0.54365
],
[
-0.31769,
-0.00325,
0.06366
],
[
0.3393,
-0.0493,
0.1132
],
[
0.16747,
0.1309,
0.11659
],
[
-0.05876,
0.27204,
-0.5252
],
[
0.11113,
0.07226,
-0.37015
],
[
-0.05861,
-0.18659,
0.23892
],
[
0.10843,
0.04428,
0.177
],
[
-0.64604,
0.102,
0.18615
],
[
-0.45001,
0.01848,
0.00317
],
[
-0.02723,
-0.04742,
-0.48601
],
[
-0.63071,
0.17697,
-0.33793
],
[
0.17783,
-0.35344,
0.29418
],
[
-0.88906,
-0.05368,
0.19172
],
[
0.66458,
-0.4369,
-0.30403
],
[
0.34031,
0.0036,
0.07664
],
[
-0.14476,
0.19502,
0.45993
],
[
-0.17428,
-0.28024,
0.28565
],
[
-0.36453,
0.20286,
0.09537
],
[
-0.3318,
0.03443,
0.14553
],
[
0.26736,
-0.39953,
-0.63299
],
[
0.46546,
-0.45094,
-0.37671
],
[
-0.34246,
-0.46376,
-0.31224
],
[
-0.04114,
-0.1313,
-0.24025
],
[
0.44422,
0.37624,
0.02466
],
[
0.11633,
-0.454,
0.2125
],
[
0.03441,
0.43426,
-0.0204
],
[
0.17451,
-1.0245,
-0.09778
],
[
-0.20957,
0.26761,
0.51377
],
[
-0.07274,
0.011,
-0.62557
],
[
-0.20473,
0.17782,
-0.38716
],
[
0.24197,
0.51599,
0.22284
],
[
-0.39777,
0.08157,
0.2291
],
[
-0.02966,
-0.0816,
-0.64989
],
[
0.01961,
-0.15393,
0.35411
],
[
0.06559,
0.07741,
0.26559
],
[
-0.18135,
0.48893,
0.13511
],
[
-0.12404,
0.0371,
0.44734
],
[
-0.22669,
-0.54692,
-0.53049
],
[
-0.19909,
-0.37461,
0.41851
],
[
0.16592,
0.01202,
-0.16031
],
[
-0.05411,
0.22186,
0.32654
],
[
0.19145,
0.02419,
-0.37518
],
[
0.39947,
-0.02991,
0.19899
],
[
-0.71077,
-0.26277,
-0.34262
],
[
-0.17187,
0.47728,
0.37506
],
[
0.45522,
0.54768,
-0.11072
],
[
0.05655,
0.12698,
-0.42248
],
[
-0.3205,
0.21556,
0.17338
],
[
0.50427,
0.14597,
-0.28692
],
[
-0.05141,
0.40165,
-0.06631
],
[
0.21401,
0.05909,
-0.57509
],
[
0.24614,
0.58949,
0.20578
],
[
0.41027,
-0.27374,
-0.25448
],
[
-0.00491,
0.18914,
0.05399
],
[
-0.13074,
0.26324,
0.11865
],
[
0.73098,
0.56722,
0.00535
],
[
0.26779,
0.63203,
-0.50858
],
[
0.21661,
0.13958,
0.28604
],
[
-0.15116,
0.14632,
0.29493
],
[
-0.59643,
-0.48972,
0.65623
],
[
-0.50464,
0.57616,
0.15318
],
[
0.04693,
1.27283,
-0.14333
],
[
0.80697,
-0.6522,
0.48716
],
[
-0.11577,
0.10503,
0.4743
],
[
0.10286,
-0.31148,
-0.36288
],
[
0.30058,
0.33535,
0.41615
],
[
0.07917,
0.28074,
0.30713
],
[
0.69368,
-0.3155,
-0.55291
],
[
0.49571,
-0.15986,
-0.51909
],
[
-0.19234,
0.01951,
0.10461
],
[
-0.10857,
-0.28627,
-1.09314
],
[
-0.26735,
0.0794,
-0.31063
],
[
-0.11308,
0.2818,
-0.10631
],
[
0.24582,
0.27241,
-0.36603
],
[
-0.22236,
-0.02656,
0.14972
],
[
-0.26154,
-0.13353,
0.35007
],
[
0.48117,
0.21495,
-0.31496
],
[
-0.59111,
-0.2228,
-0.16123
],
[
-0.13987,
-0.45153,
0.28381
],
[
0.58585,
-0.74691,
-0.43174
],
[
-0.06436,
-0.27118,
-0.25907
],
[
-0.00507,
0.07976,
0.19308
],
[
-0.36279,
-0.30493,
-0.55109
],
[
0.19072,
-0.12459,
-0.48845
],
[
0.75474,
0.08407,
-0.48109
],
[
-0.09615,
-0.34691,
0.52439
]
]
| null | [
[
-0.021610237714664183,
-0.0012548300882486256,
-0.09011071872891127
],
[
-0.0012548300882486256,
0.036103730626883046,
-0.02572196287962444
],
[
-0.09011071872891127,
-0.02572196287962444,
-0.023147543515056587
]
]
| true | null | null | -284,205.737343 | null | 0.534904 | 1.293782 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:47:58 | 8120785135289877877707690859901224597393254328336839320871190610146698126023460581720389237808319711879871664212809555678472665994692601281661129007340500 | PO_8120785135289877877707690 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "13076341231956572762013883357636141963647692326548027296652024507445029781092273575141931804623871693304300951628777377475710969238202272037232586218948202", "id": "MD_1307634123195657276201388"} | MD_1307634123195657276201388 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 12921409721237234080509296833798979367390395604266014751447876131250451359655087828121426317422149773324716506035307270954410449585488108685145282220937414 | CO_1292140972123723408050929 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge104Sb26Te144 | Ge52Sb13Te72 | A72B52C13 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.3795620437956204,
0.0948905109489051,
0.5255474452554745
]
| 3 | 274 | [
[
17.992256,
0,
0
],
[
0,
17.992256,
0
],
[
0,
0,
23.989674
]
]
| [
[
17.5326978,
2.80835726,
2.67540041
],
[
2.71335815,
17.90310437,
3.1103332
],
[
0.94045522,
6.79468552,
13.04150648
],
[
17.96100345,
8.85028277,
20.77400214
],
[
8.27463853,
2.88196358,
6.37844649
],
[
2.57505168,
14.99159751,
5.69805136
],
[
14.72219946,
14.48459372,
6.4181494
],
[
5.90338514,
15.06140746,
21.11359996
],
[
8.22658122,
6.37490819,
8.99850273
],
[
17.65220236,
5.89356137,
23.80001164
],
[
17.86440303,
8.90586085,
2.93374521
],
[
2.84642888,
9.11158431,
-0.3152723
],
[
11.5695064,
17.72649239,
6.1744383
],
[
13.83160078,
1.54508498,
16.03040395
],
[
17.36880634,
0.28672459,
14.65579563
],
[
17.60880504,
11.95509844,
5.71314086
],
[
17.58770012,
6.25286672,
5.87576686
],
[
3.40271345,
16.67209221,
9.04624218
],
[
15.00559548,
5.81488123,
13.20799481
],
[
5.4448525,
7.27291968,
16.90350814
],
[
16.06159697,
12.66199618,
10.66489745
],
[
17.73939283,
14.91689366,
3.31330983
],
[
2.75531609,
14.59960022,
23.6994949
],
[
13.19440503,
0.24741151,
13.85581197
],
[
2.66362756,
-0.0704037,
21.12499506
],
[
2.69203733,
9.17464716,
6.15891699
],
[
15.36630423,
12.55069609,
13.4494029
],
[
12.08680175,
11.42830317,
8.73636756
],
[
2.76825252,
6.43915854,
20.77608924
],
[
11.61630426,
11.66479339,
6.20073099
],
[
5.71031024,
17.78250228,
0.01878391
],
[
6.10772319,
2.67219187,
2.84016149
],
[
8.6571359,
17.83320446,
3.21917435
],
[
17.54790125,
17.96659904,
5.80516525
],
[
13.0021038,
15.90069222,
14.85200717
],
[
5.85358257,
11.74340155,
5.90421862
],
[
6.48165625,
4.63207032,
14.56389119
],
[
7.33292386,
1.87490103,
11.77130122
],
[
5.41374388,
5.74521522,
5.93881173
],
[
4.47046388,
8.1471634,
12.76099522
],
[
1.09416306,
16.47189238,
12.05049304
],
[
8.65945691,
12.04410613,
21.40541036
],
[
5.52448622,
5.9503989,
23.90571014
],
[
5.77902267,
8.59549444,
2.84428772
],
[
8.82550744,
8.85623821,
0.16672823
],
[
12.50199105,
8.59430695,
8.8071371
],
[
18.09000793,
13.62879207,
15.67979486
],
[
12.28779324,
14.71789931,
9.19435443
],
[
16.04569182,
6.57077189,
17.92410084
],
[
0.96999851,
16.97459601,
17.65189001
],
[
5.98096775,
2.94822906,
20.82850668
],
[
14.79929627,
14.46719521,
18.24949677
],
[
1.72103126,
6.65866406,
16.72919916
],
[
5.85545377,
11.76119589,
24.05000803
],
[
5.88156053,
15.03549861,
3.13744153
],
[
8.73423272,
11.69739535,
3.05573271
],
[
8.72926686,
14.9693051,
0.35418355
],
[
4.65517238,
14.02240865,
10.96639968
],
[
5.88505103,
9.69017928,
17.87341066
],
[
9.76576474,
4.558482,
9.71255537
],
[
15.66519159,
9.03319205,
13.24030891
],
[
12.99809153,
9.59399267,
13.41730472
],
[
5.45606167,
5.14022561,
18.28689668
],
[
11.83120376,
5.98168744,
5.98919004
],
[
12.19900146,
17.53829339,
0.14367416
],
[
11.81689992,
2.6126375,
3.10116915
],
[
9.7470528,
12.58290223,
16.37918982
],
[
10.01220467,
1.94933499,
12.10610111
],
[
14.62329603,
8.57156474,
5.60928956
],
[
8.75749671,
8.71301985,
6.22109822
],
[
13.25980688,
6.58165721,
17.35549758
],
[
4.96764389,
10.94749612,
8.36793415
],
[
11.82420477,
8.8016677,
20.97258866
],
[
11.85290242,
12.54499254,
18.04649615
],
[
11.61930896,
5.85966396,
23.44110212
],
[
11.59849192,
9.05987456,
3.00302739
],
[
14.81349216,
8.79657589,
23.94339792
],
[
15.23519466,
2.07294179,
13.40780481
],
[
2.08753351,
0.96375519,
9.64600802
],
[
3.84440534,
3.58121462,
12.26141026
],
[
14.59940231,
0.81832379,
8.95623292
],
[
8.93585394,
5.82139443,
21.17119917
],
[
8.67021627,
7.95005824,
18.50009291
],
[
7.76995575,
12.19509714,
11.73901112
],
[
11.41439516,
2.83613731,
21.02440636
],
[
5.7501271,
16.77029394,
17.65500866
],
[
16.50890245,
1.90244717,
17.99220752
],
[
12.09000437,
15.04089629,
3.02648929
],
[
15.07450582,
15.11299126,
0.35389567
],
[
4.3066264,
4.05534655,
8.33873871
],
[
12.81440858,
2.82352473,
8.55502961
],
[
7.06829375,
14.43290197,
12.95989361
],
[
11.56070819,
4.04068286,
15.15190209
],
[
13.55779462,
17.69700308,
19.19900807
],
[
8.89634295,
4.89389363,
15.71849021
],
[
2.81634582,
9.24506885,
20.54089448
],
[
2.41042254,
2.88070412,
5.64959222
],
[
11.62240363,
4.41006388,
17.85668985
],
[
12.00990285,
14.91270146,
21.09140952
],
[
15.29149243,
5.48506519,
9.5659065
],
[
2.78743227,
11.54170836,
16.34409293
],
[
14.82009532,
17.54320527,
0.29775983
],
[
8.75373633,
-0.0548224,
21.61659146
],
[
2.61661379,
12.00400139,
20.5829004
],
[
17.77499951,
17.72949709,
23.68191047
],
[
17.61380689,
2.68626181,
20.43680328
],
[
2.72390161,
11.90659132,
2.62252717
],
[
3.87234731,
11.74109854,
12.76061138
],
[
5.67250851,
17.65160862,
5.93430167
],
[
15.64340296,
9.21845831,
8.24896935
],
[
8.67707132,
2.89448619,
0.29456921
],
[
5.46543564,
9.01764674,
20.713908
],
[
3.34666757,
0.31558417,
14.91901033
],
[
10.34799415,
10.06229511,
15.49279536
],
[
10.62199821,
16.695806,
12.22820855
],
[
17.61909661,
0.34016159,
8.61382831
],
[
10.29309977,
4.56384369,
12.39779155
],
[
8.00563631,
17.63550555,
14.87369384
],
[
6.78980962,
12.77200084,
15.93799573
],
[
14.68569317,
2.29045017,
23.80399392
],
[
11.22790543,
12.49799677,
12.65608837
],
[
1.79699456,
11.4609951,
10.66050734
],
[
14.68069132,
5.52376653,
2.48854484
],
[
14.74629109,
5.42297391,
20.42010647
],
[
16.84940589,
1.39348223,
11.21689985
],
[
14.50670621,
11.67650635,
3.20389293
],
[
12.32680045,
0.84801101,
10.86439558
],
[
17.18719251,
3.91383746,
13.91350714
],
[
8.57944534,
14.68310228,
6.49091008
],
[
5.46012792,
7.00125461,
8.56618481
],
[
17.97340012,
11.93140264,
23.90410283
],
[
5.82220408,
12.08090029,
21.24028943
],
[
8.72989659,
5.75692818,
3.32878317
],
[
15.20030768,
14.29670059,
15.62310726
],
[
3.05272808,
13.66979642,
14.76960264
],
[
2.64369214,
2.84709459,
24.00781019
],
[
1.48002499,
1.23070629,
12.47511027
],
[
11.69809705,
8.79342724,
5.82721176
],
[
2.72537698,
17.58260832,
0.04025467
],
[
2.83579545,
2.63140342,
2.91371384
],
[
-0.37332132,
17.68989614,
3.10409589
],
[
17.56880826,
2.94490049,
23.58249726
],
[
3.01517824,
8.70172072,
17.88389414
],
[
17.57229875,
2.87291348,
5.44109796
],
[
6.10637377,
17.30549159,
8.76510719
],
[
17.9042019,
14.8082924,
5.8844991
],
[
3.77137477,
16.39420181,
11.58051134
],
[
6.11035006,
1.85872599,
14.38970217
],
[
15.16459305,
15.00120537,
9.10367346
],
[
14.31350536,
11.70919827,
18.24179609
],
[
2.57656303,
11.8624923,
5.59441597
],
[
16.94339744,
10.81910338,
14.67829794
],
[
15.0792018,
3.79120224,
16.88498811
],
[
2.57087748,
5.79739276,
23.77520631
],
[
2.77625908,
8.7256864,
2.74261948
],
[
17.64450168,
5.64445858,
2.62749303
],
[
17.58690846,
8.75548158,
0.02967523
],
[
15.37870089,
3.16462192,
7.73129618
],
[
2.61387897,
5.87269035,
2.75854862
],
[
8.72235783,
11.5708918,
6.1521519
],
[
15.62899117,
17.52899139,
16.81129183
],
[
14.70690604,
8.91910315,
16.72660828
],
[
9.59156372,
14.42180075,
14.25869456
],
[
5.34463563,
2.75887856,
5.83975836
],
[
3.46860109,
6.20124694,
10.88629815
],
[
14.5239068,
12.05700658,
21.29289879
],
[
8.62795247,
2.87546838,
21.49410018
],
[
11.60799183,
18.00639791,
21.44221052
],
[
3.1393428,
12.01110833,
23.59300474
],
[
2.83280874,
14.87479178,
2.80283356
],
[
17.81389877,
11.64489395,
2.9934795
],
[
17.80279754,
14.96500495,
-0.03164238
],
[
5.59787663,
14.89699422,
5.98098557
],
[
8.51267608,
2.27281776,
9.03160848
],
[
13.60250538,
7.58512131,
11.27828943
],
[
3.31993108,
13.33819914,
8.85797122
],
[
12.75010426,
6.56593197,
14.69010086
],
[
9.92186556,
9.85518625,
12.48950408
],
[
4.73856649,
2.15689366,
10.34439541
],
[
10.64360691,
1.34112477,
14.76398906
],
[
8.29916198,
-0.11855097,
17.77999486
],
[
11.6333969,
5.8100773,
20.71968952
],
[
0.45300902,
13.4611942,
12.11620076
],
[
8.95195701,
17.84140893,
0.2910907
],
[
8.6892161,
2.678867,
3.38412735
],
[
5.78292699,
17.71659665,
2.89888822
],
[
5.59368444,
2.83732479,
0.08355603
],
[
2.48976839,
17.8461049,
5.861517
],
[
17.89619535,
8.92419496,
11.64650693
],
[
13.27740331,
3.89321833,
11.73330157
],
[
0.11376503,
15.70950651,
9.31615
],
[
4.20178552,
6.30322704,
14.84421053
],
[
11.54759183,
2.70560349,
5.95174216
],
[
12.20279783,
5.7524661,
8.61246089
],
[
17.93169407,
5.69517875,
20.71589915
],
[
11.428699,
11.87800162,
21.01380292
],
[
9.05593426,
8.85985465,
21.17350218
],
[
17.75889644,
8.86969642,
18.14051169
],
[
5.77927456,
0.13442014,
21.18240235
],
[
8.66584416,
5.81130077,
-0.06661932
],
[
8.78061676,
8.76532334,
3.02838448
],
[
5.7780151,
5.85302481,
2.9084601
],
[
5.70809719,
9.08331847,
0.00443809
],
[
0.60569131,
12.13840354,
18.05129409
],
[
17.69970192,
12.1515019,
21.16040382
],
[
14.87400012,
5.86639306,
5.41758808
],
[
0.04881299,
8.96861784,
5.72571145
],
[
8.86158191,
4.79945228,
18.25520632
],
[
8.02292687,
7.55777308,
15.60619454
],
[
5.61423159,
15.93169288,
15.03190574
],
[
0.96049859,
2.32983522,
15.92669659
],
[
7.49224528,
16.92700649,
11.88138983
],
[
6.23852689,
2.68046831,
17.75279057
],
[
8.5737418,
5.63537249,
6.41752567
],
[
8.69141115,
12.0608929,
0.16375351
],
[
8.79535242,
14.77090449,
3.40768521
],
[
5.56881914,
11.95200377,
2.9983494
],
[
5.86509762,
15.00899602,
23.87430766
],
[
11.70099381,
14.83650426,
6.16805705
],
[
2.17483194,
9.43630854,
14.00080556
],
[
17.39239418,
6.8226095,
8.4017356
],
[
9.18168214,
8.86359704,
9.04636213
],
[
8.94510196,
14.77509669,
21.33519258
],
[
1.39493961,
3.17108114,
8.43460145
],
[
8.31265617,
11.05449606,
18.40850033
],
[
17.44820616,
11.71670105,
8.60252917
],
[
2.76636334,
14.97810331,
20.83059378
],
[
12.06470726,
15.41950733,
17.72409892
],
[
11.62240363,
1.04256127,
17.83999304
],
[
5.80291638,
10.46910002,
10.93509315
],
[
14.71120619,
2.42330499,
2.90819621
],
[
11.66209455,
17.84799409,
3.29961173
],
[
11.55520256,
2.73295172,
24.06891189
],
[
14.67250485,
17.54259354,
2.971409
],
[
14.8155073,
11.57130562,
6.03014042
],
[
17.45200253,
4.85967236,
11.2383946
],
[
14.57970079,
17.64570716,
6.32398993
],
[
10.0792978,
13.04999918,
9.6314223
],
[
13.03339233,
11.80259608,
14.72380636
],
[
15.79369228,
16.96689532,
12.79690776
],
[
13.66799719,
11.289295,
11.08879499
],
[
3.14761924,
15.3745087,
18.02070725
],
[
11.29659986,
8.60807102,
18.08900586
],
[
5.75325776,
6.06387606,
20.82601175
],
[
14.68180684,
15.09809367,
21.16409823
],
[
14.65199367,
5.87488541,
23.57189383
],
[
14.87020375,
8.48606553,
2.98911338
],
[
11.53960327,
5.97211556,
2.66352552
],
[
11.6629042,
8.55934799,
24.05710897
],
[
6.88399908,
13.57400565,
9.53289671
],
[
6.66147085,
4.85513831,
11.88829886
],
[
2.92098878,
9.02381808,
8.98034254
],
[
7.72837565,
14.40060587,
18.02819203
],
[
17.74509638,
14.79229729,
18.47209696
],
[
13.00190588,
15.03420317,
12.21160769
],
[
10.73529545,
17.0577922,
9.12106597
],
[
4.57499889,
12.3160051,
18.05258953
],
[
2.80308553,
2.84538533,
21.13250383
],
[
14.64699183,
2.30236105,
20.63680519
],
[
14.80989371,
11.54050288,
0.24265555
],
[
14.76199833,
14.63020505,
3.39931282
],
[
11.53049919,
11.9912089,
3.27127993
],
[
11.81429104,
14.92459434,
0.20420011
],
[
2.78683852,
5.95838747,
5.83973437
],
[
8.6599427,
17.72359563,
6.16870477
],
[
6.13915566,
9.85450255,
14.8373015
],
[
5.92515577,
9.0068154,
5.96843897
],
[
16.76599379,
7.17439409,
15.06330822
],
[
1.1117415,
16.28540264,
15.04469223
],
[
2.56051394,
4.80758478,
18.48769025
],
[
14.88720644,
8.93542213,
21.04410188
],
[
3.79377513,
0.81906147,
17.83670645
],
[
11.7806995,
11.85169694,
-0.01729655
],
[
17.9653036,
17.63599134,
20.87639007
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9085125621691261507778886417693092398452044111651826009492230592988367430221592877250652175603172968192588838833624424033059373195735381757691619081487245 | 1 | CASTEP | PBEsol | null | [
[
0.46656,
-0.04459,
0.0866
],
[
-0.12858,
-0.33831,
-0.20987
],
[
-0.09835,
0.1442,
-0.22463
],
[
-0.23068,
0.15448,
0.66008
],
[
0.1549,
-0.45695,
-0.07737
],
[
0.5614,
-0.25039,
-0.16233
],
[
-0.15915,
0.56258,
-0.0557
],
[
0.14035,
-0.07086,
-0.22527
],
[
-0.57754,
0.32175,
0.04424
],
[
-0.24719,
0.03297,
-0.3708
],
[
-0.1865,
-0.417,
-0.27132
],
[
-0.11773,
-0.62437,
0.40084
],
[
0.34949,
0.2608,
0.0661
],
[
-0.44314,
-0.23246,
0.29074
],
[
-0.5726,
0.71419,
0.11051
],
[
0.35519,
-0.07642,
0.31958
],
[
0.27499,
-0.52574,
-0.79672
],
[
0.02929,
0.21389,
-1.0412
],
[
-0.2455,
-0.12771,
-0.18549
],
[
0.74275,
0.30986,
0.20901
],
[
-0.01328,
0.86723,
-0.02843
],
[
0.24518,
-0.18692,
-1.40798
],
[
0.00947,
1.53928,
0.11084
],
[
-0.1639,
0.37956,
-0.54116
],
[
0.71134,
0.17029,
0.21224
],
[
0.57572,
-0.47539,
-0.03274
],
[
-0.00958,
0.35183,
-0.15693
],
[
0.13413,
-0.32702,
0.61203
],
[
-0.05065,
-0.05162,
0.07898
],
[
0.09403,
0.41421,
-0.38482
],
[
0.18347,
0.16691,
-0.35287
],
[
-1.32686,
0.09623,
0.26547
],
[
0.18738,
-0.41004,
0.55576
],
[
-0.28096,
0.35712,
0.15281
],
[
-0.11648,
-0.4907,
0.38219
],
[
-0.26397,
0.12773,
-0.30258
],
[
0.31865,
-0.16521,
0.04773
],
[
0.05908,
0.29412,
-0.05509
],
[
0.59071,
0.00707,
-0.01573
],
[
-0.04422,
0.32602,
0.39514
],
[
-0.74667,
-0.87286,
-0.40489
],
[
-0.39424,
-0.22592,
-0.54048
],
[
0.23832,
-0.31827,
0.17804
],
[
-0.07533,
0.75336,
0.28597
],
[
0.13674,
-0.01649,
-0.3614
],
[
-0.12116,
0.41877,
0.30804
],
[
-0.16441,
-0.09505,
-0.16773
],
[
-0.1415,
0.19019,
-0.24618
],
[
-0.03047,
0.00549,
0.25785
],
[
0.18298,
0.81074,
0.31945
],
[
-0.86015,
-0.31216,
-0.19595
],
[
-0.26545,
-0.02857,
0.52227
],
[
-0.19358,
0.12441,
-0.37759
],
[
0.27347,
0.78211,
-0.18082
],
[
0.02762,
-1.12715,
0.09231
],
[
-0.42213,
0.15123,
0.50799
],
[
0.20683,
-0.11701,
-0.57195
],
[
0.30692,
-0.99988,
0.76528
],
[
-0.01359,
0.45512,
0.08258
],
[
0.20854,
-0.04405,
0.1807
],
[
-0.20029,
-0.4655,
-0.26912
],
[
-0.26603,
-1.6706,
-0.82465
],
[
-0.79412,
0.13497,
-0.08723
],
[
-0.25897,
-0.71616,
-0.69272
],
[
-0.05347,
0.94029,
-0.05426
],
[
0.00931,
0.67957,
0.13872
],
[
-0.40481,
-0.20043,
0.29756
],
[
-0.17903,
-0.31221,
0.27485
],
[
-0.26572,
0.02555,
0.78522
],
[
-0.06443,
0.05908,
0.30233
],
[
-0.39209,
0.23324,
0.11935
],
[
-0.3773,
0.36313,
0.4236
],
[
0.03942,
0.01681,
0.00821
],
[
-0.72581,
0.5252,
0.3849
],
[
0.20147,
-0.45835,
1.08524
],
[
0.26378,
-0.64498,
-0.15289
],
[
-0.07495,
-0.45406,
-0.51689
],
[
-0.29555,
0.0522,
-0.23195
],
[
0.70508,
-0.20843,
0.30677
],
[
0.1137,
1.16218,
0.60132
],
[
0.73609,
-0.51978,
-0.24578
],
[
-0.72905,
0.49024,
0.07764
],
[
-0.13099,
0.1486,
-0.34943
],
[
0.32219,
-0.30616,
-0.27057
],
[
0.41947,
-0.17375,
0.18927
],
[
0.16706,
-0.41918,
0.51636
],
[
0.79621,
-0.19718,
-0.2995
],
[
-0.79877,
-0.4115,
0.36686
],
[
-0.34678,
-1.18985,
-0.37896
],
[
-0.39305,
-0.02753,
0.10708
],
[
-0.44226,
0.52807,
-0.29032
],
[
0.09076,
-0.07507,
0.39458
],
[
-0.50099,
0.26943,
0.21838
],
[
-0.20522,
-0.10686,
0.21319
],
[
0.47049,
0.16282,
-1.15998
],
[
-0.53694,
-0.32777,
0.31011
],
[
-0.42032,
0.21383,
0.44197
],
[
-0.04259,
-0.46392,
-0.13949
],
[
-0.53021,
0.27958,
-0.15156
],
[
-0.53968,
-0.24343,
0.26257
],
[
-0.57729,
-0.7247,
-0.21764
],
[
-0.15594,
0.77914,
-0.46216
],
[
-0.29795,
-0.28729,
-0.69299
],
[
-0.04109,
0.05567,
-0.23396
],
[
-0.48841,
0.80789,
0.52912
],
[
0.48065,
-0.29449,
0.4958
],
[
0.11129,
-0.38613,
0.5277
],
[
0.33772,
0.13486,
-0.02895
],
[
-0.14113,
0.98913,
0.59986
],
[
-0.03157,
0.0146,
0.11293
],
[
-0.351,
-0.24514,
0.7312
],
[
0.55933,
0.43911,
-0.07084
],
[
0.36618,
0.18519,
0.49901
],
[
-0.04054,
-0.55536,
-0.65086
],
[
-0.41795,
-0.22775,
0.0404
],
[
-0.39382,
-0.052,
-0.09938
],
[
0.44876,
0.19539,
-0.0966
],
[
0.1818,
-0.13947,
0.04727
],
[
-0.26874,
-0.12865,
-0.24615
],
[
-0.06657,
0.27156,
0.02722
],
[
-0.01634,
0.32224,
-0.94037
],
[
-0.03454,
-0.11168,
-0.40679
],
[
-0.37242,
-0.19504,
0.11255
],
[
0.32211,
0.34211,
0.11504
],
[
-0.88295,
0.0925,
0.33836
],
[
0.39799,
-0.32556,
-0.25396
],
[
-0.19202,
0.39948,
0.28418
],
[
-0.15485,
0.33771,
0.58564
],
[
0.24354,
0.17546,
-0.23545
],
[
-0.01362,
-0.19174,
0.29233
],
[
-0.60796,
-0.45986,
0.17035
],
[
-0.03809,
-0.05725,
0.0617
],
[
0.16005,
-0.00141,
-0.44397
],
[
0.45139,
0.50472,
-1.11091
],
[
-0.21304,
0.25505,
0.19746
],
[
-0.34315,
-0.82208,
-0.40471
],
[
0.26532,
0.58021,
-0.40455
],
[
0.3459,
-0.0002,
0.17199
],
[
0.46045,
0.35103,
-0.37704
],
[
-0.22683,
0.26436,
0.19571
],
[
0.96927,
0.02165,
-0.7128
],
[
-0.25391,
-0.22733,
0.15981
],
[
0.03969,
0.27734,
-0.20503
],
[
0.33414,
-0.28599,
-0.26574
],
[
-0.43627,
0.03892,
0.07522
],
[
-0.8693,
-0.05712,
1.16678
],
[
0.39693,
0.62687,
1.10615
],
[
-0.21889,
0.04412,
-0.10381
],
[
-0.08903,
-0.33679,
0.52681
],
[
0.93576,
0.12392,
0.27494
],
[
0.47279,
0.31786,
0.26826
],
[
0.28991,
0.84223,
0.82437
],
[
-0.16958,
0.54109,
-0.21794
],
[
0.38469,
1.16734,
-0.48774
],
[
0.20755,
1.00635,
-0.44995
],
[
-0.42992,
0.04679,
0.10098
],
[
0.55081,
-0.12607,
-0.22513
],
[
-0.38713,
0.23054,
0.53624
],
[
0.43257,
-0.64678,
0.42253
],
[
0.16681,
0.15195,
-0.30124
],
[
0.02419,
0.29986,
0.22279
],
[
-0.07773,
-0.14966,
-0.25388
],
[
-0.2688,
0.69841,
-0.23202
],
[
0.47449,
0.59,
0.55551
],
[
-0.22397,
-0.42203,
0.15872
],
[
0.34232,
-0.43711,
-0.37264
],
[
0.60072,
-0.18833,
-1.081
],
[
0.51618,
-0.63301,
-0.21364
],
[
-0.14334,
-1.10905,
-0.20261
],
[
-0.36202,
0.36873,
0.28915
],
[
-0.97136,
0.42929,
-0.22724
],
[
0.23483,
-0.56681,
0.08251
],
[
-0.01307,
-1.16726,
-0.25924
],
[
0.26497,
0.16757,
0.22395
],
[
0.30306,
-0.08151,
-0.32362
],
[
-0.67972,
-0.59297,
-0.43365
],
[
-0.16441,
-0.02559,
0.05901
],
[
0.14681,
0.2284,
0.53531
],
[
0.15549,
-0.67193,
-0.84783
],
[
-0.11653,
0.03344,
-0.85971
],
[
-0.16966,
0.11894,
0.05507
],
[
0.59547,
0.00543,
-0.36214
],
[
-0.29191,
0.52962,
0.3401
],
[
-0.37183,
-0.05948,
0.21493
],
[
0.92097,
-0.13003,
-0.02475
],
[
-0.21478,
0.86668,
-0.17404
],
[
0.67244,
0.53905,
-0.38686
],
[
0.21568,
0.09167,
0.35616
],
[
-0.14423,
-0.16952,
-0.49968
],
[
0.07139,
-0.30761,
0.20136
],
[
0.53149,
-0.09949,
0.37806
],
[
-0.68951,
-0.58792,
-0.14447
],
[
-0.12618,
0.13837,
0.24593
],
[
-0.12187,
-0.32231,
0.38806
],
[
-0.62419,
0.5743,
0.1175
],
[
0.37824,
0.15585,
-0.60304
],
[
-0.47304,
-0.11951,
0.50522
],
[
0.10591,
-0.06234,
-0.46571
],
[
0.08035,
-0.409,
-0.22949
],
[
-0.13195,
0.83822,
0.02609
],
[
-0.20775,
0.49508,
0.15351
],
[
-0.23215,
-0.39729,
-0.14756
],
[
0.01949,
-1.07677,
-0.00423
],
[
0.4733,
-0.95041,
-0.2869
],
[
0.43338,
-0.60856,
-0.47868
],
[
-0.54633,
-0.43796,
0.83656
],
[
-0.69061,
0.1194,
0.14957
],
[
-0.02024,
-0.09956,
0.7485
],
[
0.45772,
-0.13163,
-0.21588
],
[
-0.38542,
0.0185,
0.15884
],
[
-0.02692,
-0.15953,
0.51693
],
[
0.30255,
0.19058,
-0.35871
],
[
0.09313,
-0.51265,
0.59823
],
[
0.48123,
0.62566,
-0.03938
],
[
0.10957,
-0.53355,
0.42278
],
[
-0.10924,
0.09015,
-0.00188
],
[
1.12339,
-0.202,
0.28823
],
[
-0.40381,
-0.31758,
0.32771
],
[
0.25906,
-0.63638,
0.31157
],
[
0.47709,
-0.34419,
-0.21522
],
[
-0.02761,
0.35388,
1.02309
],
[
0.28263,
-0.34867,
-0.25281
],
[
-0.61225,
0.66731,
0.32202
],
[
0.7561,
0.66041,
-0.1003
],
[
0.24691,
-0.16658,
-0.15492
],
[
0.19187,
-0.43578,
-0.03563
],
[
0.29207,
-0.24657,
0.62447
],
[
0.03336,
-0.35131,
0.61107
],
[
0.40738,
0.59086,
0.10962
],
[
0.14151,
-0.80066,
-0.0436
],
[
-0.20291,
1.19927,
-0.1853
],
[
-0.51807,
-0.35073,
-0.18667
],
[
0.7091,
0.29483,
-0.50267
],
[
-0.06551,
0.23008,
0.05852
],
[
-0.45888,
0.13375,
0.70911
],
[
0.2967,
-0.13456,
-0.09485
],
[
0.0228,
-0.17434,
0.16328
],
[
0.24233,
-0.24003,
0.17219
],
[
-0.32501,
0.91226,
1.63125
],
[
0.18798,
0.07349,
-0.6966
],
[
-0.3066,
-0.34882,
-0.46097
],
[
0.43657,
-0.13858,
-0.49236
],
[
0.30167,
-0.08546,
-0.01425
],
[
0.10566,
-0.30973,
0.35365
],
[
0.41175,
0.06133,
0.35655
],
[
-0.06211,
-0.25329,
-0.45588
],
[
-0.12171,
0.85991,
-0.81759
],
[
0.72952,
-0.28826,
0.21857
],
[
0.05126,
0.52596,
-0.19459
],
[
0.30359,
0.51689,
-0.21841
],
[
0.2901,
-0.35075,
0.33548
],
[
0.16976,
0.31915,
-0.49012
],
[
0.13591,
0.49768,
0.38057
],
[
-0.77431,
0.05435,
0.32012
],
[
0.06779,
-0.394,
-0.27788
],
[
0.1619,
-0.10759,
0.20581
],
[
0.54948,
-0.10811,
0.31676
],
[
-0.04938,
-0.14453,
-0.37391
],
[
-0.17337,
0.09471,
0.00087
],
[
-0.00244,
1.0215,
-0.18791
],
[
0.45726,
-0.57084,
-0.5005
],
[
0.18878,
0.02358,
-0.20275
],
[
-0.121,
-0.33492,
-0.25378
],
[
-0.79048,
-0.30417,
0.08872
],
[
0.05751,
0.08235,
-0.40756
],
[
-0.40915,
0.62869,
0.00035
],
[
-0.27985,
-0.71395,
-0.26175
],
[
0.21472,
-0.26245,
-0.41515
],
[
0.16598,
-0.14792,
-0.20993
],
[
0.69866,
0.03114,
-0.15512
],
[
0.03472,
-0.04397,
0.04456
],
[
0.18064,
0.31013,
-0.29307
],
[
0.06049,
-0.53822,
0.50061
],
[
-0.66334,
0.2434,
-0.64994
]
]
| null | [
[
-0.03005195525849231,
0.04053900880592196,
0.06403837080386214
],
[
0.04053900880592196,
0.09849674006299813,
0.031655992816433456
],
[
0.06403837080386214,
0.031655992816433456,
0.2184274395573457
]
]
| true | null | null | -407,722.100937 | null | 0.674362 | 1.897057 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:43:33 | 2985810765742969052981054749158906822571286449929103214726208253055839386980619786730947178650008474549046596904543575105514453895395944971411572092611209 | PO_2985810765742969052981054 | {"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, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "4944613370450812909744964931352316985310332009829367736244309493657683753030710347493947349111589318401014597678549537657518452844198487867819644655819847", "id": "MD_4944613370450812909744964"} | MD_4944613370450812909744964 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 12938831141731686675230320925908443395314548193485719693555733742265796362544623940037854658184364542141199567334895946306850120860824270591058319180525735 | CO_1293883114173168667523032 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb2 | Sb | A | [
51,
51
]
| [
"Sb"
]
| [
1
]
| 1 | 2 | [
[
3.288589,
0,
0
],
[
0,
4.318079,
0
],
[
-0.127652,
0,
4.40589
]
]
| [
[
0.24868846,
1.14338846,
0.88549577
],
[
2.91809197,
3.32133251,
3.29328382
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 829327557778567548287137807562306106417427599972636193463732335773272811725468715646490119387684103294300194892469664677837464623563894298573514347672310 | 1 | CASTEP | PBEsol | null | [
[
-0.20316,
0.02044,
0.0326
],
[
0.20316,
-0.02044,
-0.0326
]
]
| null | [
[
-0.014225653947135626,
-0.00004836135922157717,
-0.0005153889697065338
],
[
-0.00004836135922157717,
-0.007252314958057828,
0.0004694795572331124
],
[
-0.0005153889697065338,
0.0004694795572331124,
-0.006325771565992304
]
]
| true | null | null | -4,764.941113 | null | 0.206772 | 0.206772 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:38:16 | 8463604526156851098207806351646451804099147409924864464649494885334045373423569586115735995350209690149510707985870388717234088987845956410173446888406537 | PO_8463604526156851098207806 | {"config-type": "cryst", "masses": [121.76, 121.76], "sub-config": "MP", "hash": "10428621912774333210092278393315905572931773491961830253199068153698018846291559946129379799477834200286407241209118434641990188098668073141401517460208733", "id": "MD_1042862191277433321009227"} | MD_1042862191277433321009227 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12962765325690860722526998171478894733708952044589354579699548060074951491604021962002886165094281001565687450052129284163211834179769980673000419050787364 | CO_1296276532569086072252699 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge72Sb48Te144 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 264 | [
[
17.792822,
0,
0
],
[
0,
17.792822,
0
],
[
0,
0,
23.723762
]
]
| [
[
-0.16648744,
0.48465868,
23.47610965
],
[
3.26400423,
0.40444864,
2.56698222
],
[
0.31866944,
-0.0260309,
6.18874662
],
[
11.12419686,
10.54180221,
12.77659809
],
[
0.36114091,
8.24361015,
14.30640116
],
[
3.16151758,
2.77133878,
12.09819339
],
[
8.73501231,
4.16697216,
17.71759345
],
[
12.29989316,
14.84419554,
9.74294575
],
[
2.86633466,
9.72505831,
-0.37547598
],
[
0.28461398,
9.23326471,
8.8048133
],
[
3.04447639,
6.19635026,
8.6467656
],
[
17.82940404,
6.37892241,
11.96199528
],
[
6.29967318,
9.03435875,
8.92869879
],
[
3.06116606,
8.82436786,
11.7248051
],
[
8.58489427,
11.44519717,
16.75531022
],
[
5.77111961,
15.38379845,
23.56070858
],
[
8.92240631,
13.02249525,
8.1012377
],
[
14.90979767,
12.38469375,
9.00115116
],
[
0.41996398,
15.31049202,
2.58520207
],
[
5.06933512,
12.19190853,
16.36979908
],
[
1.97936248,
1.19074903,
18.13949683
],
[
0.75688886,
14.76220621,
8.89845099
],
[
1.50198107,
12.23569666,
10.88669204
],
[
6.08238724,
0.4241275,
23.57069629
],
[
9.30879524,
0.57319576,
3.12952006
],
[
5.95881609,
3.10342401,
8.78170636
],
[
3.4626255,
6.05532435,
14.95550701
],
[
9.55773461,
3.40684501,
12.10599851
],
[
3.50488346,
1.1157167,
21.79120062
],
[
5.94563161,
9.35361535,
2.93496149
],
[
9.35683585,
6.86612546,
2.86666078
],
[
6.12452064,
6.37518592,
5.74428194
],
[
3.25478755,
15.29679155,
16.79049256
],
[
15.06190851,
3.2767261,
23.60341136
],
[
3.13625177,
3.57459573,
23.23438824
],
[
7.02288022,
17.39330197,
14.65319511
],
[
3.4264349,
11.83030501,
8.10799897
],
[
3.05070388,
6.43562813,
20.55270163
],
[
0.08277221,
6.24070777,
17.69930243
],
[
2.4146105,
12.44410399,
20.68009823
],
[
9.92917756,
12.2588985,
1.29028797
],
[
16.07280769,
10.91780013,
15.11220246
],
[
10.4753994,
6.44571666,
19.9793932
],
[
10.45070297,
13.4564088,
14.01559529
],
[
12.46830222,
6.9498051,
14.53519312
],
[
15.27670346,
15.42489987,
-0.04137424
],
[
15.32440601,
9.29059318,
6.11219004
],
[
15.02740823,
6.49950436,
8.76374747
],
[
15.31910375,
15.27029804,
5.89257918
],
[
9.57236031,
0.44514082,
15.32441151
],
[
5.51171806,
2.70235601,
16.3210942
],
[
12.01059967,
9.10195368,
22.83329059
],
[
14.59920617,
14.8660985,
18.23190089
],
[
15.34109568,
2.46124548,
17.65999216
],
[
6.16569323,
3.61667576,
20.58700619
],
[
12.07209166,
3.12233778,
9.04271519
],
[
10.45130792,
15.69280639,
3.32154019
],
[
12.22900656,
0.12193421,
5.86109774
],
[
12.48269662,
9.1194974,
9.18135686
],
[
6.10158569,
8.91388355,
14.78108991
],
[
2.7140459,
9.17796462,
17.40000345
],
[
12.68259897,
10.32850186,
15.18159446
],
[
15.12619397,
12.25649647,
3.1287609
],
[
3.32741785,
6.3477138,
5.89846267
],
[
14.47040393,
0.31482619,
8.63089441
],
[
6.24994224,
15.08480787,
8.81712594
],
[
3.28916328,
12.56730149,
2.80996099
],
[
11.58330505,
0.7463555,
17.81419661
],
[
11.7856984,
6.39680419,
2.77596484
],
[
12.80560075,
0.12387363,
14.329603
],
[
9.26166205,
0.1477338,
20.75829175
],
[
10.7280041,
14.77939408,
22.0325899
],
[
0.26054029,
3.25130016,
3.26000076
],
[
3.05652213,
17.9879025,
8.94113004
],
[
2.97771773,
3.58050295,
5.91815339
],
[
9.17673691,
3.48529356,
23.59990024
],
[
0.20637894,
6.34363924,
23.60590235
],
[
0.5663989,
6.19544283,
5.88985094
],
[
8.98528615,
7.24692744,
16.66629866
],
[
11.43530436,
11.93469549,
19.2919023
],
[
15.20330806,
0.29674869,
5.84724307
],
[
-0.35277828,
12.46769727,
0.02550304
],
[
8.76050943,
14.45999513,
11.9659097
],
[
6.31280428,
3.24073122,
2.7566537
],
[
6.17229437,
0.27285293,
6.02891964
],
[
13.23880259,
17.66149318,
21.03740181
],
[
12.19639232,
3.31311242,
2.62550874
],
[
6.14580085,
6.57163646,
23.40149842
],
[
8.92948786,
9.73929256,
0.23702411
],
[
9.03064005,
5.82999606,
8.93493814
],
[
5.87389095,
5.80665187,
11.81569084
],
[
5.90716353,
12.50639666,
13.96629731
],
[
12.69450237,
0.75872152,
11.71809128
],
[
4.68452976,
15.72429969,
20.07559305
],
[
9.14607988,
15.2238054,
5.85872537
],
[
3.51052378,
3.24676299,
14.66669393
],
[
14.73270572,
9.177502,
11.79671183
],
[
16.9539972,
13.58400113,
17.99079629
],
[
11.57949739,
9.09111785,
19.984992
],
[
14.81880518,
5.33966147,
14.48620355
],
[
12.01189855,
12.57730105,
4.98495549
],
[
6.14259815,
11.87329246,
5.58272312
],
[
0.22886907,
12.27539245,
3.04783915
],
[
15.22239976,
9.68925915,
8.75731833
],
[
8.38913764,
16.25589583,
17.71469915
],
[
14.5223056,
9.52933726,
23.63259158
],
[
0.40236688,
3.32563857,
20.45170957
],
[
6.06000387,
12.44769814,
23.41300444
],
[
14.76270441,
8.6638944,
17.95589864
],
[
15.07589367,
16.77240366,
14.92160576
],
[
6.59791646,
14.94410223,
2.55946179
],
[
1.67747167,
11.88670825,
14.50610779
],
[
4.58472982,
11.60120463,
11.58269977
],
[
15.96309715,
15.78529348,
12.14609167
],
[
0.50282515,
1.78139955,
14.8283002
],
[
12.12459828,
6.18836128,
5.6234331
],
[
14.99139555,
5.96057758,
2.89584101
],
[
6.4674239,
9.71153576,
20.69449855
],
[
17.87879692,
9.31836777,
20.64930479
],
[
6.11775937,
12.01360666,
2.65089317
],
[
-0.09590331,
2.94643794,
9.18221091
],
[
0.23312155,
9.50492551,
3.0225259
],
[
3.39611594,
6.47491468,
2.82547633
],
[
12.39519152,
9.01083664,
6.03432865
],
[
11.71000774,
0.17522371,
8.63355147
],
[
9.02975041,
10.24960849,
6.63593954
],
[
13.74730365,
13.37840507,
20.36480943
],
[
11.93040742,
6.30803581,
8.67186534
],
[
8.68576178,
11.74849361,
21.47719291
],
[
6.04021825,
11.95140295,
8.99866016
],
[
8.91135697,
3.39401638,
5.91694348
],
[
6.64775416,
17.46160862,
12.10179941
],
[
9.14679159,
11.87530305,
10.85850821
],
[
3.24035757,
16.92869581,
-0.0402355
],
[
3.30793471,
3.39250399,
2.55730292
],
[
0.39624615,
0.31342056,
2.64425051
],
[
0.21650306,
3.12865423,
23.5747056
],
[
3.10038144,
0.53869548,
5.3698498
],
[
3.23379202,
3.06931517,
8.6946876
],
[
0.32850887,
-0.11019095,
9.16498746
],
[
-0.01893156,
2.95081498,
6.2370482
],
[
3.49335371,
0.04622575,
11.73140031
],
[
13.28260852,
5.72389746,
20.49009462
],
[
6.30275134,
6.14350558,
15.00648938
],
[
0.59972486,
3.56441824,
11.93810545
],
[
5.85042222,
9.65634243,
17.5005922
],
[
8.73707628,
1.30869764,
18.24381022
],
[
3.52797854,
15.18640488,
3.27494673
],
[
17.69369819,
6.3370559,
20.57749296
],
[
2.96595667,
6.65330552,
23.55330677
],
[
3.26293666,
9.57193328,
2.98959732
],
[
0.14428199,
6.10731498,
3.00387902
],
[
17.7139998,
9.45256124,
23.80250117
],
[
3.1768372,
9.05535428,
8.70218431
],
[
0.20233997,
6.20350298,
8.92369308
],
[
0.34461138,
8.93737008,
6.05605962
],
[
2.99497676,
6.01924051,
11.68639633
],
[
1.26521199,
14.77010623,
11.39340787
],
[
4.33534563,
17.50069945,
15.07339039
],
[
0.30406154,
9.29105579,
11.74530243
],
[
8.79194934,
9.18613152,
18.9314909
],
[
12.00670304,
8.37613109,
11.86078971
],
[
6.01817294,
4.84477192,
17.84109936
],
[
2.94296834,
6.34383496,
17.58020914
],
[
14.8780019,
9.25105753,
3.34217987
],
[
7.99646786,
14.02549442,
15.01911042
],
[
8.94708496,
4.06955646,
20.53519349
],
[
0.38331076,
12.00969224,
8.27323497
],
[
12.27969831,
13.82580558,
2.43014356
],
[
5.75224142,
14.81220404,
11.56500184
],
[
12.51979465,
11.78229997,
10.65220638
],
[
11.857101,
8.35129231,
16.98369887
],
[
12.05479704,
3.07178838,
23.51029559
],
[
11.92939323,
2.30646572,
15.61130297
],
[
15.25560117,
0.58743002,
24.28599144
],
[
12.36389394,
15.05799409,
6.77035837
],
[
12.37670478,
16.35939667,
23.42768945
],
[
0.25143037,
3.20544805,
17.53688956
],
[
8.95336582,
0.43183179,
23.78250203
],
[
9.12218412,
3.38896322,
2.95631288
],
[
6.24522714,
0.41699258,
2.97733213
],
[
5.99221321,
3.71282817,
23.34529682
],
[
9.05645743,
0.47389402,
6.09978251
],
[
9.17837385,
2.96022738,
9.47984923
],
[
6.28234297,
0.17776808,
8.90516482
],
[
5.86718305,
3.3768641,
5.80949856
],
[
9.82106837,
0.47348479,
12.61909604
],
[
3.2388096,
8.95379285,
14.56729137
],
[
11.495195,
11.80009279,
7.97917894
],
[
6.31458356,
3.05057933,
11.67650352
],
[
5.98963326,
0.96880137,
20.82599937
],
[
12.04590063,
0.08239856,
2.97830481
],
[
5.79435703,
14.53120201,
17.59349445
],
[
1.54201492,
15.12550005,
19.50710054
],
[
9.060016,
6.51096294,
23.86750427
],
[
9.22442167,
9.66662668,
3.10245125
],
[
6.39705329,
6.18750723,
2.91723984
],
[
5.78094125,
9.45715179,
23.80651048
],
[
8.97429018,
6.34828317,
5.74255011
],
[
9.12540462,
8.87151884,
9.04188486
],
[
6.10697692,
6.08482485,
8.78263159
],
[
6.27389138,
8.97436135,
5.77006967
],
[
8.86648347,
6.06260162,
11.70409426
],
[
8.84379763,
9.15670219,
14.74491118
],
[
15.50149797,
2.09152843,
14.73570636
],
[
6.02959593,
9.06416173,
11.79960612
],
[
14.99749849,
6.2361528,
23.56161009
],
[
17.45399329,
12.34469549,
20.71969319
],
[
7.68114346,
2.57314454,
14.86189305
],
[
14.65310063,
11.25289235,
17.11221049
],
[
12.13959763,
2.86829187,
6.00339287
],
[
9.13608031,
14.91180826,
0.94458531
],
[
0.40471553,
15.0468024,
5.76193242
],
[
11.77450672,
12.20939887,
22.6387083
],
[
14.40220405,
17.66159994,
18.08410185
],
[
3.30131578,
12.59110828,
5.56210717
],
[
12.68279469,
15.47550266,
12.39120558
],
[
6.25567153,
15.06080535,
5.82657967
],
[
5.90513514,
6.77865595,
20.54610642
],
[
3.02566938,
12.41549313,
23.63019548
],
[
3.19897147,
3.80627607,
20.2864973
],
[
2.9795148,
9.4759588,
20.34810791
],
[
3.2092913,
14.23210467,
14.11291016
],
[
1.2564935,
0.20459966,
20.44670386
],
[
14.73989402,
9.77868587,
20.61919933
],
[
12.38789646,
3.78878572,
11.93839013
],
[
15.40410006,
0.98664757,
11.34479788
],
[
14.29980636,
12.09639666,
13.50970978
],
[
14.68199617,
12.54790731,
0.14841586
],
[
5.27790258,
12.80809175,
20.57540527
],
[
9.47339663,
15.33709229,
9.22360888
],
[
15.14549919,
8.47731887,
14.6452951
],
[
11.8147007,
2.25746429,
20.16339469
],
[
11.20449587,
16.08599217,
15.79639576
],
[
14.72149624,
5.05851709,
17.33300754
],
[
15.05489814,
3.06237597,
2.77359246
],
[
13.81740737,
14.30920097,
15.79350146
],
[
15.63910765,
15.78940362,
20.79598881
],
[
15.12699465,
15.35890629,
9.28652429
],
[
12.32469636,
6.44961329,
23.29649705
],
[
11.47209991,
4.84114218,
17.94569742
],
[
15.17809564,
6.3680332,
6.03532505
],
[
11.18549314,
12.21349122,
16.32420201
],
[
8.87884948,
12.68930687,
3.95313791
],
[
15.09929123,
12.32289928,
5.96052403
],
[
10.19489556,
5.52180659,
14.56778957
],
[
17.66770288,
9.29521931,
17.67769008
],
[
15.02710575,
3.4489962,
8.62614965
],
[
15.00000728,
6.07370434,
11.67569692
],
[
2.37087574,
12.45960153,
17.38199711
],
[
15.00529175,
3.13500627,
20.49018952
],
[
11.02809783,
16.23029196,
19.60209049
],
[
15.29819718,
15.01520235,
2.9899769
],
[
8.61341617,
13.47740433,
18.82269373
],
[
0.59762531,
17.34839289,
16.58459403
],
[
16.46190112,
12.48360405,
11.48690322
],
[
0.17638024,
15.24620656,
23.78729423
],
[
0.52755717,
17.64460779,
12.7836915
],
[
3.26115738,
14.96620092,
8.62251992
],
[
0.51147246,
5.54687667,
14.48890806
],
[
17.43000857,
13.67990444,
15.00020258
],
[
12.09360319,
9.53061835,
2.61286398
],
[
7.69672998,
15.76849706,
21.33240679
],
[
4.70171763,
0.54390878,
17.86479939
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9185625839261374699153175234095309325599399390715577395428811136332062238574827300998759288304872711139150547346002499441850163571788767075592404431985298 | 1 | CASTEP | PBEsol | null | [
[
1.31818,
-0.66326,
0.12213
],
[
-0.05468,
0.05937,
0.15118
],
[
0.08489,
-0.19963,
0.09883
],
[
-0.60902,
1.49911,
0.99489
],
[
-0.08373,
0.70426,
0.76963
],
[
1.17138,
0.22998,
-0.94612
],
[
0.04435,
-0.32378,
-0.10413
],
[
0.24341,
-0.02503,
0.12029
],
[
0.03782,
-0.31586,
0.31259
],
[
0.11547,
-0.3359,
0.31716
],
[
0.20523,
0.06587,
0.21523
],
[
-0.23495,
-0.03588,
-1.10471
],
[
-0.19409,
-0.08805,
0.1321
],
[
0.52477,
-0.03404,
-0.40354
],
[
-0.37083,
-0.25209,
0.07577
],
[
0.03818,
0.38852,
0.05708
],
[
0.12414,
-0.52523,
-0.08609
],
[
0.30981,
0.2147,
0.3108
],
[
-0.10259,
-0.05351,
1.80685
],
[
-0.72597,
-0.93854,
1.57834
],
[
0.2832,
0.07663,
-0.47512
],
[
-1.72617,
0.28241,
-1.45552
],
[
-0.06422,
-0.99532,
-0.00118
],
[
0.59386,
-0.2971,
0.72857
],
[
-0.24526,
-0.15749,
-0.18054
],
[
0.54579,
-0.03594,
0.53089
],
[
0.0012,
-0.1474,
-0.75898
],
[
0.27455,
-0.30441,
0.37258
],
[
-0.69992,
0.34682,
0.73233
],
[
0.55104,
-0.70342,
0.00058
],
[
-1.06317,
-0.07973,
0.32099
],
[
-0.30135,
-1.18134,
0.20173
],
[
-0.58838,
-0.08105,
-0.22394
],
[
0.03423,
0.22332,
-0.39171
],
[
-0.02061,
-0.17597,
-0.03381
],
[
0.00822,
0.22999,
0.93679
],
[
-0.60105,
0.14065,
0.55339
],
[
-0.18715,
0.91824,
0.22053
],
[
0.11083,
0.23481,
-0.23887
],
[
0.3773,
0.00496,
-0.31377
],
[
0.57232,
0.54227,
-0.05044
],
[
2.03319,
0.49481,
-1.29503
],
[
0.24831,
-0.4775,
-0.0145
],
[
0.58973,
0.49396,
-0.28519
],
[
-0.23708,
0.01413,
-0.04462
],
[
-0.74356,
0.48791,
-0.34087
],
[
-0.50626,
-0.33139,
-0.54068
],
[
-0.12245,
-0.17793,
0.3427
],
[
0.38742,
0.04907,
-0.14851
],
[
0.06198,
0.66474,
-0.05381
],
[
-0.05587,
0.11276,
0.04724
],
[
-1.15124,
0.55126,
0.19901
],
[
-0.13048,
0.29588,
0.60977
],
[
0.18441,
0.18268,
-0.21346
],
[
0.03071,
0.84628,
-0.37108
],
[
-0.2496,
0.20602,
-0.0016
],
[
-0.10763,
-0.2715,
-0.24746
],
[
0.40895,
-0.11088,
-0.35324
],
[
-0.31977,
-0.05441,
-1.12964
],
[
0.03514,
0.02928,
-0.08415
],
[
0.55855,
-0.02269,
0.1236
],
[
-0.15133,
-0.19717,
-0.45383
],
[
0.44976,
0.05478,
-0.03731
],
[
0.26092,
0.18838,
-0.22537
],
[
0.31457,
-0.18503,
-0.20419
],
[
0.10209,
-0.02251,
-0.13704
],
[
-0.25279,
-0.62016,
-0.63452
],
[
0.25809,
-0.26128,
0.33502
],
[
1.28447,
-0.33652,
-0.30952
],
[
-0.45289,
-0.09388,
0.13181
],
[
0.13201,
0.56946,
0.37932
],
[
-0.32568,
-0.20711,
0.17531
],
[
0.17547,
-0.4758,
-0.18966
],
[
1.08165,
-0.7731,
-0.85878
],
[
-0.47064,
-0.34286,
-0.56041
],
[
-0.22619,
-0.58182,
0.25289
],
[
-0.44327,
0.10728,
0.07284
],
[
-0.27707,
-0.60122,
0.76396
],
[
0.0522,
-0.9799,
0.15633
],
[
-0.24391,
0.28906,
0.26633
],
[
-0.50727,
0.10295,
0.38323
],
[
1.1452,
-0.44072,
0.56103
],
[
0.06161,
0.24547,
-0.46635
],
[
-1.05568,
-0.01528,
0.02179
],
[
-0.61934,
0.00915,
-0.23006
],
[
0.62075,
-0.17888,
-0.07569
],
[
-0.50682,
0.44235,
0.41812
],
[
0.08053,
0.07519,
0.29501
],
[
0.5234,
0.0396,
-0.56722
],
[
0.0963,
-0.04436,
-0.58792
],
[
0.52542,
0.59177,
0.32584
],
[
-0.33634,
-0.28635,
-0.84265
],
[
-0.98886,
0.18261,
0.12469
],
[
0.06553,
-0.52132,
0.15652
],
[
0.23488,
-0.58429,
0.25625
],
[
-0.50875,
0.05553,
0.78073
],
[
0.82792,
0.03797,
-0.14286
],
[
0.75173,
-0.16252,
-0.22995
],
[
0.36416,
0.09613,
0.3982
],
[
-0.10119,
-0.32035,
0.28967
],
[
0.30292,
-0.15255,
0.57333
],
[
-0.40405,
0.84311,
0.304
],
[
-0.08652,
0.77268,
0.05894
],
[
-0.10555,
-0.98332,
0.76027
],
[
0.0865,
-0.37567,
-0.21392
],
[
0.46314,
0.04849,
0.39601
],
[
-1.1297,
-0.29329,
0.55317
],
[
-0.11154,
0.60865,
-0.90526
],
[
0.19792,
-1.45953,
-0.00906
],
[
0.84563,
0.19882,
0.6451
],
[
-0.54651,
0.64197,
-0.05177
],
[
0.21489,
-0.23901,
0.01958
],
[
-0.48616,
-0.21152,
-0.69161
],
[
-0.38416,
0.05794,
-0.19324
],
[
0.53829,
0.20641,
-0.17224
],
[
0.21955,
0.10402,
0.00162
],
[
-0.68827,
0.64643,
0.0594
],
[
-0.08488,
0.403,
0.00039
],
[
-0.34696,
0.46042,
0.06703
],
[
-0.27646,
0.5245,
0.23787
],
[
0.58916,
0.1872,
0.42977
],
[
-0.35783,
-0.40539,
0.14531
],
[
-0.42256,
0.08293,
1.21105
],
[
-0.21409,
0.18476,
0.01316
],
[
0.55572,
0.16023,
0.78771
],
[
0.40447,
-0.10803,
-0.3156
],
[
-0.21531,
0.36115,
-0.47426
],
[
0.92915,
-0.4268,
0.27283
],
[
-0.29233,
-0.23217,
0.68109
],
[
0.39589,
0.21491,
-0.14651
],
[
0.6619,
0.28732,
0.80413
],
[
0.353,
0.71474,
-0.74914
],
[
-0.68158,
-0.31791,
0.28178
],
[
0.43571,
-0.33237,
-0.28089
],
[
-0.39167,
-0.32859,
0.00802
],
[
0.09293,
-0.38479,
-0.15629
],
[
0.02009,
1.01962,
0.078
],
[
-0.10837,
-0.47605,
0.50408
],
[
-0.36935,
0.99329,
0.9084
],
[
-1.03606,
-0.26414,
-0.49979
],
[
-0.05516,
0.42515,
-1.04131
],
[
0.04276,
-0.30395,
1.02421
],
[
-0.38205,
0.25316,
-0.05672
],
[
-0.10288,
0.2201,
-0.51622
],
[
-1.07063,
-0.44367,
0.28472
],
[
-0.59033,
0.40355,
-0.14926
],
[
-0.30122,
0.13492,
-0.34429
],
[
-0.11825,
0.59698,
-0.12127
],
[
0.0879,
-0.30892,
-0.25227
],
[
0.71538,
-0.48601,
-0.76673
],
[
0.06164,
-0.16374,
-0.1465
],
[
0.20327,
0.57099,
-0.8578
],
[
0.39127,
-0.65215,
-0.75809
],
[
0.05136,
-0.20258,
0.16557
],
[
-0.15494,
0.24196,
-0.01757
],
[
0.319,
1.14763,
-0.20934
],
[
-0.10824,
0.24293,
-0.23189
],
[
0.03571,
0.50995,
1.42273
],
[
-0.10766,
0.05105,
0.03532
],
[
-0.43018,
0.01523,
0.06509
],
[
0.16293,
0.41141,
0.07626
],
[
-0.27388,
-1.9906,
0.20114
],
[
0.01697,
-0.37737,
0.39568
],
[
-0.45836,
0.32421,
0.65053
],
[
0.47973,
-0.25425,
-0.8445
],
[
0.44474,
0.56646,
0.6049
],
[
-0.09233,
-0.00056,
-0.03533
],
[
0.01451,
0.29378,
0.02378
],
[
-0.14779,
-0.10069,
-0.26186
],
[
-0.15639,
-0.77876,
0.18025
],
[
0.6527,
0.93257,
0.40794
],
[
0.09706,
-0.40784,
-0.43752
],
[
0.30951,
-0.15193,
-0.11653
],
[
-0.18185,
0.18528,
-0.06878
],
[
-1.44421,
-0.96642,
0.12066
],
[
-0.27184,
-0.20995,
-0.94874
],
[
-0.14436,
-0.16412,
0.33523
],
[
-0.35996,
0.64074,
0.09085
],
[
-0.04938,
0.42767,
-0.0007
],
[
1.04327,
0.10299,
-0.70129
],
[
-0.07409,
-0.77992,
-0.67891
],
[
0.10239,
-0.8321,
0.33252
],
[
0.68608,
-0.46551,
-0.20022
],
[
0.27002,
-0.4333,
-0.63469
],
[
0.0109,
0.02263,
-0.12238
],
[
0.71985,
-0.02128,
-0.19506
],
[
-0.50335,
-0.2867,
-0.34349
],
[
-0.44897,
0.05775,
0.09857
],
[
-0.46398,
0.12526,
-0.68414
],
[
-0.49179,
-0.54821,
-0.17479
],
[
0.32179,
-0.54152,
-0.628
],
[
0.12303,
0.39758,
-0.0744
],
[
-0.04447,
0.30078,
0.12742
],
[
0.41797,
-0.56026,
-0.03501
],
[
0.04776,
0.35832,
-0.61947
],
[
-0.69712,
-1.02733,
0.28399
],
[
0.45326,
1.05561,
-0.27917
],
[
0.10844,
0.1815,
-0.48359
],
[
0.16356,
0.15205,
0.01381
],
[
-0.15499,
0.20607,
0.37685
],
[
-0.66124,
0.06981,
-0.28997
],
[
-0.13058,
0.76043,
0.42505
],
[
0.45239,
1.08111,
0.68899
],
[
0.28349,
1.05839,
-0.81912
],
[
-0.56766,
0.19058,
-0.07082
],
[
0.22643,
0.00264,
-0.3032
],
[
1.19306,
-0.03264,
0.2718
],
[
-0.4475,
-0.31037,
0.02096
],
[
-0.04481,
-0.1735,
-0.10013
],
[
-1.291,
1.49246,
1.41213
],
[
0.00752,
0.68593,
-0.00572
],
[
-0.05333,
0.04884,
-0.33958
],
[
-0.31565,
0.01004,
0.21064
],
[
-0.54477,
0.05986,
-0.06076
],
[
0.00552,
-0.36798,
-0.34493
],
[
0.15587,
-0.072,
0.49781
],
[
0.07638,
-0.19478,
-0.14474
],
[
-0.10203,
-0.078,
0.03569
],
[
0.11018,
-0.10011,
-0.03344
],
[
-0.22096,
0.51938,
-0.0875
],
[
0.70364,
-0.6613,
-0.02475
],
[
0.06875,
0.48769,
0.35674
],
[
0.63866,
-0.04316,
-0.05408
],
[
-0.22622,
0.35762,
0.55939
],
[
-0.1479,
-0.06128,
0.32816
],
[
-0.31732,
-0.47482,
-0.14045
],
[
0.79761,
-0.40664,
-0.14474
],
[
-0.57315,
-0.08084,
-0.62572
],
[
-0.7891,
-0.32136,
-0.06137
],
[
0.26034,
-0.04548,
-0.13929
],
[
-0.60336,
0.72256,
0.33929
],
[
0.10665,
-1.1207,
0.35204
],
[
-0.21551,
0.19347,
-0.27202
],
[
-0.20087,
-0.24292,
0.15518
],
[
0.06803,
0.69908,
0.31225
],
[
0.45711,
-0.01212,
0.21052
],
[
-0.20157,
-0.11288,
-0.64582
],
[
0.39709,
0.0875,
0.90509
],
[
0.08418,
0.12995,
-0.52757
],
[
-1.72629,
-0.05707,
0.41585
],
[
-0.07289,
0.22407,
-0.05531
],
[
-0.09904,
-0.15233,
-0.4769
],
[
-0.19079,
0.2235,
0.53576
],
[
0.62337,
0.14124,
0.67587
],
[
-0.33432,
-0.05667,
-0.08326
],
[
0.10406,
-0.31099,
0.32486
],
[
0.38425,
-0.34303,
-0.26298
],
[
-0.86429,
0.12355,
-0.19824
],
[
0.24367,
0.57627,
-0.73646
],
[
0.29935,
-0.28057,
0.07687
],
[
0.2826,
-0.2984,
0.20131
],
[
0.66885,
-0.34018,
-0.01621
],
[
0.38072,
0.57403,
0.26075
],
[
0.40659,
-0.13422,
0.23488
],
[
0.11226,
-0.47429,
0.05704
],
[
-0.21102,
0.12815,
-0.2097
],
[
0.56554,
0.44378,
-1.76138
],
[
0.19509,
-0.0383,
-0.35091
],
[
1.7931,
-0.0251,
-0.53353
],
[
-0.29964,
-0.02697,
1.06274
],
[
-0.79026,
0.48803,
0.1821
],
[
0.20256,
-0.06527,
-0.05501
],
[
-0.496,
-0.59358,
-0.21039
],
[
0.59107,
-0.34778,
-0.02919
]
]
| null | [
[
0.427561865514875,
0.02267477264020284,
-0.03398026716673821
],
[
0.02267477264020284,
0.39263771829268634,
0.02572877760573018
],
[
-0.03398026716673821,
0.02572877760573018,
0.39661687785689137
]
]
| true | null | null | -378,940.789106 | null | 0.742919 | 2.460854 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:33:50 | 2248149410218810370146195738269828480317989781888040264690839614013415228470896023394489615259777996544778741771012575125172985733141793226599208823394488 | PO_2248149410218810370146195 | {"config-type": "iter_5", "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": "3758519058302619601002207778188341461505732984937924090517749521198084983912732474163589051752593591978780903386806182114063816946207187687556628220496148", "id": "MD_3758519058302619601002207"} | MD_3758519058302619601002207 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 12971811075358921558691367355099579734525956317721385585612557650391720322324757575925989195902838271310460377111558491677247582812783308687153595269884812 | CO_1297181107535892155869136 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb48 | Sb | A | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
]
| [
"Sb"
]
| [
1
]
| 1 | 48 | [
[
8.358296,
0,
0
],
[
-4.179148,
7.238497,
0
],
[
-1.273424,
-0.735212,
21.497974
]
]
| [
[
-0.32402548,
-0.55966588,
8.43877172
],
[
3.94999114,
4.95475259,
5.76592861
],
[
3.88198617,
2.29657757,
4.49608628
],
[
-0.85352543,
-0.89041335,
19.21357778
],
[
1.39015063,
1.11005172,
5.9740505
],
[
3.60848645,
2.27963968,
9.33710756
],
[
-2.49703138,
3.33290862,
8.29292946
],
[
2.06914567,
1.14554484,
1.05484109
],
[
-3.21548144,
3.08816755,
19.04851634
],
[
2.9324887,
4.46538357,
16.87358781
],
[
1.39486143,
3.36878901,
8.12468632
],
[
0.71873895,
2.9207144,
19.14835293
],
[
-2.4595533,
5.80022245,
4.48056475
],
[
3.14771565,
-0.70973114,
18.58785775
],
[
3.51241148,
4.45980949,
11.80842866
],
[
0.71019525,
1.10782716,
16.77880324
],
[
3.24739788,
-0.57637314,
13.13102701
],
[
5.90194327,
1.18610005,
5.85634909
],
[
3.95087239,
-0.03298471,
2.66304003
],
[
-1.07311365,
4.33943508,
16.8970421
],
[
-0.50158147,
4.61393365,
6.31120322
],
[
1.25516052,
5.30268349,
15.21542758
],
[
-0.82515915,
4.59936319,
11.57594957
],
[
-2.92070124,
5.91094493,
9.68027972
],
[
-1.24186439,
1.97717755,
20.48408655
],
[
1.92037873,
5.90015774,
4.55886037
],
[
0.69496591,
5.48974266,
20.08327832
],
[
3.60971366,
-0.29389294,
8.11565717
],
[
-0.23637919,
2.50524961,
4.53458915
],
[
3.36821772,
1.95088571,
15.5101863
],
[
5.38232157,
0.72385249,
16.86900874
],
[
-2.18318538,
3.74836483,
2.61789429
],
[
2.8290181,
1.75694357,
20.69053159
],
[
1.49123819,
5.84826217,
9.67258344
],
[
-0.83233352,
1.99399956,
15.27478348
],
[
-0.69467385,
-0.29752121,
12.93027893
],
[
-0.09705075,
0.11384074,
2.24163674
],
[
4.38021515,
4.7288039,
0.92677766
],
[
5.64782627,
0.88813464,
11.95482986
],
[
2.13406925,
3.70625271,
2.41656576
],
[
-3.25516404,
5.21968441,
20.40660785
],
[
1.14011572,
3.31157496,
13.35138125
],
[
6.18238804,
1.40740926,
1.27631322
],
[
-0.46564393,
2.50229815,
9.69431789
],
[
1.18830557,
0.73991319,
11.81277125
],
[
-0.16395359,
4.77849536,
1.10226562
],
[
-2.80103016,
2.87155617,
13.32803445
],
[
-2.97061943,
5.42055458,
15.29460461
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5206172951336152839815646166775823435839437756794949052717268561469568317854798287196208257818018014266746210702931861703933805881670367432329657881762984 | 1 | CASTEP | PBEsol | null | [
[
-10.30755,
6.13182,
-9.02195
],
[
-1.00073,
-2.51341,
3.83198
],
[
-1.13641,
0.15571,
0.06296
],
[
-3.95815,
3.09823,
-2.88304
],
[
2.12498,
-0.98777,
1.34259
],
[
-0.23149,
-0.72548,
1.8536
],
[
-0.79709,
0.7691,
-2.24562
],
[
0.44966,
0.77412,
-1.1315
],
[
-1.12815,
-2.81483,
-2.60603
],
[
2.845,
-1.29787,
1.89099
],
[
1.82881,
0.85074,
-1.5749
],
[
2.33602,
0.44435,
-1.77841
],
[
2.89918,
2.4683,
-0.94872
],
[
-1.88885,
2.63194,
-0.99691
],
[
-0.22179,
-1.6552,
-0.54358
],
[
5.53376,
-4.04353,
4.11941
],
[
0.16314,
2.12482,
2.31168
],
[
0.7809,
-0.25829,
1.51933
],
[
0.69972,
0.18322,
0.1198
],
[
0.25126,
-0.46571,
-0.2011
],
[
0.0067,
1.12071,
-0.85269
],
[
-2.25994,
2.60944,
-0.90621
],
[
0.46667,
-1.71593,
-0.28437
],
[
10.41612,
-5.18867,
7.8856
],
[
-1.34771,
-2.20178,
2.02766
],
[
-2.33801,
0.60013,
-1.25819
],
[
2.2189,
-0.21321,
3.23571
],
[
-0.00835,
0.57104,
-0.33376
],
[
-0.76116,
-0.0734,
-1.60894
],
[
-0.81112,
-0.0956,
-0.80751
],
[
-0.004,
-0.55031,
0.5758
],
[
0.06401,
-0.74467,
1.08174
],
[
0.50911,
-0.57671,
-1.0844
],
[
-0.46405,
-0.31231,
0.71312
],
[
-3.95148,
1.68894,
-4.1014
],
[
-1.6263,
-2.75522,
4.63748
],
[
-0.20602,
-1.02359,
1.93076
],
[
-1.51621,
1.13993,
-1.07018
],
[
-2.52512,
-2.88575,
-4.72811
],
[
-0.63688,
0.03634,
0.27243
],
[
3.30061,
1.00168,
3.81223
],
[
0.46174,
-0.58733,
-1.29937
],
[
-1.20107,
-1.21551,
-1.71643
],
[
-0.41612,
-2.7749,
1.90359
],
[
4.09109,
2.71757,
-2.51506
],
[
1.45309,
0.40205,
-0.6514
],
[
-1.19671,
5.28463,
2.34518
],
[
-0.96001,
0.87215,
-0.32383
]
]
| null | [
[
0.7414262554688744,
-0.20863008193952404,
0.31729100870027804
],
[
-0.20863008193952404,
0.6515227635967329,
-0.003981879220833649
],
[
0.31729100870027804,
-0.003981879220833649,
0.6347229280731077
]
]
| true | null | null | -114,343.096887 | null | 3.333377 | 15.008011 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:27:37 | 8426436333253204647224258023099234478108718569026627069596225750293386797036999302348758582865356485824960625342953607517701535265384900871120073537705750 | PO_8426436333253204647224258 | {"config-type": "cryst", "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], "sub-config": "spc_ele_cryst", "hash": "2715333019700714844145994706090996120496929084575008822287006054578880522607264016889143281893607225757542324686604781612875117960083345583094603658552292", "id": "MD_2715333019700714844145994"} | MD_2715333019700714844145994 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12976709392092083168586296120501143110275415061099814675203906014110325974674463625745968279688998598264895234960962103544211554942162277673912493615698068 | CO_1297670939209208316858629 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
SbTe2 | SbTe2 | A2B | [
51,
52,
52
]
| [
"Sb",
"Te"
]
| [
0.3333333333333333,
0.6666666666666666
]
| 2 | 3 | [
[
4.559499,
0,
0
],
[
-2.227267,
3.857739,
0
],
[
0,
-0.144315,
5.625503
]
]
| [
[
-0.22190954,
-0.12984128,
-0.09543666
],
[
2.22992226,
1.03074218,
1.75427936
],
[
-0.02831024,
2.47776741,
3.8651706
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3979754558902851515814748557610804121995174803967305589751686216691359164542575630661667796941895069764836263335202784865005344851283455972184792057239096 | 1 | CASTEP | PBEsol | null | [
[
0.21077,
0.08681,
0.48811
],
[
-0.08032,
0.32059,
-0.23957
],
[
-0.13044,
-0.4074,
-0.24855
]
]
| null | [
[
-0.006608431584841332,
0.00027435053963315796,
0.001230959792708649
],
[
0.00027435053963315796,
-0.015835973552954498,
0.006816377213254501
],
[
0.001230959792708649,
0.006816377213254501,
-0.010658761118092433
]
]
| true | null | null | -3,520.250257 | null | 0.480549 | 0.538713 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:54:04 | 4638610031516774384397669095226916527535668067393225604598485540301704346489252753462745811740513443128250881001975939667264865019590294786415578233046773 | PO_4638610031516774384397669 | {"config-type": "cryst", "masses": [121.76, 127.6, 127.6], "sub-config": "MP", "hash": "6717699289167536533820831093554341532460593486241982174247821619648363456275460199105043519037474773068583892705170859913511860493649929623215430760610223", "id": "MD_6717699289167536533820831"} | MD_6717699289167536533820831 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 12987081623582500467702138266890838750433710475206126828970920549053505253008065716170617276779851461589401524135055284621280974019894909669148225966552691 | CO_1298708162358250046770213 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge16Sb64Te112 | GeSb4Te7 | A7B4C | [
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
]
| 3 | 192 | [
[
16.917904,
0,
0
],
[
0,
14.651335,
0
],
[
0,
0,
23.759408
]
]
| [
[
0.00673333,
2.15512347,
2.37777027
],
[
1.37682978,
4.06202402,
11.5923102
],
[
17.20310603,
10.55640408,
1.78794297
],
[
17.21249546,
10.56299718,
7.8928991
],
[
16.123693,
12.73499899,
16.08721004
],
[
4.00605816,
3.48984544,
2.6158633
],
[
4.99460513,
5.90567476,
22.02661062
],
[
4.08069995,
10.54370137,
1.7609998
],
[
4.0672333,
13.50479478,
15.9932891
],
[
10.24279272,
6.2418936,
7.91494783
],
[
8.22683836,
10.46789536,
2.50690266
],
[
8.13950814,
12.85629739,
15.78159278
],
[
12.39019919,
3.77736324,
2.21694284
],
[
14.09530398,
4.29458466,
12.23051166
],
[
15.41329329,
8.11149185,
16.49729743
],
[
12.7454075,
3.38293465,
14.7668047
],
[
16.33159712,
0.65501723,
11.80379269
],
[
16.15470351,
2.75697101,
8.41135314
],
[
1.35471808,
2.68985324,
16.06580282
],
[
1.75068162,
6.93588338,
2.13083875
],
[
17.10650479,
5.34656517,
21.8545925
],
[
1.38004418,
7.13536131,
7.95051566
],
[
0.91091071,
5.55036524,
15.13239071
],
[
16.24460526,
7.16397537,
12.33450659
],
[
2.33265752,
9.53183622,
22.01321031
],
[
2.34646253,
9.27275666,
15.63590009
],
[
1.21203248,
12.14079945,
12.52170696
],
[
2.20169603,
14.41799784,
1.98063177
],
[
3.68275701,
0.76392061,
12.10819823
],
[
6.51378215,
2.32034658,
22.36670278
],
[
3.95330814,
3.13292427,
7.89064195
],
[
5.94992533,
1.93145619,
16.07580553
],
[
5.89446844,
4.53221467,
11.57209094
],
[
6.68363791,
6.73886688,
2.52899891
],
[
5.80828864,
8.08305361,
9.39584797
],
[
4.22035725,
6.03564676,
15.50778936
],
[
4.70674699,
9.29718044,
11.78069855
],
[
6.3406274,
9.4207498,
22.26791116
],
[
4.77274373,
10.66539536,
8.29554978
],
[
6.14326314,
9.68393173,
15.57818849
],
[
6.37977543,
11.98489459,
11.92099785
],
[
6.09310155,
14.66270444,
2.38763043
],
[
3.74164824,
13.68589993,
22.1051117
],
[
5.47854177,
13.8847039,
8.58453546
],
[
8.00015536,
1.25957527,
12.05020151
],
[
8.17353004,
2.75815777,
2.1889305
],
[
7.82478437,
3.18968354,
8.04084893
],
[
10.03899964,
1.90398494,
15.98150444
],
[
11.03580255,
4.74880535,
12.53429945
],
[
10.49270399,
6.99579269,
2.51517093
],
[
8.41097282,
5.53070315,
22.07869124
],
[
8.22903768,
6.17278325,
15.60551181
],
[
8.36383954,
8.68151669,
11.45098924
],
[
10.23979825,
8.99000055,
22.0819938
],
[
7.91825579,
9.92462386,
5.8854192
],
[
10.4704062,
9.35124387,
15.51049793
],
[
11.37419446,
11.41989516,
11.59851141
],
[
10.95190666,
14.29589361,
2.14651996
],
[
7.58265533,
13.1093992,
21.98909451
],
[
10.58250423,
14.51680644,
8.44224037
],
[
11.83549495,
1.50233324,
12.41859113
],
[
15.32640293,
1.68373142,
21.0270048
],
[
12.26109866,
3.12713699,
8.38519403
],
[
14.96940132,
1.96818709,
16.34469075
],
[
14.55340698,
6.79467382,
2.16443455
],
[
12.7832021,
5.93839119,
21.69999003
],
[
14.78100355,
6.82547092,
7.9997214
],
[
12.75620112,
5.28571817,
16.76249994
],
[
12.7025037,
8.00780435,
12.45510934
],
[
14.34699164,
8.77912389,
22.00370655
],
[
12.79990007,
10.55099774,
8.42769961
],
[
13.60470168,
11.89410027,
13.38260535
],
[
14.50960653,
14.30799562,
1.7089667
],
[
12.27449764,
13.10170725,
22.61489356
],
[
14.62490205,
13.88049896,
7.73352099
],
[
12.34990074,
12.92410377,
15.65179513
],
[
2.15884298,
11.7117058,
0.14802111
],
[
5.94368262,
4.46616645,
6.28414958
],
[
4.67318187,
7.90782364,
17.75279206
],
[
10.35360499,
4.33263418,
0.50334306
],
[
10.88169736,
1.88515797,
21.6099894
],
[
2.28669158,
1.26986051,
21.41069548
],
[
16.58189751,
12.72990032,
21.83259129
],
[
1.63677338,
13.94660579,
8.4699676
],
[
12.39449634,
10.85269803,
1.99431719
],
[
0.08567227,
0.6508416,
-0.18817451
],
[
16.29129867,
2.96830187,
13.37039302
],
[
1.66866363,
1.7829063,
10.14949639
],
[
0.6134432,
3.13230891,
19.86279381
],
[
2.28503362,
1.74878335,
4.13216496
],
[
-0.63821101,
0.94527483,
6.18687856
],
[
16.65760513,
15.14690176,
17.80929194
],
[
1.66761472,
3.99140459,
0.09964696
],
[
2.15513795,
6.90737189,
12.48359687
],
[
16.69910475,
5.42226862,
9.76758767
],
[
2.77047596,
6.6271651,
20.74740409
],
[
16.96520646,
5.02851399,
3.08926951
],
[
0.99676907,
4.4282781,
6.6391389
],
[
2.92238182,
4.75353773,
18.06769926
],
[
-0.21475587,
7.95088392,
-0.05965987
],
[
16.62850633,
9.46782454,
14.4216993
],
[
1.35514103,
9.56134401,
9.98681572
],
[
16.68179773,
9.68862016,
20.1153088
],
[
1.9928445,
9.41210551,
3.79637325
],
[
16.27030355,
7.61542695,
5.93205891
],
[
0.94665824,
7.30367585,
17.64939112
],
[
1.05364706,
-0.33964725,
14.21218884
],
[
16.57020724,
12.49899528,
10.08330268
],
[
2.00460244,
12.36650326,
19.88940435
],
[
0.61332477,
12.47389755,
4.10591082
],
[
2.4138973,
11.35850606,
6.38013759
],
[
1.23162341,
11.29959305,
17.09510789
],
[
4.36948857,
1.47114055,
0.6364195
],
[
3.94300513,
3.14633024,
13.50399217
],
[
5.41364469,
2.26568244,
10.2292092
],
[
4.3962527,
3.40800308,
20.66959203
],
[
5.84219212,
2.38056356,
4.33245677
],
[
3.56867959,
0.74737925,
6.43119656
],
[
3.93104417,
0.95541356,
17.62009577
],
[
6.16870766,
4.48398247,
0.57659331
],
[
6.1735631,
7.11673946,
13.56110979
],
[
3.51024515,
5.48698356,
10.02521093
],
[
6.57837471,
6.98096554,
20.02328861
],
[
4.01923721,
6.23188674,
4.39038221
],
[
6.25774659,
4.82534393,
17.1459055
],
[
4.1467982,
7.90631456,
23.80609524
],
[
3.9120792,
11.0785044,
14.43260487
],
[
8.05129819,
10.30979281,
9.05456783
],
[
4.30596184,
10.33119841,
20.01730124
],
[
5.92285668,
9.18934661,
4.15542542
],
[
3.63335673,
8.4077272,
6.79766167
],
[
6.52210576,
11.70070264,
0.65671004
],
[
5.92486991,
13.95299377,
13.98730605
],
[
3.99250692,
12.78689402,
11.05969555
],
[
5.76753341,
14.79189991,
20.36169386
],
[
4.13940508,
13.01649509,
3.57151421
],
[
6.11201577,
12.81039476,
5.78090156
],
[
6.04808301,
11.88359526,
17.2318908
],
[
8.73479842,
0.71403281,
0.3531836
],
[
8.23487436,
3.63697414,
13.78570747
],
[
10.03189412,
2.66414015,
10.45050433
],
[
8.51728493,
3.29297545,
19.88058961
],
[
10.51369911,
2.03383972,
3.72820751
],
[
7.88489368,
0.50390336,
6.65032958
],
[
7.79751271,
0.6047192,
17.71059535
],
[
10.77550368,
6.65667289,
14.71890574
],
[
8.38138341,
5.93997354,
9.9836082
],
[
10.18369848,
6.8642237,
20.28910887
],
[
8.46746171,
5.2152306,
3.92564819
],
[
10.24890008,
3.99449602,
6.29087349
],
[
10.00079902,
4.42193407,
17.63979232
],
[
8.56074703,
7.75377951,
0.33327322
],
[
8.72828503,
10.69710085,
13.55640542
],
[
10.92109916,
8.86008716,
9.66145439
],
[
8.34284442,
10.3778043,
20.65060826
],
[
10.64279964,
9.54612127,
3.81172183
],
[
9.46297885,
7.74449056,
5.30980002
],
[
8.10306697,
8.22439504,
17.51550686
],
[
10.21230665,
11.55289998,
0.12466561
],
[
10.5581932,
14.11849525,
13.56329565
],
[
8.48568229,
13.3392933,
10.03568883
],
[
10.17879228,
13.84199525,
20.65060826
],
[
8.98327168,
12.91629461,
3.61287934
],
[
10.58680138,
12.11180445,
6.8219913
],
[
10.33379412,
11.56889923,
17.49500249
],
[
13.17860735,
0.96051222,
-0.38148105
],
[
14.24560264,
1.65340315,
10.10100344
],
[
12.94140142,
2.87019653,
19.96809551
],
[
14.47719183,
2.42689108,
3.53654036
],
[
12.43570835,
0.73646401,
6.17602052
],
[
12.41870586,
0.63224906,
17.55729965
],
[
14.43369589,
4.06231705,
23.74339416
],
[
14.8677078,
5.99119461,
14.75200259
],
[
12.53789249,
5.88599802,
10.12229187
],
[
15.1714011,
6.59320331,
19.73598985
],
[
12.66000592,
6.11341604,
4.16682994
],
[
14.11890445,
4.49246559,
6.60996234
],
[
15.73720348,
4.29688492,
17.76479056
],
[
12.62740512,
7.70862409,
0.37924767
],
[
13.51050279,
9.25470622,
14.94400237
],
[
14.68430081,
9.31117247,
10.1379018
],
[
12.31860262,
10.32529392,
20.42410982
],
[
14.72189239,
9.67248904,
3.14051855
],
[
12.73129797,
8.36012501,
6.35837397
],
[
12.66949687,
7.92665061,
18.02060811
],
[
14.77770455,
11.80260268,
23.95779906
],
[
14.09009326,
0.55556397,
14.03209253
],
[
12.73050283,
13.30799805,
10.23990094
],
[
14.67990215,
14.05739918,
19.77659468
],
[
12.69150706,
12.90570169,
4.14299925
],
[
15.00350782,
11.90989441,
5.75319809
],
[
14.27999674,
11.04170025,
18.08711069
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6393111733156272206693042542386324101288081602303730997569677167409883331711460510117406155707927482709735480984877807896490937206465994721227597702383825 | 1 | CASTEP | PBEsol | null | [
[
0.24755,
0.68457,
-0.29222
],
[
0.57619,
0.59492,
0.60725
],
[
-0.39548,
-0.25687,
0.81276
],
[
-1.03123,
0.31611,
-0.74826
],
[
-0.34424,
0.17382,
-0.07653
],
[
-0.10329,
0.63957,
0.23868
],
[
-0.17817,
-0.46569,
-0.35162
],
[
0.08206,
-0.24206,
0.28621
],
[
-0.30393,
-0.72702,
-0.14706
],
[
0.51231,
0.70797,
0.22991
],
[
0.10088,
0.15685,
-0.03969
],
[
0.36781,
0.32233,
0.42836
],
[
0.51108,
0.15102,
0.15575
],
[
-0.10688,
-0.06326,
0.06488
],
[
0.29914,
0.12314,
0.82245
],
[
-0.46097,
-0.42612,
-1.09382
],
[
0.10063,
-0.8358,
0.06664
],
[
0.49994,
0.81656,
-1.22511
],
[
0.45407,
0.03226,
0.14396
],
[
1.02354,
0.13658,
-0.3834
],
[
0.06713,
0.27934,
0.34706
],
[
0.44883,
-0.20401,
0.30049
],
[
0.16308,
0.22082,
0.21056
],
[
-0.55914,
0.58748,
-0.38586
],
[
-0.32513,
-0.85063,
-0.38183
],
[
-0.14523,
-1.65683,
0.1439
],
[
0.44046,
-1.15517,
-0.05988
],
[
-0.39843,
-0.33326,
-0.22714
],
[
-0.54965,
-0.21982,
0.82884
],
[
0.28269,
-0.18393,
-0.91461
],
[
-1.2228,
1.01136,
-0.30188
],
[
0.36737,
0.67032,
-0.99237
],
[
0.08624,
1.50005,
1.15335
],
[
-1.40923,
0.61866,
-0.53587
],
[
0.25417,
-0.40425,
-0.11677
],
[
-0.16249,
-0.43245,
-0.0848
],
[
-0.00083,
0.06073,
-0.06293
],
[
-0.80233,
-0.465,
0.35921
],
[
0.05295,
0.40909,
0.35016
],
[
0.17001,
-1.02563,
0.14571
],
[
1.31184,
-1.02123,
-0.08635
],
[
1.03407,
-0.51833,
-0.23867
],
[
0.0318,
-0.87969,
0.09723
],
[
0.69312,
0.13951,
-0.6632
],
[
0.07332,
-0.44821,
-0.22379
],
[
0.05481,
1.25129,
0.01354
],
[
0.37062,
-0.40978,
-0.21138
],
[
0.4076,
0.30639,
-0.22965
],
[
-0.45164,
-0.31567,
0.00579
],
[
0.40585,
-0.67575,
-1.32735
],
[
0.10058,
-0.57461,
-0.02153
],
[
-0.81784,
-0.47499,
-0.07925
],
[
-0.30775,
-0.59439,
-0.17012
],
[
1.25179,
0.74206,
0.39551
],
[
-0.1071,
1.37503,
0.69946
],
[
-0.06822,
0.72804,
1.01751
],
[
-0.92904,
-0.62118,
0.7169
],
[
-0.19142,
0.09332,
-0.34613
],
[
0.77776,
0.07845,
0.0995
],
[
-0.13821,
-0.15182,
-0.63547
],
[
1.00721,
0.74343,
-0.34006
],
[
0.01382,
1.09643,
1.66164
],
[
-0.13898,
0.52025,
-0.76324
],
[
-0.96357,
0.53724,
-0.37717
],
[
1.31224,
-0.07877,
-0.2519
],
[
0.61603,
-0.87086,
0.22356
],
[
-1.85921,
0.65855,
1.08546
],
[
-0.04595,
0.109,
0.70247
],
[
0.22301,
0.10647,
-0.43213
],
[
0.67756,
0.52776,
-0.86038
],
[
0.13797,
0.42214,
-1.1562
],
[
0.73713,
-0.70551,
-0.68572
],
[
0.7759,
-0.06742,
0.92663
],
[
0.10762,
-1.14439,
-1.2002
],
[
-0.14483,
0.39541,
-0.2737
],
[
-0.32668,
0.29803,
1.32062
],
[
0.07682,
0.77442,
0.04321
],
[
-0.13193,
0.51601,
-0.10264
],
[
-0.20858,
0.64524,
-0.30078
],
[
-0.34683,
-0.11935,
-0.49478
],
[
-0.67967,
0.45896,
0.31069
],
[
-0.24699,
0.24854,
0.32448
],
[
0.2588,
-0.36628,
-0.07013
],
[
0.29492,
-0.573,
-0.79238
],
[
0.41394,
0.07486,
-0.57825
],
[
-0.18745,
-0.16441,
0.06381
],
[
0.59355,
0.99162,
0.33369
],
[
-0.146,
-0.18539,
-0.31387
],
[
0.01036,
0.58,
-0.54656
],
[
-1.11322,
0.79212,
-0.76202
],
[
0.19529,
-0.08245,
-0.21004
],
[
1.2319,
-1.27932,
-0.00842
],
[
0.39123,
-0.20894,
0.49064
],
[
0.29665,
-0.24283,
0.57925
],
[
-0.32541,
-0.21914,
1.20282
],
[
-0.98656,
0.27499,
-0.50404
],
[
-0.56306,
-0.6584,
0.75649
],
[
1.05478,
-0.30294,
-0.42765
],
[
-0.24705,
-0.17919,
-0.08277
],
[
0.37987,
-0.02093,
0.39272
],
[
0.04768,
0.44718,
-0.73138
],
[
0.97432,
-0.9192,
0.7011
],
[
-0.49641,
0.44989,
0.32528
],
[
-0.2817,
-0.45916,
-0.7599
],
[
1.06046,
1.26276,
-0.94525
],
[
0.00743,
-0.41415,
0.11305
],
[
0.47998,
0.33244,
0.27907
],
[
-0.33447,
0.63839,
-0.13201
],
[
0.50648,
0.67306,
0.48955
],
[
-0.37467,
0.72371,
-0.56676
],
[
0.00762,
0.58768,
0.50759
],
[
0.06713,
0.70998,
0.68715
],
[
-0.56595,
-0.50488,
-0.02608
],
[
-0.2083,
1.22552,
0.87985
],
[
1.24383,
-2.03561,
-0.86854
],
[
0.48178,
0.10158,
0.2231
],
[
0.34901,
-0.26337,
0.14177
],
[
0.58544,
-0.97706,
0.85709
],
[
-1.04488,
0.5017,
0.78815
],
[
-0.12683,
0.16857,
0.26599
],
[
0.01051,
0.3192,
-0.3934
],
[
0.42099,
0.20227,
-0.21505
],
[
-0.32346,
-0.05106,
0.78947
],
[
-0.12959,
-0.57475,
-0.8151
],
[
-0.7023,
-0.80022,
0.55707
],
[
-0.02544,
0.6762,
0.75132
],
[
0.12618,
0.52734,
-1.56166
],
[
-0.46313,
-0.2598,
-0.19633
],
[
0.52885,
-0.06768,
0.47511
],
[
-0.2673,
0.13975,
-0.65846
],
[
0.91804,
-0.20558,
-0.41437
],
[
-0.73976,
0.0654,
-0.42407
],
[
0.45231,
1.15541,
0.08527
],
[
-1.7027,
-0.60156,
-1.62178
],
[
0.37701,
-0.335,
-0.08602
],
[
-0.3578,
-0.67331,
-0.04688
],
[
0.49184,
-0.44841,
0.64204
],
[
0.16679,
0.76862,
1.10155
],
[
-0.26068,
-0.76933,
-1.35608
],
[
0.02295,
-0.35465,
0.12981
],
[
-0.59681,
-0.2956,
-0.33479
],
[
-0.66534,
-0.02502,
0.78214
],
[
0.53412,
-0.3623,
0.26417
],
[
0.00751,
0.438,
0.58333
],
[
1.00816,
-0.28976,
-0.25047
],
[
1.52731,
-0.19968,
-1.00646
],
[
-0.38744,
-0.05464,
-0.1488
],
[
0.50392,
-0.54643,
-0.7183
],
[
-0.04375,
-1.00786,
0.59847
],
[
-0.24228,
-0.09295,
0.93365
],
[
0.14387,
-0.22588,
-0.04447
],
[
-0.91292,
0.51034,
0.31362
],
[
0.09371,
0.29914,
0.47924
],
[
-0.38973,
-0.00647,
0.43318
],
[
0.08755,
1.11415,
-1.42759
],
[
1.12178,
2.01587,
-0.71923
],
[
-1.03531,
-2.38374,
2.76715
],
[
0.43871,
0.84578,
-0.30855
],
[
-0.5574,
0.14381,
0.18084
],
[
-1.65958,
-0.88883,
0.82604
],
[
-0.70009,
0.20229,
0.73129
],
[
0.0988,
0.10579,
-0.35793
],
[
-0.82272,
-0.01017,
0.47417
],
[
-0.15192,
-0.10609,
-0.05259
],
[
-0.2333,
0.54674,
-0.46386
],
[
-0.27658,
0.95522,
0.3603
],
[
-0.87528,
0.00552,
0.54269
],
[
-0.23129,
0.84795,
-0.71084
],
[
-0.23453,
-0.69209,
0.21225
],
[
0.42753,
-0.12895,
0.27811
],
[
-0.12987,
0.16038,
0.07857
],
[
0.06201,
0.78401,
-0.22701
],
[
0.41804,
-0.31194,
-0.33522
],
[
-0.18896,
-0.58714,
-0.17197
],
[
-0.38309,
0.14089,
0.36412
],
[
-0.20816,
-1.13235,
0.16486
],
[
0.45321,
-1.20559,
-0.00937
],
[
-0.41458,
0.65054,
0.48021
],
[
-1.50924,
0.50645,
-0.31649
],
[
-0.9029,
1.24999,
-0.60929
],
[
0.49451,
-0.32487,
0.79887
],
[
0.08559,
-0.0131,
-0.0415
],
[
0.7033,
-0.68416,
0.73058
],
[
0.14197,
0.11274,
0.63721
],
[
-0.31179,
0.08423,
-0.09734
],
[
0.05224,
-0.18194,
-0.23299
],
[
0.15508,
-1.40039,
-0.63876
],
[
0.30074,
0.44093,
-0.16552
],
[
-0.59604,
-1.68219,
-0.28429
],
[
0.15464,
0.62332,
-0.02673
],
[
0.15043,
-0.63354,
0.34388
],
[
0.31975,
0.13154,
-0.60003
]
]
| null | [
[
0.3334292724373917,
0.0020331542821501788,
-0.006226563667067913
],
[
0.0020331542821501788,
0.4146717040130643,
-0.05234466052274186
],
[
-0.006226563667067913,
-0.05234466052274186,
0.2156777036990373
]
]
| true | null | null | -256,760.790312 | null | 0.958332 | 3.796209 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:03:44 | 3457893507010741546695148171083705416073163557714616301587752183686550495924735791201117112532757554514632186892034701885002774906447019818726910026463317 | PO_3457893507010741546695148 | {"config-type": "iter_5", "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": "domain_iter", "hash": "4728871142888732527818167678761557951569218596866218486980881120744948419485954697966422289135367013535837264962827378475725469931492765786843182484595776", "id": "MD_4728871142888732527818167"} | MD_4728871142888732527818167 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 12996251654138309247295567332933210367299929538384253305003430245760641266944336831353325673812952841712945870118448398412790044669870044110599043967941197 | CO_1299625165413830924729556 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb6 | Sb | A | [
51,
51,
51,
51,
51,
51
]
| [
"Sb"
]
| [
1
]
| 1 | 6 | [
[
4.62682,
0,
0
],
[
-2.334214,
3.80788,
0
],
[
0,
0.800592,
11.206666
]
]
| [
[
0.06349539,
-0.06289077,
2.61476172
],
[
0.12304111,
0.62692923,
8.65740724
],
[
2.35882151,
1.78573292,
6.31797088
],
[
2.27236439,
1.34580992,
1.03031846
],
[
-0.15181408,
3.15795819,
10.32177645
],
[
-0.17841996,
3.16810666,
4.95314465
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9229594636890913951581993157813670575333957811555654953597641865398842211233153560787534210754137122412435868805239830172176272003707071536504584676007020 | 1 | CASTEP | PBEsol | null | [
[
-0.29753,
0.34053,
-0.13853
],
[
-0.62589,
0.45804,
0.3397
],
[
-0.70633,
0.21887,
0.9181
],
[
0.08334,
-0.23502,
0.51774
],
[
0.72381,
-0.30937,
-0.84506
],
[
0.8226,
-0.47304,
-0.79195
]
]
| null | [
[
-0.03621457722379121,
0.003747935180183568,
-0.0027234950005334568
],
[
0.003747935180183568,
-0.02011023422667778,
-0.002250840939811025
],
[
-0.0027234950005334568,
-0.002250840939811025,
-0.017714035818363373
]
]
| true | null | null | -14,294.722225 | null | 0.910672 | 1.23597 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:56:50 | 199954476902392101923449229004033011105314962152978259981523982092938598080741688253601763439063824247304632758236343167661229317668309904655044657168950 | PO_1999544769023921019234492 | {"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"} | MD_1137658820933284912488164 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 12997262195067132345621105986592240635916290617378462318888547114178673973551436145512054993884363733560578156995265875829669763228570479160870285713604361 | CO_1299726219506713234562110 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge95Te95 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 190 | [
[
17.556458,
0,
0
],
[
0,
17.556458,
0
],
[
0,
0,
17.556458
]
]
| [
[
3.44469995,
8.25543279,
2.69488119
],
[
2.92985682,
3.33370803,
3.36767977
],
[
6.37861232,
10.60309991,
7.26596838
],
[
5.0211821,
3.72521704,
13.43230556
],
[
6.64604985,
0.74618458,
1.08325102
],
[
3.94732379,
2.78317262,
10.84260511
],
[
4.88318834,
14.99809583,
9.00760412
],
[
4.21644674,
7.15378261,
16.41460353
],
[
3.33351491,
12.39280524,
0.97868475
],
[
0.32333729,
6.41943109,
0.17990103
],
[
14.81510487,
14.14019951,
8.09921543
],
[
6.06106866,
13.96790043,
12.75120278
],
[
7.27943418,
6.51362148,
11.24099626
],
[
0.63995045,
5.38177419,
11.30709632
],
[
16.62519324,
12.57130175,
16.8662083
],
[
11.5033073,
11.94669564,
11.42660313
],
[
9.57127176,
9.46236906,
13.9144059
],
[
12.47310848,
11.60629348,
6.556073
],
[
9.20005802,
11.33690719,
2.24868381
],
[
8.10718606,
12.94230482,
16.64080093
],
[
9.14756421,
6.0622625,
3.06221496
],
[
8.10834479,
1.33072685,
13.84200307
],
[
14.45379296,
11.28590568,
2.60850342
],
[
11.48720803,
16.71309843,
14.93099504
],
[
8.58976042,
14.15719416,
10.63659764
],
[
8.87022484,
16.59020322,
0.39277308
],
[
15.41909969,
13.25709211,
4.04943215
],
[
16.8093956,
9.02591551,
13.52540746
],
[
3.89295144,
17.17269138,
14.35340513
],
[
15.99900705,
6.83090179,
10.18799502
],
[
16.58809645,
9.58361395,
2.48578378
],
[
0.56793386,
1.8845102,
8.98790578
],
[
10.92949202,
3.5874164,
4.93338225
],
[
16.15269629,
1.42841098,
1.21638164
],
[
12.38999621,
7.19540897,
4.27022217
],
[
1.85996627,
10.17149195,
15.3088978
],
[
6.89593091,
10.540002,
3.38256765
],
[
5.96248915,
8.97364993,
16.85779875
],
[
6.78788847,
15.92730648,
15.99249361
],
[
17.20190533,
2.36313436,
14.17180113
],
[
7.50582471,
5.69798356,
5.54357451
],
[
12.45590315,
15.6540051,
1.60869825
],
[
13.77330465,
0.11924346,
4.73199212
],
[
12.27610747,
2.24952652,
0.73041888
],
[
7.45148747,
0.28130713,
11.40669411
],
[
2.16330675,
10.03249747,
0.99504737
],
[
10.80039939,
4.81350676,
12.21490565
],
[
11.54110635,
7.40369879,
16.85430502
],
[
11.57190038,
8.47785556,
10.08469282
],
[
14.82600743,
7.17051392,
5.35110306
],
[
11.35520102,
14.26070703,
3.56645399
],
[
8.79394203,
11.08409419,
8.5943251
],
[
1.83766957,
11.67599262,
4.90120127
],
[
14.97079554,
6.74886046,
0.50395813
],
[
16.89570315,
17.34079447,
15.14479759
],
[
5.85504363,
5.15048541,
1.36782364
],
[
1.7116142,
16.58549809,
11.03189884
],
[
4.27173202,
12.05549301,
6.01747598
],
[
14.58939904,
15.82140593,
11.47470783
],
[
7.61165504,
14.30589736,
5.39541556
],
[
13.89030088,
4.82546271,
7.98999671
],
[
0.16724282,
14.70420072,
0.52932721
],
[
1.75912198,
2.70341363,
-0.18511529
],
[
3.55769332,
7.36895456,
5.32903459
],
[
13.87969678,
5.85256817,
14.20299896
],
[
11.71349321,
0.85111953,
12.62679771
],
[
4.63892534,
8.71079464,
12.68199522
],
[
16.3992943,
16.06549336,
7.38601944
],
[
6.22114845,
1.20848123,
7.70563475
],
[
13.83150431,
1.06602813,
8.48895124
],
[
2.55599205,
6.26825243,
9.5600883
],
[
0.89989137,
11.3996013,
12.74349549
],
[
5.1047684,
3.3209796,
6.65228239
],
[
9.77413664,
13.2866923,
12.84839533
],
[
6.06173581,
14.9335934,
3.31471194
],
[
4.63290348,
7.19058095,
7.79480401
],
[
16.48089671,
14.28639213,
12.67690385
],
[
13.09090268,
8.62329326,
12.69210774
],
[
9.83579492,
0.505784,
4.74617774
],
[
14.55319763,
16.82549487,
0.60580314
],
[
4.21140803,
10.72269451,
10.65859588
],
[
2.59305373,
13.81270134,
9.95844433
],
[
17.19930697,
7.61086499,
4.10059167
],
[
1.12122563,
5.49374928,
15.4349005
],
[
9.71493626,
3.9819978,
17.16770535
],
[
8.25081545,
5.46720392,
15.35970619
],
[
11.06680108,
16.14040677,
11.49879529
],
[
14.09239327,
3.1241717,
11.98519696
],
[
12.31950703,
10.04060856,
16.84989835
],
[
9.39340729,
7.52338116,
6.55814466
],
[
0.07766977,
4.86203281,
7.1379818
],
[
0.78896967,
16.88299227,
4.06084385
],
[
15.92920258,
10.36489389,
7.1457242
],
[
2.77070753,
17.4173933,
1.97771744
],
[
1.97001015,
0.95510643,
6.92704096
],
[
0.26036227,
7.24691962,
8.25968146
],
[
3.02604866,
6.02660534,
1.1678907
],
[
10.13320132,
15.34109635,
5.64201357
],
[
1.52511195,
5.41739625,
4.80084855
],
[
15.40949631,
9.45559226,
11.39080551
],
[
6.15401255,
8.64281604,
5.50777689
],
[
9.90991828,
8.54576394,
4.12266014
],
[
15.85990724,
11.9830024,
14.22670018
],
[
6.92421437,
0.0693129,
3.90606611
],
[
6.82672335,
2.40458516,
10.09900134
],
[
15.58980113,
15.27399556,
16.22020087
],
[
14.55549752,
8.37748529,
14.98380487
],
[
2.91542542,
3.82971308,
8.44686841
],
[
1.40592116,
1.63110029,
11.63289151
],
[
13.47749589,
6.02107505,
11.42079195
],
[
4.43755277,
2.4827114,
1.18786995
],
[
16.53270582,
3.22710521,
16.90920406
],
[
4.3828644,
10.82899886,
14.69080514
],
[
5.82440761,
11.78129625,
17.59320367
],
[
15.92209221,
15.88599613,
3.10870446
],
[
12.0748929,
2.32519485,
10.38039624
],
[
13.41490711,
14.35830338,
5.57830118
],
[
10.76089736,
0.2570441,
2.15033253
],
[
11.98440692,
3.23862225,
14.11409305
],
[
7.09837443,
7.57919314,
13.92260477
],
[
0.23139412,
2.14703192,
3.34768297
],
[
4.52937304,
5.72946229,
11.67409652
],
[
2.76052479,
11.52070575,
8.62097581
],
[
2.34756178,
3.14655619,
14.86710709
],
[
14.05520869,
2.2507028,
2.97536316
],
[
2.63504878,
7.46674403,
14.38879895
],
[
8.40383753,
11.7322084,
5.8284456
],
[
4.69817839,
14.63299173,
15.23089446
],
[
16.82839169,
17.09949851,
9.81190058
],
[
4.9424765,
15.92969416,
0.93654925
],
[
16.22569604,
5.3589508,
2.37628415
],
[
2.10463307,
8.98207703,
11.18679947
],
[
2.21176258,
14.68269406,
2.74368814
],
[
15.79510635,
1.06620369,
6.36642814
],
[
3.87646593,
0.19185697,
8.8086719
],
[
10.84320203,
9.49706062,
7.57052025
],
[
9.10714924,
6.75505789,
0.2677711
],
[
3.89779702,
1.23880123,
4.97147977
],
[
15.2560002,
4.40215895,
5.79127857
],
[
1.56101491,
9.18146573,
5.67909281
],
[
8.13183533,
3.18762074,
1.77653799
],
[
10.84669577,
15.13580868,
16.92200272
],
[
17.36249425,
9.03409682,
17.47929737
],
[
14.53019867,
0.52860739,
12.88779202
],
[
9.50611975,
10.74839716,
17.28429779
],
[
11.78610672,
1.29127749,
6.52548965
],
[
6.06222739,
8.20715253,
1.87181688
],
[
10.93059808,
6.97695397,
14.20870481
],
[
4.69170005,
14.70769446,
6.40561415
],
[
7.70273794,
11.85719282,
13.96949807
],
[
16.18519329,
3.86623051,
9.90001644
],
[
1.01606245,
15.62210501,
13.65620307
],
[
9.02816274,
16.60500332,
9.58940759
],
[
5.19750161,
4.97244537,
4.24713542
],
[
13.26409714,
5.07211339,
16.95130445
],
[
1.07424455,
17.37360749,
17.43189493
],
[
11.65840105,
11.53480358,
3.33741244
],
[
12.86749675,
15.993705,
8.97106913
],
[
8.017297,
4.06888471,
12.88600126
],
[
8.36926887,
3.0553855,
5.9017087
],
[
16.60510865,
5.22062346,
13.59719582
],
[
0.63973977,
11.73540367,
2.55876597
],
[
6.44179801,
12.82330715,
9.89611891
],
[
1.82752194,
13.22629809,
16.17450141
],
[
14.40530202,
7.5550179,
8.01469864
],
[
14.10220733,
11.52460328,
8.7325471
],
[
3.59640531,
12.73039837,
12.33839778
],
[
11.61270159,
5.10968421,
2.61942353
],
[
14.23300294,
9.98423477,
5.13238471
],
[
13.58910229,
1.05187762,
16.29170832
],
[
8.55164535,
14.01849814,
2.15052565
],
[
17.15360751,
12.61080378,
6.35745679
],
[
5.06205354,
16.60419572,
11.96400631
],
[
14.05299658,
12.42890132,
0.15797301
],
[
9.828667,
1.12608877,
15.97750039
],
[
11.53209989,
5.63644817,
6.67859952
],
[
13.27370052,
8.60134769,
1.76542475
],
[
9.41324609,
9.80766947,
11.19670132
],
[
6.07393755,
1.06664261,
15.73799519
],
[
5.96675537,
8.66088163,
9.54074108
],
[
12.14980631,
10.98040575,
14.07190489
],
[
6.65200148,
5.3328619,
8.08436267
],
[
9.06174824,
15.88329244,
13.77030249
],
[
9.74516848,
6.43372204,
9.90372085
],
[
1.32891853,
15.80880039,
6.54648717
],
[
5.65000176,
4.89215969,
15.97179454
],
[
12.8157052,
14.37979249,
12.86029861
],
[
4.82634053,
12.17949428,
3.29701503
],
[
17.41219658,
12.75160657,
10.58619304
],
[
10.46180554,
13.12580492,
8.9005624
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3862259631819749302179610929359484530856417333287013156836658363756726997729965118483318586480834523607438130708683374798031941095858596259166526414850109 | 1 | CASTEP | PBEsol | null | [
[
-0.1783,
0.20804,
0.02869
],
[
-0.09516,
-0.4478,
0.24271
],
[
-0.6277,
0.47643,
0.25293
],
[
0.36015,
0.04677,
-0.21396
],
[
0.12473,
-0.01734,
0.72787
],
[
0.36322,
0.00759,
-0.21199
],
[
-0.30125,
0.12913,
0.37139
],
[
0.19412,
-0.1651,
0.6397
],
[
-0.6387,
0.44379,
-0.67656
],
[
-0.324,
-0.68141,
0.72414
],
[
-0.22218,
-0.02987,
-0.07578
],
[
0.0482,
0.15711,
-0.02199
],
[
-0.06157,
0.12372,
0.19748
],
[
-0.5587,
-0.04214,
-0.22488
],
[
-0.06607,
-0.38636,
-0.26817
],
[
-0.11863,
-0.16789,
-0.09233
],
[
-0.06173,
0.27191,
0.12897
],
[
-0.10757,
0.29059,
-0.25824
],
[
-0.32044,
0.21194,
0.43341
],
[
-0.08826,
0.44035,
-0.40065
],
[
-0.39067,
0.00149,
-0.19546
],
[
-0.10896,
0.08596,
-0.01506
],
[
0.22593,
-0.34014,
-0.53206
],
[
0.49432,
0.64759,
-0.39981
],
[
0.49087,
-0.20861,
0.04375
],
[
-0.41454,
0.48638,
0.03974
],
[
0.34931,
0.52018,
0.64145
],
[
0.40064,
0.14533,
0.39605
],
[
0.07983,
-0.07294,
0.16139
],
[
0.09205,
0.10925,
0.83515
],
[
-0.68784,
0.0021,
0.11503
],
[
-0.34093,
0.37077,
0.35022
],
[
-0.07954,
-0.10682,
0.516
],
[
0.00963,
-0.8206,
0.70888
],
[
-0.07583,
-0.21626,
-0.1051
],
[
0.01774,
0.38386,
-0.01014
],
[
0.3331,
-0.65826,
0.3035
],
[
0.56294,
0.34368,
-0.61175
],
[
0.83265,
0.46408,
0.56998
],
[
0.16495,
0.10739,
0.15303
],
[
0.45948,
-0.15281,
-0.13429
],
[
-0.29835,
0.00515,
-0.19351
],
[
0.02897,
-0.14972,
0.06554
],
[
-0.31216,
0.47327,
0.29144
],
[
0.05797,
-0.40588,
0.60402
],
[
0.57028,
-0.21235,
-0.04148
],
[
0.06083,
0.27863,
-0.50445
],
[
0.37422,
-0.2636,
0.09045
],
[
-0.01896,
-0.11265,
0.17263
],
[
0.58656,
-0.26355,
-0.27264
],
[
-0.1884,
-0.32572,
-0.51588
],
[
-0.16558,
-0.18826,
0.30892
],
[
0.30511,
0.22962,
0.76246
],
[
0.05503,
0.61794,
-0.06224
],
[
0.47977,
0.11777,
-0.2981
],
[
0.38256,
-0.77946,
0.24985
],
[
0.25075,
-0.31723,
-0.00184
],
[
0.06859,
-0.01239,
0.56536
],
[
0.11465,
-0.31906,
-0.55543
],
[
-0.11486,
0.04364,
-0.17216
],
[
-0.16013,
0.01741,
0.79433
],
[
0.56057,
0.12515,
0.59024
],
[
-0.27247,
-0.33668,
1.12613
],
[
0.13016,
-0.39655,
-0.58535
],
[
-0.28645,
-0.41589,
0.28177
],
[
0.37918,
0.30049,
0.06902
],
[
-0.27393,
-0.07714,
-0.01282
],
[
-0.23406,
0.60262,
-0.42704
],
[
0.3043,
-0.13873,
0.03005
],
[
-0.06036,
-0.15725,
-0.14399
],
[
0.26627,
0.77912,
-0.23901
],
[
0.27206,
-0.39517,
0.32052
],
[
0.15987,
0.10689,
0.18065
],
[
-0.47746,
0.1775,
0.16264
],
[
0.24791,
0.44897,
0.0232
],
[
-0.14259,
-0.4855,
0.54323
],
[
-0.48803,
-0.35245,
-0.20186
],
[
-0.35882,
0.35752,
-0.19034
],
[
-1.06511,
-0.433,
-0.04818
],
[
0.21997,
0.57136,
0.16282
],
[
0.45715,
-0.60156,
-0.05464
],
[
-0.06131,
0.26038,
0.19826
],
[
-0.10666,
-0.46701,
0.22973
],
[
-0.52346,
-0.14679,
-0.1771
],
[
-0.02787,
-0.14265,
0.49845
],
[
0.06004,
-0.08179,
-0.57929
],
[
0.26182,
-0.18111,
0.08347
],
[
0.03736,
0.70265,
-0.06923
],
[
0.1863,
0.39426,
-0.15013
],
[
-0.51888,
-0.68593,
0.02062
],
[
0.15948,
-0.6161,
-0.01067
],
[
-0.02441,
-0.15164,
-0.43824
],
[
0.59257,
-0.64185,
0.34693
],
[
0.50718,
-0.2,
0.43816
],
[
0.33219,
-0.34713,
-0.15693
],
[
0.84421,
0.46346,
-0.72404
],
[
-0.41479,
0.11666,
-0.37741
],
[
-0.36731,
0.48763,
0.61936
],
[
-0.44436,
0.4421,
0.11975
],
[
0.0686,
0.01957,
-0.786
],
[
0.39482,
-0.03989,
-0.32837
],
[
0.11501,
-0.16196,
-0.33373
],
[
0.3768,
-0.13255,
-0.07207
],
[
0.32467,
-0.2574,
-0.18277
],
[
-0.28752,
0.57019,
-0.838
],
[
-0.39803,
-0.33261,
-0.38795
],
[
-0.01859,
0.04632,
0.53902
],
[
-0.03156,
-0.45191,
-0.08983
],
[
-0.04663,
0.4527,
0.29374
],
[
-0.24236,
-0.3459,
-0.10799
],
[
-0.04174,
-0.21762,
-0.20798
],
[
0.02833,
0.63725,
-0.64469
],
[
0.01009,
-0.52243,
0.0508
],
[
0.27804,
-0.31552,
0.05819
],
[
0.13607,
-0.32301,
-0.12914
],
[
-0.46398,
0.32751,
0.0131
],
[
0.64061,
-0.25596,
0.17322
],
[
0.2431,
-0.26401,
-0.42186
],
[
0.2545,
-0.26987,
0.38527
],
[
0.22948,
0.56418,
-0.22191
],
[
0.15843,
-0.01882,
-0.28505
],
[
-0.22405,
-0.48369,
0.1641
],
[
-0.1767,
0.0586,
-0.81876
],
[
0.12483,
-0.32757,
-0.91446
],
[
-0.07425,
0.16796,
-0.60189
],
[
-0.18366,
0.40073,
-0.48404
],
[
0.02774,
0.42647,
-0.74933
],
[
-0.29509,
-0.22985,
-0.29487
],
[
-0.22548,
-0.07602,
-0.00481
],
[
0.28378,
-0.07035,
-0.40091
],
[
0.27918,
0.31913,
0.22244
],
[
-0.06188,
0.05094,
0.3688
],
[
-0.07097,
0.40036,
-0.09524
],
[
0.13282,
-0.52111,
-0.00217
],
[
-0.37935,
0.22566,
-0.00331
],
[
0.47625,
0.26205,
0.41123
],
[
-0.15008,
0.1719,
0.42842
],
[
-0.31264,
0.04599,
-0.22181
],
[
0.2116,
0.17643,
-0.60563
],
[
-0.56992,
0.27644,
0.23066
],
[
0.18766,
0.43647,
-0.55881
],
[
0.35297,
-1.16935,
0.6091
],
[
-0.17765,
0.66819,
0.01418
],
[
0.03502,
-0.39249,
0.28157
],
[
0.29921,
-0.6231,
-0.465
],
[
0.76743,
0.30618,
0.36872
],
[
-0.08574,
-0.06166,
0.23279
],
[
0.10891,
-0.46546,
-0.26107
],
[
0.17183,
-0.15036,
-0.3521
],
[
0.27918,
0.16101,
0.01273
],
[
0.29472,
-0.28191,
-0.19625
],
[
0.2657,
0.37402,
-0.03798
],
[
-0.60374,
0.10546,
-0.40071
],
[
-0.05771,
0.03999,
0.07004
],
[
-0.56448,
0.0789,
0.12938
],
[
-0.18042,
0.29864,
-0.44841
],
[
0.02646,
0.218,
0.14355
],
[
0.14301,
0.2253,
0.48599
],
[
-0.04443,
-0.14548,
0.19472
],
[
0.09623,
0.11507,
-0.206
],
[
0.32924,
-0.07237,
0.13366
],
[
-0.39673,
-0.01001,
-0.50487
],
[
0.01747,
-0.32465,
-0.3282
],
[
0.14788,
-0.09801,
0.20195
],
[
-0.63599,
-0.11654,
0.12562
],
[
-0.42649,
0.02348,
0.53342
],
[
-0.92179,
1.01825,
0.15357
],
[
0.23266,
0.08148,
0.05106
],
[
-0.24999,
0.08365,
0.29377
],
[
0.02231,
-0.41225,
0.04814
],
[
0.07353,
0.42795,
-0.10809
],
[
0.05967,
0.59064,
-0.61338
],
[
-0.25209,
0.00768,
-0.29962
],
[
-0.73437,
-0.13549,
-0.04241
],
[
-0.09631,
0.0224,
0.5235
],
[
-0.41361,
0.01153,
-0.40517
],
[
0.14287,
-0.31899,
-0.18912
],
[
0.0767,
0.47783,
0.23227
],
[
-0.21928,
-0.22978,
-0.62852
],
[
0.32229,
0.13655,
0.27028
],
[
-0.41607,
-0.05599,
0.09837
],
[
-0.61829,
0.18315,
-0.16401
],
[
-0.0168,
-0.52609,
-0.29291
],
[
0.2475,
-0.15442,
-0.07717
],
[
0.36442,
0.04489,
0.25813
],
[
-0.30393,
-0.22853,
0.20271
],
[
-0.38923,
-0.17107,
0.27343
],
[
0.03993,
-0.00423,
0.41018
],
[
0.25677,
0.51487,
0.11431
],
[
0.26093,
0.23484,
0.12896
]
]
| null | [
[
-0.06682130235420976,
0.05890667509468944,
-0.002791116154806332
],
[
0.05890667509468944,
-0.061600818935960214,
-0.005996472735911338
],
[
-0.002791116154806332,
-0.005996472735911338,
0.018078379764934035
]
]
| true | null | null | -295,074.819198 | null | 0.569012 | 1.382069 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:49:20 | 10044999052423360445547390111080937188369006631813457259800730324891378905436614390813201972415110753923739661524234587303381037661856653649001047054371090 | PO_1004499905242336044554739 | {"config-type": "iter_1", "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": "standard_iter", "hash": "8048381395044837430708127549566101411051645986781031232652445437138331946502300452758109582764716756131978722592205127851543767578689264522054908173202876", "id": "MD_8048381395044837430708127"} | MD_8048381395044837430708127 | null | [
"main_gst_gap_22_pbesol_iter_1_standard_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_1_standard_iter",
"refitted_gst_gap_22_pbe_iter_1_standard_iter"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 13063169962531259946464789209590968722062183868098733262998195833950832777807386841534333581510030921575714844413574979984882771772644839391217913164342443 | CO_1306316996253125994646478 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge6Sb4Te12 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 22 | [
[
13.501233,
0,
0
],
[
0.301913,
6.088669,
0
],
[
-2.646118,
-0.34992,
8.034942
]
]
| [
[
9.47057402,
3.01770531,
5.26655898
],
[
-1.13913142,
-0.24314494,
4.09949169
],
[
8.42509153,
-0.0427844,
2.83406064
],
[
2.6405319,
-0.0031662,
5.41062549
],
[
5.46503283,
2.96708522,
4.10108261
],
[
1.50199024,
3.19209761,
2.89985074
],
[
6.5939515,
-0.2524353,
6.74410446
],
[
10.71498433,
3.30148105,
1.63526336
],
[
0.30926161,
2.80337864,
6.8937874
],
[
4.06021419,
-0.09931044,
1.48347527
],
[
9.44841747,
-0.12133143,
5.11582347
],
[
-1.50526167,
3.03804678,
3.81731256
],
[
10.79946715,
-0.19170878,
1.50940403
],
[
0.17269532,
2.61167852,
0.02603321
],
[
8.393759,
3.12050108,
2.86573438
],
[
6.86049524,
2.8438677,
6.82753127
],
[
2.72953237,
3.07586276,
5.15362787
],
[
5.19335617,
-0.35683798,
4.19552531
],
[
4.72180413,
3.00088927,
1.4711336
],
[
6.85724537,
0.04621464,
0.06553299
],
[
1.29894433,
-0.08301984,
2.74000361
],
[
0.11384908,
-0.23239734,
6.61883168
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6533620339272260489930919750677349829454507556958070671682412592825364669734833922776711351943156899472292051474813434459215255648910067124663970733258513 | 1 | CASTEP | PBEsol | null | [
[
0.27331,
-0.16644,
1.57914
],
[
-0.65404,
0.13236,
0.14545
],
[
-1.15013,
0.26058,
-1.25686
],
[
0.06666,
-0.0337,
0.15721
],
[
-0.0513,
-0.03227,
0.84341
],
[
-0.54623,
-0.14733,
-1.52993
],
[
0.70657,
0.03568,
0.31529
],
[
0.49353,
-1.72852,
-3.79454
],
[
-1.1824,
-0.17444,
0.69682
],
[
-0.00492,
0.06702,
-0.10869
],
[
0.9356,
0.09014,
1.86882
],
[
2.89463,
-0.61437,
3.40812
],
[
0.55653,
2.24534,
-0.56222
],
[
0.43639,
0.39257,
-0.32033
],
[
-2.71576,
-0.36945,
-0.15719
],
[
-0.03242,
-0.09771,
-1.00366
],
[
1.26905,
-0.42519,
1.04171
],
[
0.45323,
0.29456,
-0.73042
],
[
-0.7916,
-0.14698,
-0.80537
],
[
-0.94972,
0.13629,
-0.01145
],
[
0.30206,
0.17409,
-0.15708
],
[
-0.30906,
0.10775,
0.38176
]
]
| null | [
[
0.03925670235387694,
-0.0180494930240192,
0.03367784721099822
],
[
-0.0180494930240192,
-0.007104449991095516,
0.0022661606321015748
],
[
0.03367784721099822,
0.0022661606321015748,
0.11811420859486074
]
]
| true | null | null | -31,578.599837 | null | 1.461376 | 4.513493 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:16:26 | 2993359517963645068057654081020814557134143567846601119850930824916852682032991838543472493335822910780939463255021934947461907249261248534939870634132185 | PO_2993359517963645068057654 | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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": "MP", "hash": "10014075579209856538689978958608376323101679273789286158725439115538571738281508328835992247434699966436990187742588570985191326212021985572304342714794962", "id": "MD_1001407557920985653868997"} | MD_1001407557920985653868997 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 13138395778800345723429560854762216160257895407260408629379212325833724150345985422888126989837654624680071177874920726458346866497037921885849749513742576 | CO_1313839577880034572342956 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te6 | Te | A | [
52,
52,
52,
52,
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 6 | [
[
7.6206,
0,
0
],
[
0,
4.312856,
0
],
[
0.20923,
-0.264715,
5.780353
]
]
| [
[
6.21731343,
2.0331908,
1.82808866
],
[
5.14419704,
-0.13979384,
3.74333926
],
[
0.26754861,
0.06577633,
-0.03524281
],
[
2.55509997,
-0.07133895,
1.73764348
],
[
1.548893,
2.21696068,
3.86702147
],
[
3.84899861,
2.24793682,
-0.03575726
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7710250293227065525477063564508271697230961341634198672652240546509541459477928034081935155396056603641760043938483929594631248499714671060484260566524096 | 1 | CASTEP | PBEsol | null | [
[
0.08469,
-0.13697,
-0.05642
],
[
0.11438,
0.40879,
0.21444
],
[
-0.48872,
0.23159,
0.21484
],
[
-0.31858,
0.4441,
0.88927
],
[
-0.02897,
-0.44598,
-0.6536
],
[
0.6372,
-0.50153,
-0.60854
]
]
| null | [
[
-0.0019705262065217648,
-0.007515565178067329,
-0.010141379253088768
],
[
-0.007515565178067329,
0.010364888064020316,
0.0152926874716026
],
[
-0.010141379253088768,
0.0152926874716026,
0.007239990655715138
]
]
| true | null | null | -3,412.656049 | null | 0.679596 | 1.0438 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:57:35 | 10596113301748494019089433562033322372471122704587108656463613236321913740571737468568215822569586322454871601661830969858366685342064960743458078093858284 | PO_1059611330174849401908943 | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "3287370592821208360005144568530798825038890902917059901490719146671833252202650248016836067700336370751418021358139775165371578278220119455447817558357159", "id": "MD_3287370592821208360005144"} | MD_3287370592821208360005144 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 13145973641617370641817620993521242687378192666733557986909995250464450696030091824256518560540228977330281083784280642459876861977574223542011173315955199 | CO_1314597364161737064181762 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te2 | Te | A | [
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
6.6,
10,
10
],
[
13.4,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11173305190871110783378486607584050408075663626215965201611123745691101588108567758768103317798041639590714672240521339390848843666493011780068409014878276 | 1 | CASTEP | PBEsol | null | [
[
0.0101,
0,
0
],
[
-0.0101,
0,
0
]
]
| null | []
| null | null | null | -1,130.795542 | null | 0.0101 | 0.0101 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:07:43 | 96571384881391911316307934378500863705619959695815478287457317550842228638410081558465070417592729250413147869956566613169798572471411755037331100543312 | PO_9657138488139191131630793 | {"config-type": "dimer", "masses": [127.6, 127.6], "sub-config": "dimer", "hash": "405617447644814159285141528763390849618817644019067391089766855036964144765167180061547482339191881933524083964528997204216176950094094780678194335226413", "id": "MD_4056174476448141592851415"} | MD_4056174476448141592851415 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 13166387583370439556316548049184670734545157029779439676040431505712545506891560505115834817651702648655954059203879653895971221782543262642028480007590105 | CO_1316638758337043955631654 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
18.3,
0,
0
],
[
-0.011437,
18.299996,
0
],
[
0.073027,
0.000046,
18.236757
]
]
| [
[
0.17921185,
3.01132686,
3.0200252
],
[
3.13218878,
0.03845634,
3.19063006
],
[
0.09923106,
-0.11873355,
5.99768641
],
[
3.16794975,
-0.04920423,
9.02265376
],
[
2.90372369,
3.03221182,
12.12408784
],
[
-0.09501023,
9.12303141,
3.01504656
],
[
-0.10015165,
9.16707665,
9.14135681
],
[
3.09714179,
9.27148879,
6.11170261
],
[
3.10645894,
6.15050219,
15.15821005
],
[
0.04271316,
12.1432364,
-0.17474461
],
[
-0.04109659,
12.19297306,
5.99442203
],
[
3.00536024,
12.30550754,
9.09239112
],
[
0.16705362,
15.2042975,
15.31340485
],
[
6.01424518,
-0.25371115,
-0.00176897
],
[
6.25281703,
3.14806169,
9.18796996
],
[
9.10040535,
3.01058441,
6.13167186
],
[
9.02169787,
-0.04194164,
15.28442665
],
[
6.1900389,
6.23493644,
-0.11687938
],
[
6.20299707,
9.06176337,
3.15357297
],
[
9.06647861,
6.12893266,
3.09069263
],
[
9.31257863,
9.18421891,
-0.03320913
],
[
6.0355094,
6.16089222,
6.17250396
],
[
9.33598916,
6.03825326,
9.18822528
],
[
9.13440858,
9.17835997,
6.05735707
],
[
5.91845673,
5.97357042,
12.21988553
],
[
6.12101017,
9.14019098,
15.21614823
],
[
9.18068703,
6.15546173,
15.25510194
],
[
6.15156731,
12.3098949,
-0.00173249
],
[
9.0492079,
12.2128943,
3.04052331
],
[
9.11750903,
15.12090256,
0.06370099
],
[
6.24995739,
12.25947231,
12.08947448
],
[
9.26709429,
12.24491358,
15.2855938
],
[
12.06061843,
3.15115728,
3.07927642
],
[
15.44732274,
3.10649744,
-0.03158606
],
[
15.1508873,
0.00833139,
9.19309449
],
[
12.28955697,
-0.09964933,
12.18855478
],
[
15.12917962,
6.11749522,
3.11695356
],
[
12.26451321,
6.22829099,
6.12691207
],
[
15.25379874,
9.14567629,
6.10209184
],
[
12.31479954,
6.01963146,
12.1993327
],
[
15.48217464,
6.10193391,
15.12146299
],
[
15.24839488,
9.24176657,
12.16641535
],
[
12.29266806,
15.16543371,
2.94498094
],
[
15.30655894,
12.13524775,
3.17350574
],
[
12.37343157,
15.33166835,
9.19665066
],
[
15.42345652,
12.1943718,
9.14586129
],
[
12.16333922,
12.3516132,
12.2483531
],
[
15.42986075,
12.24068615,
15.23555214
],
[
15.32540999,
15.42343187,
12.10969904
],
[
3.1984978,
2.94685562,
2.87881799
],
[
2.97007116,
6.34987901,
-0.00078418
],
[
3.26005856,
12.24002247,
6.04285885
],
[
9.27454476,
12.32129244,
5.92049021
],
[
9.21747066,
15.23290294,
9.06753442
],
[
0.13135987,
-0.04758002,
-0.01137974
],
[
3.03071772,
3.17034606,
-0.05821173
],
[
0.16923696,
3.09317986,
9.13338735
],
[
3.0253819,
3.13480505,
6.2401988
],
[
-0.07558329,
6.16647655,
0.03820601
],
[
2.91227741,
6.03316881,
3.10249181
],
[
3.06485693,
9.13217377,
-0.01189037
],
[
0.00340037,
6.16326812,
12.19865794
],
[
3.12702089,
9.19813952,
12.22283988
],
[
3.12816987,
12.122035,
3.11321502
],
[
3.03768007,
15.26131564,
6.2135549
],
[
3.15434655,
15.3449434,
12.19143619
],
[
9.17072399,
-0.05183624,
3.03304624
],
[
9.21948097,
3.1298848,
-0.0472332
],
[
6.24539797,
-0.14290765,
6.07212885
],
[
9.28634481,
2.91190783,
12.19721724
],
[
6.11716944,
9.16316063,
9.21076591
],
[
6.10939497,
15.37019261,
3.04194578
],
[
6.15975258,
15.47283439,
9.14876094
],
[
9.07114346,
15.38209496,
5.95570539
],
[
6.26737929,
15.19769035,
14.97478475
],
[
12.35454305,
-0.14949248,
0.07557312
],
[
12.11553908,
-0.04853431,
6.17706315
],
[
12.26319638,
3.05299325,
9.20525841
],
[
15.24324121,
2.94657139,
6.27747473
],
[
15.48719868,
0.05696921,
15.03505723
],
[
12.26478315,
6.16384124,
-0.00350146
],
[
12.13647217,
9.18955261,
3.2997041
],
[
15.26005947,
9.09257243,
-0.07057625
],
[
12.24772185,
9.03646629,
15.09022342
],
[
12.33781222,
12.14634772,
-0.04933043
],
[
12.42420108,
12.1508282,
6.00981385
],
[
12.37577684,
15.10075573,
15.15715232
],
[
0.0351703,
-0.01867972,
9.06793563
],
[
12.29080845,
2.93266263,
5.97312149
],
[
12.21846658,
9.18778448,
6.06229924
],
[
6.10238018,
3.13302171,
2.9722996
],
[
9.09311607,
9.40185479,
12.10898781
],
[
6.21837155,
12.18843456,
5.95459295
],
[
15.30065851,
5.97535611,
9.16568465
],
[
15.18103147,
15.29480701,
-0.09641773
],
[
6.15179465,
0.10706723,
12.11183274
],
[
9.23737066,
15.1393612,
12.17620849
],
[
15.12756926,
-0.0131133,
3.09242512
],
[
2.93798304,
0.06591684,
0.09949975
],
[
0.05424151,
-0.02367272,
2.96230586
],
[
0.17385638,
3.1067538,
0.0294706
],
[
3.04256902,
0.13450205,
6.0972591
],
[
2.94313594,
2.88415728,
9.1244331
],
[
-0.03225807,
2.97475269,
6.00430635
],
[
3.07828828,
0.03595368,
12.20507728
],
[
3.20065814,
3.06367749,
15.28652387
],
[
0.10307182,
0.07764838,
15.10377333
],
[
-0.05141571,
3.12684119,
12.16158261
],
[
3.06796831,
9.36581813,
3.28307218
],
[
-0.00967125,
6.00654161,
2.82264877
],
[
0.04142395,
9.13447951,
-0.03857074
],
[
2.98969369,
6.17904569,
6.12041978
],
[
3.175485,
9.23277348,
9.07637925
],
[
-0.02380484,
6.34633328,
9.02538928
],
[
0.12105893,
9.32245359,
5.83869836
],
[
3.07803253,
6.08170507,
12.21191606
],
[
3.03637439,
9.2051559,
15.18820952
],
[
0.04331958,
6.09951886,
15.33915515
],
[
0.10901818,
9.27871421,
12.14775915
],
[
3.08178806,
12.14653064,
-0.07978581
],
[
3.05610673,
15.4302535,
3.15939049
],
[
0.16040746,
12.23016933,
2.97558222
],
[
-0.00123556,
15.25602955,
-0.00685702
],
[
2.99943247,
15.16901782,
9.13293143
],
[
0.06585521,
12.2010516,
9.26487437
],
[
-0.00690781,
15.26815959,
6.11443812
],
[
3.23824019,
12.20779314,
12.09644092
],
[
3.1126822,
15.25217038,
15.34971424
],
[
0.04411498,
12.40295174,
15.04547042
],
[
-0.07362502,
15.45209002,
12.24979381
],
[
9.13677475,
0.10412752,
0.21417247
],
[
9.00197239,
3.11334917,
2.95397166
],
[
6.12101398,
0.02119936,
3.15951815
],
[
6.30665974,
2.96260461,
-0.01648603
],
[
9.24447537,
0.06589535,
6.0910586
],
[
9.32428068,
3.25599494,
9.13874896
],
[
6.10319673,
0.07335147,
9.27032716
],
[
6.01697163,
3.06535639,
6.16925782
],
[
9.13356537,
-0.07554813,
12.23090053
],
[
9.1513313,
3.06219479,
15.12815588
],
[
6.25025399,
0.10778908,
15.34426145
],
[
6.14479617,
3.07065963,
11.93260189
],
[
9.05340367,
6.36739174,
-0.14638645
],
[
9.33818759,
9.00087902,
3.04758094
],
[
6.19230542,
6.27509479,
3.11512988
],
[
6.0537383,
9.0183659,
-0.08974308
],
[
9.20463963,
6.24254698,
6.24244192
],
[
9.27962976,
9.07477163,
9.20172048
],
[
6.12530288,
6.20337419,
9.21702112
],
[
6.21204974,
9.03391817,
6.08170314
],
[
9.20062624,
5.8859685,
12.2863038
],
[
9.28403132,
9.09899721,
15.02548293
],
[
5.94658847,
6.08303001,
15.12179125
],
[
6.13485752,
9.04302885,
12.26104589
],
[
9.09343083,
12.31706832,
-0.07570078
],
[
9.14605982,
15.28842819,
3.02447496
],
[
6.19812128,
12.19031198,
2.99091933
],
[
6.0530641,
15.18795382,
0.09698307
],
[
6.16544373,
12.14238164,
9.19561117
],
[
6.14232409,
15.28969858,
6.07484612
],
[
9.32768762,
12.25976538,
12.19453643
],
[
9.25713685,
15.16072496,
15.21456163
],
[
6.16792188,
12.0279848,
15.03839456
],
[
6.13621672,
15.35101905,
12.21397682
],
[
15.25805308,
0.03789905,
-0.09740252
],
[
15.37243064,
3.03367126,
3.06251684
],
[
12.26706058,
0.03252627,
2.84385812
],
[
12.30551402,
3.11268285,
-0.02850405
],
[
15.51766301,
-0.00842156,
5.84245513
],
[
15.29345528,
3.17812832,
9.08274388
],
[
12.26375218,
0.15564583,
8.98326237
],
[
15.23181824,
0.00074467,
12.27873554
],
[
15.24326172,
3.05937669,
15.16597891
],
[
12.30044,
-0.01218645,
15.04337319
],
[
12.18412517,
3.08665435,
12.14064682
],
[
15.1966794,
6.01831973,
0.01907565
],
[
15.21546005,
9.06882717,
3.15154869
],
[
12.23400303,
6.18956085,
3.21333482
],
[
12.1772035,
9.07127162,
0.08113533
],
[
15.20595412,
6.0906386,
6.19900197
],
[
15.22064065,
9.15666409,
9.1934957
],
[
12.25446897,
5.95926992,
8.96920183
],
[
15.25131652,
6.14753049,
12.344552
],
[
15.29903048,
9.06422748,
15.12735346
],
[
12.31744502,
6.00613353,
15.16114617
],
[
12.14821562,
9.09232905,
12.26327077
],
[
15.18959157,
12.10681929,
-0.22487745
],
[
15.34552479,
15.2992067,
2.95110849
],
[
12.03197714,
12.05877222,
3.23516422
],
[
11.98012503,
15.3066658,
0.05660689
],
[
15.17336203,
12.39870229,
6.26500079
],
[
15.13667066,
15.29444574,
9.03396055
],
[
12.27058802,
12.10327389,
8.93560972
],
[
12.13557045,
15.36533262,
6.13601221
],
[
15.30519182,
12.19297055,
12.25528307
],
[
15.27501912,
15.24492308,
15.15013117
],
[
12.1689618,
12.08861292,
15.12864827
],
[
12.23284565,
15.31870094,
12.08610068
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4898997635903047104955550413797010451342327743448545936783665135868177796637485348134972235925523060306287677772815636916560644743693626774953391295616499 | 1 | CASTEP | PBEsol | null | [
[
-0.10861,
-0.5345,
-0.02984
],
[
-0.82933,
0.02839,
-0.64013
],
[
0.06633,
-0.16257,
0.69075
],
[
-0.72572,
-0.05244,
0.65327
],
[
-0.53171,
0.0956,
0.51668
],
[
0.06139,
0.41366,
0.04806
],
[
-0.08278,
0.77322,
0.49143
],
[
-0.35938,
0.04112,
0.54159
],
[
-0.17047,
-0.2628,
0.40078
],
[
0.48307,
0.11386,
-0.62023
],
[
0.11398,
-0.12445,
0.45049
],
[
0.12292,
-0.52553,
0.27138
],
[
0.2334,
0.12093,
-0.52155
],
[
0.05041,
0.51013,
-0.51593
],
[
0.05826,
0.32338,
0.1185
],
[
0.28239,
0.24569,
0.12588
],
[
0.14302,
0.48515,
-0.43492
],
[
-0.66472,
-0.54753,
-0.09376
],
[
-0.27083,
-0.03904,
0.17804
],
[
0.04439,
-0.08146,
0.29413
],
[
-0.26162,
0.16856,
-0.10161
],
[
-0.33991,
-0.10385,
0.0893
],
[
-0.51721,
0.81517,
0.17873
],
[
0.32591,
0.16607,
0.40689
],
[
0.54383,
-0.15343,
0.01302
],
[
-0.66239,
-0.38011,
-0.00587
],
[
0.07304,
-0.38733,
-0.68498
],
[
-0.27339,
-0.24628,
-0.27574
],
[
0.22271,
-0.03382,
0.99997
],
[
-0.59522,
0.2101,
-0.30767
],
[
-0.68683,
-0.03121,
0.35193
],
[
-0.60842,
-0.34196,
-0.43472
],
[
0.10875,
0.12999,
-0.11989
],
[
-0.36583,
-0.30783,
-0.91561
],
[
0.70003,
-0.54369,
0.07931
],
[
0.32211,
0.62026,
0.43003
],
[
0.1101,
-0.44749,
0.08147
],
[
0.15967,
-0.39624,
0.23224
],
[
-0.06734,
0.03865,
0.39778
],
[
-0.4544,
0.01234,
-0.10328
],
[
0.35671,
-0.31764,
0.24049
],
[
0.09591,
0.32323,
-0.159
],
[
0.56854,
0.03297,
0.53991
],
[
0.14663,
0.21031,
0.19445
],
[
-0.02179,
-0.68672,
-0.63519
],
[
-0.22695,
-0.07221,
0.5043
],
[
1.0004,
-0.53231,
-0.37266
],
[
0.77156,
-0.11514,
-1.13881
],
[
0.60397,
-0.01719,
-0.46332
],
[
-0.1825,
0.368,
0.41544
],
[
-0.12552,
-0.70647,
-0.12861
],
[
-0.37941,
0.01958,
0.16765
],
[
-0.09009,
0.01321,
-0.45891
],
[
-0.32901,
-0.20098,
-0.06984
],
[
-0.29867,
-0.01754,
-0.83705
],
[
0.60214,
0.19517,
-0.019
],
[
-0.91815,
-1.00966,
0.60262
],
[
-0.47997,
0.18618,
-1.23609
],
[
1.44085,
-0.18604,
-0.59102
],
[
0.16643,
-0.55843,
-0.16281
],
[
0.01919,
-0.12821,
0.08802
],
[
-0.1013,
-0.03683,
-0.08574
],
[
-0.79523,
0.15828,
-0.22077
],
[
-0.35875,
1.3019,
0.04383
],
[
-1.19987,
-0.60183,
-0.62912
],
[
-1.02751,
-0.17761,
0.86362
],
[
0.27955,
0.46829,
0.44092
],
[
0.25319,
-0.1524,
-0.24362
],
[
-0.53766,
0.62328,
0.72294
],
[
-0.11934,
0.21242,
0.05099
],
[
0.38434,
0.0897,
-0.17477
],
[
-1.05361,
-0.05764,
-0.17903
],
[
0.58066,
-0.78894,
-0.10483
],
[
1.01704,
-1.38197,
1.13963
],
[
-0.75288,
0.08205,
1.85918
],
[
-0.43109,
1.20881,
-1.38067
],
[
0.65588,
0.51333,
-0.33861
],
[
0.0494,
0.45724,
-0.33492
],
[
0.07295,
0.1579,
-1.15196
],
[
0.38812,
0.71655,
0.84767
],
[
-0.19817,
-0.919,
0.07425
],
[
0.7053,
-0.55028,
-0.27477
],
[
0.39174,
0.38282,
-0.14553
],
[
0.5086,
-0.50703,
0.34049
],
[
-0.70868,
-0.03409,
0.18005
],
[
-1.25234,
0.15781,
1.70906
],
[
-0.11147,
1.02083,
-0.04418
],
[
-0.17684,
0.33394,
-0.544
],
[
-0.57231,
0.7521,
0.1741
],
[
0.17479,
-0.24091,
0.9367
],
[
-1.66291,
-0.10154,
0.16901
],
[
0.2069,
-0.55662,
-0.48003
],
[
-0.21002,
-0.06793,
0.6053
],
[
0.68457,
1.25133,
0.23682
],
[
0.80545,
-0.42428,
0.72858
],
[
-0.43424,
0.46194,
1.07353
],
[
0.01115,
-0.00392,
-1.4023
],
[
1.43748,
0.0902,
-0.69104
],
[
0.96599,
0.05633,
0.17351
],
[
0.6004,
0.38662,
0.58908
],
[
-0.88665,
-0.1959,
0.03577
],
[
0.16329,
-0.36616,
-0.01143
],
[
1.34427,
0.08011,
0.75546
],
[
0.34558,
0.18516,
-0.16189
],
[
0.24503,
0.19783,
-0.50366
],
[
0.02624,
0.34767,
-0.56331
],
[
-0.18966,
-0.33562,
0.3666
],
[
0.72659,
0.01414,
-0.37933
],
[
0.21397,
-1.30364,
-0.76135
],
[
-0.02664,
0.30825,
1.34596
],
[
-0.41688,
0.62659,
-0.02768
],
[
0.47593,
0.35575,
-0.12955
],
[
-0.51015,
0.20164,
0.00174
],
[
-0.08416,
-0.39298,
0.31542
],
[
-0.03166,
0.04845,
0.62098
],
[
-0.02855,
-0.30353,
0.20684
],
[
0.63095,
-0.14797,
0.01893
],
[
-0.19006,
-0.13132,
-0.9827
],
[
-0.27231,
-0.22361,
-0.553
],
[
-0.17303,
0.34881,
-0.07483
],
[
0.39113,
0.17464,
-0.10161
],
[
-0.54496,
-0.34115,
0.20916
],
[
-0.43007,
-0.19827,
0.05456
],
[
-0.17932,
0.50706,
0.22737
],
[
0.00753,
-0.28605,
-0.61185
],
[
0.70206,
0.28922,
0.13299
],
[
0.37366,
0.23791,
-0.42287
],
[
-0.14673,
0.05649,
-0.61861
],
[
-0.59454,
-0.06124,
0.84707
],
[
-0.03847,
0.05437,
0.15608
],
[
-0.29868,
-0.4087,
-1.21792
],
[
1.67237,
0.05879,
0.5638
],
[
-0.07085,
-0.24926,
-0.58002
],
[
-0.70463,
0.04229,
-0.00499
],
[
-0.40579,
0.75806,
0.33425
],
[
-0.83019,
-0.86146,
-0.40697
],
[
0.17777,
0.49626,
-1.23335
],
[
0.59983,
0.18431,
-0.46089
],
[
0.18182,
0.32638,
0.46413
],
[
-0.01925,
-0.17366,
0.33017
],
[
0.06677,
-0.63027,
0.22658
],
[
-0.17887,
0.53343,
0.30991
],
[
0.15702,
-0.52655,
0.7084
],
[
-1.28381,
0.69059,
-0.21171
],
[
-0.13843,
0.16241,
-0.00602
],
[
0.22593,
0.84734,
0.26416
],
[
-0.14521,
-0.24423,
-0.4915
],
[
-0.129,
-0.07013,
-0.41391
],
[
0.28544,
-0.87266,
-0.35514
],
[
-0.21719,
-0.1113,
-0.42097
],
[
-0.03717,
0.22373,
-0.38884
],
[
-0.65029,
0.13499,
0.96851
],
[
0.52219,
0.27151,
0.33029
],
[
0.15123,
0.31988,
-0.03958
],
[
-0.02759,
-0.22873,
0.17305
],
[
0.41363,
-0.45525,
-0.57861
],
[
0.13015,
0.05342,
-0.63728
],
[
0.29105,
-0.01019,
-0.3573
],
[
-0.02635,
0.48857,
-0.30846
],
[
-0.39585,
-0.1502,
0.08241
],
[
-0.52076,
0.1758,
0.05019
],
[
-0.20884,
0.3096,
0.81239
],
[
0.43792,
0.40357,
0.16839
],
[
0.07107,
-0.74925,
-0.99717
],
[
0.21444,
0.57675,
0.09434
],
[
-0.08217,
0.48026,
-0.01766
],
[
-1.08429,
-0.10581,
1.26085
],
[
0.4218,
-0.10091,
0.157
],
[
-0.24492,
-0.28215,
1.42163
],
[
0.14877,
-1.30308,
1.02911
],
[
-0.17256,
-1.03339,
0.69181
],
[
-0.32698,
-0.33958,
-1.57213
],
[
0.1257,
0.05461,
0.73297
],
[
-0.32095,
-0.46378,
-0.09516
],
[
0.26228,
-0.35283,
0.20098
],
[
-0.24416,
-0.11278,
0.1843
],
[
0.6374,
0.36947,
-0.2638
],
[
-0.01694,
-0.6846,
-0.533
],
[
-0.09916,
0.65575,
-0.34444
],
[
-0.07324,
0.44913,
-0.62334
],
[
0.45927,
0.38107,
-0.1382
],
[
-0.2764,
0.75166,
0.51218
],
[
0.13428,
0.0704,
-0.46327
],
[
0.0301,
0.15787,
0.17438
],
[
-0.41189,
0.2734,
-0.04041
],
[
0.59633,
0.21609,
-0.5624
],
[
0.71491,
-0.14026,
1.12131
],
[
-0.74113,
-0.52323,
-0.16303
],
[
0.27659,
1.23299,
-1.88567
],
[
0.5782,
-0.80903,
-0.02598
],
[
1.70114,
-0.35377,
-0.84026
],
[
-0.10079,
0.49925,
0.56903
],
[
0.17485,
0.73885,
0.6614
],
[
0.02987,
-0.89786,
-0.17018
],
[
-0.53602,
-0.01329,
-0.25174
],
[
0.67102,
-0.39405,
-0.30059
],
[
0.2174,
0.12323,
0.00188
],
[
0.50023,
-0.2958,
0.16105
]
]
| null | [
[
-0.49053235367392495,
0.002575471927918115,
-0.024658389058040582
],
[
0.002575471927918115,
-0.260533074796003,
-0.010146764598785383
],
[
-0.024658389058040582,
-0.010146764598785383,
-0.3186825915101405
]
]
| true | null | null | -284,214.915334 | null | 0.812657 | 2.269916 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:17:02 | 8731678614249508186003427940251411559317888740698994042262972060164887520650375681272229486323516814239300113081172517762568828244092200598055867499310209 | PO_8731678614249508186003427 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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_anti", "hash": "8804654353663060851172953239404131895574694489256047627137896342048286944542261396392036587056199709607063989796164327553752142662171240098970838699048470", "id": "MD_8804654353663060851172953"} | MD_8804654353663060851172953 | null | [
"main_gst_gap_22_pbesol_cryst_spc_rs_anti",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs_anti",
"refitted_gst_gap_22_pbe_cryst_spc_rs_anti"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 13175737449944073703780511255944364949886231645175255225992679955441636171492737691159249028944259103456382250497701360391350957281043088046204470781696003 | CO_1317573744994407370378051 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb96Te144 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 240 | [
[
17.679144,
0,
0
],
[
0,
17.679144,
0
],
[
0,
0,
23.572192
]
]
| [
[
17.60229276,
4.27538275,
5.92355042
],
[
6.05413447,
17.6688017,
3.98245112
],
[
3.42648329,
2.91235611,
23.32970486
],
[
5.49070015,
16.13370395,
12.59919519
],
[
13.99380268,
8.37653754,
14.72090462
],
[
8.98372774,
17.43389891,
3.7937793
],
[
9.29099126,
13.36470802,
15.77491161
],
[
12.36470492,
3.29487975,
18.68720879
],
[
12.19760165,
3.16815564,
21.55950396
],
[
0.3519564,
8.89473093,
21.57378871
],
[
11.02360041,
9.8779742,
19.01790307
],
[
0.5477706,
5.76223412,
1.34045627
],
[
16.23120443,
9.63707819,
7.19303082
],
[
3.48263226,
6.09081869,
3.66389652
],
[
3.67712052,
13.67969733,
6.52772927
],
[
4.59502168,
2.80712984,
13.88159315
],
[
6.2166942,
8.66988758,
3.66877596
],
[
0.52874784,
2.72649527,
19.24058957
],
[
14.70740365,
3.36368697,
7.48233233
],
[
13.12160211,
13.26789703,
20.17829137
],
[
14.93069124,
5.86585158,
21.45038828
],
[
17.42030365,
13.41509358,
3.78267679
],
[
2.81285789,
12.07149631,
4.08753595
],
[
9.04424345,
9.43327301,
11.5429017
],
[
0.1235065,
3.30347181,
9.24367009
],
[
11.77149892,
2.90151879,
8.08248034
],
[
9.10154156,
16.72010348,
19.866997
],
[
8.48461015,
11.99289484,
18.39738869
],
[
0.22650519,
12.00309571,
22.10850031
],
[
2.97320772,
9.01201437,
17.59520342
],
[
6.33295225,
1.90285931,
20.44479857
],
[
5.87921702,
3.02649266,
3.63294623
],
[
9.01664631,
2.67593291,
21.79600376
],
[
7.08532358,
10.44849786,
15.28960732
],
[
8.51395753,
8.59338992,
7.3300324
],
[
6.14088603,
17.20049886,
6.85344982
],
[
17.43280281,
17.46160213,
23.04111051
],
[
17.83420777,
6.25562367,
16.07119049
],
[
11.3787037,
5.59781808,
6.80241602
],
[
4.68196771,
9.25158445,
12.23370835
],
[
7.09672663,
14.62680443,
18.40149025
],
[
6.01071449,
6.9514571,
22.02019888
],
[
9.03547459,
5.94811264,
3.49889118
],
[
8.72649619,
8.51142941,
0.42491233
],
[
8.03260747,
12.56350689,
8.77795429
],
[
5.86215664,
9.37745996,
6.55382369
],
[
4.7251225,
16.70769272,
15.998706
],
[
16.60960883,
17.13619981,
17.30090461
],
[
4.64501829,
12.5434941,
17.71759025
],
[
6.1244621,
13.85139717,
14.70548841
],
[
4.46638822,
15.90120553,
19.13871056
],
[
5.77160407,
11.97730184,
0.89289106
],
[
5.99406074,
14.71300794,
3.80309031
],
[
9.1601656,
14.67420222,
0.91731185
],
[
8.82268842,
0.49144484,
10.1544053
],
[
10.49140514,
1.79146302,
14.75711151
],
[
1.1727637,
8.44796128,
10.38079263
],
[
3.52649421,
1.08233487,
19.92679965
],
[
15.56150077,
12.66760169,
12.60570112
],
[
12.77530304,
13.79139416,
16.03198994
],
[
11.70269169,
16.77089566,
15.52879436
],
[
11.44480602,
13.20220133,
10.91979437
],
[
11.9552913,
17.13650035,
0.49206951
],
[
16.20549895,
0.80371157,
4.69220982
],
[
14.58409162,
2.84029592,
1.57177019
],
[
17.29799933,
-0.17350312,
12.62399314
],
[
6.46554583,
14.47159922,
6.89257966
],
[
17.01870422,
15.0243023,
8.09346498
],
[
12.97039239,
9.06648381,
7.94074075
],
[
3.29357149,
6.83818682,
13.41920103
],
[
11.91549555,
6.32006415,
0.48867511
],
[
14.63960413,
6.15108689,
3.95020436
],
[
14.71889509,
9.26530347,
1.04297521
],
[
7.35908512,
15.23899783,
10.2846888
],
[
1.0900253,
10.07610437,
5.95058772
],
[
12.25940794,
16.92320148,
6.67526762
],
[
1.3209326,
3.87169718,
11.83001099
],
[
14.09909966,
9.19633713,
10.80308845
],
[
8.76882007,
2.64142323,
7.44930769
],
[
16.92500475,
13.22120641,
18.12230121
],
[
3.91891817,
4.5151473,
18.02579666
],
[
8.93173338,
12.11030204,
21.37839881
],
[
14.7555086,
11.91270224,
3.75281083
],
[
13.75179288,
14.43809725,
2.20979871
],
[
15.22999914,
6.60103879,
10.02390964
],
[
3.16764295,
1.13694575,
11.87130947
],
[
4.58331808,
10.62739312,
21.362299
],
[
11.1962019,
11.73679476,
6.57503866
],
[
17.61339526,
0.07008013,
9.52505134
],
[
8.49908937,
5.92408668,
16.0805958
],
[
12.33420839,
4.68424832,
14.66690073
],
[
2.87141121,
14.65839706,
0.76696841
],
[
5.54218182,
3.81038591,
9.70832514
],
[
1.69007313,
12.13390369,
9.64258229
],
[
11.3130964,
4.3169641,
10.86340969
],
[
13.3943913,
7.88691365,
19.1207014
],
[
0.72107925,
17.17610164,
2.53721646
],
[
15.05640763,
0.53857744,
7.44716262
],
[
15.18300798,
1.64304661,
19.18330914
],
[
12.18600413,
13.97720196,
4.91345842
],
[
2.78135365,
1.46125197,
2.42432923
],
[
2.7117155,
3.75455517,
4.82258762
],
[
1.06157956,
1.31350736,
5.89557022
],
[
17.49430855,
3.20399127,
2.18853659
],
[
2.48874614,
16.31399586,
10.0348
],
[
11.50880452,
8.67117815,
12.68589371
],
[
10.41130094,
10.60209426,
9.37397716
],
[
14.57820446,
15.00959326,
17.9915934
],
[
2.22069496,
6.72686125,
6.86019147
],
[
11.76859954,
6.297647,
21.28250713
],
[
17.6543932,
15.17560042,
15.61231063
],
[
6.72930098,
0.93322897,
14.04589133
],
[
14.93610105,
16.78579917,
21.38268895
],
[
14.39950368,
0.31336283,
14.96600827
],
[
15.19810597,
2.86538262,
21.98849428
],
[
3.32822261,
5.64869866,
0.41786425
],
[
3.20369072,
9.30640748,
3.14653405
],
[
17.82890403,
6.70456785,
4.1440385
],
[
0.94148513,
8.93275877,
0.83914646
],
[
2.62690865,
16.26339815,
7.30106217
],
[
2.64372151,
14.77150822,
17.28548839
],
[
0.41452289,
9.85500899,
18.58820558
],
[
14.41640494,
2.95959478,
16.27120054
],
[
4.22734852,
13.75849327,
10.17420594
],
[
16.81279523,
10.56100793,
9.96561561
],
[
14.45139196,
12.04260859,
6.5466106
],
[
0.50208769,
2.62436285,
22.13699909
],
[
6.24872881,
3.68542972,
16.33840486
],
[
10.6218949,
14.61310309,
21.56468984
],
[
4.01631258,
10.98930287,
15.51710255
],
[
6.84179337,
0.73347233,
17.64949018
],
[
2.59538673,
12.01379159,
0.75784597
],
[
2.90448889,
15.28130402,
4.00390182
],
[
17.57559725,
10.23090295,
3.27860904
],
[
17.53829426,
14.62949166,
1.17193867
],
[
11.76890009,
0.35586349,
9.44738097
],
[
12.51280311,
11.52139207,
13.40409126
],
[
-0.06578409,
14.08750214,
10.89530286
],
[
17.37460307,
6.88747628,
8.21031233
],
[
6.06147131,
10.05119445,
18.795193
],
[
15.83409549,
8.54940421,
17.10909768
],
[
15.71619328,
11.45790626,
19.96140363
],
[
5.65552281,
4.89942118,
12.58861128
],
[
2.33302824,
4.33473164,
15.27289464
],
[
3.15823764,
14.38939121,
21.27260681
],
[
15.94110735,
11.60379456,
15.68130644
],
[
14.71240685,
5.87925237,
13.76300145
],
[
8.97237773,
17.56629802,
0.73825748
],
[
8.69262296,
3.00471196,
3.52163834
],
[
4.9422931,
-0.19919092,
0.95493307
],
[
6.33820295,
2.87365646,
0.48968872
],
[
3.00015074,
3.15588632,
8.5550085
],
[
5.67440413,
2.73508733,
6.66890313
],
[
14.20010061,
6.47228158,
7.10256074
],
[
8.33592855,
11.68709869,
5.90914781
],
[
8.46945912,
3.6899379,
13.74230507
],
[
11.85160312,
15.89489407,
12.53269804
],
[
0.28873578,
6.09766052,
21.75270164
],
[
11.73670636,
10.72880069,
21.52431068
],
[
2.9996734,
9.77248275,
8.42503143
],
[
3.13619175,
17.15329554,
22.24660978
],
[
14.67759661,
3.60935636,
10.39109368
],
[
3.1614906,
1.30141483,
16.40850856
],
[
9.03830326,
5.60154838,
0.50319558
],
[
8.76894382,
9.16421412,
3.44069143
],
[
5.95817207,
5.61231498,
2.35797351
],
[
5.641627,
8.85693292,
0.63611917
],
[
14.72789378,
5.26760703,
18.43300627
],
[
3.66447993,
13.45179548,
13.20540125
],
[
8.39273164,
5.49807235,
6.68658227
],
[
3.03114228,
6.10383054,
10.34369
],
[
5.76743179,
0.84699011,
10.43621085
],
[
5.09350282,
7.25115395,
15.90269647
],
[
11.90799959,
7.30185773,
16.64100109
],
[
10.02099848,
6.07888527,
13.20830063
],
[
8.16150611,
9.16021863,
21.31498961
],
[
8.32684147,
8.69812117,
17.32030452
],
[
14.36739835,
14.12300186,
22.70560751
],
[
8.67593384,
3.45291361,
10.28730532
],
[
8.66953399,
11.78840018,
0.87125179
],
[
9.00216709,
14.55939385,
3.69017951
],
[
5.74892173,
11.65340224,
3.71047517
],
[
6.41857234,
14.84259606,
0.88360362
],
[
17.65230706,
6.38482286,
12.42089513
],
[
9.03506797,
14.43590503,
12.48010848
],
[
2.26126859,
11.87569979,
19.89999807
],
[
9.04569314,
17.49110862,
6.60919477
],
[
13.26780863,
11.19839411,
17.45369956
],
[
1.59260801,
6.31750068,
18.7228028
],
[
12.48379163,
2.35415482,
12.79479724
],
[
8.56890431,
16.14150045,
16.19440234
],
[
2.15436281,
10.94050844,
12.09739037
],
[
14.83789341,
8.99624457,
21.86771037
],
[
11.94049386,
0.3039752,
21.24380159
],
[
6.35609425,
13.17810465,
21.16349113
],
[
15.22649867,
17.70200313,
1.22686188
],
[
14.03830108,
3.24882558,
4.65562578
],
[
12.22030167,
0.58194438,
4.04439884
],
[
11.81820722,
2.19585576,
1.26443595
],
[
10.88860247,
14.01800543,
18.36780559
],
[
9.39883404,
2.1103771,
19.07320343
],
[
10.17740586,
5.53475657,
18.47489406
],
[
0.39572996,
12.75249694,
6.83555852
],
[
10.63450013,
14.30849144,
8.3614808
],
[
2.53835382,
16.82799929,
13.7371899
],
[
6.2422936,
6.45264005,
18.57050287
],
[
6.93098465,
16.97130643,
21.85210558
],
[
5.89314818,
10.63170683,
9.90289001
],
[
8.58808618,
6.99250807,
9.95547957
],
[
3.32758616,
8.01208199,
20.90561135
],
[
7.12216691,
12.05500167,
12.29629252
],
[
14.89890414,
5.85957549,
1.1353782
],
[
14.13449331,
8.96081557,
4.32156068
],
[
11.63310658,
5.14164313,
4.01271782
],
[
11.76630125,
9.1799132,
1.15451882
],
[
11.75629486,
6.86447571,
9.71796616
],
[
5.07497508,
6.3162101,
6.36833411
],
[
0.95113795,
17.0549995,
19.31710491
],
[
10.07780157,
10.69110875,
14.84131138
],
[
13.9124963,
15.02539841,
8.21321171
],
[
4.56424229,
4.23740795,
21.01698996
],
[
5.49515529,
7.15130214,
9.66177006
],
[
10.83980803,
8.60159304,
5.74522678
],
[
7.83297458,
5.14127187,
20.69878894
],
[
1.44330764,
8.67480238,
15.09369884
],
[
18.18989447,
2.09607467,
16.18490275
],
[
15.8980056,
11.82959259,
0.72220482
],
[
15.91200748,
15.66810601,
5.16327651
],
[
11.54600144,
11.17610071,
3.52251051
],
[
11.78610189,
12.73239575,
1.02642753
],
[
0.91666362,
12.55090166,
15.03189255
],
[
16.60909613,
2.60385504,
12.96279625
],
[
9.30531137,
17.56430028,
13.03740224
],
[
16.32490389,
9.37795497,
13.01220357
],
[
15.1667962,
16.78500361,
10.66210317
],
[
12.19850329,
17.36450827,
18.11511169
],
[
7.40330066,
7.95732968,
13.36100129
],
[
14.56499814,
15.05129836,
13.81130088
],
[
17.60020662,
14.62669836,
20.83670983
],
[
14.05419464,
12.29830205,
10.00769197
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2782564667309261679263416925740832167257644907875363407755307881585317713043583096714547255315921208783388752591985445658943249710029141847952713685084071 | 1 | CASTEP | PBEsol | null | [
[
0.43772,
-0.11192,
-0.24392
],
[
-0.06731,
-0.24935,
-0.31476
],
[
0.11822,
-0.54877,
0.2461
],
[
0.50004,
-0.25352,
0.01398
],
[
0.30744,
0.47381,
0.0735
],
[
0.23775,
0.55047,
-0.78599
],
[
0.18391,
-0.39346,
-0.16389
],
[
0.0067,
-0.06476,
-0.48176
],
[
-0.18726,
0.03923,
0.69672
],
[
-0.01028,
0.13292,
0.24323
],
[
0.08561,
-0.06418,
-0.56577
],
[
-0.58655,
0.66111,
-0.34812
],
[
-0.8281,
-0.11218,
0.20743
],
[
-0.10031,
1.15504,
-0.0049
],
[
0.10285,
-0.09237,
0.79546
],
[
-0.75657,
-0.68482,
0.74562
],
[
-1.8867,
-0.68197,
0.40835
],
[
-0.03249,
-0.50853,
-0.14815
],
[
-0.06824,
0.20498,
0.39328
],
[
0.08073,
-0.86495,
0.02413
],
[
0.61669,
-0.1924,
0.25153
],
[
0.13189,
0.09591,
0.65742
],
[
-0.03683,
-0.25117,
-0.55802
],
[
-1.06014,
0.09788,
0.20946
],
[
0.17724,
-0.22397,
-0.04492
],
[
-0.06668,
0.29667,
0.27418
],
[
-0.15634,
-0.17127,
0.00569
],
[
0.4374,
-0.15292,
-0.33422
],
[
-0.20653,
-0.22294,
-0.22849
],
[
0.55653,
-0.84721,
-0.30111
],
[
-0.07224,
-0.51168,
0.13248
],
[
0.15971,
-0.39248,
0.02152
],
[
0.15889,
0.0626,
0.22527
],
[
0.2981,
-0.51151,
-0.54934
],
[
-0.0797,
-0.08028,
0.68246
],
[
-0.35043,
1.11446,
0.35242
],
[
0.20433,
-0.04964,
-0.19753
],
[
0.0477,
0.2121,
0.26993
],
[
-0.2481,
0.50164,
0.53477
],
[
0.26538,
-0.01438,
0.26171
],
[
0.08727,
0.22723,
0.48095
],
[
-0.49487,
0.09834,
-0.41923
],
[
-1.24753,
0.02441,
-0.01364
],
[
-0.179,
0.48136,
0.30514
],
[
0.23054,
0.17958,
-0.12503
],
[
-0.32525,
-0.61165,
-0.112
],
[
0.55726,
-0.73774,
0.02993
],
[
-0.44846,
1.26723,
0.04867
],
[
0.343,
0.53475,
0.37621
],
[
0.13487,
0.36504,
-0.27963
],
[
0.62513,
0.53997,
-0.00428
],
[
-0.07568,
-0.47387,
-0.79741
],
[
0.1124,
0.14144,
0.38865
],
[
1.32373,
-0.09243,
-0.71381
],
[
-0.01658,
-0.52343,
-0.29004
],
[
0.23,
0.4127,
0.34765
],
[
0.24741,
-0.22154,
0.0763
],
[
-0.18418,
0.06744,
-0.60033
],
[
-0.12523,
-0.43555,
-0.03586
],
[
-0.21971,
-0.11152,
-0.67093
],
[
0.13157,
-0.26674,
-0.34342
],
[
-0.05805,
-0.23706,
0.34393
],
[
0.09546,
0.25181,
0.05741
],
[
0.122,
0.02499,
0.0492
],
[
0.69275,
0.06378,
-0.2462
],
[
-0.23407,
0.28477,
-0.14186
],
[
0.06386,
-0.96648,
-0.31492
],
[
-0.66453,
0.68326,
0.01461
],
[
0.131,
-0.07646,
-0.07856
],
[
-0.02139,
-0.15828,
0.35022
],
[
0.12693,
-0.03351,
0.71125
],
[
0.53402,
0.4864,
0.69271
],
[
0.21176,
-0.62657,
0.88268
],
[
-0.07849,
0.18437,
0.2032
],
[
0.71322,
-0.65187,
-0.04708
],
[
-0.03855,
0.05907,
-0.29193
],
[
-0.40699,
-0.31607,
0.1877
],
[
0.19883,
0.43062,
0.26713
],
[
-0.26122,
0.05224,
-0.58771
],
[
0.03058,
0.17142,
-0.36502
],
[
0.05336,
0.04723,
-0.22123
],
[
0.53413,
-0.15969,
0.52243
],
[
0.09247,
0.24877,
-0.5801
],
[
-0.22658,
0.08774,
0.25732
],
[
-0.56618,
-0.57208,
0.66358
],
[
-0.33182,
0.65496,
-0.43892
],
[
-0.07173,
-0.05039,
-0.31151
],
[
-0.0331,
0.19545,
0.2328
],
[
-0.15563,
0.85293,
0.06176
],
[
-0.38857,
0.01432,
0.04981
],
[
-0.10796,
-0.10777,
0.46454
],
[
-0.22581,
1.12976,
0.44885
],
[
0.26093,
-0.01053,
0.14408
],
[
0.37636,
0.48419,
-0.52575
],
[
0.56514,
-0.69605,
-0.29275
],
[
-0.03449,
0.10922,
-0.5368
],
[
0.17182,
0.05752,
-0.30591
],
[
-0.04621,
-0.08442,
-0.33549
],
[
0.30053,
-0.08951,
-0.32084
],
[
0.06669,
0.82897,
-0.3321
],
[
0.5274,
0.41921,
0.10872
],
[
-0.23528,
-0.95784,
0.16824
],
[
-0.45526,
-0.12996,
0.50085
],
[
0.24282,
-0.78562,
0.30343
],
[
0.18968,
-0.32928,
0.65884
],
[
0.72274,
-0.27065,
0.03454
],
[
0.49163,
0.54941,
-0.68808
],
[
0.08528,
0.02106,
0.50669
],
[
0.71106,
0.0399,
-0.35332
],
[
0.01242,
0.13599,
-0.47786
],
[
-0.11448,
0.30512,
-0.85399
],
[
-0.22623,
-0.52544,
0.0572
],
[
0.20304,
0.07858,
-0.51333
],
[
0.12454,
-0.05017,
0.03953
],
[
-0.68373,
0.39036,
0.32812
],
[
-0.43282,
0.45329,
0.20588
],
[
-0.29701,
-0.2385,
0.32529
],
[
-0.54886,
-0.03825,
0.26134
],
[
0.19536,
-0.30608,
-0.34239
],
[
0.01951,
0.23909,
-0.79448
],
[
0.0305,
-0.17391,
-0.30236
],
[
-0.19033,
0.05375,
-0.23227
],
[
0.22543,
-0.23472,
-0.22088
],
[
0.20133,
-0.10993,
-0.34688
],
[
-0.34651,
-0.27946,
-0.66126
],
[
0.05553,
-0.03764,
0.49214
],
[
0.08441,
-0.07379,
0.41633
],
[
0.17577,
-0.012,
0.28888
],
[
-0.41686,
0.30039,
0.28059
],
[
-0.39657,
-0.28254,
-0.61364
],
[
-0.14995,
0.05756,
0.06235
],
[
-0.08233,
-1.34765,
0.06078
],
[
0.05462,
-0.16034,
-0.24312
],
[
-0.45545,
0.33695,
0.11747
],
[
-0.0626,
0.15571,
-0.39432
],
[
0.09091,
-0.25768,
0.40551
],
[
0.17427,
0.49254,
0.09666
],
[
-0.2052,
0.49523,
0.42133
],
[
0.08459,
-0.01085,
0.10228
],
[
-0.56023,
0.22251,
0.45714
],
[
-0.23167,
-0.37063,
0.00255
],
[
-0.3943,
0.18816,
0.48063
],
[
0.42268,
0.90765,
-0.85564
],
[
-0.04652,
0.83532,
-0.36373
],
[
0.03657,
-0.25849,
0.09886
],
[
0.07802,
0.16696,
0.0601
],
[
0.08093,
-0.276,
-0.36069
],
[
0.23241,
0.6404,
-0.20388
],
[
0.22644,
-0.2057,
0.22886
],
[
-0.23735,
0.60894,
0.73276
],
[
-0.29624,
-0.09017,
0.22144
],
[
-0.62321,
-0.3938,
-0.31446
],
[
0.41596,
0.04231,
0.23564
],
[
0.18136,
0.09074,
0.01805
],
[
-0.0169,
-0.14258,
0.39264
],
[
-0.11604,
-0.2596,
-0.03915
],
[
0.47496,
-0.29372,
-0.4798
],
[
-0.55205,
-0.93084,
0.10795
],
[
0.38997,
0.53981,
0.11214
],
[
0.16291,
-0.39021,
-0.333
],
[
-0.31326,
0.85743,
0.28858
],
[
0.41675,
0.01903,
0.29085
],
[
0.51342,
0.27461,
0.93346
],
[
-0.14423,
-0.03338,
0.1195
],
[
1.71621,
0.28529,
-0.16944
],
[
0.75782,
0.60569,
-0.1345
],
[
0.03584,
0.22294,
0.41296
],
[
0.0005,
-0.12895,
0.45255
],
[
-0.10234,
0.05326,
0.15013
],
[
-0.20605,
0.68988,
-0.284
],
[
-0.89326,
-0.01632,
-0.00152
],
[
-0.04385,
0.08384,
-0.2755
],
[
-0.19498,
0.00846,
-0.16604
],
[
-0.17312,
-0.14993,
-0.0871
],
[
0.53218,
0.088,
-0.0477
],
[
-0.15003,
-0.34051,
-0.8438
],
[
0.4967,
-0.20251,
-0.49572
],
[
0.34376,
0.32384,
0.44377
],
[
-0.51233,
0.17538,
0.28496
],
[
0.08099,
-0.89421,
-0.00872
],
[
0.14252,
-0.50121,
1.06481
],
[
0.05347,
0.3945,
0.31916
],
[
-1.59067,
-0.02838,
-0.26289
],
[
-0.15651,
0.34802,
-0.19295
],
[
0.00347,
-0.48851,
-0.01511
],
[
0.6217,
-0.15116,
-0.0798
],
[
0.13266,
-0.33767,
0.99916
],
[
-0.2749,
-0.24377,
0.35634
],
[
-0.33153,
0.00176,
-0.8891
],
[
0.14249,
-0.07347,
0.0682
],
[
-0.1842,
0.37195,
-0.04904
],
[
0.17351,
-0.86336,
0.90628
],
[
0.28995,
-0.27535,
-0.79703
],
[
-0.17258,
-0.39321,
0.35421
],
[
-0.63394,
0.57077,
0.1337
],
[
-0.60946,
-0.2837,
0.4786
],
[
0.29468,
-0.56304,
-0.6837
],
[
-0.1091,
-0.03697,
0.18157
],
[
-0.81485,
0.13351,
-0.00651
],
[
-0.63045,
-0.02838,
-0.26314
],
[
0.37669,
-0.05596,
-0.29291
],
[
0.10952,
-0.07739,
-0.01294
],
[
0.22967,
0.09358,
-0.45058
],
[
-0.20983,
0.11193,
-0.2769
],
[
-0.2084,
-0.21717,
-0.2703
],
[
-0.4047,
0.1136,
-0.0323
],
[
0.24255,
0.06144,
-0.84162
],
[
0.10599,
0.09624,
-0.42408
],
[
-0.02096,
0.2396,
0.06097
],
[
0.07239,
0.25967,
0.20456
],
[
-0.04651,
0.0311,
0.38818
],
[
0.01833,
0.52203,
-0.70513
],
[
0.0909,
-0.32388,
0.14912
],
[
0.77435,
-0.31839,
-0.81173
],
[
-0.15213,
-0.40369,
-0.19481
],
[
0.08675,
0.69579,
-0.53759
],
[
0.11974,
0.58152,
-0.03353
],
[
-0.2936,
0.57104,
0.14771
],
[
0.13282,
-0.25991,
0.24476
],
[
0.46037,
-0.5327,
0.42488
],
[
-0.21076,
0.35599,
-0.32874
],
[
0.57398,
0.15517,
0.01429
],
[
1.0661,
-0.24896,
-0.08671
],
[
1.13112,
-0.25032,
-0.27722
],
[
-0.16698,
-0.40809,
0.083
],
[
-1.3304,
-0.31658,
-0.07066
],
[
-0.26686,
0.01922,
0.0634
],
[
0.16841,
-0.49366,
-0.18464
],
[
0.08882,
0.44657,
-0.05276
],
[
0.49293,
0.26457,
0.10473
],
[
0.4231,
-0.68097,
-0.31237
],
[
0.22431,
-0.25362,
0.13858
],
[
-0.12803,
-0.29497,
-0.47906
],
[
-0.51639,
-0.00687,
0.18313
],
[
-0.169,
0.14407,
0.45327
],
[
0.16338,
0.29762,
0.89435
],
[
-0.89485,
0.40284,
0.77256
],
[
0.04982,
0.16396,
-0.06681
],
[
-0.2751,
0.50804,
0.17027
],
[
0.1432,
0.2122,
-0.07719
]
]
| null | [
[
0.2751981655241283,
-0.05987408105477368,
-0.04777734169675543
],
[
-0.05987408105477368,
0.42495210778846765,
0.014754767288703882
],
[
-0.04777734169675543,
0.014754767288703882,
0.2795007782774927
]
]
| true | null | null | -310,606.286232 | null | 0.639819 | 2.047308 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:49:08 | 9508784095399721374008967722172985248372157715259433940126751760090032997458331826551300173817423976162772411722272295790012010002814557675080452629146408 | PO_9508784095399721374008967 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "6830794917602741578894269978162162720964114931162186492929959783573146137971054869318665608003661694840744551948200358608086935010144292154996568265861043", "id": "MD_6830794917602741578894269"} | MD_6830794917602741578894269 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 13201908110129613869524008182905290827160738639774837806839602349403632661740965066130723996336014425810777491158822915024039226426350616724893779424659671 | CO_1320190811012961386952400 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb96Te144 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 240 | [
[
16.921773,
0,
0
],
[
0,
14.654694,
0
],
[
0,
0,
31.0873
]
]
| [
[
16.69359981,
14.31850066,
4.29614051
],
[
0.23262361,
2.38222309,
7.98082492
],
[
2.55275099,
0.96932008,
0.5835708
],
[
2.34464702,
3.30083793,
4.30235797
],
[
2.53029579,
6.07907482,
8.06280213
],
[
0.07785708,
-0.05669901,
9.78348418
],
[
4.58003016,
4.30340951,
22.31269196
],
[
0.81887844,
5.02254466,
21.17399525
],
[
13.98880669,
8.09230737,
18.31399474
],
[
14.18530232,
10.75289638,
15.65009292
],
[
1.7042256,
2.38843668,
15.13649963
],
[
14.74910196,
4.38639904,
23.99330249
],
[
16.6719061,
0.10047258,
24.93049132
],
[
0.05567263,
7.42201632,
4.0841873
],
[
2.21336791,
8.27392299,
0.56718779
],
[
2.38561464,
10.88660581,
4.44781545
],
[
2.06381328,
13.32620202,
8.20695394
],
[
4.51066781,
9.71157779,
8.14978439
],
[
6.38663249,
1.15883458,
11.34210814
],
[
15.11540758,
5.80441654,
27.16989607
],
[
13.57219264,
2.05063133,
22.3821099
],
[
4.51158159,
2.1151706,
8.32769701
],
[
6.6459925,
1.07448216,
1.1301477
],
[
6.84832614,
3.74880262,
4.20036054
],
[
5.023296,
6.79513248,
9.40664393
],
[
8.35986352,
11.74249855,
11.51560636
],
[
4.89042624,
6.81156039,
12.23160906
],
[
0.45272511,
9.42414062,
8.62768946
],
[
5.4917076,
3.73048425,
18.13828932
],
[
13.08729924,
1.37971013,
28.42429971
],
[
10.01450832,
-0.14332291,
20.0052993
],
[
4.05107246,
9.48582222,
28.27169215
],
[
4.38003172,
7.39965326,
4.52683936
],
[
4.39669967,
12.23089554,
0.93327183
],
[
6.82526177,
10.6301047,
4.21316851
],
[
9.49181168,
10.44209963,
15.18860195
],
[
3.69656131,
4.26451595,
12.34700512
],
[
6.19629638,
9.85859368,
21.01028953
],
[
7.93531315,
1.69333524,
22.90680135
],
[
7.25140277,
14.27260216,
14.31119399
],
[
10.42909176,
2.78930118,
25.05480943
],
[
8.50757367,
2.19005609,
8.02726934
],
[
8.79658063,
4.4944481,
0.76462323
],
[
11.12799483,
0.92604477,
0.47700353
],
[
6.89090132,
3.9423032,
24.55759916
],
[
7.66625696,
6.79904528,
23.72868739
],
[
10.35270688,
3.75782991,
9.99009038
],
[
5.90287284,
0.35070148,
21.01461067
],
[
8.46948276,
2.16007259,
27.97459083
],
[
16.08739422,
9.9239243,
28.14271094
],
[
8.60363858,
9.51756429,
8.17188746
],
[
8.86431849,
11.82649926,
0.64282319
],
[
10.62440287,
11.10119449,
4.75657451
],
[
10.97339751,
13.47040421,
8.29754233
],
[
0.98538869,
14.24119715,
18.90981393
],
[
1.95581852,
0.40382475,
12.12668942
],
[
3.29196172,
9.03347578,
24.43209973
],
[
16.14860027,
1.89086586,
19.56401507
],
[
10.03789421,
3.12084898,
18.65859746
],
[
10.74129847,
1.59229112,
11.87618796
],
[
5.08940937,
9.91620128,
14.45090032
],
[
13.14080588,
12.42089365,
23.01399036
],
[
13.06369336,
4.5510885,
0.92105452
],
[
14.91479996,
0.96471851,
0.76173211
],
[
15.3342061,
3.53312949,
4.42788849
],
[
14.72569914,
9.37594133,
20.82420095
],
[
16.38599582,
14.26399986,
16.17630764
],
[
11.54310284,
6.65589823,
21.82079762
],
[
0.57874156,
8.83398144,
16.29139283
],
[
15.6415055,
14.28070621,
28.33109998
],
[
12.22149672,
5.84509798,
15.06698843
],
[
8.67511615,
9.94973122,
28.32171162
],
[
4.50376373,
13.60129994,
17.01140578
],
[
13.2490037,
9.70083589,
8.04340365
],
[
14.83469228,
8.53266627,
0.62211905
],
[
14.81000342,
10.81249702,
4.54141931
],
[
14.87579527,
13.10189728,
8.50766139
],
[
15.00419768,
7.99029605,
12.02789398
],
[
6.41631328,
5.85623554,
28.45119022
],
[
9.09575758,
0.89922668,
16.39708965
],
[
11.03110076,
6.10340161,
8.06056384
],
[
1.77221729,
9.70867616,
20.00281231
],
[
5.62427277,
3.40432938,
14.80998972
],
[
1.55389257,
2.48221207,
25.13181268
],
[
6.31134752,
10.67729281,
24.84229665
],
[
5.36208682,
13.63569451,
23.75790945
],
[
14.16750062,
4.39144026,
19.57110298
],
[
12.92659316,
8.76555867,
24.22969032
],
[
0.15552802,
5.22684574,
0.32032354
],
[
12.79050826,
11.61630698,
11.73259572
],
[
1.09038829,
2.22056716,
28.78000059
],
[
13.45079584,
12.49050344,
19.09590251
],
[
2.37292331,
0.58291976,
21.56311499
],
[
12.48080597,
2.69019149,
8.61040492
],
[
13.11379873,
12.36180592,
6.34855514
],
[
14.9627055,
2.08572932,
13.28478461
],
[
7.97223646,
4.19704574,
16.62390259
],
[
4.40722501,
11.88259743,
6.26219462
],
[
1.06390571,
10.91550486,
25.49388646
],
[
6.61128595,
8.11165157,
0.50436036
],
[
1.63137737,
13.89789629,
27.06789863
],
[
10.92280141,
3.45487342,
4.70341523
],
[
3.19525379,
9.5122886,
16.93399841
],
[
4.20502675,
12.20649548,
26.68599115
],
[
17.24250829,
13.85239347,
30.80229163
],
[
0.23920618,
2.25371608,
2.57113732
],
[
0.19766323,
4.94015597,
6.21634086
],
[
2.18250259,
1.16306979,
6.18102568
],
[
2.34821752,
6.09947415,
2.61829676
],
[
2.13490165,
7.09684332,
19.44591442
],
[
8.41722833,
11.89020321,
26.36858982
],
[
8.51419008,
6.8465558,
9.57355165
],
[
4.58050397,
14.16660476,
9.67275122
],
[
6.41795469,
3.57577465,
10.02649361
],
[
5.42469738,
12.05080401,
12.57310305
],
[
15.48670512,
2.84391923,
26.38640284
],
[
10.93699878,
0.4942149,
26.8555102
],
[
7.08172816,
0.61329894,
26.13189112
],
[
3.91153552,
1.51771338,
27.48670674
],
[
7.65916674,
3.74821643,
20.51509993
],
[
0.30261207,
2.30025939,
22.28549058
],
[
0.08711329,
7.48752281,
29.7880063
],
[
0.11308821,
9.8611729,
2.36925639
],
[
0.24428272,
11.97240139,
6.23782218
],
[
2.17304332,
8.44242267,
6.14356549
],
[
1.93556316,
10.91140155,
30.13239141
],
[
2.48580845,
13.53809425,
2.76981626
],
[
2.22333483,
3.73772367,
9.98200768
],
[
13.11170043,
7.34389215,
9.84450855
],
[
10.93600039,
6.63532304,
24.5738889
],
[
15.30279929,
6.31101466,
15.15819857
],
[
15.13960571,
10.54529798,
10.101414
],
[
6.90486179,
11.65520054,
16.25959052
],
[
12.6466055,
8.98105594,
13.53329648
],
[
14.80330239,
12.20000345,
26.50369523
],
[
6.6288169,
13.18529714,
28.08090939
],
[
4.92423594,
7.35835633,
22.31458829
],
[
2.40031966,
10.93399909,
9.96618425
],
[
3.97536444,
11.16400451,
22.42270992
],
[
4.67768571,
14.82679873,
30.18828637
],
[
4.40355299,
2.71422519,
2.34410677
],
[
4.38678351,
4.56915773,
6.25003949
],
[
6.59468569,
1.47968445,
6.14832184
],
[
6.61424726,
3.12562641,
29.99790775
],
[
6.64660169,
6.10033878,
2.5601635
],
[
16.03899795,
11.18079879,
18.25701172
],
[
1.19843381,
6.67402609,
14.55948826
],
[
11.95340507,
9.56645235,
21.43410269
],
[
8.56820438,
-0.11295838,
9.91638239
],
[
6.09809934,
7.32979433,
15.37649359
],
[
15.82470061,
13.91139327,
13.16410371
],
[
11.27709257,
11.31320395,
25.03410529
],
[
13.56109196,
13.63249978,
16.18538513
],
[
13.81569696,
0.07725955,
24.56328813
],
[
16.59699341,
10.15489693,
13.92468559
],
[
7.35244268,
8.94575279,
18.36758924
],
[
3.97893494,
6.88159517,
29.84060601
],
[
4.40411141,
9.47553463,
2.31429405
],
[
4.92938016,
-0.03073089,
4.11884964
],
[
6.75205818,
8.17284957,
6.09883086
],
[
6.62783544,
10.73670294,
30.09950104
],
[
6.95955296,
12.98559763,
2.42005304
],
[
6.57524257,
11.26639685,
9.20973697
],
[
15.66059326,
2.34215716,
16.17220412
],
[
2.5131202,
8.33986912,
12.51748787
],
[
10.26799648,
7.78772421,
11.57569812
],
[
9.5598372,
5.50559268,
13.62139789
],
[
15.25000336,
5.6789284,
8.42117652
],
[
7.95108424,
9.13611726,
12.87580009
],
[
2.79869204,
3.38990916,
20.00169317
],
[
15.59669664,
10.53690084,
23.31059429
],
[
2.73621685,
3.92086338,
30.71580676
],
[
3.97844421,
12.49460676,
19.69259215
],
[
8.700025,
14.46459331,
30.06278694
],
[
8.98847354,
2.21543802,
2.58223549
],
[
8.70068495,
4.92321514,
6.11972153
],
[
10.82609348,
0.93640564,
6.56386578
],
[
10.67259607,
3.52127384,
29.97608446
],
[
10.96659496,
5.9777083,
2.45642518
],
[
10.17700811,
13.02000685,
13.49418866
],
[
15.01869964,
3.35680421,
10.12438751
],
[
15.38400688,
13.56659763,
20.8874947
],
[
2.54095651,
12.34659435,
12.88120928
],
[
10.6723084,
10.67299899,
10.05288672
],
[
8.51642376,
2.71353641,
13.29308492
],
[
10.29860797,
12.96190099,
17.4248047
],
[
4.5534799,
4.31063428,
26.42799765
],
[
1.71459865,
4.90760789,
27.53420813
],
[
3.42219168,
4.97244026,
16.23991226
],
[
14.54419621,
6.59738204,
21.47718969
],
[
11.98479496,
10.28979339,
17.38230836
],
[
8.87355778,
6.9096296,
29.74199709
],
[
9.04587219,
9.5680204,
2.54648509
],
[
8.8873321,
12.3708039,
6.79039894
],
[
10.8523053,
8.31681728,
6.07893499
],
[
11.05340365,
8.28479678,
0.51660875
],
[
10.71210841,
13.29960376,
2.65743567
],
[
0.88011834,
12.8742073,
22.72379042
],
[
16.07490595,
6.02665498,
18.05298577
],
[
11.05140689,
3.77266046,
21.75790801
],
[
4.04663895,
1.6774642,
23.84790719
],
[
8.666063,
6.86072689,
20.7384
],
[
6.43651787,
8.43247213,
26.8112108
],
[
13.47790452,
8.60637938,
27.13768962
],
[
7.69113197,
12.631804,
20.78978731
],
[
9.20739052,
7.56103075,
16.33059391
],
[
2.77105878,
1.42994642,
17.54918498
],
[
12.95060516,
13.70599307,
30.33588887
],
[
12.9441072,
2.17982711,
2.87877724
],
[
13.30850065,
4.48969998,
6.46699776
],
[
14.99849505,
1.17095401,
6.29937504
],
[
15.40720663,
3.39556587,
29.79049328
],
[
14.65719981,
5.91670081,
2.94085858
],
[
6.9429527,
0.76320181,
18.25101187
],
[
2.39047118,
12.20290508,
15.74369678
],
[
8.41315018,
9.65008669,
22.83200531
],
[
12.62430261,
3.51359478,
16.89899411
],
[
10.94589963,
10.92699414,
29.98929656
],
[
0.54459342,
3.65060151,
12.7922996
],
[
13.34060126,
4.77032272,
12.72098533
],
[
9.46145402,
10.74130451,
19.44439114
],
[
10.83819255,
14.89639387,
22.78139519
],
[
1.85692768,
8.27210581,
26.80048568
],
[
12.56629477,
4.27492079,
26.38009212
],
[
12.98069207,
7.01392706,
29.86171428
],
[
12.75959218,
9.99762276,
2.64857579
],
[
15.22370692,
8.46380387,
6.15373103
],
[
14.37059574,
10.76819588,
30.32808596
],
[
14.53030343,
13.34890215,
2.74432467
],
[
13.0065993,
0.08515843,
10.65551404
],
[
0.28345662,
7.04498036,
10.29720182
],
[
4.31630433,
0.72608147,
14.28371282
],
[
5.41371515,
6.95501519,
18.58759407
],
[
12.02269973,
1.76583201,
14.14198582
],
[
2.1449701,
5.22778365,
23.63570528
],
[
12.97979521,
0.86317613,
19.38579158
],
[
1.13411415,
8.63628961,
22.63211397
],
[
8.98510611,
5.03683298,
26.73740955
],
[
16.20390062,
7.12747163,
24.79709572
],
[
11.61889546,
6.13719534,
18.74200469
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10997967192442354521444931436037357864419845371009817860259642166902282622604760419190546120400914086025617379318405709640637920394881079504032380089089702 | 1 | CASTEP | PBEsol | null | [
[
-0.08265,
0.49363,
0.26406
],
[
-0.29862,
-0.58733,
0.31342
],
[
-0.99564,
0.80239,
0.69652
],
[
0.07855,
1.04499,
0.58434
],
[
0.3611,
-0.53198,
0.52321
],
[
0.25072,
0.38091,
0.34869
],
[
0.14185,
-0.10981,
0.27265
],
[
-0.58604,
0.50224,
-0.09896
],
[
-0.84317,
-0.02102,
-0.75324
],
[
0.38631,
0.12906,
0.01497
],
[
-0.24196,
0.23856,
-0.38907
],
[
-0.41702,
-0.06961,
0.10017
],
[
0.42958,
-0.31093,
-0.16158
],
[
0.6518,
-0.17367,
-0.45232
],
[
-0.23783,
1.07609,
0.33128
],
[
0.17892,
0.20949,
-0.17794
],
[
0.25277,
-0.13197,
-0.3206
],
[
-0.06435,
-1.08779,
0.00091
],
[
0.32988,
-0.64419,
1.09709
],
[
0.23792,
0.63692,
0.31069
],
[
-0.49026,
0.18013,
-0.38534
],
[
-0.65027,
0.41901,
-0.43023
],
[
0.62751,
-0.07987,
-0.37862
],
[
-0.16935,
-0.28543,
0.21631
],
[
0.11625,
0.2791,
-0.51645
],
[
-0.10878,
0.20213,
0.89992
],
[
0.03371,
0.33651,
0.16674
],
[
-0.31995,
-0.29609,
-0.81896
],
[
0.54801,
-0.07188,
0.16773
],
[
0.05654,
0.27316,
-0.08616
],
[
0.23676,
0.70078,
-0.03534
],
[
-0.12205,
0.40687,
0.40927
],
[
0.22488,
-0.74586,
-0.21984
],
[
0.12397,
-0.1322,
-0.58375
],
[
-0.12743,
-0.32922,
0.65074
],
[
0.02908,
-0.26988,
-0.11347
],
[
0.22194,
-0.46694,
0.66395
],
[
-0.09787,
0.09471,
0.22331
],
[
0.083,
-0.05082,
-0.28457
],
[
0.40007,
-0.28855,
0.09821
],
[
-0.08337,
-0.30743,
-0.46539
],
[
1.27601,
0.82384,
0.59944
],
[
-0.33836,
0.6957,
0.03498
],
[
-0.68698,
0.04485,
0.41739
],
[
-0.25922,
0.23626,
0.06845
],
[
-0.05434,
0.24872,
-0.66206
],
[
-0.40664,
0.68113,
0.29731
],
[
-0.32794,
-0.35655,
0.61201
],
[
0.87857,
0.35981,
0.81246
],
[
-0.74411,
0.59344,
-0.3256
],
[
0.08921,
-0.08912,
-0.98246
],
[
0.82841,
0.43193,
0.52245
],
[
0.31636,
0.16657,
-0.01375
],
[
0.75153,
-0.67257,
0.94005
],
[
-0.06621,
0.08128,
0.25718
],
[
-0.31868,
0.04129,
0.07929
],
[
0.60915,
0.3081,
-0.28102
],
[
-0.25621,
-0.25819,
-0.40242
],
[
-0.0104,
-0.17029,
0.34584
],
[
-0.90371,
-0.83844,
-1.57448
],
[
0.26998,
-0.15743,
0.42451
],
[
-0.28735,
-0.24908,
-0.23783
],
[
-0.66116,
0.12768,
-0.31342
],
[
0.48999,
-0.49887,
0.03507
],
[
-0.44532,
-0.39612,
-0.15001
],
[
-0.0439,
0.33108,
-0.41424
],
[
0.20646,
-0.55033,
-0.26167
],
[
-0.54246,
-0.51014,
-0.98768
],
[
-0.63305,
-0.17448,
0.12398
],
[
0.33161,
-0.11153,
-0.47753
],
[
-0.14696,
0.12028,
0.14022
],
[
0.82048,
-1.36077,
0.1512
],
[
0.46512,
0.51166,
0.39699
],
[
-0.8747,
0.10706,
-0.69149
],
[
-0.02159,
-0.88155,
0.77037
],
[
0.00712,
-0.1478,
-0.5944
],
[
-0.04291,
0.32764,
0.05324
],
[
0.05074,
-0.04132,
1.06121
],
[
0.21581,
-0.30638,
-0.46712
],
[
0.07608,
-0.07932,
-0.15155
],
[
-0.12897,
0.02958,
-0.33687
],
[
0.1175,
0.65656,
0.07739
],
[
-0.18163,
-0.07988,
-0.26504
],
[
-0.00937,
0.61094,
0.52633
],
[
-0.21547,
0.38273,
-0.44201
],
[
0.11046,
-0.49894,
-0.28569
],
[
-0.5288,
-0.06402,
-0.49381
],
[
0.17773,
0.81919,
0.46164
],
[
0.09435,
-1.09223,
0.91438
],
[
-0.32366,
0.38307,
0.86692
],
[
0.58578,
0.22901,
-0.4381
],
[
-0.05006,
0.00131,
-0.66299
],
[
0.59565,
-0.68121,
-0.48116
],
[
0.87165,
-1.15198,
-0.32749
],
[
-0.7026,
-0.13915,
-0.17347
],
[
-0.39417,
0.0139,
-0.29707
],
[
0.10903,
0.27847,
0.10448
],
[
0.39423,
0.52545,
-0.69746
],
[
0.60095,
0.17627,
0.29931
],
[
0.44069,
0.1446,
-0.04718
],
[
-0.07446,
0.06876,
0.28915
],
[
-0.00467,
0.64428,
-0.14951
],
[
0.39196,
0.0797,
0.55103
],
[
-0.11894,
-0.4339,
-0.30534
],
[
-0.46777,
0.01774,
0.0786
],
[
-0.2692,
-0.31041,
-0.73651
],
[
0.6304,
-0.02854,
-0.41354
],
[
0.49377,
-0.6246,
0.141
],
[
-0.2126,
-0.31074,
0.12835
],
[
0.31604,
-0.44358,
-0.46722
],
[
1.11441,
0.51013,
-0.80898
],
[
-0.31101,
-0.01635,
-0.226
],
[
-0.21995,
0.36232,
0.29253
],
[
-0.17201,
0.64328,
-0.3473
],
[
0.33728,
0.87029,
-0.53222
],
[
0.35956,
-0.21449,
-0.44788
],
[
-0.25131,
0.06994,
-0.23896
],
[
-0.35093,
0.24604,
-1.19621
],
[
-0.80354,
0.32654,
-0.21311
],
[
0.03176,
-0.05546,
0.36453
],
[
-1.27897,
-0.205,
0.86155
],
[
-0.40648,
-0.08787,
-0.5794
],
[
0.03982,
-0.26971,
0.27442
],
[
-0.30619,
0.16913,
0.42634
],
[
0.24095,
0.03112,
0.06443
],
[
0.36371,
-0.10021,
-0.03563
],
[
0.13379,
-0.39746,
-0.02013
],
[
0.12971,
-0.28602,
-0.97656
],
[
-0.49351,
-0.53575,
0.12328
],
[
-0.41695,
0.22297,
0.44396
],
[
-0.43987,
-0.04212,
0.07147
],
[
-0.04985,
0.47642,
0.55526
],
[
0.034,
0.06597,
-0.47501
],
[
-0.46557,
0.47067,
-0.10043
],
[
0.09815,
-0.14696,
0.3025
],
[
-0.96141,
0.12741,
0.74166
],
[
0.57273,
-0.07063,
-0.00608
],
[
0.39614,
0.05635,
0.30281
],
[
0.08191,
0.52071,
0.28272
],
[
0.27934,
-1.10819,
-0.63725
],
[
0.25694,
0.0582,
0.11015
],
[
0.06525,
0.57877,
-0.14279
],
[
-0.81622,
-0.86767,
-0.79299
],
[
-0.35432,
0.60536,
0.27858
],
[
-0.08606,
-0.05204,
0.16939
],
[
-0.26537,
-0.16295,
-0.61327
],
[
0.49449,
-0.45824,
-0.39573
],
[
-0.06069,
0.8581,
-0.21368
],
[
0.01035,
-0.0607,
0.0168
],
[
0.15568,
-0.51171,
0.45406
],
[
0.41172,
0.25266,
0.1172
],
[
0.64403,
-0.59553,
-0.25862
],
[
-0.19756,
-0.12797,
0.25964
],
[
-0.30646,
0.109,
0.16714
],
[
0.23511,
0.0641,
-0.31842
],
[
0.75943,
0.36848,
-0.33453
],
[
0.21974,
-0.0828,
-0.28768
],
[
0.31942,
0.39467,
0.46645
],
[
-0.41009,
0.27098,
0.65807
],
[
0.02648,
0.40693,
0.16712
],
[
-0.87975,
0.2169,
-0.10649
],
[
-0.60615,
0.29961,
0.27848
],
[
-0.19009,
0.06478,
-0.10069
],
[
0.28947,
0.33507,
0.18994
],
[
0.35279,
0.39797,
0.09001
],
[
0.80641,
0.04312,
0.52867
],
[
-0.01568,
0.43788,
0.05772
],
[
-0.25588,
0.56718,
-0.12401
],
[
-0.3613,
0.3664,
0.40268
],
[
0.55062,
-0.03873,
-0.32387
],
[
-0.55054,
0.3316,
0.7723
],
[
-0.23774,
-0.13967,
-0.11205
],
[
-0.05769,
0.39029,
-0.57642
],
[
0.2527,
0.2135,
0.27903
],
[
-0.2331,
-0.2529,
0.23212
],
[
0.43379,
-0.19276,
0.23373
],
[
-0.17006,
0.66389,
-0.39421
],
[
0.80207,
-0.32589,
-0.11883
],
[
0.00794,
-0.32739,
-0.26382
],
[
-0.11949,
-0.18693,
-0.08484
],
[
-0.0724,
-0.13258,
0.24752
],
[
0.33663,
0.56728,
0.42205
],
[
-0.50781,
0.14111,
-0.2788
],
[
0.70466,
-0.1594,
-0.33166
],
[
-0.85065,
-0.38961,
0.27679
],
[
-0.2953,
0.45353,
-0.37565
],
[
0.14682,
0.12257,
0.02701
],
[
-0.29517,
0.01922,
-0.19313
],
[
0.00759,
-0.35749,
-0.66275
],
[
0.48916,
-0.67391,
0.8819
],
[
-0.2762,
-0.92569,
0.39306
],
[
-0.23168,
-0.03385,
0.27523
],
[
-0.50861,
-0.36041,
0.15299
],
[
-0.59801,
-0.65605,
-0.79506
],
[
0.12812,
0.29438,
0.50553
],
[
-0.11517,
-0.18536,
0.28158
],
[
-0.18563,
0.02404,
-0.34506
],
[
0.1386,
0.18126,
0.25321
],
[
-0.17994,
-0.26945,
0.02286
],
[
0.38879,
-0.50038,
0.14204
],
[
0.14911,
-0.02619,
-0.33041
],
[
-0.14498,
-0.3667,
0.88209
],
[
-0.04363,
-0.68627,
-0.43192
],
[
0.51115,
-0.21908,
0.25253
],
[
-0.01933,
0.09514,
0.3576
],
[
-0.15489,
0.15712,
-0.15603
],
[
0.59949,
-0.79018,
1.01158
],
[
0.15764,
0.56514,
-0.19745
],
[
0.06132,
0.02256,
-0.36996
],
[
-0.957,
0.61763,
0.17906
],
[
0.05238,
-0.52925,
0.04307
],
[
-0.15214,
0.17807,
0.50723
],
[
0.20246,
0.69021,
-0.27454
],
[
-0.43998,
0.14379,
-0.24328
],
[
-0.59642,
-0.12003,
0.1931
],
[
-0.07673,
0.09568,
0.18511
],
[
-0.06581,
-0.17601,
-0.19769
],
[
0.28049,
-0.09237,
-0.53697
],
[
0.07913,
0.29985,
-0.36135
],
[
0.17733,
0.22969,
-0.16065
],
[
0.23972,
-0.08862,
-0.11874
],
[
-0.05469,
0.07055,
0.06265
],
[
-0.59108,
-0.62487,
0.42469
],
[
0.44077,
0.12365,
-0.13245
],
[
0.17808,
-0.43578,
0.19892
],
[
0.33476,
-0.29385,
-0.17651
],
[
-0.59753,
-0.17582,
0.88747
],
[
0.34232,
0.8062,
-0.6352
],
[
0.07793,
0.16489,
0.12507
],
[
0.29712,
-0.58282,
-0.65356
],
[
0.7758,
-0.02814,
-0.01306
],
[
0.38724,
0.45623,
-0.27256
],
[
-0.68204,
-0.75375,
-0.34787
],
[
1.06245,
0.03819,
1.8595
],
[
0.49105,
0.30718,
0.59904
],
[
-0.08273,
0.12959,
-0.04294
],
[
-0.45406,
-0.27157,
-0.19711
],
[
-0.4561,
-0.47595,
0.09597
],
[
-0.26701,
-0.52757,
0.32578
],
[
0.58588,
0.36501,
-0.12791
]
]
| null | [
[
0.043551564405794975,
-0.002113054380928949,
0.027678729955078973
],
[
-0.002113054380928949,
0.05685305553509061,
0.015510648040340738
],
[
0.027678729955078973,
0.015510648040340738,
0.13941053467218645
]
]
| true | null | null | -310,609.926914 | null | 0.683569 | 2.141961 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:26:54 | 909070170914427867675156100001385348703293443218069901175112852125241009313076880442888318438465304042854497456978745854404587734878836925627119374983134 | PO_9090701709144278676751561 | {"config-type": "iter_4", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "5954239610862091555295430080115201475688165940077765239296964689702804334855777200589262988210634575458034564511937961381190945390618786672042931517012031", "id": "MD_5954239610862091555295430"} | MD_5954239610862091555295430 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 13236083229406946436330745803736280175093673205723770861744590413959992704089183489297119625079685586504993068266026194820240876157548545021538499631667151 | CO_1323608322940694643633074 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
GeTe | GeTe | AB | [
32,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
4.23,
0,
0
],
[
2.365386,
3.506829,
0
],
[
2.365386,
1.257698,
3.273537
]
]
| [
[
0,
0,
0
],
[
4.83881874,
2.57284107,
1.76770998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2957305359125089343940626992385644185682039030095497762962744796175774295184658203838616072577887489414097867905819652389878987986233549048377061955381408 | 1 | CASTEP | PBEsol | null | [
[
0.90603,
0.48171,
0.33098
],
[
-0.90603,
-0.48171,
-0.33098
]
]
| null | [
[
0.012809122559568412,
-0.0022937158987934806,
-0.0015757944261366528
],
[
-0.0022937158987934806,
0.015903012780869558,
-0.0008380687841854568
],
[
-0.0015757944261366528,
-0.0008380687841854568,
0.01654699540922037
]
]
| true | null | null | -3,106.289822 | null | 1.078185 | 1.078185 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:15:02 | 9986452254917245300912451380065892148994486939343273792241147831561409520130519886663247113039190319457398012039975481062994834592373759062222107621668142 | PO_9986452254917245300912451 | {"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"} | MD_6240288368831179278655173 | null | [
"main_gst_gap_22_pbesol_cryst_rhom_GeTe",
"extended_gst_gap_22_for_efield_pbesol_cryst_rhom_GeTe",
"refitted_gst_gap_22_pbe_cryst_rhom_GeTe"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 13258754700698913253927250648482621406885953862535367239467086525981175595687771404938802823322625483653620434728148534579777724705798042066838333589726297 | CO_1325875470069891325392725 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge20Sb82Te144 | Ge10Sb41Te72 | A72B41C10 | [
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,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.08130081300813008,
0.3333333333333333,
0.5853658536585366
]
| 3 | 246 | [
[
18.084762,
0,
0
],
[
0,
18.084762,
0
],
[
0,
0,
24.113016
]
]
| [
[
2.93103355,
1.48407174,
3.62322178
],
[
2.36955594,
3.79848724,
6.55801696
],
[
5.46883203,
13.31369434,
16.96179473
],
[
0.23141261,
10.36179098,
3.41281161
],
[
2.90520851,
7.16509228,
3.57993892
],
[
3.11352688,
16.77920495,
0.34932526
],
[
5.36278298,
14.50050685,
8.36191169
],
[
8.15176073,
5.31471369,
17.35129228
],
[
6.05801549,
1.56069688,
0.14163986
],
[
8.7900624,
1.07479549,
3.80942249
],
[
9.10370643,
7.17010176,
3.55529542
],
[
14.92880827,
4.62277261,
15.16580907
],
[
4.12875116,
10.91409961,
16.89939025
],
[
12.24320303,
6.57916408,
6.60916067
],
[
8.31598845,
16.16569748,
6.64277421
],
[
4.2786015,
16.91189285,
18.48920962
],
[
13.13230418,
12.75910703,
12.67409057
],
[
6.35160352,
10.46449434,
3.68263626
],
[
0.18627305,
9.61637326,
9.68675313
],
[
15.89480583,
6.4979635,
18.58380498
],
[
17.72069766,
4.13157239,
3.69626011
],
[
3.14101572,
4.30227446,
0.26895658
],
[
16.70540103,
1.6190564,
12.2664118
],
[
11.5816986,
5.05913983,
19.26709551
],
[
4.89279619,
2.41440615,
15.52330865
],
[
6.46316841,
0.55160333,
18.51570982
],
[
3.08166153,
13.98100398,
21.74960285
],
[
14.95680348,
7.6695848,
21.02339115
],
[
3.08289129,
10.44680745,
0.6811927
],
[
8.9566954,
9.78036588,
15.74010878
],
[
9.49985314,
11.53979621,
11.57350018
],
[
4.38251654,
13.21140693,
12.67129346
],
[
10.12529655,
13.15219742,
8.03882139
],
[
16.92520323,
11.05219486,
20.74640493
],
[
0.12894435,
7.44726882,
0.50299751
],
[
-0.20685351,
13.64809968,
0.01490184
],
[
0.22215322,
4.51006837,
21.37090793
],
[
18.06499536,
16.1411022,
3.41867107
],
[
7.72922835,
9.44355528,
12.77020505
],
[
2.1947848,
15.02579685,
15.56760426
],
[
6.08836172,
10.56430415,
21.55180378
],
[
12.35129565,
1.01014247,
18.56610603
],
[
9.14886408,
12.52530723,
17.04990369
],
[
5.89353458,
4.07438837,
2.86966592
],
[
9.2018886,
4.10885793,
23.48569178
],
[
11.65940882,
3.87654107,
9.77565782
],
[
8.36360563,
6.98909138,
9.35958773
],
[
6.09751261,
7.0328565,
6.13131303
],
[
10.73900295,
0.15066415,
14.32889451
],
[
12.46040102,
10.03360681,
9.04103067
],
[
1.21135353,
3.24995832,
15.30260221
],
[
5.65722099,
4.23009817,
9.44967395
],
[
8.66862322,
7.96015267,
20.49360407
],
[
9.20013438,
10.2546026,
0.72052103
],
[
16.72730168,
12.45929785,
14.14920432
],
[
6.18667049,
9.37915544,
16.07619599
],
[
10.65259395,
5.21801446,
14.30950765
],
[
8.85077295,
4.26219862,
5.92818498
],
[
15.01060565,
15.88259862,
6.32935323
],
[
6.18111846,
13.44770243,
0.29557735
],
[
5.78269307,
16.32929224,
3.54929128
],
[
9.24001128,
13.28960544,
3.64205405
],
[
12.13160196,
16.46789385,
2.06998186
],
[
15.01140138,
9.99870321,
6.24006273
],
[
11.72180125,
4.46661069,
3.43526082
],
[
5.99455606,
0.9776984,
8.88554994
],
[
15.37929969,
9.6999972,
9.46221272
],
[
11.95350322,
15.88209224,
9.0014371
],
[
15.35210021,
16.34829932,
21.09430753
],
[
9.03643111,
15.85190877,
12.67609195
],
[
3.2503381,
5.70008188,
17.84761049
],
[
18.00969215,
13.27589719,
6.83075929
],
[
3.06440867,
1.63954644,
21.55530017
],
[
8.99563189,
16.34059521,
-0.38043105
],
[
1.66490127,
17.58419387,
17.47180913
],
[
11.623601,
7.02025142,
0.70658371
],
[
2.5871518,
12.5918049,
9.93075274
],
[
18.11060512,
16.0871011,
9.74083862
],
[
5.89474626,
17.30389815,
11.49679667
],
[
0.98138769,
8.19626733,
19.23630319
],
[
9.47703017,
0.63000077,
18.71020541
],
[
15.54529972,
16.34640042,
13.99459166
],
[
11.78739468,
13.73629906,
23.29939461
],
[
14.69779352,
16.4903913,
24.13151068
],
[
15.82499865,
16.3754988,
18.10451056
],
[
6.5982435,
10.84950084,
10.45899658
],
[
3.26444422,
1.23998171,
9.38876447
],
[
15.37709335,
6.90342386,
8.97298374
],
[
17.84770694,
1.20388452,
6.16116494
],
[
17.98609154,
6.08009698,
12.52070767
],
[
11.66190452,
0.94917873,
6.17871922
],
[
9.32595007,
1.98378988,
21.33290582
],
[
17.91899707,
1.31848766,
3.21170905
],
[
12.14979523,
10.42610039,
15.65250619
],
[
15.03590623,
0.7053238,
9.28109986
],
[
12.65329309,
10.67330101,
22.16369567
],
[
12.93349839,
7.74031431,
16.8628108
],
[
3.48073797,
9.90267313,
6.61870942
],
[
2.36266565,
7.68653022,
13.37081205
],
[
11.78410326,
14.93819426,
18.02609503
],
[
11.90020743,
16.74339712,
23.03410321
],
[
2.95640647,
10.756509,
21.64070847
],
[
0.3963999,
16.78200808,
20.04510197
],
[
4.75070421,
9.85275919,
13.11810764
],
[
17.76809782,
12.7119058,
9.89682572
],
[
8.91356324,
2.04182388,
16.05929277
],
[
14.67269187,
1.02081248,
6.27550887
],
[
14.90790228,
1.32736728,
3.17365871
],
[
15.13419691,
4.39094404,
0.317906
],
[
9.25887369,
7.19654168,
6.53448266
],
[
6.02106832,
4.11341529,
6.08651105
],
[
14.9587928,
15.98210098,
9.19887447
],
[
3.08054027,
1.2238501,
0.46352451
],
[
2.90998288,
4.22995349,
3.5574897
],
[
18.22499124,
4.18548306,
0.4433178
],
[
3.21986528,
13.20719318,
7.11710135
],
[
7.16048067,
15.15839432,
18.56830031
],
[
6.3353634,
10.09480564,
6.38695923
],
[
12.93429412,
13.08040091,
9.50183041
],
[
14.17850766,
13.45039706,
18.53239603
],
[
15.18069283,
7.3985123,
3.16370004
],
[
7.61377523,
13.48170178,
6.52028009
],
[
0.11567014,
6.78212936,
9.54974297
],
[
8.49345422,
4.48744433,
19.97799545
],
[
6.35802361,
7.74921201,
22.37680651
],
[
2.44155138,
12.27700345,
14.697896
],
[
4.29576394,
1.35619439,
12.3079103
],
[
3.2861821,
7.22661664,
24.93729534
],
[
3.02411582,
10.35810169,
3.72534041
],
[
0.05973397,
7.26296701,
3.49002148
],
[
0.11568822,
10.39479567,
0.24730309
],
[
5.64032983,
7.27940606,
9.38056605
],
[
1.63350613,
3.70175185,
12.69789011
],
[
8.63046438,
1.01808168,
6.42648046
],
[
11.71420565,
12.91100095,
5.70513959
],
[
3.18908502,
4.50666844,
21.56349859
],
[
14.31739863,
13.47189984,
21.29500016
],
[
2.55266416,
0.57401035,
14.7895978
],
[
12.4989939,
16.61159537,
20.36189878
],
[
5.12594494,
5.38153688,
12.10410709
],
[
11.68939336,
0.90904865,
9.16728642
],
[
3.16244616,
13.43140806,
0.40543625
],
[
2.84865746,
16.39130489,
3.18436489
],
[
0.04957033,
13.15729732,
3.63450668
],
[
-0.47763665,
16.61219217,
0.48469573
],
[
2.83500346,
13.31919211,
3.62647704
],
[
7.12387711,
13.5274924,
11.09690642
],
[
12.11630225,
2.78941178,
20.75829265
],
[
15.0597962,
10.64830787,
23.73480334
],
[
11.39289369,
15.81709561,
5.84497097
],
[
0.00300207,
1.62444566,
21.64541051
],
[
11.13350395,
2.78235872,
12.58279869
],
[
6.23123134,
13.52890301,
21.44900999
],
[
14.30499249,
4.50994178,
18.04519254
],
[
15.25590736,
4.62557575,
21.61919966
],
[
15.6931969,
1.6217872,
18.38660873
],
[
11.26139938,
3.62420439,
16.53099159
],
[
8.74801533,
1.19158688,
0.61555707
],
[
8.92676512,
4.08145951,
2.95357922
],
[
5.982168,
1.12595728,
3.54736224
],
[
6.27606347,
4.33209623,
24.19919592
],
[
8.80749611,
3.97944337,
8.98803026
],
[
1.24453907,
11.0525023,
19.22730904
],
[
11.44400122,
11.49100352,
18.29939196
],
[
9.19248452,
10.34719658,
8.48515331
],
[
0.28725836,
5.4467867,
18.53020174
],
[
11.63899113,
7.25240551,
21.23278858
],
[
11.85899226,
15.99859428,
12.09070026
],
[
3.30334454,
7.91085361,
20.8750961
],
[
4.2724346,
16.81609786,
21.23659843
],
[
18.09819898,
10.56430415,
16.0297061
],
[
15.44339209,
4.23250344,
12.03868848
],
[
8.88238511,
7.19411832,
0.79040055
],
[
9.06525822,
9.91719519,
3.73148923
],
[
6.17598239,
7.09627976,
2.92541521
],
[
6.06268136,
10.38519266,
0.59072067
],
[
15.3951962,
10.4495925,
12.44769346
],
[
8.28464756,
0.7233724,
12.5882
],
[
3.06551184,
7.23551434,
6.39281869
],
[
17.54639672,
5.58620213,
15.30400077
],
[
6.62189837,
18.02609503,
15.67220652
],
[
2.46779237,
4.10453567,
9.41405903
],
[
13.36440402,
16.70290534,
16.30150801
],
[
14.25949123,
0.25266221,
12.09111018
],
[
3.26976114,
14.11519291,
18.36309854
],
[
17.78050396,
8.39357208,
21.78350575
],
[
6.2551394,
1.63050406,
21.35610254
],
[
9.15262571,
13.16389826,
0.80096205
],
[
8.85867599,
16.39660372,
3.54704877
],
[
6.12545357,
13.40259903,
3.54446867
],
[
5.99833578,
16.38799537,
0.63299078
],
[
13.21079205,
6.72465599,
14.28920449
],
[
0.05691275,
10.1949048,
6.4226706
],
[
17.94030092,
16.14309153,
6.41336298
],
[
14.23010349,
12.59889413,
15.47710811
],
[
8.64522154,
16.43640828,
20.74259508
],
[
17.26969986,
14.62590659,
16.35899344
],
[
8.81563425,
15.94439425,
9.45881279
],
[
14.35709469,
10.14750464,
19.48539065
],
[
7.03287459,
12.08780067,
14.47051026
],
[
10.53339729,
13.15440376,
13.94139835
],
[
18.12850904,
13.98140184,
21.16599552
],
[
9.27402872,
10.65239502,
21.78830424
],
[
14.34250028,
1.34286592,
24.55770824
],
[
14.85730112,
4.54755808,
3.3364698
],
[
11.82540885,
1.37657591,
3.25595644
],
[
11.84859352,
4.00736624,
0.2810372
],
[
15.75030858,
14.45979805,
11.95470285
],
[
5.45188661,
16.99889864,
7.01840678
],
[
9.56492211,
16.01870453,
15.64090783
],
[
12.05400025,
10.22210428,
11.97748965
],
[
2.74975189,
1.00864143,
6.4434078
],
[
6.18744813,
7.12047717,
18.04118978
],
[
15.13200865,
1.15827475,
21.18839652
],
[
6.08671601,
3.45766182,
17.98090724
],
[
2.94150462,
1.70754514,
18.68700869
],
[
5.14582009,
15.47869354,
14.13179472
],
[
14.98980817,
7.55183492,
0.23054455
],
[
15.37389235,
10.2176916,
3.1684503
],
[
11.80569646,
7.44755818,
3.65268789
],
[
12.12199895,
10.23709655,
1.04959136
],
[
12.15440684,
7.05401567,
9.13736217
],
[
16.39600692,
1.92855902,
15.14960513
],
[
3.26804309,
15.74889797,
10.1415005
],
[
17.92389804,
4.32077517,
6.45886424
],
[
15.13499264,
6.83139225,
6.13907742
],
[
12.13999329,
9.88959785,
6.02514342
],
[
9.50965508,
13.62699476,
21.50131112
],
[
15.10770273,
12.91709551,
6.42546771
],
[
10.09080891,
7.63663436,
17.28049646
],
[
3.80563072,
5.05725902,
15.16539915
],
[
9.46505806,
7.41958105,
11.85391044
],
[
14.94179313,
13.57539893,
24.30150745
],
[
14.85699368,
16.41720227,
3.47237076
],
[
12.23799461,
13.22019612,
2.71476391
],
[
15.1893916,
13.36899755,
3.47876071
],
[
0.14872908,
16.83380284,
12.89908912
],
[
2.59163682,
8.23911013,
16.23669223
],
[
3.03532837,
9.68925485,
9.51714217
],
[
17.69950232,
1.0414291,
9.35748989
],
[
7.51324203,
6.39797285,
14.5734005
],
[
12.2030006,
3.93462933,
6.39655621
],
[
6.75308523,
11.14180485,
18.49318827
],
[
6.86743518,
3.82398676,
13.53830106
],
[
16.004508,
8.20471291,
16.5049013
],
[
0.42220685,
9.61592114,
12.8557098
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5545608799354183941492237462517822814380889840812245883343653345255758799212246632542485277213093572779290720051288882762113283310259733092179661477882177 | 1 | CASTEP | PBEsol | null | [
[
0.07275,
-0.47429,
-0.28929
],
[
1.30534,
0.20345,
0.16355
],
[
0.48615,
0.06946,
0.07574
],
[
-0.65374,
-0.69778,
0.12556
],
[
0.08052,
0.11221,
-0.01664
],
[
0.0118,
-1.53159,
-0.07412
],
[
-0.1011,
0.36846,
0.21265
],
[
-0.11551,
0.21685,
-0.81884
],
[
0.06041,
-0.46559,
-0.09554
],
[
0.30586,
0.2338,
-0.77171
],
[
-0.80193,
-0.32462,
0.19178
],
[
0.4818,
-0.75234,
-0.56203
],
[
-0.64614,
0.53012,
0.08762
],
[
0.08029,
0.82056,
-0.73327
],
[
-0.03722,
0.1682,
-0.15245
],
[
-0.36064,
-0.59023,
0.06714
],
[
0.16462,
0.1055,
-0.3299
],
[
-0.25176,
-0.16943,
-0.27165
],
[
0.43877,
-0.29345,
0.14731
],
[
-0.11361,
0.76397,
0.48068
],
[
0.61832,
0.56361,
-0.83474
],
[
-0.38202,
0.3005,
0.52779
],
[
0.83,
0.61927,
0.61668
],
[
-0.93023,
0.87595,
-0.1025
],
[
0.46559,
-0.39514,
-0.05646
],
[
0.09491,
-0.18253,
-0.17163
],
[
0.54905,
-0.03376,
-1.13153
],
[
-0.09194,
-0.35432,
-0.07921
],
[
-0.02401,
-0.27261,
-0.4456
],
[
0.83092,
0.33874,
-0.46735
],
[
0.93648,
0.11159,
0.32117
],
[
0.53664,
-0.24198,
-0.09905
],
[
-0.63126,
-0.26651,
0.6774
],
[
-0.76814,
0.11444,
0.62792
],
[
0.41658,
-0.73297,
0.68862
],
[
0.17732,
0.38277,
-0.10399
],
[
-0.48977,
0.04884,
0.62388
],
[
-0.8076,
0.70518,
-0.50782
],
[
0.27728,
0.35319,
0.22637
],
[
0.11615,
-0.14091,
0.43969
],
[
-0.20545,
0.29958,
0.37843
],
[
0.53094,
-0.21014,
-0.62549
],
[
-0.66212,
-0.11593,
-0.52542
],
[
0.19023,
0.63336,
0.67934
],
[
-0.17997,
-0.16023,
0.06728
],
[
-0.41671,
-0.3949,
0.0397
],
[
1.00059,
-0.19353,
-0.16245
],
[
-0.18476,
0.26838,
-0.15824
],
[
-0.05582,
0.18615,
0.24871
],
[
-0.22852,
0.07734,
0.10564
],
[
-0.68294,
-0.57025,
1.22983
],
[
-0.71899,
0.13316,
0.06099
],
[
-0.18373,
-0.39662,
0.09242
],
[
0.14942,
-0.47343,
0.19543
],
[
0.19544,
-0.03923,
-0.09068
],
[
-0.41316,
-0.38649,
-0.07486
],
[
-0.00597,
0.19286,
-0.80721
],
[
0.53947,
-0.2419,
0.61537
],
[
-0.48312,
0.89144,
0.02728
],
[
-0.01104,
-0.61861,
0.4143
],
[
0.90065,
0.01731,
-0.03205
],
[
-0.19069,
0.06005,
0.45435
],
[
-0.35815,
-0.41645,
0.53169
],
[
0.6737,
-0.82948,
-0.09111
],
[
0.6532,
-0.35816,
-0.12186
],
[
0.65302,
-0.05442,
0.59722
],
[
-0.14891,
0.43628,
-0.33376
],
[
-0.71716,
0.29113,
0.17245
],
[
0.42577,
0.02679,
0.12297
],
[
0.10708,
-0.34027,
-0.04142
],
[
0.92859,
0.56262,
-0.16524
],
[
0.2721,
-1.65462,
0.20689
],
[
-0.17894,
-0.67337,
-0.01829
],
[
0.12372,
0.65919,
0.06229
],
[
-0.02325,
0.16998,
0.17079
],
[
0.92398,
0.40532,
-0.46468
],
[
0.2619,
0.05387,
-0.27574
],
[
0.41532,
0.21241,
0.6194
],
[
-0.03984,
-0.18706,
-0.31971
],
[
0.12442,
0.19762,
-0.5554
],
[
-0.40405,
-0.44416,
-0.39904
],
[
0.59203,
0.35783,
-0.06661
],
[
0.15609,
-0.09701,
-0.06317
],
[
0.03373,
0.32637,
0.15506
],
[
-0.21031,
0.56911,
0.23253
],
[
-0.60413,
-0.64028,
-0.91442
],
[
-0.77281,
-0.04457,
0.70746
],
[
-0.12629,
-0.33963,
0.60941
],
[
-0.12694,
0.10105,
0.00999
],
[
-0.27321,
-0.50163,
-0.5049
],
[
-0.49448,
-0.4101,
0.42777
],
[
-0.49026,
-0.17319,
0.02622
],
[
0.46199,
-0.78586,
-0.14537
],
[
-0.01691,
0.0231,
0.19861
],
[
-1.67635,
0.39982,
-0.53677
],
[
-0.1874,
-0.11717,
0.21068
],
[
0.51268,
0.54781,
0.29258
],
[
-0.49417,
1.3673,
0.4907
],
[
0.77796,
0.31192,
0.09591
],
[
-0.03347,
0.1656,
-0.51113
],
[
-0.66574,
-0.0465,
1.6617
],
[
0.3727,
-0.14841,
0.12084
],
[
-0.38343,
-0.03739,
0.0999
],
[
-0.74614,
-0.17747,
-0.07202
],
[
0.24,
0.26997,
-0.49968
],
[
-0.02191,
-0.43774,
-0.27657
],
[
0.64114,
-0.25957,
0.07488
],
[
0.13925,
0.01806,
0.65677
],
[
-0.18235,
0.22786,
-0.03376
],
[
-0.23394,
-0.1665,
-1.05716
],
[
-0.51503,
-0.19593,
0.24234
],
[
0.23187,
-0.2878,
0.35938
],
[
-0.21377,
1.17309,
0.47666
],
[
-0.31495,
0.21692,
-0.13998
],
[
0.27031,
0.36443,
-0.11169
],
[
-0.15055,
-0.1328,
0.13336
],
[
-0.45639,
-0.20966,
-0.66125
],
[
0.12943,
0.05502,
0.2073
],
[
-0.08582,
-0.15577,
0.12753
],
[
0.39772,
0.32631,
-0.5951
],
[
-0.69188,
0.25636,
-0.14604
],
[
-0.05328,
-0.00128,
0.021
],
[
0.22918,
0.25591,
-0.37125
],
[
0.46889,
0.53594,
0.54927
],
[
0.40816,
-0.49278,
-0.41726
],
[
-0.1981,
-0.21656,
0.24657
],
[
-0.04166,
0.40228,
-0.26798
],
[
-0.35145,
0.36533,
-0.68816
],
[
0.52536,
-0.411,
-0.64146
],
[
0.82718,
0.35946,
0.02079
],
[
0.28433,
0.39203,
0.90242
],
[
-0.67788,
-0.12456,
-0.32386
],
[
-0.36072,
-0.15453,
-1.60611
],
[
0.44968,
0.52552,
0.5663
],
[
0.04429,
-0.61679,
0.26045
],
[
0.37361,
0.44493,
-0.64378
],
[
-0.26074,
-0.06115,
0.40668
],
[
-0.18047,
-0.24042,
-0.01911
],
[
0.01819,
0.3683,
-1.28306
],
[
-0.0769,
0.11069,
-0.39844
],
[
0.01682,
0.22623,
0.24718
],
[
-0.59639,
0.28261,
0.37796
],
[
-0.12379,
0.13375,
0.0897
],
[
-0.36774,
0.20652,
-0.26732
],
[
0.78328,
-0.32695,
-0.20921
],
[
1.35943,
0.23707,
0.33502
],
[
-0.34281,
0.20915,
-0.14881
],
[
0.5327,
-0.22645,
0.92051
],
[
0.24479,
-0.64458,
-0.39082
],
[
0.36869,
0.60241,
0.51619
],
[
0.60652,
-0.09536,
-0.15824
],
[
0.10903,
1.01318,
-0.23168
],
[
-0.37515,
0.28715,
0.08682
],
[
0.13803,
-0.19649,
-0.20596
],
[
-0.0515,
-0.05639,
-0.66037
],
[
-0.19143,
-0.73828,
-0.23326
],
[
0.52497,
-0.39372,
0.36531
],
[
0.50203,
-0.24174,
-0.26913
],
[
-0.4337,
0.10823,
0.05551
],
[
-0.62836,
0.46919,
-0.19991
],
[
-0.3341,
-0.02189,
-0.40654
],
[
0.14329,
0.22389,
0.49816
],
[
0.5078,
0.63946,
-0.77952
],
[
0.14179,
-0.31139,
-0.14639
],
[
0.00905,
0.20922,
0.65202
],
[
-0.08778,
-1.2581,
-0.04278
],
[
-0.05677,
0.24463,
0.37145
],
[
0.03366,
0.17029,
0.24925
],
[
0.31882,
0.00024,
0.00835
],
[
-0.24802,
-0.14346,
0.31037
],
[
-0.01424,
-0.12767,
0.23165
],
[
-0.05585,
0.377,
-0.04534
],
[
-0.42247,
-0.17719,
-0.69597
],
[
-0.03508,
0.88246,
0.04774
],
[
-0.51159,
0.18462,
0.8514
],
[
-0.00279,
0.20755,
-0.31623
],
[
-0.12398,
-0.03364,
0.01553
],
[
0.19463,
-0.36183,
-0.19429
],
[
0.06242,
-1.36375,
0.20424
],
[
-0.26339,
0.57281,
0.6072
],
[
0.27689,
0.13099,
0.08872
],
[
0.75694,
-0.31035,
-0.41363
],
[
-0.33243,
-0.01393,
0.43275
],
[
-0.37794,
-0.13933,
0.65379
],
[
-0.27805,
0.19131,
-0.40813
],
[
-0.56206,
-0.16559,
-0.78696
],
[
-0.10103,
-0.03466,
0.59559
],
[
-0.00427,
0.63514,
-0.35004
],
[
-0.05005,
-0.52593,
-0.19004
],
[
0.0417,
-0.76597,
-0.27178
],
[
-0.37114,
0.51985,
-0.17698
],
[
-0.26379,
0.05344,
-0.41805
],
[
0.26748,
0.10615,
0.09004
],
[
0.19774,
0.91741,
0.54245
],
[
-0.34492,
-0.07636,
-0.31994
],
[
0.40819,
0.35371,
0.47369
],
[
0.46722,
-0.19511,
-0.55669
],
[
0.29609,
-0.00806,
-0.02934
],
[
0.32499,
-0.16644,
0.18085
],
[
-0.44767,
0.13964,
0.00649
],
[
-0.31207,
-0.24364,
0.06321
],
[
0.03336,
0.05215,
0.4922
],
[
0.0701,
-0.38574,
-0.22897
],
[
0.10311,
0.06811,
-1.01115
],
[
-0.13112,
-0.86251,
0.33964
],
[
-0.58579,
-0.47706,
-0.42009
],
[
0.28035,
0.31624,
0.17239
],
[
-0.37658,
-0.68231,
0.52352
],
[
0.37587,
-0.72977,
-0.54632
],
[
-0.36483,
0.08662,
0.13163
],
[
-0.02202,
-0.30233,
0.44818
],
[
-0.30311,
0.07404,
-0.46845
],
[
0.01201,
0.03161,
0.54983
],
[
0.02805,
0.42548,
0.12653
],
[
-0.4048,
-0.11004,
-0.04081
],
[
0.1747,
0.48384,
-0.68382
],
[
-0.22713,
0.19391,
0.3806
],
[
0.20745,
-0.07477,
-0.43068
],
[
-0.14201,
0.80048,
0.38665
],
[
0.6705,
-0.27642,
-0.28613
],
[
-0.4889,
-0.30211,
-0.39628
],
[
-0.19009,
-0.1412,
1.11007
],
[
0.38421,
-0.11815,
0.46292
],
[
-0.15256,
0.17574,
0.04666
],
[
-1.0607,
-0.18758,
0.82737
],
[
-0.00893,
0.24079,
0.14099
],
[
-0.36223,
-0.02708,
-0.06565
],
[
0.11389,
0.09016,
-0.66893
],
[
-0.17109,
0.31038,
0.44529
],
[
-0.49812,
-0.22782,
0.3722
],
[
-0.59771,
0.35967,
0.14036
],
[
0.72478,
-0.48057,
0.32456
],
[
0.11185,
-0.06306,
0.63212
],
[
0.08442,
-0.13962,
-1.05931
],
[
-0.35562,
0.76303,
-0.86458
],
[
-0.40356,
-0.04436,
-0.28147
],
[
0.08754,
-0.02658,
-0.26236
],
[
-0.17949,
0.05558,
0.60543
],
[
-0.11982,
0.17466,
0.39618
],
[
1.63177,
-0.16224,
0.13704
],
[
0.10888,
-0.34406,
0.39665
],
[
-0.21617,
-0.28847,
0.17076
],
[
-0.08263,
0.18385,
0.10265
],
[
0.5262,
-0.44534,
0.23871
],
[
0.13757,
0.32125,
0.0209
],
[
-0.26745,
0.26411,
-0.66415
]
]
| null | [
[
0.10747923642038357,
-0.0004749696274741038,
0.040893471691182445
],
[
-0.0004749696274741038,
0.008028092713794184,
0.09844590397754974
],
[
0.040893471691182445,
0.09844590397754974,
0.1521309897757903
]
]
| true | null | null | -328,005.709443 | null | 0.697173 | 1.805028 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:08:09 | 76147932208379530866544385977960636984318541311200966034407179472629869073492177055505820735250604461066476496955312816956675592160176636095687550968080 | PO_7614793220837953086654438 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "172155259265418825957308399417456085803562192800116323034729402882622337253304510112122050199694671908953791477386540562761281764995534361919712824229771", "id": "MD_1721552592654188259573083"} | MD_1721552592654188259573083 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 13302213519028112609992319647879804637612331283518066482082544469493861978126761072373587047082426099292202129472132608502748378109829883959300673852807115 | CO_1330221351902811260999231 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
18.356467,
0,
0
],
[
0,
18.356467,
0
],
[
0,
0,
18.356467
]
]
| [
[
1.81108575,
2.60314894,
9.85342107
],
[
15.73969756,
4.30572961,
15.79399599
],
[
1.66160904,
17.04660458,
9.55479806
],
[
12.6090939,
12.78019452,
8.77099528
],
[
6.7655329,
3.84663437,
10.43829482
],
[
17.29129629,
14.4923022,
17.7205072
],
[
2.07540052,
16.88479233,
17.85059948
],
[
7.16484113,
12.02190723,
17.52179845
],
[
3.01653658,
7.70417249,
0.37687662
],
[
12.09540652,
9.89158416,
17.32340175
],
[
18.19370021,
4.36024832,
12.85200502
],
[
4.55181641,
10.69770841,
5.31825398
],
[
8.46679191,
9.04817793,
16.87489819
],
[
17.58769816,
5.42670398,
6.06567424
],
[
8.68541743,
4.20932145,
7.48055401
],
[
12.71660772,
17.19819229,
9.06115595
],
[
5.59699693,
15.74940813,
17.33410357
],
[
12.46459179,
18.23329511,
5.49456784
],
[
8.57880307,
11.25550638,
13.15240861
],
[
1.36546415,
7.52266374,
9.41304943
],
[
12.55800785,
18.06799512,
13.79960256
],
[
17.1203058,
0.26761893,
6.26667756
],
[
5.98846694,
14.24770228,
13.54789869
],
[
4.66834326,
4.32632557,
17.96439122
],
[
8.26870727,
9.379916,
7.01872365
],
[
6.6888763,
2.7923674,
17.38170189
],
[
9.42832201,
15.81519771,
8.74577349
],
[
6.48047533,
17.66490546,
3.17877103
],
[
4.92296582,
10.80010079,
12.1372042
],
[
0.55937662,
9.39221484,
12.91320548
],
[
11.82319847,
3.62723788,
14.51649602
],
[
9.86873036,
2.93833803,
1.12464566
],
[
17.57049815,
8.15917423,
1.84869815
],
[
5.15339455,
6.61506494,
8.06082028
],
[
13.90340838,
6.88782369,
8.33877391
],
[
7.11256191,
0.41322243,
6.91242135
],
[
17.93619569,
12.38369484,
13.73489602
],
[
18.18900095,
10.80210164,
9.56799636
],
[
6.0246659,
13.44040322,
7.58582834
],
[
6.28354715,
13.58340009,
3.44191099
],
[
13.704204,
6.05034659,
3.2836966
],
[
11.61079579,
1.56760557,
8.86865168
],
[
7.87204238,
6.09131823,
0.95088335
],
[
15.05799344,
2.21569899,
8.86031785
],
[
14.83589855,
5.25356579,
12.07490235
],
[
2.45892218,
9.40379777,
14.92500084
],
[
10.9564061,
8.36430775,
4.71023272
],
[
1.33822316,
11.29029188,
1.33690149
],
[
1.36840119,
15.34699766,
4.48081359
],
[
7.44982528,
0.24109384,
12.28269756
],
[
10.71360511,
12.37679281,
0.72412591
],
[
13.07810163,
15.8192912,
2.46756808
],
[
4.15757457,
0.48967711,
11.88840064
],
[
2.13287461,
13.36780339,
16.39469302
],
[
5.13173391,
5.40722777,
5.49633006
],
[
16.00889515,
8.97432986,
4.35643017
],
[
17.76489314,
12.07139626,
6.15600642
],
[
16.54569331,
2.10330235,
0.30012824
],
[
15.10680329,
18.35349325,
15.293305
],
[
15.34380364,
12.1805071,
11.41419803
],
[
2.26386636,
5.28025609,
6.73981549
],
[
5.95212114,
7.94814829,
15.92869574
],
[
13.33430284,
11.26349144,
2.75969289
],
[
17.92870625,
4.77273649,
-0.02768155
],
[
16.70739543,
16.76499802,
13.44950802
],
[
1.61503868,
2.64535046,
4.87204498
],
[
0.48991575,
0.52207628,
12.86909489
],
[
16.31640268,
-0.0103714,
3.68129767
],
[
17.32610015,
15.08070039,
9.73234181
],
[
17.3859973,
9.02591154,
7.28153319
],
[
15.00699918,
3.87035093,
2.28831718
],
[
0.44767752,
1.80269684,
2.28587577
],
[
15.44030358,
14.40720162,
1.51874065
],
[
11.21750849,
12.1584977,
13.37290649
],
[
4.5153054,
2.33310696,
4.76833094
],
[
-0.01624547,
1.52716627,
15.88649423
],
[
11.11660299,
7.55179545,
13.81469158
],
[
11.16809288,
4.85816749,
10.74910652
],
[
14.81379736,
15.42189205,
11.82549303
],
[
16.17529652,
12.16330709,
3.48282755
],
[
12.45649659,
1.26569676,
1.53408666
],
[
13.57530489,
10.10530851,
5.63912502
],
[
14.20669393,
12.9441912,
5.65228661
],
[
13.32960358,
14.14009667,
14.28300176
],
[
2.73650867,
13.90449141,
8.00301577
],
[
8.2213843,
15.25690412,
1.14281857
],
[
15.08589527,
17.98950287,
1.10432505
],
[
9.03413523,
18.59190705,
15.80010869
],
[
7.25256669,
13.27249661,
10.06430016
],
[
11.82400616,
17.85819906,
17.35400198
],
[
10.68939293,
10.95960013,
5.65349813
],
[
2.06581844,
17.71290762,
2.32783865
],
[
2.22526271,
3.49698039,
0.6778309
],
[
15.00099661,
5.6741308,
18.09000453
],
[
10.38849373,
1.53153511,
6.55810483
],
[
11.06900467,
15.19419843,
0.02920514
],
[
8.46699383,
18.31690881,
0.9656603
],
[
11.21820603,
9.22405124,
1.72875699
],
[
17.12550068,
10.76599447,
0.6457438
],
[
12.86610279,
9.95674962,
14.38199819
],
[
1.69780799,
8.70241552,
2.82493178
],
[
8.54254905,
14.29689761,
12.49629341
],
[
8.06990674,
1.20390889,
4.60914366
],
[
9.0097762,
6.60333516,
8.77793402
],
[
2.16620996,
2.88534291,
12.5681039
],
[
12.3393089,
14.85379611,
10.51440073
],
[
5.10886176,
15.65389943,
1.74727867
],
[
4.82925605,
17.90010687,
5.6133709
],
[
9.4087173,
2.93407933,
16.86740875
],
[
2.78153709,
1.00782511,
16.87339296
],
[
10.66580487,
7.56183644,
16.75470005
],
[
13.20039241,
7.14378626,
11.07210691
],
[
5.73645101,
9.34279923,
7.96417349
],
[
17.02149294,
6.57001817,
8.89772833
],
[
16.4991046,
9.44851412,
11.21330486
],
[
10.96330813,
17.85419735,
3.11683631
],
[
15.21919994,
11.78400742,
14.77110022
],
[
7.71799491,
5.7835537,
16.65950341
],
[
11.12710289,
15.93150428,
14.66589931
],
[
1.75977942,
8.16512173,
6.38748147
],
[
16.14779853,
2.22019633,
13.51680283
],
[
18.42620322,
10.93039499,
16.0474988
],
[
4.55649731,
1.25626153,
2.10576211
],
[
14.11999634,
18.26830089,
11.58419727
],
[
2.21973742,
9.78025219,
10.8186041
],
[
4.4100127,
8.14858255,
13.37220894
],
[
4.60303095,
13.01350522,
18.10219322
],
[
0.47128393,
7.45529551,
17.60240169
],
[
6.15246362,
3.18752707,
7.78593219
],
[
14.33439987,
2.35976055,
4.62524228
],
[
3.11263268,
5.53827459,
9.61256587
],
[
1.38670259,
18.15649165,
6.40137731
],
[
5.94944109,
16.71569255,
11.10920533
],
[
11.17980431,
5.62735852,
4.43277472
],
[
10.6059995,
5.54561718,
1.41517347
],
[
14.55539338,
16.2310084,
4.76941397
],
[
1.34354653,
12.48929959,
3.81823692
],
[
3.41259571,
15.72009285,
15.61900379
],
[
9.24639106,
2.82081993,
10.05950912
],
[
2.32066127,
5.29468427,
3.77001448
],
[
7.73273515,
10.63340571,
10.82280773
],
[
7.04958087,
11.65699902,
5.7223716
],
[
5.15763489,
5.98830173,
1.50100831
],
[
14.30449719,
8.42697673,
1.93803907
],
[
10.13480735,
11.50629243,
16.67180224
],
[
14.70819261,
9.69493133,
8.38791417
],
[
14.05470238,
6.01552437,
14.79940589
],
[
14.04379864,
2.3217443,
16.87899168
],
[
16.97279323,
3.89281924,
10.33509476
],
[
14.27789867,
15.7048937,
16.56830848
],
[
8.29413098,
8.0348826,
4.5706685
],
[
11.8220053,
13.61869958,
3.86533961
],
[
18.30459162,
14.75599285,
14.95730822
],
[
9.7643922,
13.22100672,
8.15289632
],
[
11.34159821,
7.37061713,
7.41269015
],
[
18.17730788,
0.68522856,
10.09449655
],
[
5.82377272,
0.18883298,
17.97430371
],
[
10.46669228,
1.17224398,
13.59189914
],
[
6.24681586,
11.55950783,
14.54059807
],
[
0.99552627,
6.81434275,
12.13869107
],
[
13.11310741,
3.23771365,
12.10880674
],
[
9.72417319,
4.90857435,
13.34340764
],
[
8.40430649,
15.49239924,
4.03796383
],
[
8.13402587,
12.34749588,
1.79652907
],
[
2.18465821,
16.51079767,
12.19530242
],
[
3.61117597,
6.22495331,
16.37270197
],
[
15.7454982,
12.85360204,
8.5002741
],
[
3.55487669,
0.65877689,
9.34151427
],
[
7.35899748,
15.80449589,
7.01336356
],
[
12.7129915,
4.08963728,
8.21813521
],
[
4.80197834,
11.48639402,
2.49930641
],
[
17.96090349,
15.98940058,
2.80051767
],
[
6.02455576,
2.43548097,
12.65700427
],
[
0.57209765,
4.44681742,
15.46139516
],
[
11.3375965,
16.0986032,
6.83763711
],
[
8.26966181,
8.83193875,
1.24710166
],
[
2.54723514,
11.89220043,
13.92969484
],
[
15.49680479,
17.85880482,
8.32188596
],
[
4.17308578,
14.04269725,
5.56008207
],
[
15.11339326,
6.35513737,
5.52078088
],
[
5.00790119,
8.12046045,
4.13826356
],
[
6.56911871,
6.70073457,
10.35200107
],
[
17.58329261,
5.13718579,
2.91643876
],
[
6.57699363,
17.73390742,
14.85880742
],
[
0.1660526,
14.9937091,
6.90939254
],
[
7.32169714,
3.0970664,
1.67981865
],
[
13.6961088,
12.80620564,
0.03702499
],
[
8.03730565,
4.93976198,
4.99149051
],
[
2.1230539,
11.2772955,
7.38836783
],
[
8.5453943,
8.54862504,
13.60230726
],
[
3.9774242,
9.87295235,
17.31530655
],
[
1.24478874,
14.19250438,
0.64522982
],
[
17.79540159,
17.13460549,
17.21030756
],
[
12.52999588,
11.13200407,
11.03339312
],
[
0.81320984,
13.23110278,
10.77320856
],
[
7.73198253,
14.42240077,
16.52599682
],
[
16.68380737,
2.89094163,
6.60342694
],
[
4.64216694,
13.46349565,
11.19140559
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8062371859576772360634734193798320566501789997269065587205227572139963678866149350640602865196893843898219665280848722143164620211768448784075433782554937 | 1 | CASTEP | PBEsol | null | [
[
-0.63758,
0.52533,
-0.05315
],
[
-0.02289,
-0.58528,
-0.05436
],
[
-0.04582,
-0.16746,
-0.00169
],
[
-0.56856,
0.20556,
-0.09712
],
[
-0.03222,
0.3003,
-0.0314
],
[
-0.3455,
-0.22028,
-0.53063
],
[
-0.03822,
0.0402,
0.0601
],
[
-0.38472,
-0.34144,
0.09374
],
[
-0.2003,
0.00528,
0.19604
],
[
0.72878,
-0.5853,
-0.27506
],
[
-0.17315,
-0.02536,
-0.31589
],
[
-0.27978,
-0.17588,
-0.11438
],
[
-0.07027,
0.50509,
-0.09515
],
[
0.6773,
0.23993,
0.27822
],
[
0.50567,
-0.9208,
0.3136
],
[
-0.12198,
0.22593,
-0.25296
],
[
-0.69506,
-0.10069,
-0.22258
],
[
-0.25687,
0.19757,
-0.13418
],
[
0.14919,
0.22494,
0.79041
],
[
-0.37518,
0.1439,
-0.20601
],
[
0.88358,
-0.67379,
0.80909
],
[
0.44682,
-0.35612,
0.16709
],
[
0.05277,
0.09527,
0.11117
],
[
-0.33235,
-0.08686,
-0.47593
],
[
0.38689,
-0.04347,
-0.03652
],
[
-0.18041,
0.23145,
0.1375
],
[
-0.00862,
0.12423,
0.33527
],
[
0.14994,
0.22058,
0.43968
],
[
0.11363,
-0.09924,
0.35765
],
[
-0.40506,
0.01713,
0.08905
],
[
0.15796,
0.00997,
0.30952
],
[
0.96892,
-0.44535,
0.2645
],
[
0.18927,
0.15341,
-0.49658
],
[
0.13193,
0.42063,
0.32392
],
[
0.15342,
-0.0701,
0.29843
],
[
-0.22649,
-0.12132,
0.48999
],
[
0.01251,
-0.38552,
-0.10753
],
[
0.58168,
0.21974,
-0.39968
],
[
-0.26472,
0.12217,
-0.83194
],
[
-0.22829,
0.11404,
0.45999
],
[
-0.49904,
0.09146,
-0.09495
],
[
-0.01295,
0.06735,
0.32956
],
[
0.04113,
0.00534,
0.20768
],
[
-0.20684,
0.70199,
0.17163
],
[
0.3006,
0.40279,
0.68262
],
[
-0.02628,
-0.28606,
0.39396
],
[
0.218,
0.25443,
-0.0441
],
[
0.26002,
-0.23428,
-0.01428
],
[
1.32683,
-0.46267,
0.80104
],
[
0.63924,
-0.53168,
0.17311
],
[
0.48889,
0.41056,
0.74442
],
[
-0.35019,
-0.15645,
0.082
],
[
0.00519,
-1.01582,
0.35483
],
[
0.26958,
-0.24242,
0.19522
],
[
-0.47248,
0.44156,
-0.22048
],
[
0.58355,
-0.08822,
0.23552
],
[
0.66342,
0.02195,
-0.03153
],
[
-0.58785,
-0.69051,
-0.43646
],
[
-0.29786,
-0.14393,
0.12013
],
[
-0.12838,
-0.50875,
0.71577
],
[
-0.28621,
0.07749,
-0.16892
],
[
-0.54663,
0.25642,
-0.40475
],
[
0.0829,
0.52031,
-0.30019
],
[
0.20072,
0.66305,
-0.06526
],
[
0.6599,
0.1306,
0.14545
],
[
0.17344,
-0.08006,
0.29533
],
[
-0.40072,
-0.72018,
0.44446
],
[
-0.13524,
0.03484,
0.04315
],
[
-0.29627,
0.09038,
0.16393
],
[
-0.1077,
0.22577,
-0.4378
],
[
0.03461,
0.06303,
-0.72962
],
[
0.03596,
-0.39567,
0.45059
],
[
0.0089,
0.12773,
0.49209
],
[
-0.11762,
-0.13083,
0.16107
],
[
-0.07565,
-0.41034,
0.17145
],
[
0.17587,
0.33504,
0.05665
],
[
0.0969,
-0.33585,
0.32038
],
[
0.10393,
0.37568,
-0.23292
],
[
0.37461,
-0.50866,
0.08407
],
[
-0.24429,
0.10682,
-0.34742
],
[
0.35344,
-0.13738,
-0.52138
],
[
-0.34352,
-0.05024,
0.31616
],
[
-0.20801,
0.42368,
-0.29298
],
[
0.77372,
0.1544,
-0.017
],
[
-0.20336,
0.48383,
0.43605
],
[
0.79827,
0.4752,
-0.22305
],
[
-0.55109,
0.03414,
-0.47706
],
[
0.90474,
-0.56217,
0.99836
],
[
0.62259,
0.45418,
0.39688
],
[
0.26088,
0.216,
0.15919
],
[
-0.25174,
0.35156,
0.18632
],
[
0.27812,
0.52821,
0.04587
],
[
0.215,
0.00027,
-0.0116
],
[
0.31035,
0.18978,
0.10433
],
[
0.22582,
0.23884,
-0.14069
],
[
-0.29167,
-0.09214,
0.56561
],
[
-0.26795,
-0.55422,
-0.01394
],
[
-0.43719,
-0.0243,
0.00523
],
[
-0.07514,
-0.02758,
0.02491
],
[
-0.01815,
0.22296,
0.14285
],
[
0.20039,
0.19124,
-0.09934
],
[
0.18061,
0.01982,
-0.01024
],
[
-0.07752,
0.41356,
-0.5315
],
[
-0.45933,
0.38519,
0.29212
],
[
0.33803,
0.47219,
-0.11631
],
[
-0.71445,
0.11967,
-0.54105
],
[
0.00089,
-0.29016,
0.0578
],
[
-0.20002,
0.22502,
-0.01962
],
[
0.55831,
0.19167,
-0.48246
],
[
-0.28621,
0.23787,
-0.08786
],
[
0.88728,
-0.32648,
0.00926
],
[
-0.04796,
0.31266,
-0.13251
],
[
-0.79254,
-0.42,
0.10394
],
[
0.12063,
-0.27706,
-0.34925
],
[
-0.30216,
0.11439,
0.40753
],
[
0.26779,
-0.40518,
0.38405
],
[
0.1934,
0.2168,
-0.42117
],
[
0.16265,
-0.22217,
-0.23061
],
[
-0.46821,
0.47367,
-0.40471
],
[
0.16694,
-0.37017,
0.42821
],
[
0.15151,
0.34725,
-0.08654
],
[
-0.17662,
0.21888,
0.60627
],
[
-0.3225,
-0.09698,
-0.0489
],
[
0.08076,
-0.31146,
-0.48367
],
[
0.04473,
0.39285,
-0.36829
],
[
0.14079,
0.07359,
-0.15311
],
[
-0.19533,
-0.07898,
0.02295
],
[
-0.36446,
0.17572,
0.4849
],
[
-0.16946,
0.15314,
0.35491
],
[
-0.17314,
-0.41387,
0.17406
],
[
0.536,
-0.13229,
-0.20392
],
[
-0.21968,
0.0611,
-0.1727
],
[
-0.21584,
0.39762,
0.15429
],
[
0.3569,
-0.6167,
-0.54165
],
[
0.61927,
0.09377,
0.4064
],
[
0.25747,
0.12435,
0.13975
],
[
-0.09596,
0.04104,
0.4224
],
[
0.24122,
0.21608,
-0.09731
],
[
0.27641,
-0.92143,
0.20461
],
[
0.22219,
-0.11727,
-0.48581
],
[
-0.46689,
-0.75709,
-0.70792
],
[
0.56664,
0.31609,
-0.17435
],
[
-0.16334,
0.60035,
0.8194
],
[
0.05311,
-0.4085,
-0.12023
],
[
-0.76385,
0.06818,
-0.82516
],
[
-0.42785,
-0.04293,
-0.10432
],
[
-0.3979,
0.20327,
-0.77013
],
[
-0.17728,
0.07402,
0.36415
],
[
-0.22339,
-0.15281,
-0.44152
],
[
0.19046,
0.11596,
0.23919
],
[
-0.44766,
0.07455,
0.3272
],
[
0.38371,
0.01578,
-0.06103
],
[
-0.12941,
0.03544,
-0.15643
],
[
0.42866,
-0.40566,
0.09341
],
[
0.64821,
0.21326,
-0.9075
],
[
-0.19602,
-0.06991,
-0.15444
],
[
-0.06893,
-0.02384,
-0.42223
],
[
-0.4075,
0.95927,
-0.80212
],
[
-0.24958,
0.09766,
-0.20594
],
[
-0.122,
-0.40408,
0.30166
],
[
-0.17409,
-0.75695,
-0.35637
],
[
-0.07461,
0.31631,
0.16026
],
[
0.1004,
0.4475,
0.05578
],
[
0.07545,
-0.28079,
-0.14268
],
[
-0.01623,
0.2066,
0.19496
],
[
0.09547,
-0.44517,
-0.31708
],
[
0.18344,
0.03989,
0.43094
],
[
0.82023,
-0.01159,
-0.75651
],
[
-0.16927,
-0.17732,
0.18765
],
[
0.33572,
-0.4988,
-0.08554
],
[
-0.60468,
-0.56003,
0.12624
],
[
-1.18061,
0.62407,
-0.70219
],
[
-0.2286,
0.70538,
-0.21508
],
[
-0.0178,
-0.27695,
0.69421
],
[
0.68722,
-0.22505,
-0.31623
],
[
-0.09987,
0.25347,
-0.06848
],
[
0.67787,
0.21691,
-0.44707
],
[
-0.48771,
-0.73449,
-0.08534
],
[
0.13016,
0.25041,
-0.14752
],
[
-0.62515,
0.59765,
0.09866
],
[
-0.12714,
-0.01023,
0.15402
],
[
-0.28937,
-0.43378,
0.40973
],
[
0.00397,
-0.16717,
0.37716
],
[
-0.38854,
0.10915,
-0.77667
],
[
-0.07496,
-0.39154,
-0.31878
],
[
-0.90251,
0.45366,
0.05266
],
[
-0.25197,
-0.78677,
-0.07671
],
[
0.19178,
0.4414,
-0.83416
],
[
-0.09961,
-0.39166,
-0.04462
],
[
-0.63715,
-0.03489,
-0.15544
],
[
-0.32088,
0.17619,
0.07861
],
[
0.32632,
-0.35359,
-0.16449
],
[
-0.09994,
0.26781,
0.45037
],
[
0.4448,
-0.03962,
-0.32603
],
[
-0.20243,
0.14756,
0.12471
],
[
0.52148,
0.2763,
-0.55141
],
[
-0.27134,
0.03648,
0.45183
],
[
-0.4451,
0.10605,
0.18025
]
]
| null | [
[
0.04453824242200619,
0.0019498553186547754,
0.04488378030225222
],
[
0.0019498553186547754,
-0.06524521434595552,
0.06988515676019384
],
[
0.04488378030225222,
0.06988515676019384,
0.021991052372925035
]
]
| true | null | null | -284,202.913947 | null | 0.580488 | 1.617469 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:39:27 | 1519751761589952830999169475526857259062396715877129081692978157599198352463294868267174833590209834921571973351294361499359341280612866477418392318725382 | PO_1519751761589952830999169 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "12569664586464173906703982126356212601492098174206558404616938390977761147256497637236415261499240553614759978585425986034807138052593011394007811251201179", "id": "MD_1256966458646417390670398"} | MD_1256966458646417390670398 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 13305872184391702331303358887818136878067170630024138139647368957683348538522076606334260385834435316871503297833798157487744384627242391807476254327618232 | CO_1330587218439170233130335 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge4Sb4Te10 | Ge2Sb2Te5 | A5B2C2 | [
32,
32,
32,
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
]
| 3 | 18 | [
[
13.678272,
0,
0
],
[
0,
6.207325,
0
],
[
-6.573596,
-0.394932,
7.084057
]
]
| [
[
6.85046525,
-0.1407963,
0.2059052
],
[
2.75105466,
-0.08050363,
1.3670884
],
[
13.35162896,
3.05288109,
0.20419086
],
[
9.58211302,
2.93619311,
1.25632209
],
[
5.7689213,
2.77411208,
2.98551207
],
[
1.4122536,
2.82569544,
4.22397525
],
[
-1.08222975,
0.04735046,
3.30721326
],
[
8.45763156,
-0.29915512,
4.31632301
],
[
1.74328017,
-0.17197444,
4.19420096
],
[
4.52507323,
2.94041426,
5.87227946
],
[
-0.02514992,
0.06279469,
-0.2173672
],
[
2.55262791,
2.99870257,
1.30661889
],
[
5.64478697,
-0.26455609,
2.90694987
],
[
8.00854653,
2.86063394,
4.194626
],
[
-2.50308832,
-0.48307132,
5.92978784
],
[
6.95013801,
3.44670607,
-0.1367648
],
[
9.45171881,
-0.01698256,
1.36672712
],
[
-1.17645465,
3.0291901,
2.5047242
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7398197377061543109259201322596630511690738565385976476065008440371494054576612906631834759345839311954204873783275128463926721922331759047131401118740886 | 1 | CASTEP | PBEsol | null | [
[
0.02873,
0.5808,
0.40006
],
[
-0.50813,
0.13036,
0.00296
],
[
1.79911,
-0.26578,
-2.03346
],
[
-0.28052,
-0.19427,
-0.22721
],
[
-2.50002,
-0.10791,
-0.96849
],
[
0.9466,
0.17428,
-0.64313
],
[
-0.18428,
-0.38798,
0.05651
],
[
0.19682,
0.02623,
-0.10265
],
[
-0.57426,
0.04123,
-0.00691
],
[
-1.17157,
0.07573,
-0.53076
],
[
0.11072,
0.11491,
0.97524
],
[
0.14373,
-0.02726,
0.38615
],
[
-0.07612,
0.14864,
-0.47223
],
[
2.8434,
0.11815,
0.94125
],
[
0.23071,
0.12203,
-0.9571
],
[
-0.03714,
-0.96535,
0.7351
],
[
0.33388,
0.31391,
0.06882
],
[
-1.30167,
0.10228,
2.37585
]
]
| null | [
[
-0.01934364281953937,
0.00487121000729517,
-0.017824987866256567
],
[
0.00487121000729517,
-0.07265015856897097,
0.01976629719516332
],
[
-0.017824987866256567,
0.01976629719516332,
-0.044749369689322784
]
]
| true | null | null | -25,366.56272 | null | 1.167229 | 2.997471 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:16:40 | 12733654936554648608420421662767320449769950605409740000823003556974615686114929938630066378457389741887496924461540982875971364687116601692898515671931403 | PO_1273365493655464860842042 | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 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], "sub-config": "MP", "hash": "11666127888977814595015176883926005845761886750033189317681896774103912359673839088647920540408003315110896230732239769035859670586117960959535785531799264", "id": "MD_1166612788897781459501517"} | MD_1166612788897781459501517 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 13309676195608634854732341787418742030821988290505996061028632072513732593968903893664395237927471194911500701221817813000846997460827371618880998432057998 | CO_1330967619560863485473234 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
GeTe | GeTe | AB | [
32,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
4.33,
0,
0
],
[
2.165,
3.74989,
0
],
[
2.165,
1.249963,
3.53543
]
]
| [
[
0,
0,
0
],
[
4.67639783,
2.69991937,
1.90912866
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2901112402820796774034890956182863417825914398415632187300864201981378507437435023310425105628365177108914534855226487921950003669519166965273508589933207 | 1 | CASTEP | PBEsol | null | [
[
0.238,
0.13741,
0.09716
],
[
-0.238,
-0.13741,
-0.09716
]
]
| null | [
[
-0.004169128848216761,
0.0023107281366144916,
0.0016338907346575534
],
[
0.0023107281366144916,
-0.006837347874768951,
0.0009433269920977242
],
[
0.0016338907346575534,
0.0009433269920977242,
-0.007504397040685021
]
]
| true | null | null | -3,106.387485 | null | 0.291489 | 0.291489 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:00:56 | 9823223755732828446751579427247008041047495506399242849123205037113319109054382729802710642879652941562386397382133954399138844481668095180464214281933770 | PO_9823223755732828446751579 | {"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"} | MD_6240288368831179278655173 | null | [
"main_gst_gap_22_pbesol_cryst_rhom_GeTe",
"extended_gst_gap_22_for_efield_pbesol_cryst_rhom_GeTe",
"refitted_gst_gap_22_pbe_cryst_rhom_GeTe"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 13310648191330936652909563282604394218077827043033447982135420705791981192711999804982940424326927991154797180676549602704025690716790064838676311985529047 | CO_1331064819133093665290956 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
]
| 3 | 198 | [
[
18.6,
0,
0
],
[
0,
18.6,
0
],
[
0,
0,
18.6
]
]
| [
[
40.67727,
9.7291206,
20.0411466
],
[
6.735339,
8.4030522,
7.009782
],
[
10.557267,
-4.5918378,
11.665455
],
[
16.0691166,
23.2261362,
6.8149098
],
[
6.216213,
1.2569136,
8.6332644
],
[
1.3906104,
7.6119756,
5.8292772
],
[
25.230156,
9.5075574,
11.5843218
],
[
10.2627918,
8.7844638,
4.8185532
],
[
-2.166714,
17.831262,
-2.5393836
],
[
15.2559618,
10.054788,
10.1174328
],
[
12.9101484,
5.181867,
6.0513054
],
[
5.8008936,
10.6359264,
0.0158844
],
[
4.7370666,
10.0929738,
13.0120578
],
[
3.541161,
19.7077602,
19.506192
],
[
0.2409444,
11.5435134,
-0.801195
],
[
-2.3034426,
10.47738,
7.6694496
],
[
24.4013958,
12.4465062,
-5.75298
],
[
7.5688608,
9.4279494,
2.2396632
],
[
7.2608448,
29.9536446,
9.1083084
],
[
6.8246004,
15.1250922,
11.331213
],
[
12.3492096,
12.5451978,
33.6217134
],
[
8.1325152,
24.2022456,
10.8964566
],
[
21.92196,
20.1667896,
32.8798338
],
[
5.6185392,
24.652254,
2.2297308
],
[
27.5459118,
2.4738372,
16.72977
],
[
3.4380612,
17.7223776,
-6.1220784
],
[
4.425777,
17.14362,
2.0479158
],
[
19.2430764,
11.1784512,
-4.429869
],
[
15.846549,
16.037106,
8.594595
],
[
3.9294174,
17.2914342,
6.2427738
],
[
1.910034,
13.486023,
2.124399
],
[
12.5639466,
19.4163168,
26.274732
],
[
3.065373,
20.9700306,
5.742657
],
[
21.1028532,
8.7645618,
15.9332808
],
[
26.7757788,
-5.8062504,
7.1466594
],
[
6.6157782,
21.6703764,
14.899158
],
[
11.754642,
17.4637446,
14.2238292
],
[
-3.6529842,
-9.540777,
16.3150644
],
[
18.160482,
6.2206212,
7.4854212
],
[
5.8740474,
13.9707576,
8.056218
],
[
26.8475934,
25.4110968,
15.5860746
],
[
-1.748028,
2.9507784,
-0.6780072
],
[
14.4217146,
21.228645,
6.3810648
],
[
-1.0390518,
-3.7452216,
11.537859
],
[
9.8603994,
10.2199746,
-1.0211214
],
[
16.83858,
-12.2493648,
12.8851872
],
[
12.9028014,
16.182279,
16.554651
],
[
5.0406558,
4.1807778,
23.131518
],
[
9.8745354,
14.7907386,
17.553378
],
[
18.2031318,
3.7507458,
15.8490786
],
[
23.9969388,
17.6225886,
10.6299186
],
[
0.8024226,
13.3410732,
23.1102768
],
[
11.18139,
2.885046,
15.262974
],
[
18.4849962,
22.589514,
19.919205
],
[
0.1804386,
0.273606,
8.6458938
],
[
17.3669502,
-7.6086648,
3.2312106
],
[
6.5860182,
-0.9705666,
-2.5658328
],
[
10.5328638,
10.32672,
-7.8470238
],
[
5.2479714,
10.6223112,
3.6346074
],
[
21.0230406,
17.5292538,
15.6107196
],
[
11.4433338,
-5.6226498,
2.165784
],
[
13.4892966,
8.7210936,
4.2912804
],
[
-5.5852452,
21.1214904,
9.5551548
],
[
0.5927076,
15.871101,
9.1396494
],
[
17.6358132,
14.1368556,
14.4391428
],
[
27.524745,
23.4627468,
5.451009
],
[
20.0271222,
8.0621514,
12.2059152
],
[
-0.3061374,
-0.4817958,
1.184913
],
[
12.6796944,
-1.2866364,
10.1046918
],
[
21.1196304,
7.594287,
-9.0426132
],
[
9.9420348,
5.472678,
18.8975442
],
[
17.14269,
8.8513866,
5.4351618
],
[
9.3263562,
10.956795,
14.7559938
],
[
31.7674794,
10.4018826,
1.6328382
],
[
11.3540724,
9.7956528,
25.7032284
],
[
15.2382732,
-3.1700538,
0.918375
],
[
9.5758194,
19.5927378,
8.5974594
],
[
12.9171606,
17.6549712,
22.2486504
],
[
-0.7427166,
1.862139,
11.1835662
],
[
-3.543207,
27.5122644,
12.5744556
],
[
16.9992282,
18.4232442,
5.5954938
],
[
31.1176884,
-0.9760908,
19.4103648
],
[
4.700778,
4.3347486,
0.1460472
],
[
9.875949,
19.9708014,
19.0748952
],
[
13.2158022,
5.017536,
14.3598324
],
[
29.8643088,
20.3044296,
22.21677
],
[
22.5834318,
4.617171,
10.2803316
],
[
-2.6677608,
17.5906338,
10.9266816
],
[
1.2881244,
10.4519538,
5.2848738
],
[
23.1759348,
5.5210008,
7.2655506
],
[
21.4081722,
3.3988152,
20.9510772
],
[
-0.784269,
13.6027752,
1.0216794
],
[
28.5138372,
19.2423138,
-5.093982
],
[
8.992263,
15.3944388,
13.6725252
],
[
18.8340624,
7.0218534,
3.4215444
],
[
8.4677988,
27.0564342,
31.8187596
],
[
2.2359246,
-2.9154942,
0.705312
],
[
27.0072558,
27.141306,
9.3159216
],
[
8.170143,
11.8954998,
11.70963
],
[
4.3800582,
13.4157894,
-8.1950856
],
[
10.0554204,
17.6400168,
16.827699
],
[
8.2177404,
10.5379974,
5.5811904
],
[
3.0190032,
-6.3304728,
-0.299553
],
[
10.2816894,
25.5554886,
-11.4612084
],
[
22.408443,
16.0728366,
8.8296804
],
[
15.1485282,
3.5901348,
12.9396294
],
[
13.8820542,
11.1005916,
6.0854178
],
[
5.9274666,
19.355346,
-4.943136
],
[
-4.0823466,
13.304487,
21.7573128
],
[
29.7841428,
3.178554,
6.588585
],
[
15.6355692,
12.0961752,
13.7523564
],
[
8.1219318,
14.5095438,
5.1283548
],
[
7.482966,
4.570671,
-0.9378492
],
[
5.5358436,
25.7817948,
10.4259696
],
[
12.0697074,
22.0744614,
18.2650698
],
[
-7.988514,
12.5569902,
23.5342638
],
[
15.1527318,
13.4393556,
9.51297
],
[
1.1479362,
-2.1915264,
6.2718456
],
[
1.6934742,
29.387163,
11.5657404
],
[
6.9485508,
2.2056066,
5.6916
],
[
21.784971,
-6.843963,
15.2460294
],
[
-0.0244032,
16.0698792,
-1.4699208
],
[
5.8672398,
2.2471962,
20.7837702
],
[
18.8333928,
9.5237394,
1.4218026
],
[
7.599774,
-0.926187,
1.7790342
],
[
-5.0832312,
0.5893968,
-3.095505
],
[
12.837534,
11.616351,
12.2123694
],
[
10.3717134,
-2.8674318,
20.5761012
],
[
8.3501166,
4.6858236,
13.759536
],
[
-3.5592588,
4.5385488,
9.3754974
],
[
-3.0165294,
0.7706352,
18.7245084
],
[
31.4332374,
9.74361,
-3.586266
],
[
6.0099762,
10.732014,
15.576942
],
[
22.0882626,
32.0922912,
6.7153998
],
[
10.2847956,
23.0756064,
9.7130688
],
[
14.8454784,
13.926006,
16.968315
],
[
22.7911194,
23.410704,
15.6248928
],
[
26.3745768,
13.5423624,
15.6869238
],
[
7.5699582,
4.9561932,
8.0068536
],
[
1.8452874,
21.293187,
12.0586218
],
[
4.7357646,
13.0770276,
20.6566206
],
[
17.3970636,
13.3430262,
25.7833758
],
[
12.4395684,
8.6246712,
9.7043082
],
[
14.1865362,
17.2745082,
25.2146064
],
[
8.1047268,
12.2688576,
0.3365484
],
[
5.0636268,
10.3103148,
8.693826
],
[
-0.211668,
1.8633108,
-15.2756406
],
[
17.6399424,
19.7857128,
14.2602294
],
[
7.2706656,
-0.7997814,
7.0636848
],
[
17.015652,
16.160238,
3.586917
],
[
14.977371,
4.8091416,
18.6848532
],
[
17.3089182,
7.951593,
9.5728992
],
[
0.7676778,
-1.8992088,
-5.476398
],
[
18.7919706,
21.5909172,
6.2411184
],
[
2.7482988,
18.8294682,
4.0266396
],
[
7.8507066,
7.2791286,
3.9251952
],
[
-3.9412656,
7.4171406,
6.8758062
],
[
15.4584972,
8.0701866,
1.935051
],
[
23.1872808,
-3.3369516,
4.3587426
],
[
12.3411744,
33.3216396,
6.0089346
],
[
6.1773762,
-2.8829442,
18.654312
],
[
17.5108398,
6.6788508,
-0.1776858
],
[
-9.9416256,
-3.290898,
9.2051958
],
[
19.96803,
13.136622,
8.8096854
],
[
-3.1687332,
16.3310046,
-4.5004932
],
[
-2.5702224,
19.5509994,
8.661462
],
[
3.5793468,
7.4497092,
-0.237522
],
[
-3.1845804,
11.1727782,
18.4120842
],
[
4.6369614,
15.7227474,
-3.9679194
],
[
6.6656448,
8.1027366,
0.0755718
],
[
4.4177232,
0.9364356,
16.95762
],
[
10.2429456,
8.761995,
20.4092964
],
[
-1.0862214,
12.1091394,
10.7244438
],
[
3.9037866,
7.7055894,
3.7965576
],
[
1.9815882,
14.0462922,
12.4440138
],
[
6.386775,
3.047517,
11.0036856
],
[
10.798788,
17.3781102,
7.2434538
],
[
13.0986036,
8.1743466,
18.525786
],
[
13.6013988,
22.9268064,
3.0880464
],
[
11.0614944,
25.2711132,
-2.2513998
],
[
19.0150218,
22.5060372,
9.0750144
],
[
13.9151994,
19.787052,
30.5255946
],
[
9.3004464,
17.9056062,
22.8806226
],
[
9.0200886,
18.1529676,
11.0738076
],
[
3.3054804,
1.6927488,
8.3660196
],
[
15.2350182,
1.2090372,
3.7016604
],
[
11.5445178,
6.0353466,
3.8878092
],
[
11.6044656,
12.2731356,
17.8279326
],
[
16.4133468,
5.3490438,
22.2332682
],
[
18.2857344,
27.4293084,
15.4590738
],
[
-2.5866276,
6.0264558,
15.7231752
],
[
12.8150838,
25.4969172,
12.3389238
],
[
19.494474,
1.7129112,
17.8725726
],
[
10.7475078,
12.454281,
8.742279
],
[
13.1548686,
15.0275352,
12.0111732
],
[
8.4863802,
22.1803512,
21.0568554
],
[
20.0449224,
5.946885,
-1.6549164
],
[
22.7381652,
7.490871,
13.5342528
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8051271926272064506463133247583265734098318337931274139360233826895686649349641266617446757577556840810815583436938344932323958496887046985503459001148650 | 1 | CASTEP | PBEsol | null | [
[
-0.43449,
0.07059,
0.215
],
[
-0.03016,
0.24915,
0.2544
],
[
-0.14878,
0.01193,
-0.16192
],
[
0.18864,
0.56563,
-0.02413
],
[
-0.44886,
0.235,
-0.18051
],
[
-0.29563,
0.01079,
-0.16655
],
[
0.82343,
-0.39746,
-0.8019
],
[
-0.11122,
-0.51662,
-0.58503
],
[
0.47731,
0.51813,
0.03878
],
[
-0.12506,
0.03099,
-0.56782
],
[
0.52788,
0.21272,
0.14403
],
[
-0.31134,
0.58145,
-0.3005
],
[
-0.99927,
0.42714,
0.74496
],
[
-0.40055,
-0.50696,
0.60583
],
[
-0.22379,
-0.21157,
0.68524
],
[
-0.09256,
0.17384,
-0.43019
],
[
-0.38796,
0.85213,
0.27198
],
[
0.11881,
0.29372,
0.18729
],
[
1.2192,
0.0267,
0.13104
],
[
0.11163,
0.16408,
0.14634
],
[
0.40278,
-0.51946,
-0.20536
],
[
-0.45964,
-0.32354,
0.15799
],
[
-0.20317,
-0.22189,
-0.11448
],
[
0.15514,
0.60596,
0.69857
],
[
-0.95407,
-0.42705,
-0.28953
],
[
-0.15441,
0.07939,
1.14359
],
[
0.07717,
-0.34435,
-0.17037
],
[
-0.34066,
0.21922,
0.25814
],
[
0.22051,
-0.29653,
0.1139
],
[
-0.25092,
0.1588,
-0.36943
],
[
0.13758,
-0.06904,
-0.86066
],
[
0.32347,
-0.62302,
-1.12836
],
[
-0.2988,
0.05596,
0.1253
],
[
0.03783,
-0.12532,
-0.34509
],
[
0.3534,
0.27218,
0.49247
],
[
-0.21874,
0.15231,
1.07857
],
[
0.16321,
-0.36171,
0.12752
],
[
0.62204,
0.09859,
1.20919
],
[
-0.14577,
-0.12857,
0.27477
],
[
-0.14711,
0.3507,
0.15524
],
[
0.28427,
-0.28565,
-0.06677
],
[
-0.6918,
0.17646,
0.92323
],
[
0.10675,
-0.13856,
-0.43349
],
[
0.32252,
-0.08324,
0.34239
],
[
-0.88424,
-0.60723,
0.39029
],
[
-0.31344,
0.34199,
0.18797
],
[
-0.14762,
-0.11713,
0.33724
],
[
0.04557,
-0.30574,
0.56556
],
[
0.02576,
0.13608,
0.08072
],
[
-0.05121,
-0.19912,
-0.88565
],
[
0.53234,
-0.10506,
-0.3244
],
[
-0.78328,
-0.09621,
1.09322
],
[
0.46948,
-0.06612,
-0.1085
],
[
-0.10682,
0.07281,
0.02943
],
[
0.42807,
0.32317,
0.34068
],
[
0.08997,
0.97886,
0.42863
],
[
-0.5137,
-0.46294,
0.18135
],
[
0.3593,
0.09737,
0.19663
],
[
-0.08702,
-0.09111,
-0.47111
],
[
-0.03811,
0.08577,
-0.27088
],
[
0.54676,
0.18965,
0.49953
],
[
0.10272,
-0.04061,
0.36325
],
[
0.087,
0.9798,
1.12686
],
[
-0.36497,
0.60352,
-0.05689
],
[
-0.53333,
0.08692,
-0.6079
],
[
-0.26548,
-0.37753,
0.02185
],
[
0.12347,
-0.78367,
-0.26885
],
[
-0.1983,
-0.20081,
-0.14303
],
[
0.56257,
-0.1856,
0.50635
],
[
0.28328,
-0.25336,
0.26733
],
[
0.43982,
0.08739,
0.01319
],
[
0.34794,
0.03258,
0.45379
],
[
-0.47717,
0.42884,
-0.12701
],
[
0.09789,
0.54172,
0.16389
],
[
0.72233,
0.84491,
0.80878
],
[
-0.07764,
-0.53306,
0.52564
],
[
-0.59694,
0.29257,
0.20582
],
[
0.11033,
0.84763,
0.50645
],
[
0.21356,
-0.1008,
-0.52354
],
[
-0.16907,
-1.00658,
0.94419
],
[
-0.45244,
-0.70357,
-0.54649
],
[
-0.04548,
-0.41114,
-0.27748
],
[
-0.44018,
-0.39814,
0.20459
],
[
0.10759,
-0.18784,
0.62241
],
[
0.18403,
0.33277,
0.7085
],
[
-0.33151,
-0.68295,
0.18438
],
[
-0.00538,
-0.17896,
-0.57443
],
[
-0.25267,
-0.06605,
0.02473
],
[
-0.24725,
-0.05926,
0.05375
],
[
0.44055,
0.09339,
0.29273
],
[
-0.13416,
0.40544,
-0.23289
],
[
0.08077,
-0.3837,
-0.05059
],
[
-0.36861,
0.80884,
0.22322
],
[
-0.13991,
0.00283,
-0.21885
],
[
0.27208,
-0.48631,
0.29698
],
[
0.6747,
-0.23182,
0.22186
],
[
0.35193,
0.90116,
0.51984
],
[
0.09736,
0.18146,
-0.12613
],
[
-0.49231,
0.77605,
0.33151
],
[
0.44361,
-0.19257,
0.1905
],
[
-0.17304,
0.36859,
-0.26452
],
[
-0.82622,
-0.64685,
0.09248
],
[
-0.52284,
-0.53832,
-0.28682
],
[
0.14831,
-0.09193,
-0.11538
],
[
0.5508,
0.27686,
0.11082
],
[
0.93847,
0.40861,
-0.24097
],
[
0.15949,
-0.0356,
-0.14908
],
[
0.05958,
0.03016,
-0.54775
],
[
-0.6563,
0.4349,
-0.8349
],
[
-0.67714,
-0.76685,
-0.44326
],
[
0.23337,
-0.01982,
0.19373
],
[
0.00529,
0.05247,
-0.21837
],
[
0.64084,
0.37533,
-0.34962
],
[
-0.92204,
-0.51331,
-0.26689
],
[
-0.35983,
-0.20295,
-0.09573
],
[
0.33358,
0.88383,
0.16698
],
[
0.0626,
0.46105,
-0.03879
],
[
-0.02382,
0.07981,
0.07833
],
[
-0.02728,
0.2681,
0.44616
],
[
-0.16638,
0.01446,
0.26607
],
[
-0.33231,
-0.53366,
-0.15583
],
[
-0.48423,
0.53049,
0.07241
],
[
-0.2384,
0.08381,
-0.23893
],
[
0.93788,
0.47016,
-1.25612
],
[
-0.05449,
0.15286,
0.05824
],
[
-0.31389,
0.04863,
0.02034
],
[
-0.31798,
0.22743,
-0.25273
],
[
0.27818,
0.14034,
-0.46553
],
[
0.60171,
0.27014,
-0.22926
],
[
-0.0654,
0.13861,
-0.05184
],
[
0.3816,
-0.68719,
0.09496
],
[
-0.877,
0.57448,
-0.28594
],
[
0.3502,
-0.23162,
0.05231
],
[
-0.33765,
-0.37598,
-0.59515
],
[
-0.14193,
-0.15874,
-0.22127
],
[
-0.01247,
-0.01328,
0.18886
],
[
0.25552,
-0.35973,
-0.09549
],
[
0.65429,
0.24695,
-0.44976
],
[
-0.36921,
-0.02664,
0.38459
],
[
0.41399,
0.08721,
0.06312
],
[
0.44211,
-0.0664,
0.60847
],
[
0.13277,
-0.399,
-0.08499
],
[
0.78735,
-0.17497,
-0.8972
],
[
0.67025,
-0.36385,
0.04789
],
[
-0.14572,
-0.70935,
-0.14646
],
[
-1.198,
-0.60705,
-0.52365
],
[
-0.08078,
-0.44816,
-0.18474
],
[
0.14962,
-0.56538,
0.41852
],
[
0.03657,
-0.07994,
-0.07919
],
[
0.26238,
0.55559,
-0.30481
],
[
-0.20393,
0.09893,
-0.35062
],
[
0.20499,
-0.12887,
0.05831
],
[
0.24863,
0.21165,
0.10559
],
[
0.2997,
0.15604,
0.35322
],
[
0.10952,
-0.02784,
0.50905
],
[
-0.57194,
-0.30457,
0.17249
],
[
0.17508,
-0.16128,
-0.45722
],
[
-0.28235,
-0.03716,
0.16677
],
[
0.30236,
0.3988,
0.11651
],
[
-0.04513,
0.03358,
-0.16109
],
[
0.12756,
0.50404,
-0.11562
],
[
-0.16932,
-0.01476,
0.19129
],
[
-0.3484,
-0.05471,
0.65019
],
[
-0.12924,
-0.95255,
-0.41894
],
[
0.07977,
-0.3976,
-0.16557
],
[
-0.24607,
0.1242,
-0.2435
],
[
-0.00533,
0.14054,
-0.15483
],
[
0.1584,
-0.26017,
-0.42491
],
[
-0.26904,
0.80498,
-0.03764
],
[
0.41715,
-0.61671,
0.1082
],
[
0.65442,
-0.27763,
-0.28235
],
[
0.25438,
0.37033,
-0.02063
],
[
-0.22985,
-0.18747,
0.044
],
[
0.16707,
0.08499,
-0.40809
],
[
-0.63848,
0.21403,
0.11699
],
[
0.00661,
0.58016,
-0.328
],
[
-0.08357,
-0.63405,
-0.02146
],
[
0.28534,
-0.84166,
-0.47536
],
[
0.11991,
-0.62092,
0.12697
],
[
-0.81929,
0.12117,
0.03938
],
[
0.19008,
0.20999,
-0.52167
],
[
-0.63082,
-0.48594,
-0.1221
],
[
0.30029,
0.59837,
-0.04761
],
[
0.14462,
-0.5073,
-0.50177
],
[
0.51025,
-0.26509,
-0.1342
],
[
-0.49247,
0.09184,
0.45878
],
[
-0.16057,
0.40477,
-0.40732
],
[
0.84378,
0.45193,
-0.49646
],
[
0.23087,
0.11389,
-0.01305
],
[
0.58476,
0.84675,
-0.32187
],
[
-0.29666,
-0.11634,
-0.52766
],
[
0.11212,
0.37149,
-0.23957
],
[
0.58443,
-0.31773,
0.1931
],
[
-0.05158,
-0.32901,
-0.26416
],
[
-0.50788,
0.3389,
-0.58928
],
[
0.8916,
-0.29039,
-0.31107
],
[
0.30919,
-0.17064,
0.016
],
[
-0.81472,
0.1932,
0.52082
]
]
| null | [
[
-0.6183369946338215,
0.03891742224383516,
0.015207194314902712
],
[
0.03891742224383516,
-0.51701201842928,
0.032332835453159486
],
[
0.015207194314902712,
0.032332835453159486,
-0.517761799488819
]
]
| true | null | null | -279,006.559998 | null | 0.642224 | 1.636614 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:25:32 | 2943812122408112341741790886806080428450536547730481713242940745724861835364597676358640522032344685729845891626931036920208305388096119644987558576629188 | PO_2943812122408112341741790 | {"config-type": "aimd", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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], "sub-config": "disorder", "hash": "1327114628570428270099667185297621796840436039773872287157963464024359376452371287625914648664200187147708300661621211182762834272342658830957026565365759", "id": "MD_1327114628570428270099667"} | MD_1327114628570428270099667 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 13313955779348508229890312718957144491196610907688203416416576026528689697716695500123061988706841912847280312015330976157533403992132800293660378898908082 | CO_1331395577934850822989031 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge64Sb64Te160 | Ge2Sb2Te5 | A5B2C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
]
| 3 | 288 | [
[
16.932199,
0,
0
],
[
0,
14.663714,
0
],
[
0,
0,
34.186916
]
]
| [
[
3.07622498,
3.99829624,
4.89611336
],
[
2.1380965,
8.4050649,
1.20026843
],
[
2.0285113,
4.88367663,
14.166511
],
[
1.87850895,
0.46415054,
27.78480061
],
[
3.46102614,
0.69605718,
30.81529978
],
[
3.90813778,
3.39070525,
21.81928633
],
[
0.73661839,
4.93555685,
33.72918738
],
[
1.86946716,
7.06760221,
10.62149875
],
[
4.09909912,
8.64569645,
14.19871507
],
[
5.67028867,
0.47897555,
32.90651344
],
[
1.69696192,
9.11433408,
17.91640544
],
[
4.23912841,
13.28529556,
18.35280142
],
[
8.22601785,
1.59108629,
7.48621668
],
[
5.24620481,
3.13035101,
2.07449625
],
[
8.35478722,
3.74320627,
4.75013523
],
[
7.78386734,
3.65573722,
10.5124083
],
[
5.85650899,
14.27629868,
27.56798719
],
[
6.91527939,
7.73559304,
4.89594243
],
[
6.22713789,
9.92539877,
0.23445387
],
[
6.81605671,
0.15457021,
0.81641774
],
[
5.88161944,
12.14359345,
14.31108747
],
[
6.9589306,
8.30505837,
18.76191625
],
[
7.54439525,
11.22039534,
22.32009047
],
[
9.33917448,
12.90000647,
18.43160227
],
[
10.25569748,
-0.04585343,
5.18071944
],
[
10.44259509,
14.09070005,
10.99509336
],
[
13.07389268,
3.95461304,
4.42525697
],
[
12.55810403,
3.91968407,
11.3607908
],
[
10.64740697,
0.07167623,
21.93610303
],
[
9.96165291,
1.7726084,
17.15478933
],
[
12.25410333,
0.80874782,
32.14951255
],
[
13.01859212,
6.49662651,
26.32071175
],
[
12.87019832,
5.47550413,
18.52968453
],
[
9.19797687,
4.50542613,
33.11460919
],
[
11.14219969,
9.75672207,
1.25883062
],
[
12.61950019,
8.30406124,
14.45641605
],
[
12.74400265,
10.78989803,
4.81816719
],
[
12.24150578,
10.85369985,
10.51948499
],
[
13.12849902,
12.84400575,
1.33185387
],
[
12.90429977,
13.41659445,
17.51269215
],
[
10.42310613,
12.52090547,
30.63899786
],
[
14.38959227,
2.6165638,
1.43362832
],
[
16.43479872,
6.61056357,
0.91173086
],
[
15.0250069,
14.18940151,
21.94290622
],
[
14.80910443,
2.12502144,
18.282308
],
[
0.14903722,
3.41598549,
21.53358628
],
[
0.47686152,
2.56279196,
29.11850058
],
[
13.86989229,
4.88350066,
31.82559152
],
[
14.25569244,
7.50912664,
10.90579714
],
[
15.59780626,
10.58020692,
2.01384866
],
[
16.23179859,
11.20169911,
5.90312316
],
[
14.41570172,
6.87360127,
21.18778562
],
[
13.42860532,
8.05055495,
28.84168912
],
[
16.76839691,
11.17020145,
21.36309613
],
[
16.50120681,
10.51180069,
25.65758814
],
[
16.29449852,
13.62169582,
18.16309823
],
[
15.1683041,
12.49739954,
31.89239276
],
[
4.31408725,
0.89513176,
20.44449369
],
[
3.39886803,
8.07891457,
8.79143894
],
[
2.28078414,
12.41710104,
9.00250896
],
[
8.28265606,
8.1807394,
25.95101444
],
[
11.99780064,
12.80719983,
12.85240014
],
[
15.66919241,
3.58734566,
33.46608488
],
[
15.21019436,
12.48540462,
3.65246173
],
[
1.1990706,
0.51721852,
5.33059488
],
[
1.95714209,
0.56987592,
9.98603235
],
[
1.48412417,
2.60930526,
0.90841473
],
[
4.04977563,
0.79150329,
14.46349274
],
[
2.15047393,
14.19950481,
21.86219091
],
[
3.50249309,
2.64655109,
27.92281319
],
[
4.27812326,
5.96672388,
17.79299068
],
[
3.33596491,
10.77719925,
0.66476458
],
[
3.5621283,
10.06659567,
4.79666362
],
[
3.68329511,
10.19270361,
10.5312111
],
[
1.7330783,
11.77349597,
14.71739896
],
[
2.29421137,
6.24606763,
28.57879174
],
[
3.44331506,
10.72219566,
21.99740017
],
[
1.47574274,
11.34040318,
30.8162912
],
[
5.95964301,
-0.06113302,
4.88835293
],
[
8.3795421,
1.28699019,
14.20589433
],
[
8.37126225,
6.03147884,
1.2262163
],
[
6.42148567,
4.43483501,
14.03219061
],
[
6.76959475,
14.49310169,
22.09780714
],
[
5.42226581,
1.73284041,
18.08450251
],
[
8.16985375,
3.48408378,
21.85880641
],
[
8.74102762,
3.18860995,
28.21278662
],
[
8.60352123,
5.8714244,
18.86840849
],
[
6.21733415,
4.50573406,
31.69571543
],
[
6.05542846,
6.85999335,
10.59979005
],
[
7.67648333,
9.3908624,
14.93910111
],
[
8.17276608,
11.26379994,
4.28091981
],
[
8.34842072,
10.87390644,
10.46369194
],
[
5.89242218,
7.12653568,
21.48278452
],
[
6.31945224,
6.86597614,
27.87238749
],
[
7.97022312,
10.72530437,
27.59649908
],
[
4.70042924,
12.64529776,
32.01529472
],
[
10.12120502,
1.71201794,
1.21736189
],
[
12.60790163,
1.00820366,
14.47258646
],
[
12.14490758,
6.76489916,
0.67567021
],
[
9.79917153,
5.03852545,
14.49788478
],
[
10.35270204,
14.48820401,
28.92120789
],
[
12.53849655,
2.99569412,
21.79621016
],
[
10.67400745,
7.4616602,
4.30177383
],
[
10.58209948,
6.9663346,
10.72840123
],
[
9.90882445,
11.66530709,
14.58670238
],
[
10.10830268,
6.66826529,
22.24699884
],
[
10.68269367,
7.57848601,
27.6682916
],
[
12.6660976,
11.15119728,
21.95049572
],
[
13.65879856,
10.79170166,
27.94178693
],
[
14.43190583,
0.10832086,
5.18307833
],
[
14.38559627,
14.45270316,
11.17730963
],
[
0.21629191,
3.4036973,
5.23507663
],
[
16.51539599,
3.56140555,
10.82258619
],
[
14.72190361,
4.58255726,
15.00809031
],
[
14.61230148,
14.88139683,
27.72401628
],
[
16.83299325,
1.78435404,
31.9359127
],
[
0.08058034,
6.02653717,
17.92160185
],
[
15.45059772,
7.70098667,
4.4301457
],
[
16.46490417,
8.50869337,
14.44069007
],
[
16.77339191,
10.9764058,
10.37969469
],
[
16.90949292,
13.546295,
1.04345305
],
[
14.07529679,
12.07090542,
14.78799495
],
[
14.45689776,
9.36710718,
18.20501139
],
[
0.88225223,
8.4229693,
32.16178566
],
[
2.36627481,
4.04164218,
25.76500343
],
[
8.27032942,
1.29622833,
31.90408468
],
[
10.64730538,
13.99720421,
16.08350813
],
[
16.19459855,
4.20633035,
26.96640003
],
[
2.30088266,
6.82010805,
5.68860026
],
[
1.82615459,
6.83136978,
22.43998398
],
[
10.98310475,
2.76497525,
30.46030285
],
[
7.34322379,
9.04811275,
32.15611063
],
[
10.10730368,
8.94493886,
18.18398643
],
[
12.58429814,
8.92603733,
31.54611349
],
[
0.30191804,
0.95102984,
14.57299343
],
[
3.88091081,
3.00594406,
10.13700177
],
[
2.60639032,
2.09221871,
19.03698417
],
[
3.61162111,
9.47950455,
31.82839485
],
[
3.77953773,
10.22870303,
27.77040792
],
[
1.52449054,
14.01119339,
32.54751663
],
[
2.46768175,
2.31144124,
7.15754367
],
[
4.70960649,
0.21168538,
8.16178433
],
[
2.11340935,
2.49683457,
12.59018649
],
[
3.13408231,
1.19028299,
3.41421311
],
[
4.26935238,
2.96163032,
33.64669435
],
[
4.78825656,
6.5028146,
5.9427458
],
[
1.62916539,
4.87792845,
9.26020994
],
[
4.17666553,
6.27203707,
12.62799722
],
[
2.46326245,
4.81037272,
2.22071369
],
[
1.75058619,
14.11020279,
16.55070652
],
[
1.91547194,
1.97697659,
23.31058798
],
[
3.92989566,
0.64030574,
25.77269549
],
[
1.92070399,
3.6251927,
31.30971096
],
[
4.60562586,
3.45475635,
15.7149048
],
[
4.09109019,
5.58403027,
23.89511587
],
[
4.55086713,
5.81907495,
29.93908913
],
[
2.16759239,
4.82186907,
19.90628907
],
[
3.00431393,
6.37396455,
33.57090196
],
[
1.69205158,
9.35952604,
7.00807847
],
[
1.7500105,
9.46218671,
12.74638651
],
[
4.38469452,
7.76392333,
2.47578227
],
[
3.81074377,
13.99650035,
0.46159174
],
[
3.07405766,
12.66299686,
6.31254567
],
[
4.01064532,
12.99850264,
12.56208484
],
[
2.09967734,
11.97650043,
3.07070298
],
[
2.31131289,
7.45343385,
15.83059332
],
[
1.42872202,
9.02092622,
24.31588843
],
[
4.14962481,
7.72261565,
26.44761358
],
[
1.25596279,
8.79485575,
28.15911316
],
[
4.02446199,
8.34030994,
19.66301498
],
[
4.02295502,
10.78219958,
16.7234872
],
[
4.49085941,
12.81800698,
23.36788525
],
[
2.38046399,
12.03299972,
25.66671605
],
[
3.85620673,
13.12770462,
29.11470583
],
[
1.64486154,
12.11530714,
19.38439161
],
[
5.45132147,
3.20069285,
5.78216985
],
[
8.05954047,
0.36918833,
9.8724976
],
[
5.99650441,
1.67826207,
12.35959574
],
[
8.24220503,
1.37227435,
3.13664954
],
[
7.36618385,
3.17601382,
0.11326125
],
[
8.56391681,
6.4499959,
6.39958555
],
[
5.60530289,
4.68020293,
8.69407461
],
[
8.39305399,
6.87971604,
12.73609625
],
[
6.45995563,
5.38441313,
3.22868072
],
[
6.3445119,
14.11070135,
15.93978633
],
[
6.09901194,
2.32522513,
23.26470914
],
[
8.27207343,
0.77065149,
25.95911674
],
[
6.13641517,
1.99678726,
29.64009036
],
[
8.08194177,
0.54937605,
19.43861206
],
[
8.22767721,
4.02718376,
16.71630794
],
[
8.0635026,
5.85070458,
24.29260715
],
[
6.31686162,
4.40732588,
26.54689239
],
[
8.51288317,
5.56572996,
30.1622955
],
[
6.09599801,
4.12889128,
19.23359313
],
[
5.8549343,
6.60538728,
33.45288873
],
[
6.30590648,
9.98238196,
6.70196883
],
[
8.77250457,
8.37409514,
8.96237352
],
[
6.23489284,
9.93520879,
12.03899084
],
[
8.03436229,
9.04233525,
2.44255259
],
[
7.34667796,
12.62479789,
33.62378912
],
[
7.91465164,
13.76120639,
6.52108585
],
[
5.99936595,
11.96320044,
9.11703513
],
[
7.97633564,
13.10189649,
12.93738881
],
[
5.84223515,
12.5897956,
3.05217367
],
[
6.01594258,
7.18740475,
16.22220445
],
[
5.37570227,
9.44674582,
23.38829484
],
[
5.91577169,
9.76065194,
29.89191118
],
[
8.34269763,
8.58286243,
21.17069216
],
[
7.24415349,
11.11019753,
18.02419679
],
[
9.1745935,
13.42229864,
24.22351539
],
[
6.28853405,
12.09059879,
25.94988627
],
[
7.57815805,
13.26070451,
30.07481118
],
[
5.29244664,
11.53179397,
20.15790478
],
[
9.99558504,
14.22459442,
33.33159355
],
[
10.48700825,
2.17726825,
6.53394013
],
[
12.35469753,
0.8510673,
9.61031814
],
[
10.1977047,
2.69740485,
12.63698838
],
[
12.29900752,
1.35108528,
3.39773502
],
[
12.00780756,
3.33567233,
33.63920742
],
[
12.68900686,
6.28655415,
5.88934583
],
[
10.21780322,
4.60791082,
9.45483605
],
[
12.5491977,
6.20091806,
13.03061653
],
[
10.29890845,
4.31711471,
2.67081863
],
[
10.26109885,
2.69442812,
23.77809406
],
[
12.00299882,
1.38711403,
26.15709317
],
[
12.38429501,
3.59894465,
27.75980998
],
[
11.93940148,
0.9156023,
18.94898705
],
[
12.21040133,
3.6525112,
16.14928375
],
[
12.84999821,
5.49735306,
23.46008737
],
[
10.17860517,
4.93533689,
25.99388483
],
[
11.73919516,
6.19666558,
30.20561032
],
[
10.59349485,
3.85774454,
19.72109855
],
[
9.99912387,
7.57765017,
33.22000745
],
[
10.51149221,
9.70460723,
5.88199565
],
[
12.32699645,
8.81789244,
8.96196328
],
[
10.36560438,
9.73894964,
12.58909251
],
[
13.48820666,
9.02783283,
2.55448055
],
[
13.52310392,
10.8915029,
33.94459914
],
[
12.31339989,
13.37569735,
6.40235469
],
[
10.41220179,
12.27679863,
9.07980558
],
[
10.69830516,
11.95680706,
2.6766304
],
[
9.95293283,
7.5323393,
15.63699282
],
[
10.79900095,
8.97672979,
23.88229578
],
[
13.42379657,
9.43366578,
25.56210408
],
[
10.72360186,
10.35850622,
29.37838952
],
[
12.31480526,
8.19770532,
20.22491113
],
[
12.38419342,
10.39620663,
16.3082871
],
[
12.78570665,
13.76270209,
23.38969651
],
[
10.83039324,
12.03760412,
26.84568603
],
[
12.96549274,
13.40939457,
30.31610244
],
[
10.06390646,
11.94819946,
20.78588424
],
[
14.41329735,
0.04553083,
33.7651862
],
[
14.6753062,
2.76132398,
6.62422778
],
[
16.31270064,
1.29310496,
9.36270231
],
[
14.57020804,
2.52528218,
12.8827923
],
[
16.60549222,
1.65909659,
3.17418678
],
[
16.21320703,
6.03194808,
6.92158557
],
[
14.31849397,
4.99347852,
9.27275654
],
[
16.64110063,
5.88280345,
12.66809847
],
[
15.57850355,
4.86725327,
3.39927343
],
[
14.78760054,
14.72050656,
15.79288515
],
[
14.74510072,
2.40499573,
24.18269621
],
[
16.39290846,
1.37121856,
26.11288949
],
[
14.57379766,
2.60854275,
29.79099141
],
[
16.64680679,
1.16707033,
19.88290522
],
[
0.24282467,
3.26311628,
16.33618362
],
[
16.73229746,
5.32967349,
24.47078935
],
[
15.46990043,
6.22996688,
30.23959212
],
[
14.88279336,
4.30214306,
19.88068307
],
[
14.37630049,
7.15825329,
33.16390673
],
[
14.45330813,
9.26242293,
6.62005697
],
[
16.44649887,
8.30863632,
9.18821229
],
[
14.33810145,
9.72884635,
12.76720634
],
[
0.88133789,
9.11596175,
3.51137233
],
[
0.46390839,
11.10110603,
33.67089869
],
[
16.66439934,
13.63360276,
7.41165501
],
[
14.50510373,
12.19629484,
9.11956496
],
[
0.1343062,
13.39260462,
12.6128866
],
[
14.53229684,
7.0375416,
16.38298551
],
[
15.00279186,
9.08161934,
22.77658836
],
[
15.70100801,
7.17202252,
27.08160994
],
[
15.50850584,
9.985476,
30.56621391
],
[
16.63050108,
8.14041419,
20.26080739
],
[
16.61890252,
10.68210507,
16.52479284
],
[
-0.08972372,
12.71150443,
23.657004
],
[
14.62069985,
12.87919866,
25.67980964
],
[
17.11240839,
13.58650291,
29.42751612
],
[
14.56499292,
12.2488056,
20.01240526
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6009231504816242621562078351424758844260861581759141018188040102022654972495733631171087000225051414652291721014127528994158553551629800913034732135987879 | 1 | CASTEP | PBEsol | null | [
[
-0.17423,
-0.24975,
-0.61286
],
[
-0.39045,
-0.57313,
-0.40877
],
[
-0.28416,
-0.31199,
0.01277
],
[
-0.33206,
-0.66543,
0.02243
],
[
0.29148,
0.24892,
-0.12065
],
[
0.21993,
-0.32136,
0.25546
],
[
-0.08026,
0.07693,
-0.0428
],
[
-0.45872,
0.66851,
0.51176
],
[
0.56503,
0.31961,
-0.19107
],
[
-1.23589,
0.74838,
-1.26777
],
[
0.1271,
0.69425,
0.04686
],
[
-0.40828,
0.00249,
-0.37501
],
[
-1.49152,
0.3382,
0.46451
],
[
-0.42267,
-0.31847,
0.3753
],
[
0.01608,
0.26423,
0.11949
],
[
0.14079,
-0.11067,
0.06772
],
[
0.7114,
0.20761,
-0.07151
],
[
-0.14796,
1.07936,
-0.43406
],
[
-0.01713,
0.64976,
0.63722
],
[
0.14545,
-0.23033,
1.72804
],
[
-0.37071,
-1.29556,
-0.25643
],
[
0.05579,
0.3116,
-0.55031
],
[
-0.16978,
-0.17412,
-0.20366
],
[
-0.22409,
0.27102,
-0.24897
],
[
-0.01924,
-0.02218,
-1.09542
],
[
0.14756,
0.72342,
0.16463
],
[
0.30901,
0.10005,
0.17256
],
[
0.09351,
-0.34461,
-0.77353
],
[
-0.44419,
-0.06354,
0.01059
],
[
-0.04341,
0.25508,
0.58745
],
[
-0.0789,
0.1956,
-0.23026
],
[
0.07233,
0.35196,
-0.23621
],
[
-0.97743,
0.01064,
-0.44042
],
[
1.49273,
0.81221,
-1.02343
],
[
-0.21677,
-0.1058,
-0.27358
],
[
-0.37688,
1.17224,
0.50144
],
[
0.22714,
0.64233,
-0.13581
],
[
0.17431,
0.79245,
0.84276
],
[
0.22856,
0.87711,
1.23837
],
[
-0.1497,
-0.11352,
0.21946
],
[
-0.49313,
0.5607,
1.80959
],
[
-0.00063,
-0.02907,
-0.21559
],
[
0.02036,
0.4597,
0.34843
],
[
0.34524,
0.54918,
0.20997
],
[
-0.81082,
-0.00461,
-0.91819
],
[
0.27917,
0.08527,
0.85479
],
[
-0.08651,
0.14001,
-0.21032
],
[
-0.15683,
-0.74198,
-0.08566
],
[
0.14448,
-0.31782,
-0.70256
],
[
0.46104,
0.21626,
-0.38015
],
[
0.50877,
0.22741,
-0.56325
],
[
-0.24454,
-0.24424,
1.0743
],
[
0.61423,
-0.50428,
0.41
],
[
-0.13398,
-0.47889,
0.04357
],
[
0.22741,
0.21686,
0.21535
],
[
0.75622,
-0.37401,
-0.06195
],
[
0.04039,
-0.22411,
-0.19244
],
[
0.47561,
-0.95204,
1.15931
],
[
0.66921,
0.0493,
0.17867
],
[
-0.28901,
-0.28327,
0.16638
],
[
0.55557,
0.44491,
0.47067
],
[
0.39342,
0.27375,
0.49586
],
[
-1.0301,
0.16577,
0.24157
],
[
-0.1123,
-0.09118,
-0.42363
],
[
0.55689,
-1.29517,
0.84456
],
[
0.87572,
-0.8473,
0.07712
],
[
0.15464,
-0.55039,
-0.38149
],
[
0.3411,
-0.38296,
-0.64319
],
[
0.49293,
-0.34743,
-0.49417
],
[
0.9432,
-0.02489,
0.67059
],
[
-1.32758,
-0.70484,
0.64506
],
[
-0.13565,
-0.19202,
-0.17314
],
[
0.71001,
-0.00882,
0.43
],
[
0.11858,
0.77457,
-0.685
],
[
0.94627,
0.22986,
-0.60716
],
[
-1.32585,
-0.66263,
-1.16494
],
[
-2.37047,
-1.05794,
-0.27237
],
[
0.01709,
-0.18573,
-0.28245
],
[
-1.38724,
1.18053,
-0.26697
],
[
-0.45955,
-0.38442,
0.38113
],
[
0.25954,
0.43031,
-0.1517
],
[
0.52108,
0.17292,
-0.97897
],
[
0.01955,
-0.6465,
-0.14477
],
[
0.20833,
-1.08527,
-0.25911
],
[
0.69666,
0.45704,
-0.16531
],
[
-0.59075,
0.33782,
-0.00627
],
[
-0.01329,
0.58173,
0.28895
],
[
0.60836,
-1.18743,
-0.37798
],
[
0.57868,
0.61255,
-0.60907
],
[
-0.09043,
0.6002,
-0.26723
],
[
-0.03648,
-0.08068,
0.48495
],
[
0.26664,
-0.18019,
-0.1604
],
[
-0.26327,
-0.33618,
0.93431
],
[
1.4179,
0.27804,
0.43868
],
[
0.4094,
-0.213,
0.27983
],
[
0.33398,
0.04775,
-0.17534
],
[
1.18235,
0.62205,
-0.71755
],
[
-1.55959,
0.17023,
-1.17116
],
[
-0.0291,
-0.56566,
0.69587
],
[
0.73372,
-1.2952,
-0.42847
],
[
-0.40668,
0.41237,
-1.30719
],
[
0.08383,
0.15514,
0.67714
],
[
-0.14172,
-0.63094,
-0.07001
],
[
-0.01035,
1.1628,
0.24928
],
[
-0.15789,
0.16551,
-0.0638
],
[
1.06823,
-0.49163,
0.49847
],
[
-0.70573,
-0.37812,
-0.51793
],
[
-0.16656,
-0.79687,
0.55539
],
[
-0.07973,
0.84514,
0.62403
],
[
0.17423,
0.15969,
-0.21497
],
[
-0.15393,
-0.34624,
0.38875
],
[
-0.13734,
1.08345,
1.45757
],
[
-0.03657,
1.4226,
0.5806
],
[
0.48094,
-0.73427,
-0.9338
],
[
-1.13331,
-0.52924,
1.37954
],
[
-0.77552,
-0.52351,
-0.25272
],
[
0.13751,
0.01119,
0.38084
],
[
-0.02095,
-0.87666,
0.43597
],
[
0.20827,
-0.41924,
-0.38324
],
[
0.18975,
0.13378,
0.14803
],
[
-0.38231,
0.09294,
1.02358
],
[
0.15938,
-0.28263,
-1.11488
],
[
-0.15093,
-0.00724,
0.54736
],
[
-0.03655,
-0.4081,
-0.02813
],
[
-1.07362,
0.92393,
-0.23636
],
[
-0.01506,
0.06502,
-0.9528
],
[
-0.10213,
0.24643,
-0.12549
],
[
0.02187,
-0.10849,
1.05014
],
[
-3.12354,
-0.4679,
-0.45232
],
[
0.07009,
0.05209,
-0.22749
],
[
-0.51954,
-0.69845,
0.12352
],
[
0.87385,
-0.12099,
-0.01182
],
[
-0.4878,
-0.27394,
0.15708
],
[
-0.38738,
0.58726,
-0.59193
],
[
0.48627,
0.34408,
-1.28923
],
[
0.09245,
-0.21447,
0.32461
],
[
-0.94528,
0.24041,
-1.80964
],
[
-0.45162,
-0.20802,
0.42106
],
[
0.06083,
0.38268,
-0.32953
],
[
0.56395,
0.36026,
-0.32433
],
[
0.10837,
-0.75817,
0.7356
],
[
-0.18247,
-0.15504,
0.04429
],
[
-0.19028,
0.0176,
0.32571
],
[
1.00492,
0.4325,
-0.52001
],
[
-0.40716,
-0.38467,
-0.16307
],
[
2.31311,
-0.45879,
1.31311
],
[
-0.13069,
-0.31163,
-0.97709
],
[
-0.48735,
-0.50836,
0.27159
],
[
0.4021,
0.5332,
0.67046
],
[
0.30349,
0.29329,
0.42735
],
[
0.142,
0.6582,
0.01683
],
[
0.23643,
0.12834,
0.22867
],
[
0.37376,
0.22639,
-0.74204
],
[
-1.61612,
0.20414,
0.67548
],
[
0.02349,
-0.20792,
-0.42943
],
[
0.05024,
0.45271,
0.32724
],
[
-0.60557,
0.30231,
0.49586
],
[
-0.18693,
-0.01216,
-0.45938
],
[
-0.03266,
0.75315,
0.27367
],
[
0.01112,
0.09296,
-0.09223
],
[
0.09933,
0.64511,
0.04471
],
[
-0.16762,
-0.07318,
0.24048
],
[
0.59638,
0.32646,
0.28011
],
[
-0.30028,
0.22834,
0.56205
],
[
-0.20112,
0.70956,
-0.48455
],
[
-0.93932,
-0.64394,
0.45244
],
[
0.6596,
0.30637,
-0.00492
],
[
-0.54684,
-0.12187,
-0.72169
],
[
-0.85449,
0.89484,
0.19021
],
[
0.1216,
-0.13567,
-0.2022
],
[
-0.598,
0.11337,
-0.46165
],
[
-0.20601,
1.81363,
0.54771
],
[
-0.72427,
-0.7127,
0.36804
],
[
-0.38844,
0.24759,
0.1051
],
[
-0.05988,
0.24355,
0.16611
],
[
1.01853,
-0.44817,
-0.09297
],
[
-0.02866,
0.70249,
0.25372
],
[
0.07804,
0.33358,
0.47465
],
[
-1.56202,
-0.56264,
1.43557
],
[
0.03447,
-1.26527,
0.55488
],
[
0.65698,
-0.83917,
-0.16755
],
[
1.02468,
0.27936,
-0.05669
],
[
-0.76452,
-0.17615,
-0.19967
],
[
-0.12482,
-0.47483,
0.19106
],
[
-0.34242,
0.7555,
1.05269
],
[
-0.30027,
-0.27423,
0.9715
],
[
-0.06223,
0.28835,
0.44512
],
[
0.0032,
0.01091,
-0.13951
],
[
0.49065,
0.27598,
-0.3149
],
[
-0.29233,
-0.19534,
-0.79979
],
[
-0.40986,
0.17046,
-0.80013
],
[
-0.22076,
-0.55563,
-0.14447
],
[
-0.11354,
-0.01371,
-0.25444
],
[
0.29544,
0.99853,
1.44371
],
[
0.36119,
0.82681,
0.75847
],
[
0.00388,
-0.06631,
-0.68949
],
[
-0.86741,
0.16062,
-0.10263
],
[
-0.97652,
-0.94602,
1.2563
],
[
0.26235,
-0.07042,
-0.34385
],
[
-0.20961,
-1.59616,
-0.13548
],
[
1.1065,
-1.29865,
0.73939
],
[
-0.28009,
0.08819,
-0.36247
],
[
0.65742,
0.33716,
-0.5106
],
[
0.12676,
-0.6692,
-0.69859
],
[
1.31245,
0.67916,
-1.36219
],
[
1.00633,
-0.96453,
0.47984
],
[
0.12153,
0.28488,
-0.8549
],
[
-0.34689,
1.25168,
0.08181
],
[
0.60558,
-0.4678,
-0.91853
],
[
-0.05232,
0.14798,
-0.36578
],
[
-0.39347,
-0.11494,
-0.04835
],
[
0.2487,
0.19275,
-0.30423
],
[
1.47447,
0.51572,
-0.1379
],
[
0.98796,
-0.4505,
-0.09201
],
[
1.15421,
0.994,
-0.02668
],
[
-0.43526,
0.6734,
-0.07336
],
[
0.19001,
-0.28315,
-0.31432
],
[
0.03169,
-0.57347,
-0.35213
],
[
0.00137,
0.4344,
0.40558
],
[
0.2603,
0.24802,
0.23266
],
[
-0.05278,
-0.82378,
-0.72595
],
[
0.0749,
-1.65705,
-0.7894
],
[
0.32006,
0.65507,
0.5383
],
[
-0.06346,
-0.75474,
-0.79263
],
[
0.50572,
-0.54707,
0.23924
],
[
0.15118,
0.67462,
0.0064
],
[
0.83598,
-0.17722,
0.72903
],
[
0.09505,
-0.07401,
0.68242
],
[
0.01989,
0.10154,
-0.59054
],
[
0.43819,
-0.07108,
0.76751
],
[
-0.06597,
-0.58285,
-0.08915
],
[
0.35361,
0.39132,
-0.07384
],
[
0.40617,
-0.05329,
-0.01764
],
[
-0.16453,
0.50263,
0.48828
],
[
0.46676,
-1.31339,
0.10106
],
[
0.62064,
-0.75303,
-0.66755
],
[
-0.55458,
-0.87899,
0.48258
],
[
0.20259,
-0.46949,
-0.93678
],
[
0.17535,
-0.84595,
0.60927
],
[
0.48071,
-0.11132,
-0.77468
],
[
0.04858,
0.81718,
0.06957
],
[
0.05899,
1.35371,
0.72613
],
[
-0.43198,
0.09374,
0.08942
],
[
-0.07422,
-0.82211,
-0.71023
],
[
0.48955,
-1.48428,
-0.26473
],
[
0.00038,
0.11419,
-0.56188
],
[
-0.32822,
0.50746,
0.77345
],
[
-0.53614,
0.10247,
-0.33822
],
[
-0.50925,
0.31524,
-0.23084
],
[
0.65005,
0.03495,
-0.0391
],
[
-0.01106,
0.1053,
0.38847
],
[
0.36099,
0.50259,
0.62067
],
[
-0.61344,
0.06315,
-0.1871
],
[
-0.80761,
-0.8985,
-0.84803
],
[
0.1204,
-0.38885,
-0.14117
],
[
-1.24318,
-1.05394,
-2.03702
],
[
0.49292,
0.04546,
-0.25242
],
[
-0.24539,
-0.11869,
0.69606
],
[
0.38815,
0.73371,
0.74784
],
[
-0.82593,
0.73844,
-1.57139
],
[
0.0985,
-0.3001,
1.72775
],
[
-0.7871,
0.35545,
-1.64036
],
[
2.06395,
-0.05693,
-0.27527
],
[
0.2745,
-0.27211,
0.15763
],
[
0.2595,
-0.76506,
0.59809
],
[
-0.28703,
1.07942,
0.37432
],
[
0.3061,
-0.1695,
-0.88386
],
[
0.90743,
0.58007,
-0.58028
],
[
-0.21788,
0.38473,
-0.15544
],
[
0.51694,
0.29534,
0.77668
],
[
-0.1692,
0.91551,
0.09474
],
[
0.17501,
-0.05201,
0.46848
],
[
0.38304,
0.34263,
-0.00225
],
[
-0.82804,
0.34633,
0.28199
],
[
-0.42521,
-0.45757,
0.39828
],
[
-0.61521,
-0.88952,
-0.31386
],
[
-0.15093,
-0.04372,
0.27822
],
[
0.03224,
-0.53488,
-0.13506
],
[
-0.13854,
0.76937,
0.83946
],
[
0.11219,
0.5345,
0.31016
],
[
-0.12105,
0.16533,
-0.02548
],
[
-0.02041,
0.11544,
-0.02527
],
[
0.56508,
0.00286,
-0.89956
],
[
-0.23236,
0.02032,
0.26929
],
[
0.35828,
0.4569,
-0.37809
],
[
-0.09373,
-0.87235,
1.07195
],
[
-0.96434,
0.30349,
-0.06331
],
[
-0.09269,
-0.35819,
-0.28549
]
]
| null | [
[
0.32545759615248665,
0.06563593644299219,
-0.06016861732771642
],
[
0.06563593644299219,
0.45215859979143713,
0.06239469645460868
],
[
-0.06016861732771642,
0.06239469645460868,
0.42878576097293974
]
]
| true | null | null | -405,840.69098 | null | 0.91038 | 3.190615 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:38:22 | 12158293567434883049272095741481274196762547681925660584707750653634756289338842372332519933438137212708103858766470695477103031628594577200685608170834061 | PO_1215829356743488304927209 | {"config-type": "iter_5", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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, 127.6, 127.6, 127.6, 127.6, 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": "1424011222083044196563749814336807509417795005552211298661899332056628242551145165187833824081264621203315765105539236248304796737696189030674117203833060", "id": "MD_1424011222083044196563749"} | MD_1424011222083044196563749 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 13350401408403823632936350770148070863574772115047379365195091964910062049345110559497110683087002319909581694464758327312012740570012930370502178100327757 | CO_1335040140840382363293635 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb48 | Sb | A | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
]
| [
"Sb"
]
| [
1
]
| 1 | 48 | [
[
8.740582,
0,
0
],
[
-3.934639,
7.868372,
0
],
[
0.441474,
1.899656,
24.582098
]
]
| [
[
4.96544767,
4.22614245,
23.32022516
],
[
4.6185254,
1.32471815,
15.14933244
],
[
0.07361891,
2.94946336,
5.28741262
],
[
0.40295663,
3.41050017,
11.15592146
],
[
4.45228934,
0.74150513,
9.30235753
],
[
-1.53120894,
8.45264879,
23.67641976
],
[
2.70658029,
4.50924475,
9.47617754
],
[
0.32957081,
5.65667542,
7.19535216
],
[
-1.71890642,
7.10699787,
11.0048153
],
[
2.23591039,
1.51240889,
1.13952773
],
[
6.62487875,
1.48681409,
1.25388365
],
[
6.87415238,
4.04576588,
3.0056777
],
[
0.12687435,
0.58081152,
9.47079406
],
[
2.73224339,
7.29518067,
11.19739146
],
[
7.15814993,
5.07229956,
15.12145635
],
[
6.87917397,
2.46814199,
13.49945577
],
[
0.58386053,
6.69906972,
19.10105219
],
[
4.46326168,
0.07156974,
2.64911437
],
[
0.50962429,
1.7903018,
21.74674965
],
[
0.19703437,
1.2899993,
15.14562055
],
[
2.78257602,
6.97199213,
5.23269287
],
[
0.11317028,
5.40780605,
1.10931634
],
[
4.94040321,
5.76724001,
6.91563247
],
[
4.93076662,
6.30487137,
13.32698777
],
[
2.60676758,
2.63004306,
19.12843665
],
[
2.47951858,
4.25524058,
3.08493039
],
[
4.77539463,
1.58956783,
21.75535339
],
[
6.91321573,
2.71122163,
19.35051132
],
[
2.49588147,
2.44213569,
13.53507523
],
[
4.60492195,
2.94795849,
5.2974667
],
[
4.87742243,
4.21251963,
17.68308303
],
[
0.10867062,
0.39024667,
2.93665117
],
[
2.77557933,
6.06011335,
21.73880963
],
[
6.71052371,
4.53131688,
9.69581859
],
[
4.99177703,
6.89058451,
19.30233041
],
[
6.72212342,
1.83391483,
6.77465413
],
[
7.18552219,
5.71534661,
21.45638591
],
[
2.99154411,
8.46371991,
23.52715726
],
[
2.23851881,
1.58121139,
6.95493924
],
[
-1.66393939,
6.96440083,
5.15176861
],
[
4.6004531,
5.00815686,
1.23293971
],
[
-1.40516623,
7.73311344,
17.63829445
],
[
4.63511792,
3.4625187,
11.28544454
],
[
0.35047025,
6.45529997,
13.49510474
],
[
0.41148576,
4.5787056,
23.42954175
],
[
0.68429935,
3.84711449,
17.43854032
],
[
2.60907735,
7.87887144,
17.3972424
],
[
2.55119462,
5.23808363,
15.11592537
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2138966521926234679662190914883323004619474043897240230261736348849398995591628260605101361636193996540783900708061900217372949113584188877746981931875420 | 1 | CASTEP | PBEsol | null | [
[
-0.18734,
0.60197,
-0.98995
],
[
0.1889,
-0.4691,
-0.25217
],
[
0.75462,
0.35675,
0.16784
],
[
-0.0681,
-0.34696,
-0.68115
],
[
0.01653,
-0.36858,
0.74082
],
[
0.25678,
0.06508,
-0.86597
],
[
-0.68434,
0.76471,
0.41206
],
[
0.2006,
0.35177,
-1.0992
],
[
0.19962,
0.42167,
-0.42285
],
[
0.18402,
-0.03165,
0.52826
],
[
0.32173,
0.26515,
0.31391
],
[
-0.39867,
0.02633,
-0.83726
],
[
-0.18128,
0.40812,
0.5366
],
[
-0.14641,
-0.21687,
-1.08766
],
[
-0.68907,
-0.17478,
-0.41511
],
[
0.0394,
0.16733,
0.51131
],
[
1.03456,
-1.14231,
0.54234
],
[
-0.47973,
0.07261,
-0.12815
],
[
-0.40896,
0.43394,
0.7815
],
[
0.32279,
-0.33167,
-0.37495
],
[
-0.36386,
-0.14362,
0.81294
],
[
0.60988,
-0.25264,
0.7716
],
[
-0.2267,
-0.25739,
-0.75002
],
[
-0.07647,
0.04872,
0.83822
],
[
0.48905,
-0.25624,
-0.33898
],
[
-0.20032,
-0.13185,
-0.92356
],
[
-0.12054,
0.3564,
0.68463
],
[
0.00852,
0.15272,
-0.76551
],
[
-0.56768,
0.5412,
0.55748
],
[
-0.68769,
0.64744,
0.27453
],
[
0.01002,
-0.18922,
0.73633
],
[
-0.08883,
-0.39734,
-0.39424
],
[
0.1483,
-0.54625,
1.13919
],
[
0.97803,
0.1994,
-0.41292
],
[
-0.32644,
-0.43566,
-0.58195
],
[
-0.0722,
-0.99,
0.35829
],
[
-0.34871,
-0.32869,
1.06358
],
[
0.18187,
-0.23722,
-0.79716
],
[
0.3705,
-0.03839,
-0.64776
],
[
0.11453,
-0.08838,
1.03667
],
[
0.14148,
0.44929,
0.61601
],
[
-1.2419,
1.16026,
-0.55914
],
[
-0.15343,
-0.52815,
0.06872
],
[
0.62204,
0.27308,
0.44314
],
[
0.42201,
-0.13879,
-1.0306
],
[
-0.79439,
0.231,
0.34609
],
[
0.70876,
0.37885,
0.5984
],
[
0.18851,
-0.33207,
-0.52419
]
]
| null | [
[
-0.24887714037735154,
-0.07548217364567768,
0.025852323075605185
],
[
-0.07548217364567768,
-0.43633774983106616,
-0.12290142479090517
],
[
0.025852323075605185,
-0.12290142479090517,
-0.4115169959135528
]
]
| true | null | null | -114,353.395472 | null | 0.886238 | 1.789178 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:38:22 | 5323763003977799275269493943850487838765130859103037131322747330895219310309359416251920962500295566365708862439595816902172057795711078408196379561919907 | PO_5323763003977799275269493 | {"config-type": "cryst", "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], "sub-config": "spc_ele_cryst", "hash": "2715333019700714844145994706090996120496929084575008822287006054578880522607264016889143281893607225757542324686604781612875117960083345583094603658552292", "id": "MD_2715333019700714844145994"} | MD_2715333019700714844145994 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 13360239146960809385404500027294070587270269143836953072339794795389112393090125165661188189394114967125571950632253476587816997774768657219037004911399224 | CO_1336023914696080938540450 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
GeTe | GeTe | AB | [
32,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
8.8,
10,
10
],
[
11.2,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5355182886461801467415162993712919118167493292234713516978759700352708743976404462253643883543215139772788580511462239575800447876110472350289243162501042 | 1 | CASTEP | PBEsol | null | [
[
0.80102,
0,
0
],
[
-0.80102,
0,
0
]
]
| null | []
| null | null | null | -3,104.262286 | null | 0.80102 | 0.80102 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:27:33 | 5288212776560926154937927039043702519879393971017950985381517830434202637443397043196631718502215236287896872500738958790750883884507084949054500830837667 | PO_5288212776560926154937927 | {"config-type": "dimer", "masses": [72.63, 127.6], "sub-config": "dimer", "hash": "807594828288789545437278021553428837212676628101887119530568882245764563713766611640257142995090963270193165946211510593315120100525733532760053725978816", "id": "MD_8075948282887895454372780"} | MD_8075948282887895454372780 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 13393467092997558041660317299260788517258544208571740215111885426297383297183341428713083453315645180409415422329475390872435377351313890259874822826266172 | CO_1339346709299755804166031 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge144Te144 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 288 | [
[
17.153218,
0,
0
],
[
0,
14.855129,
0
],
[
0,
0,
31.512497
]
]
| [
[
11.75559774,
2.65730033,
10.81628645
],
[
11.52130193,
13.92069682,
8.01539269
],
[
0.3963251,
5.18638604,
1.37671797
],
[
2.79494534,
1.33295073,
1.58526767
],
[
15.22560797,
14.31869544,
19.33320052
],
[
0.70798192,
2.71379439,
8.14345947
],
[
13.75060276,
9.88467711,
29.49541358
],
[
7.14793463,
13.46140594,
7.56841943
],
[
1.02305223,
2.58804572,
18.83300266
],
[
2.50665121,
4.4915968,
15.9030022
],
[
2.59272605,
11.05230511,
26.13980534
],
[
15.34900822,
6.40309538,
29.39110721
],
[
6.1278156,
3.20386509,
21.80450507
],
[
15.48340369,
1.33449566,
22.78769498
],
[
13.37000716,
12.70470053,
11.07799773
],
[
4.66929462,
2.51577552,
29.96079014
],
[
11.32030053,
13.87929558,
29.8388998
],
[
15.78830214,
4.08590323,
4.66066679
],
[
9.72223812,
13.27420161,
19.10111098
],
[
0.75137956,
12.34890533,
1.58340844
],
[
2.97213808,
8.76569967,
1.52290444
],
[
15.73850635,
13.79839454,
8.16315479
],
[
3.34237314,
0.98450882,
11.21041325
],
[
15.96990326,
1.63544572,
10.39641394
],
[
0.70695273,
10.08449345,
8.0302981
],
[
8.95193856,
8.62420456,
17.76019121
],
[
6.820514,
6.57468698,
11.30658939
],
[
10.30570483,
5.34864862,
11.20240907
],
[
7.04654195,
6.0745445,
29.70100111
],
[
6.98271483,
13.7363001,
29.81101124
],
[
4.724082,
9.93350592,
29.74650516
],
[
0.87989147,
13.87770608,
12.67760359
],
[
7.01962856,
1.00527629,
22.99949047
],
[
8.76937686,
7.56301357,
26.08160175
],
[
6.7149874,
5.96494335,
3.01514723
],
[
0.03286557,
6.99061574,
20.91421401
],
[
4.7195364,
5.20131545,
1.48187517
],
[
7.20176142,
1.16274066,
1.62686417
],
[
0.65523577,
0.06409988,
4.54734785
],
[
12.94210298,
9.8420726,
8.40151531
],
[
11.57519735,
3.51641701,
21.77828668
],
[
2.49500417,
13.44509501,
29.35679011
],
[
12.72520054,
10.40970194,
16.27358916
],
[
13.93589182,
2.96615332,
8.18348035
],
[
8.45207664,
10.84849274,
14.71479199
],
[
16.77150744,
6.41649471,
16.1902071
],
[
7.29214173,
13.7648071,
12.15380287
],
[
2.71429091,
3.63958088,
26.01851374
],
[
13.34230471,
4.44899229,
16.6352896
],
[
8.65918459,
14.67030148,
26.56040263
],
[
0.30458969,
9.70484092,
29.65259791
],
[
4.44280353,
5.56020051,
19.02368478
],
[
2.82664449,
10.86759643,
4.39838828
],
[
8.86198709,
14.70050196,
5.17876376
],
[
4.62553677,
12.18099781,
1.25309444
],
[
6.8191589,
8.96484752,
1.30058378
],
[
0.5932612,
5.01782489,
6.24212146
],
[
5.70757891,
12.90980529,
15.19888697
],
[
0.18496315,
12.45840249,
22.82661291
],
[
0.57749739,
7.39682924,
5.12456226
],
[
8.82172849,
5.62583047,
18.93289727
],
[
5.27912583,
12.09200073,
11.17489866
],
[
9.19316427,
2.43598862,
29.60391111
],
[
10.68389898,
13.74259868,
12.00288952
],
[
7.79860764,
9.03609272,
11.38499248
],
[
2.61020518,
6.22015447,
29.5221992
],
[
14.68910677,
5.96939989,
20.08871264
],
[
6.73366726,
6.32128819,
16.18358947
],
[
0.60298707,
10.76380365,
14.60459278
],
[
0.82239388,
4.51763785,
11.2504026
],
[
8.9606867,
5.18894113,
1.59862897
],
[
11.34860334,
1.33207427,
1.53825103
],
[
13.04040807,
8.19704533,
10.58019482
],
[
2.58281149,
3.91334605,
4.39564669
],
[
5.07565436,
14.85300472,
4.88213662
],
[
2.54174669,
0.9686584,
22.78498491
],
[
15.59990834,
3.47966542,
26.30370183
],
[
6.59565247,
5.99701558,
7.94754628
],
[
16.16370031,
1.32194307,
15.20178612
],
[
5.04323478,
2.3094972,
7.61357684
],
[
13.48599722,
2.36392639,
29.60050776
],
[
0.54819969,
2.24266397,
29.50351229
],
[
15.54450345,
11.25380008,
26.34640127
],
[
0.34865631,
4.77620622,
22.31289619
],
[
7.25879587,
12.70169979,
18.45189052
],
[
13.33139526,
7.84037368,
4.75384925
],
[
10.16590611,
10.31810521,
12.50040882
],
[
9.10317849,
12.18319637,
1.7431768
],
[
11.32740196,
8.75400868,
1.52167546
],
[
4.94700522,
9.67447704,
7.61606632
],
[
4.09330672,
12.66420544,
19.22898869
],
[
7.02237307,
1.2084796,
6.26027265
],
[
2.77389834,
6.08048655,
7.69371312
],
[
13.34300799,
5.66253749,
13.31169806
],
[
9.31380285,
7.30208323,
4.7043116
],
[
16.02299247,
11.70059779,
17.94598889
],
[
8.29488455,
2.41744942,
11.23429972
],
[
4.47685267,
12.06980717,
22.83978514
],
[
10.98840291,
1.1953031,
22.70900828
],
[
11.39519148,
7.9147236,
15.5303039
],
[
15.28020667,
11.72130584,
13.48889283
],
[
15.65819498,
8.61279582,
22.96318808
],
[
2.21384577,
8.51742589,
22.73330441
],
[
0.75285474,
7.27837444,
26.32270387
],
[
11.46920761,
10.93380574,
4.79056131
],
[
13.54040722,
4.91135818,
1.24710707
],
[
15.73759722,
1.33819459,
1.54064598
],
[
13.51960037,
15.18580417,
5.07795528
],
[
7.42984776,
3.91772832,
4.77934286
],
[
5.0718978,
7.69455573,
4.56950114
],
[
0.45684165,
14.72880098,
25.99450121
],
[
4.86177088,
14.58980154,
26.33590761
],
[
1.22863355,
8.1687166,
15.33700624
],
[
13.13159458,
12.09079746,
23.07061418
],
[
9.33292869,
9.74995595,
29.75400513
],
[
2.41426397,
13.95649768,
16.18900962
],
[
6.65896499,
3.29461508,
26.18218964
],
[
10.95490268,
3.70136336,
26.4122939
],
[
1.22340181,
5.6151942,
13.61799953
],
[
13.58330742,
7.31465066,
26.18480518
],
[
6.9330048,
11.0087053,
4.52175971
],
[
11.7044983,
3.73894684,
4.66643358
],
[
13.48249796,
12.66370037,
1.6203726
],
[
15.41139448,
8.79717768,
1.6266751
],
[
15.76989673,
11.169007,
4.78120209
],
[
3.91076217,
9.65813639,
18.08719639
],
[
5.06556827,
7.18012262,
25.9506043
],
[
15.76600295,
5.9120888,
7.95980464
],
[
15.34250715,
5.01782489,
10.61479554
],
[
7.14659667,
5.7872463,
24.91188938
],
[
12.39839743,
0.85207534,
18.21970644
],
[
13.22559421,
5.11818615,
23.06330328
],
[
15.78380799,
13.58529772,
29.7176082
],
[
9.1999741,
2.69088778,
19.14989233
],
[
10.97320516,
11.3302,
26.37769318
],
[
6.61165642,
10.88900267,
26.01570912
],
[
3.79604145,
1.56336863,
19.11151011
],
[
13.25489191,
14.73459448,
26.20169588
],
[
4.31906022,
7.2950716,
13.36391427
],
[
12.38290807,
12.12199324,
19.33789588
],
[
13.36280281,
9.94189907,
3.06862393
],
[
4.82180389,
9.81800729,
3.03440136
],
[
0.8064757,
2.30376312,
3.2632136
],
[
2.88326726,
13.55230448,
8.06247236
],
[
13.71080729,
5.0345072,
6.07343506
],
[
2.80024569,
6.35306331,
24.74960002
],
[
13.38609688,
14.75179672,
21.41790976
],
[
14.54860477,
6.68853669,
17.52510798
],
[
7.15174264,
10.81289985,
9.38013591
],
[
3.53098993,
13.79010538,
12.97281266
],
[
0.48301747,
14.63209409,
31.40598476
],
[
9.07616217,
13.65550306,
14.20148492
],
[
11.30059148,
6.10223446,
2.94370839
],
[
3.61598412,
7.54854467,
16.08728728
],
[
2.33697157,
3.64467619,
31.2963843
],
[
4.84008922,
4.93234848,
6.0132777
],
[
8.86891699,
6.91149732,
9.53300303
],
[
3.34398554,
11.34009352,
15.66940006
],
[
12.98160684,
9.92885627,
24.80660613
],
[
1.00065013,
9.75163458,
17.87269082
],
[
4.52731744,
14.68930119,
21.11901373
],
[
6.88856082,
13.4312946,
24.59660685
],
[
8.61489498,
8.15302958,
15.03061023
],
[
15.48180844,
1.04716775,
27.97269821
],
[
15.48400405,
5.82658268,
24.56238427
],
[
12.20710474,
3.33901706,
19.22608954
],
[
2.69384427,
8.75744021,
27.97629064
],
[
0.60439364,
7.40712384,
31.33341148
],
[
2.60907307,
1.38839007,
6.58179466
],
[
8.92620874,
12.00860404,
6.12158615
],
[
10.66209724,
1.46033346,
12.95620558
],
[
2.49303155,
11.07709832,
31.30070151
],
[
0.33707789,
9.56652481,
3.19993651
],
[
12.88760721,
0.37122967,
9.69882179
],
[
0.78295864,
2.13610813,
12.323088
],
[
5.04067895,
14.79059832,
9.30252063
],
[
3.78477179,
4.6046889,
13.4166977
],
[
8.9513382,
14.41789799,
9.90743452
],
[
9.05376007,
4.50416424,
21.68708951
],
[
6.19437008,
1.18408748,
12.72610133
],
[
6.69088713,
1.12851444,
28.06859074
],
[
15.6807,
8.58360549,
27.78828708
],
[
0.58125395,
9.68778723,
24.68430613
],
[
11.1532968,
5.07130336,
15.00420276
],
[
11.13180381,
8.49907981,
27.91490429
],
[
4.71987946,
14.87589647,
31.53531205
],
[
11.07569564,
10.75030033,
10.05201386
],
[
4.95268294,
12.21489721,
6.22463202
],
[
7.06343787,
8.38141233,
6.13888652
],
[
6.85924597,
3.65899653,
31.40091125
],
[
15.75919313,
13.42869495,
3.16829796
],
[
8.26948063,
4.88351967,
12.97328535
],
[
0.44392528,
12.20809356,
28.00638507
],
[
13.81600798,
9.62481634,
19.24020714
],
[
2.75410353,
0.99658604,
27.99500906
],
[
12.6332936,
11.54050407,
13.74190667
],
[
4.79945324,
2.20571926,
24.70321362
],
[
13.54160795,
2.38288153,
24.49119754
],
[
0.70818776,
2.26922494,
24.73368621
],
[
4.73629509,
4.93866191,
28.08781336
],
[
8.89166216,
2.41022983,
25.10361141
],
[
15.21660253,
11.41010574,
9.46260411
],
[
14.64210696,
8.7526123,
14.42219845
],
[
4.73049731,
7.42447463,
31.32578546
],
[
11.19979917,
1.07796244,
6.484295
],
[
13.5042997,
12.28599386,
6.54769814
],
[
0.65370914,
7.18600525,
9.24715317
],
[
7.1710057,
11.18040088,
31.38320122
],
[
9.19016245,
2.51498819,
8.37038097
],
[
15.15869327,
8.37194962,
6.61778193
],
[
0.86779845,
14.50389433,
9.8140945
],
[
6.17268842,
11.22640722,
20.36009826
],
[
11.10010467,
11.37809294,
21.57169075
],
[
0.63574972,
11.23729603,
11.93658723
],
[
5.95129183,
10.32339364,
13.08780177
],
[
11.28359264,
6.25255351,
29.61459384
],
[
4.10299829,
8.07238108,
20.31988832
],
[
3.12698018,
3.45772439,
21.5145901
],
[
13.63929553,
4.70663965,
27.94080757
],
[
16.03870481,
4.33628643,
14.65170397
],
[
11.21930238,
1.04538514,
27.99201537
],
[
9.06374324,
15.00479442,
31.49708739
],
[
2.93049007,
3.8334106,
9.38347623
],
[
6.51439767,
13.43370113,
2.95719574
],
[
0.3662212,
0.02344139,
21.36320407
],
[
11.48370208,
3.46535993,
31.22809671
],
[
4.79562808,
2.69418562,
3.43974661
],
[
15.8144951,
3.37278276,
20.85840538
],
[
2.48104145,
8.8864273,
6.24520968
],
[
6.10004454,
3.77489625,
10.03789626
],
[
5.20903778,
4.02434358,
16.53898741
],
[
6.75174675,
7.23562138,
18.88629029
],
[
5.33533693,
14.34629627,
17.29809195
],
[
4.61354667,
9.68361294,
24.10561063
],
[
11.16139311,
6.92185134,
18.33160732
],
[
9.23838015,
0.36736734,
21.129791
],
[
13.6778045,
13.34269861,
16.85871321
],
[
15.63150457,
11.03749454,
21.49590319
],
[
9.28246392,
7.47535345,
-0.07663839
],
[
15.47319752,
1.68749809,
17.92711291
],
[
15.20049566,
14.4359024,
12.49268826
],
[
11.10120247,
11.03890578,
31.37299118
],
[
15.78219559,
1.55968456,
6.40620703
],
[
0.45233036,
12.58330441,
6.60530298
],
[
8.46991598,
4.25814845,
16.66519496
],
[
13.87870299,
3.20269154,
12.42761495
],
[
2.62703249,
13.51680072,
24.74210004
],
[
13.51769636,
2.32325304,
3.17876011
],
[
13.3003994,
1.58391327,
15.50849725
],
[
8.87974067,
9.95550637,
24.75779327
],
[
6.48153211,
2.93127347,
19.1573923
],
[
11.28909882,
7.75782373,
12.62979914
],
[
8.93919372,
4.6985139,
28.08721463
],
[
1.40208689,
5.27508602,
18.39211131
],
[
15.59400764,
13.6929974,
24.58270983
],
[
13.70379163,
14.87450009,
31.39640496
],
[
11.14190706,
8.79692515,
6.45747786
],
[
9.1256149,
2.42670416,
3.25322414
],
[
15.37410338,
3.62793446,
31.19910522
],
[
9.23031814,
4.96149424,
6.38156425
],
[
15.48149968,
7.50044376,
11.96989594
],
[
10.1983943,
11.04930437,
17.23629595
],
[
4.86645371,
12.28559277,
28.17790759
],
[
12.62269291,
5.73981387,
9.61975693
],
[
4.59613615,
7.43424931,
9.22739483
],
[
11.06559239,
13.65320051,
24.56960064
],
[
6.17491833,
6.05706001,
22.39230768
],
[
0.53614098,
5.03960251,
27.81800336
],
[
11.18729447,
6.31102329,
24.75590252
],
[
6.72385562,
10.75579673,
16.87900726
],
[
12.99759364,
7.44053303,
21.62450569
],
[
13.43930616,
7.62203299,
31.28431501
],
[
11.27359231,
13.56779838,
3.13754176
],
[
8.90329204,
9.63156057,
3.21632301
],
[
1.96366609,
7.84023998,
12.38860248
],
[
15.76070261,
11.01050277,
31.41808556
],
[
2.80755296,
13.59560718,
3.10322465
],
[
2.9804917,
11.31929634,
9.55761429
],
[
1.655337,
1.83673271,
16.04881052
],
[
1.72377834,
13.94440561,
18.66009359
],
[
2.31316291,
6.29144423,
3.1434346
],
[
15.44379691,
6.18416049,
3.01316194
],
[
9.88318677,
0.56428693,
17.43510829
],
[
16.93619549,
13.03779708,
15.49078723
],
[
13.45330318,
12.33960602,
27.92549249
],
[
2.49816036,
10.94680398,
21.18008495
],
[
8.91787227,
12.33149512,
28.07290795
],
[
6.7466694,
8.86188663,
27.91301354
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7751257032224972939271677229603543529636764854903558174630250784030845078392778779187183450851550804653336894560960498540179509428411097063800174253877556 | 1 | CASTEP | PBEsol | null | [
[
-0.34732,
0.45506,
-0.29103
],
[
-0.7317,
-1.88533,
-0.02842
],
[
-0.11619,
-0.32543,
0.28529
],
[
-0.04123,
0.27969,
0.37047
],
[
0.19102,
-0.74968,
-0.15651
],
[
0.12625,
0.26386,
-0.25434
],
[
-0.18062,
0.23287,
0.01491
],
[
-0.20101,
0.36436,
0.30064
],
[
-0.12781,
-0.53752,
-0.253
],
[
0.19681,
-0.02108,
0.06259
],
[
0.32655,
-0.11002,
0.00034
],
[
0.72226,
-0.56651,
0.48678
],
[
-0.33051,
0.88704,
0.28573
],
[
-0.19287,
-0.16548,
-0.00083
],
[
-0.15677,
0.11804,
0.02524
],
[
-0.21752,
0.0271,
-0.35345
],
[
-0.04347,
-0.43035,
-0.15665
],
[
0.72754,
-0.55935,
-0.00174
],
[
0.18981,
-0.04891,
0.00148
],
[
-0.16672,
-0.00089,
0.12425
],
[
-0.27443,
0.09661,
-0.11964
],
[
-0.11722,
0.03104,
-0.07473
],
[
0.38091,
0.33806,
0.03418
],
[
0.48692,
-0.11512,
0.23779
],
[
0.00813,
0.08138,
0.36117
],
[
0.44861,
0.18011,
-0.1694
],
[
-0.28999,
-0.24204,
0.13302
],
[
0.15012,
0.0006,
0.05061
],
[
-0.50602,
-0.05411,
-0.11241
],
[
-0.12143,
0.01259,
-0.13362
],
[
0.17132,
-0.03036,
-0.35269
],
[
-0.73157,
-0.34023,
-0.36179
],
[
0.18383,
-0.33483,
0.09923
],
[
0.13737,
0.34563,
0.15775
],
[
0.24745,
0.1179,
0.3847
],
[
-0.23482,
-0.1711,
0.07601
],
[
0.23877,
-0.44566,
0.1627
],
[
-0.58215,
0.32397,
0.22014
],
[
0.27927,
0.10315,
0.29912
],
[
0.99996,
0.05082,
-0.14655
],
[
-0.12685,
0.20125,
0.12573
],
[
0.65187,
0.25439,
0.44718
],
[
0.44344,
0.10389,
0.44173
],
[
0.30833,
0.01738,
-0.27692
],
[
-0.03076,
0.56669,
-0.26309
],
[
0.42013,
-0.4737,
0.35285
],
[
-0.13115,
-0.48314,
-0.39992
],
[
0.06127,
0.37469,
0.51092
],
[
-0.159,
-1.01882,
-0.57463
],
[
0.37653,
0.10659,
-0.57316
],
[
0.74223,
0.24875,
-0.22338
],
[
-0.28931,
-0.23976,
0.23762
],
[
0.42224,
0.488,
-0.26887
],
[
0.55862,
-0.13421,
-0.75169
],
[
0.27752,
-0.15658,
0.32723
],
[
-0.07239,
-0.5873,
0.69411
],
[
-0.2809,
-0.65022,
0.42468
],
[
-0.18217,
-1.1274,
-1.18858
],
[
1.1958,
0.18522,
0.1046
],
[
-0.85716,
-0.18356,
-0.42517
],
[
0.88584,
-0.31106,
0.47409
],
[
0.48938,
0.27007,
-0.27995
],
[
-0.02944,
-0.24017,
0.37021
],
[
0.42849,
0.00737,
-0.13778
],
[
0.15806,
0.65029,
0.38463
],
[
-0.03453,
0.07589,
0.03969
],
[
0.9018,
0.2436,
0.69165
],
[
-0.35673,
0.04881,
-0.0202
],
[
1.01036,
-1.17529,
0.0294
],
[
0.20535,
0.42996,
-0.40337
],
[
-0.07878,
-0.26129,
0.3408
],
[
0.10177,
-0.32618,
0.25145
],
[
0.44744,
0.05171,
0.00722
],
[
-0.59944,
-0.28528,
0.74739
],
[
-0.07697,
0.04536,
0.00594
],
[
0.0227,
0.2723,
0.08235
],
[
-0.07345,
-0.08288,
-0.49683
],
[
0.14484,
-0.18009,
0.15747
],
[
-0.1585,
0.03209,
-0.07201
],
[
0.16836,
0.0921,
0.38149
],
[
-0.11381,
-0.08492,
-0.1608
],
[
0.17834,
0.0647,
-0.03412
],
[
-0.59683,
-0.00471,
-0.69721
],
[
0.37521,
0.21277,
0.31215
],
[
0.42512,
0.62247,
0.75155
],
[
-0.45135,
0.33454,
-0.27837
],
[
-0.14951,
-0.50681,
-0.0334
],
[
0.50086,
0.23487,
-0.17245
],
[
0.59275,
0.51006,
0.32978
],
[
0.4587,
0.27059,
0.8957
],
[
-0.38946,
-0.46684,
0.14774
],
[
-0.221,
0.32764,
0.2523
],
[
-0.19529,
-0.20576,
0.06845
],
[
0.23301,
0.3966,
0.44939
],
[
0.19412,
-0.31637,
0.03618
],
[
-0.02884,
-0.03473,
0.46444
],
[
-0.15328,
0.09632,
0.57177
],
[
-0.13147,
0.175,
-0.52796
],
[
1.22235,
0.00522,
1.11843
],
[
-0.11143,
-0.51155,
0.12784
],
[
0.51424,
0.01326,
-0.14015
],
[
-0.28708,
0.04635,
-0.40571
],
[
0.20308,
-0.01803,
-0.44321
],
[
0.25141,
0.36746,
-0.46037
],
[
0.45802,
0.30852,
-0.32779
],
[
-0.13098,
0.31167,
0.2922
],
[
0.4349,
0.22032,
-0.12587
],
[
0.20214,
-0.69035,
-0.03148
],
[
-0.69349,
-0.0216,
-0.33975
],
[
0.10559,
-0.67909,
-0.67642
],
[
0.26175,
0.15376,
1.07446
],
[
-0.11259,
-0.0069,
-0.39186
],
[
-0.69169,
1.11893,
-0.147
],
[
0.37922,
0.38784,
-0.15251
],
[
-0.52263,
0.43937,
-0.45935
],
[
0.39991,
-0.27593,
-0.7269
],
[
0.01094,
1.28134,
0.55267
],
[
0.56786,
0.58366,
-0.4039
],
[
0.28306,
-0.35621,
-0.25224
],
[
-0.71897,
-0.13867,
-0.39821
],
[
-0.56924,
0.04821,
0.12751
],
[
-0.67613,
0.39338,
0.09955
],
[
-0.24929,
-0.58886,
0.19598
],
[
-0.40217,
0.13791,
-0.10113
],
[
-0.40515,
-0.03864,
0.30826
],
[
-0.50953,
0.37494,
-0.32093
],
[
0.35846,
0.06588,
0.42818
],
[
0.49272,
-0.00991,
-0.11229
],
[
-0.25701,
-0.19035,
-0.46844
],
[
-0.49571,
-0.16768,
-0.09663
],
[
0.54982,
-0.38743,
-0.50422
],
[
-0.50241,
0.2089,
0.33086
],
[
-0.68594,
-0.09697,
-0.30243
],
[
0.6996,
-0.52175,
0.48314
],
[
0.07809,
-0.03869,
-0.487
],
[
0.18663,
-0.0711,
-0.1273
],
[
-0.23062,
0.24577,
0.28295
],
[
-0.08371,
0.20112,
-0.36045
],
[
0.91234,
-0.0161,
0.07556
],
[
-0.07942,
-0.44993,
0.02604
],
[
-0.03385,
-0.1386,
0.03867
],
[
0.01406,
0.27684,
-0.0561
],
[
-0.40719,
0.08643,
-0.42195
],
[
0.39855,
0.38624,
-0.41206
],
[
-0.61907,
-0.5712,
0.34532
],
[
-0.35604,
-0.83241,
-0.49907
],
[
-0.13516,
0.10223,
-0.14665
],
[
-0.59566,
0.98422,
0.0351
],
[
-0.38109,
-0.21575,
-0.1196
],
[
0.60567,
-0.12702,
0.34446
],
[
0.51444,
0.68631,
0.13837
],
[
-0.55646,
-0.10791,
0.19426
],
[
-0.13749,
-0.24921,
0.38964
],
[
1.02335,
-0.34253,
0.64183
],
[
0.60502,
-0.08026,
0.01904
],
[
-0.18389,
0.05272,
0.18515
],
[
0.15372,
0.02855,
-0.30337
],
[
-0.09247,
0.1572,
-0.29061
],
[
0.71933,
-0.5566,
0.10203
],
[
-0.11222,
-0.38593,
0.02466
],
[
0.47058,
0.03874,
0.21549
],
[
-0.00302,
0.34073,
0.11242
],
[
0.54623,
-0.75091,
0.09717
],
[
0.31689,
-0.21944,
-0.08934
],
[
0.54168,
0.28789,
0.04467
],
[
0.09591,
0.77784,
-0.17536
],
[
-0.06679,
-0.57849,
0.21497
],
[
-0.34545,
0.04822,
-0.09508
],
[
-0.3956,
-0.16728,
-0.61962
],
[
0.51667,
0.38575,
0.30166
],
[
-0.02181,
0.19875,
0.17492
],
[
0.0959,
-0.47223,
-0.20617
],
[
0.6527,
0.59607,
0.12663
],
[
1.16798,
0.33916,
0.52709
],
[
-0.37299,
-0.23787,
0.35474
],
[
0.00493,
-0.12047,
-0.04678
],
[
0.4786,
-0.55634,
-0.41702
],
[
-0.23958,
0.10728,
0.02715
],
[
0.11861,
0.12887,
-0.21239
],
[
-0.06665,
0.66559,
0.00576
],
[
0.35297,
0.00319,
0.64999
],
[
-0.48897,
0.44107,
0.09201
],
[
-0.44582,
0.43683,
-0.0918
],
[
0.50764,
0.1705,
0.1936
],
[
0.33911,
0.6781,
-0.31804
],
[
0.11545,
-0.12589,
-0.42886
],
[
-0.49092,
0.78849,
-0.10747
],
[
-0.609,
0.38057,
-0.15972
],
[
-0.0836,
0.38188,
0.59552
],
[
0.00601,
0.20168,
-0.00434
],
[
-0.41072,
0.49614,
0.17264
],
[
-0.40053,
-0.20499,
0.40704
],
[
0.20246,
-0.16637,
-0.23571
],
[
0.02233,
0.89411,
-0.78325
],
[
-0.43365,
0.46478,
0.18922
],
[
-0.97392,
0.26476,
-0.20485
],
[
-0.33079,
-0.40338,
-0.48615
],
[
-0.29266,
0.0234,
0.8647
],
[
-0.53548,
0.42446,
-0.59032
],
[
0.46801,
0.08027,
-0.0213
],
[
0.38372,
-0.69994,
-1.39685
],
[
0.0705,
-0.41619,
0.40511
],
[
0.35514,
-0.05303,
0.66513
],
[
0.11948,
-0.14739,
-0.24557
],
[
-0.0955,
1.16618,
-0.97506
],
[
-0.47825,
0.14033,
-0.35113
],
[
0.0119,
0.15997,
0.17426
],
[
-0.59099,
-0.0084,
-0.55674
],
[
-0.36544,
0.11682,
-0.07047
],
[
0.74088,
0.35963,
0.36642
],
[
-0.03419,
0.30416,
0.17504
],
[
0.34149,
-0.04006,
0.29907
],
[
-0.36397,
-0.30808,
-0.14314
],
[
-0.23412,
0.04955,
0.03269
],
[
0.19032,
-0.29943,
0.4359
],
[
0.12392,
-0.50904,
-0.00492
],
[
-0.59276,
-0.302,
0.5514
],
[
-0.02133,
-0.08083,
-0.44561
],
[
-0.58211,
0.32041,
-0.26327
],
[
-0.83438,
-0.07552,
0.34393
],
[
-0.12941,
0.15645,
0.06724
],
[
0.26374,
-0.8203,
-0.29499
],
[
-0.3755,
0.17806,
0.55407
],
[
0.94599,
0.37243,
0.34582
],
[
-0.12325,
-0.36433,
-0.02089
],
[
-0.80435,
0.28728,
0.06228
],
[
-0.08525,
-0.81066,
-0.93791
],
[
-0.38236,
0.14985,
0.26215
],
[
0.42016,
-0.16381,
0.52407
],
[
0.14562,
0.597,
-0.65814
],
[
-0.66827,
-0.24444,
-0.11653
],
[
-0.65788,
0.02773,
0.11302
],
[
-0.05747,
1.0582,
0.85744
],
[
0.13,
-0.29986,
0.82016
],
[
-0.46627,
0.57524,
0.09985
],
[
-1.40967,
-0.04342,
-0.66143
],
[
-0.223,
-0.47664,
0.27429
],
[
-0.9268,
-0.43908,
-0.55444
],
[
-0.90647,
-0.20406,
0.15144
],
[
0.68752,
0.65022,
-0.19216
],
[
-0.49691,
-0.07003,
-0.14018
],
[
0.3743,
0.29057,
0.34639
],
[
-0.70349,
-0.15024,
0.19095
],
[
-0.0034,
-0.59258,
-0.76486
],
[
0.48183,
-0.23579,
-0.6078
],
[
0.40286,
-0.53179,
-0.48318
],
[
0.23671,
-0.15351,
-0.45238
],
[
0.0049,
0.31169,
-0.46082
],
[
-0.717,
0.17082,
0.23879
],
[
0.21724,
-0.14617,
-0.04565
],
[
-0.98086,
-0.08881,
0.00116
],
[
-0.13514,
0.16405,
-0.39911
],
[
-0.01525,
0.60403,
-0.39881
],
[
-0.56991,
0.63158,
0.3144
],
[
-0.73601,
-0.41924,
0.16743
],
[
-0.65322,
-0.09648,
0.09373
],
[
-0.1526,
-0.77769,
-0.29457
],
[
0.54878,
-0.23858,
-0.38891
],
[
0.94317,
-0.19268,
0.16707
],
[
0.32163,
-0.15871,
0.56165
],
[
-0.00135,
-0.08105,
-0.47095
],
[
0.73321,
0.21668,
-0.29853
],
[
-0.3727,
0.1757,
-0.16636
],
[
0.48434,
-0.10805,
-0.52189
],
[
0.24762,
0.02557,
0.48641
],
[
0.2477,
-0.19562,
0.52663
],
[
0.04992,
-0.49294,
0.34871
],
[
-0.05199,
-0.84258,
0.77276
],
[
0.40536,
-0.83604,
0.15181
],
[
-0.34534,
-0.37639,
-0.56238
],
[
0.40333,
-0.09179,
-0.07294
],
[
-0.07141,
-0.54429,
0.26163
],
[
0.20894,
0.19906,
0.02694
],
[
0.77048,
0.26386,
-0.9304
],
[
-0.34215,
0.90099,
-0.33848
],
[
-0.91646,
0.17666,
-0.12478
],
[
-0.48632,
0.12067,
0.15646
],
[
-0.2024,
-0.99016,
-0.0181
],
[
0.46003,
0.59166,
0.25247
],
[
-0.6838,
0.11604,
0.57138
],
[
0.5231,
0.09921,
-0.40765
],
[
-0.08401,
0.26378,
-0.17124
],
[
-0.52032,
-0.32474,
-0.59395
],
[
-0.37628,
1.21256,
0.42185
],
[
-0.28112,
0.11625,
0.32495
],
[
-0.36306,
0.51382,
0.31891
],
[
0.01334,
-0.05552,
0.58167
],
[
0.15553,
-0.7204,
0.2378
]
]
| null | [
[
-0.2962515618465477,
0.0024074048474021985,
-0.026690412058178948
],
[
0.0024074048474021985,
-0.35706199517946613,
0.018996476295873276
],
[
-0.026690412058178948,
0.018996476295873276,
-0.08430609153110273
]
]
| true | null | null | -447,273.862312 | null | 0.661689 | 2.022538 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:09:32 | 10781939012960085664745438453285456087709355469732838609387627693652075548183575607161019908178331785833925407258292068854517580564386372138711680823510067 | PO_1078193901296008566474543 | {"config-type": "iter_5", "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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "6180089972914689565786382418589083189262073987652091376937496677012239623193130419273604151076494045334355116368931475823650648780544750363647750447793939", "id": "MD_6180089972914689565786382"} | MD_6180089972914689565786382 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:07 | 13395103439880647702428670706198105174967460651488418649919863555532939213079578381608442596080453722050446851354816545693275296427993132026557349519032704 | CO_1339510343988064770242867 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge80Sb20Te110 | Ge8Sb2Te11 | A11B8C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.38095238095238093,
0.09523809523809523,
0.5238095238095238
]
| 3 | 210 | [
[
18.6,
0,
0
],
[
0,
18.6,
0
],
[
0,
0,
18.6
]
]
| [
[
12.0900744,
26.7436752,
22.6867362
],
[
8.2243806,
10.1778642,
8.3549154
],
[
-2.0203692,
8.9037642,
27.2687718
],
[
15.0791502,
10.7609556,
26.2541976
],
[
8.289276,
34.041534,
5.2432284
],
[
16.168236,
12.8986908,
15.0783132
],
[
22.5851244,
5.238411,
-14.6639424
],
[
13.1690976,
12.0210684,
13.931958
],
[
-2.1582882,
18.1265742,
-2.7855732
],
[
5.31216,
12.693477,
14.7254154
],
[
2.4399852,
-3.9169368,
11.1383124
],
[
20.7238596,
16.1978844,
3.9197826
],
[
14.3598696,
9.6212034,
20.6312688
],
[
22.02984,
10.5168492,
23.9913774
],
[
6.458943,
0.8171538,
5.383677
],
[
-9.1137582,
1.741146,
19.6201356
],
[
-4.066239,
24.7904706,
3.130008
],
[
7.4642916,
8.9563278,
23.868171
],
[
18.5506356,
23.015454,
12.4346952
],
[
6.3703884,
27.083367,
19.3444836
],
[
19.620954,
5.9393148,
21.8310432
],
[
25.4270556,
17.809407,
9.307905
],
[
1.6771062,
10.424835,
18.7395558
],
[
3.6972894,
8.1931512,
-5.1243186
],
[
28.837998,
-1.9381758,
13.9961466
],
[
4.7008338,
7.9375314,
8.5665462
],
[
15.9517878,
17.1260244,
12.4476594
],
[
5.661561,
13.9946772,
12.2173356
],
[
1.9214358,
13.6029426,
26.5352808
],
[
20.2352748,
-9.0683928,
14.718273
],
[
-9.2570898,
5.9654664,
6.9968178
],
[
1.6386414,
20.0551338,
5.2683942
],
[
9.4801782,
7.1631018,
12.1533888
],
[
-4.2861096,
34.527087,
-3.1832784
],
[
31.402566,
8.6654982,
7.679847
],
[
11.1623622,
24.195624,
9.0252966
],
[
4.7121426,
18.8980278,
19.7425236
],
[
19.4009532,
-5.8447896,
3.3416016
],
[
16.332381,
-10.8340908,
19.9604412
],
[
-0.8930232,
-2.4036594,
5.6529678
],
[
16.0598166,
4.529472,
18.2144778
],
[
5.2470972,
-16.4285802,
21.9934212
],
[
-3.266067,
14.973186,
-0.8616636
],
[
14.1973428,
6.5868366,
-0.653418
],
[
20.1214056,
19.198827,
11.3406804
],
[
4.1088516,
4.6387284,
8.2120302
],
[
13.207395,
21.1280748,
15.1702344
],
[
13.7842368,
0.9898548,
21.7986234
],
[
8.3894928,
27.1236918,
15.1820268
],
[
6.8575596,
15.8568906,
19.4092116
],
[
9.7359654,
1.0453758,
22.1928504
],
[
16.7085846,
27.2730498,
5.6742462
],
[
18.0306726,
21.0588084,
-0.0793662
],
[
22.607463,
2.9665698,
0.266073
],
[
-8.7708858,
15.7425936,
1.7460006
],
[
-18.925779,
2.0494224,
26.0660586
],
[
-6.677865,
-17.0469558,
7.4592138
],
[
28.4954604,
19.0094046,
13.0020696
],
[
17.5589022,
10.7826432,
4.0892844
],
[
8.041338,
14.1655182,
9.450009
],
[
15.0719148,
14.3138718,
-15.1587396
],
[
13.6711488,
-3.7695876,
-9.9155484
],
[
-0.7547694,
12.8888142,
31.4472618
],
[
11.2703538,
27.1627146,
-3.3161568
],
[
12.2825658,
19.4687316,
-1.6263096
],
[
13.7405454,
7.746342,
15.0286884
],
[
5.9475732,
14.0708814,
22.4430948
],
[
18.7707294,
-9.9896508,
12.5409942
],
[
31.1413662,
31.056606,
5.0811666
],
[
-0.2584098,
19.9077846,
-4.6997736
],
[
13.1653404,
8.9919468,
11.3531424
],
[
12.8970168,
1.7739006,
-6.6637476
],
[
2.5501902,
15.3025734,
16.1493384
],
[
34.3442862,
-5.221578,
-11.3515986
],
[
4.2590094,
11.5955376,
19.743156
],
[
14.6110254,
4.4404524,
7.6483944
],
[
10.4405334,
17.0920236,
9.2908116
],
[
16.017669,
12.1133616,
20.8454664
],
[
16.4258832,
6.6257106,
33.75156
],
[
7.3972572,
0.1095354,
18.6539958
],
[
2.3610468,
3.4755588,
-2.2232022
],
[
6.8890308,
5.9674938,
8.6277216
],
[
10.6317414,
-4.8576132,
-7.2724512
],
[
29.9851344,
4.9297998,
23.891979
],
[
26.5234326,
-4.9159428,
-2.0560998
],
[
-8.2342944,
3.4954608,
17.7075348
],
[
23.5135248,
0.5326296,
-3.9309984
],
[
24.2790636,
22.3421154,
6.0399222
],
[
6.8874684,
4.955319,
17.5908012
],
[
17.5803294,
22.5847896,
14.9263326
],
[
16.4033586,
18.247716,
4.044849
],
[
1.7112,
26.5570242,
26.3684574
],
[
17.7083532,
16.2941952,
17.7050796
],
[
4.6810434,
16.9065072,
5.4109446
],
[
9.0288306,
1.9621884,
6.0937692
],
[
20.1841806,
8.279883,
23.2292424
],
[
17.8967154,
-2.1022836,
8.5169958
],
[
4.4084232,
16.9281762,
12.046569
],
[
10.5585132,
9.8348988,
2.2738314
],
[
9.9776166,
11.8698132,
23.0995446
],
[
8.2763304,
26.2565412,
21.5740284
],
[
20.9036658,
12.1263072,
13.6313634
],
[
12.4594332,
5.1307914,
16.1797308
],
[
2.3918112,
20.972151,
-9.434478
],
[
15.6389172,
27.4314474,
17.4230292
],
[
24.5524092,
21.5874018,
13.1283822
],
[
11.9320488,
10.8446184,
-1.6963944
],
[
12.4405356,
-4.2894576,
-1.7438616
],
[
9.5635806,
19.7602866,
-2.998227
],
[
3.643554,
8.9117622,
20.3468004
],
[
8.0940876,
11.7711402,
10.4912184
],
[
-3.5002968,
22.579284,
13.1161806
],
[
19.4466348,
29.2841004,
7.2236262
],
[
5.5515606,
6.0333378,
-7.0565796
],
[
-5.8548894,
21.404043,
1.2244938
],
[
15.2860752,
3.3590856,
20.92965
],
[
12.3215514,
16.3273218,
11.930691
],
[
17.5779486,
2.326302,
4.929558
],
[
5.9918226,
5.7135294,
-4.0359582
],
[
1.096749,
19.2671634,
-1.8322488
],
[
21.4737558,
17.4523428,
-0.3056166
],
[
10.1947158,
8.7170574,
6.0620562
],
[
16.6501248,
12.6380304,
18.569031
],
[
18.3032556,
-3.7063104,
15.3675432
],
[
6.9170982,
0.050592,
12.6552912
],
[
18.037722,
18.6962922,
20.1323238
],
[
-2.0517288,
-4.1510178,
9.8361264
],
[
15.0685668,
28.2970542,
13.7377554
],
[
21.1752072,
5.877414,
14.01231
],
[
13.9385982,
20.8775142,
5.7711894
],
[
14.6738562,
-2.1788784,
19.8637956
],
[
6.2985366,
10.8033078,
-0.5602506
],
[
13.2768102,
12.4351788,
-7.621722
],
[
13.1348736,
12.298227,
20.7697458
],
[
9.3605616,
30.0251616,
-0.2885418
],
[
11.799747,
18.0347274,
22.6577202
],
[
5.1048816,
14.1018132,
17.8937022
],
[
7.1366712,
21.9159708,
1.9405938
],
[
18.3954372,
6.2034906,
19.050678
],
[
2.7022452,
16.464162,
9.0936144
],
[
2.3228238,
4.2116166,
5.7275166
],
[
24.5618394,
2.934987,
10.2360264
],
[
2.3075532,
18.9553158,
2.6081478
],
[
8.8453974,
5.604552,
14.5323474
],
[
8.8180926,
26.2151562,
-0.8100114
],
[
9.3996774,
-2.0396388,
-0.779805
],
[
1.839447,
5.659701,
10.0050516
],
[
1.542405,
3.636207,
1.422156
],
[
11.8216392,
-0.6086106,
0.347169
],
[
19.431234,
-6.2712318,
10.421952
],
[
16.0884606,
0.2195916,
7.6452324
],
[
8.5195068,
19.8255168,
9.606714
],
[
10.526298,
8.3898276,
9.7928628
],
[
18.4047558,
10.3484448,
16.6745466
],
[
8.1406992,
-1.057782,
21.3829692
],
[
-0.2818458,
-3.4436226,
21.49695
],
[
20.2150752,
17.2366572,
13.5790416
],
[
8.8780962,
4.9214484,
10.371453
],
[
0.3730788,
6.4584966,
15.814092
],
[
4.8088812,
0.626541,
7.8223602
],
[
15.256278,
1.7004306,
17.168079
],
[
24.1822692,
8.47044,
-2.8519566
],
[
11.0506878,
-8.3478846,
12.9190206
],
[
23.6110074,
7.369413,
5.902431
],
[
7.946106,
30.29754,
-4.0858062
],
[
3.6157098,
10.8655806,
16.4081574
],
[
8.9970432,
17.5926426,
25.7026704
],
[
4.5147222,
-2.7145584,
2.4955992
],
[
20.9139516,
2.6864538,
-5.5355088
],
[
7.0039974,
8.886894,
11.3861946
],
[
10.361037,
13.9717806,
14.9187252
],
[
5.2774896,
16.1111898,
15.0487392
],
[
5.837331,
11.3434332,
22.1342046
],
[
8.0821836,
15.4090584,
11.9334624
],
[
10.8942246,
3.2009112,
12.6623964
],
[
6.2057598,
-3.571851,
7.2992166
],
[
-8.0116338,
-4.0309362,
8.4525282
],
[
-1.3140342,
20.235033,
11.5710786
],
[
23.0471112,
5.8378332,
0.5053248
],
[
12.9514032,
-0.8300436,
-10.0910208
],
[
8.1965736,
23.0093904,
4.8096996
],
[
11.7427008,
5.812965,
21.0587898
],
[
-1.584162,
6.2108004,
23.0751786
],
[
13.5694068,
6.4435794,
6.220305
],
[
20.5375806,
13.2491334,
19.634253
],
[
17.3990352,
-8.0720652,
11.3977638
],
[
23.4563298,
10.6168986,
12.1777362
],
[
12.4426746,
11.8118928,
-10.6051434
],
[
1.7474514,
17.6518464,
24.9170436
],
[
14.6573952,
-4.2110586,
-5.6369904
],
[
5.0661378,
10.4640252,
7.7392554
],
[
8.2069152,
13.5786696,
20.7410646
],
[
16.9808886,
6.7835502,
12.2670534
],
[
14.2262658,
9.5421534,
5.0124024
],
[
2.52588,
8.3120424,
-7.6848132
],
[
-1.2748626,
4.588155,
8.5492296
],
[
6.1750512,
1.9286712,
16.9175184
],
[
-5.8966464,
18.1885866,
14.3184474
],
[
-4.0398828,
-2.6109192,
5.8063248
],
[
-5.0769444,
21.443568,
27.909207
],
[
12.6745608,
6.4980588,
12.6714732
],
[
3.3714732,
13.9787556,
5.577117
],
[
23.1468258,
13.0866624,
9.5819574
],
[
14.8005408,
7.1939406,
9.7825398
],
[
18.4395564,
9.403788,
20.64321
],
[
18.208005,
13.2965076,
5.9589378
],
[
11.370087,
-3.708096,
5.36982
],
[
-0.2240928,
-2.7035658,
12.0065232
],
[
12.3925848,
8.1665904,
18.9807792
],
[
7.5541668,
11.966961,
6.2648706
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1733665689167900714834505318117736752735223837367354250573706051363653436363836576177284776217646746586519461048680080846762905664398670767855778673519296 | 1 | CASTEP | PBEsol | null | [
[
-0.75205,
-0.08023,
-0.53657
],
[
-0.32946,
-0.44772,
-0.21672
],
[
0.03508,
0.00927,
-0.28507
],
[
-0.42111,
0.47452,
-0.36236
],
[
0.05007,
0.0443,
0.22653
],
[
0.41068,
0.1974,
-0.32452
],
[
0.62988,
-0.175,
0.10912
],
[
-0.36093,
-0.95662,
0.04615
],
[
0.00901,
-0.21285,
-0.07337
],
[
0.01596,
-0.22542,
-0.39924
],
[
0.56731,
-0.16791,
-0.10763
],
[
-0.3561,
0.08086,
0.0973
],
[
-0.12534,
0.20735,
0.03012
],
[
-0.08162,
0.14915,
0.07773
],
[
-0.28709,
0.24586,
0.29604
],
[
-0.5098,
-0.43745,
0.35645
],
[
0.34201,
-0.16906,
-0.32117
],
[
-0.26612,
-0.03952,
-0.15656
],
[
0.40226,
-0.48215,
-0.54467
],
[
0.28842,
-1.01711,
0.26556
],
[
-0.38677,
-0.24327,
-0.00673
],
[
-0.13846,
-0.31967,
-0.70448
],
[
0.10102,
0.28423,
-0.21824
],
[
0.36682,
0.73393,
0.17508
],
[
0.5852,
-0.36821,
-0.17442
],
[
-0.58679,
-0.16483,
0.02989
],
[
0.01665,
0.03596,
0.43018
],
[
-0.40094,
0.26507,
-0.16148
],
[
0.02351,
0.16985,
0.01612
],
[
-0.01881,
0.19461,
-0.23672
],
[
0.36164,
0.34894,
-0.13201
],
[
-0.15077,
0.80888,
-0.81433
],
[
0.29091,
-0.18469,
-0.08296
],
[
-0.06281,
-0.06972,
-0.07263
],
[
-0.19158,
0.46435,
0.81211
],
[
-0.17965,
0.56847,
0.04218
],
[
0.25452,
0.40423,
0.03882
],
[
0.08414,
-0.32665,
0.67204
],
[
-0.0751,
-0.12671,
-0.10912
],
[
-0.21289,
-0.20469,
0.2588
],
[
0.33935,
-0.10292,
0.38281
],
[
-0.45537,
0.07618,
0.32542
],
[
0.20295,
-0.1803,
0.13157
],
[
0.35296,
-0.94058,
-0.20836
],
[
-0.16549,
0.473,
-0.12037
],
[
-0.56646,
-0.03599,
0.64005
],
[
0.53716,
0.77536,
-0.30111
],
[
0.15708,
-0.08182,
0.2822
],
[
0.38413,
-0.47993,
0.23253
],
[
-0.42214,
-0.26612,
-0.49794
],
[
0.24744,
-0.09806,
-0.45421
],
[
0.54478,
0.04086,
0.30419
],
[
0.32936,
-0.44254,
0.07604
],
[
-0.04328,
0.29793,
-0.28462
],
[
0.98658,
-0.08371,
0.40857
],
[
-0.31295,
0.20963,
1.06685
],
[
0.15956,
-0.18811,
0.00889
],
[
-0.00488,
0.94653,
-0.23542
],
[
-0.22892,
0.41759,
0.24258
],
[
-0.53736,
0.65369,
-0.48532
],
[
-0.01227,
0.56847,
-0.50023
],
[
0.20738,
-0.21977,
0.00794
],
[
0.4071,
0.13336,
0.26434
],
[
-0.19739,
0.83628,
-0.32993
],
[
-0.41909,
0.8568,
-1.09525
],
[
-0.37193,
-0.55293,
-0.39848
],
[
0.5528,
-0.28423,
0.68098
],
[
1.142,
0.27484,
0.4492
],
[
0.35575,
-0.0462,
0.20424
],
[
0.59044,
-0.09618,
0.66515
],
[
-0.40652,
-0.19709,
0.4988
],
[
0.6479,
0.1752,
0.12831
],
[
0.87687,
0.36542,
0.143
],
[
0.03118,
-0.38652,
0.0657
],
[
0.56343,
-0.03164,
0.54797
],
[
1.39121,
-0.07492,
-0.03323
],
[
0.31331,
0.52496,
0.7535
],
[
-0.67939,
-0.45736,
1.82784
],
[
-0.82375,
0.03427,
-0.52598
],
[
0.5226,
-0.1695,
0.2898
],
[
-0.25124,
-0.7316,
0.13103
],
[
-0.236,
0.20623,
-0.23723
],
[
0.39629,
0.12592,
0.11538
],
[
-0.20437,
-0.63817,
0.00037
],
[
0.33699,
-0.01228,
0.41428
],
[
0.04245,
-0.02942,
-0.51326
],
[
-0.24107,
-0.19934,
-0.00337
],
[
-0.07193,
-0.22822,
-0.86331
],
[
0.14617,
0.50179,
0.02257
],
[
-0.73429,
-0.55409,
0.51946
],
[
-0.04768,
0.60335,
-0.02348
],
[
0.34005,
0.03849,
-0.25202
],
[
-0.08702,
0.53493,
-0.00981
],
[
0.65925,
0.41638,
0.56102
],
[
-0.19321,
-0.4705,
0.2112
],
[
0.27259,
0.50444,
0.43576
],
[
0.25308,
0.96181,
-0.33144
],
[
-0.2161,
-0.76534,
0.4439
],
[
-0.46284,
-0.22123,
0.44557
],
[
-0.3347,
-0.34162,
-0.251
],
[
0.15461,
0.90044,
-0.36024
],
[
-0.56318,
-0.15084,
0.01824
],
[
0.05723,
-0.0986,
0.17974
],
[
-0.21129,
0.40091,
0.15318
],
[
0.29274,
0.0518,
0.12352
],
[
0.21417,
-0.09504,
-0.22591
],
[
-0.29863,
-0.37907,
-0.16496
],
[
0.42949,
0.43099,
-0.4368
],
[
0.08695,
0.00896,
0.66248
],
[
-0.13762,
0.12732,
0.08367
],
[
0.26966,
-0.31347,
0.4548
],
[
-0.43459,
-0.63637,
0.17489
],
[
0.33279,
-0.08142,
-0.09501
],
[
0.0215,
0.43869,
-0.17033
],
[
-0.53086,
-0.18515,
-0.17635
],
[
0.67435,
1.35088,
-0.30607
],
[
-1.17855,
-0.4968,
-0.45565
],
[
0.06074,
-0.22941,
-1.03443
],
[
0.22935,
-0.01723,
0.72177
],
[
0.1098,
0.74212,
0.24352
],
[
-0.28452,
-0.44821,
-0.69529
],
[
0.07093,
-0.23872,
0.27717
],
[
0.36496,
0.4721,
-1.60704
],
[
-0.48096,
-0.49115,
-0.01577
],
[
0.42082,
0.17488,
0.07202
],
[
-0.37891,
0.03151,
0.14658
],
[
-1.02649,
-0.27581,
-0.45194
],
[
-0.20241,
0.79941,
-0.42797
],
[
-0.13798,
-0.68787,
-0.12015
],
[
0.15498,
0.08826,
-0.03673
],
[
0.10277,
-0.42729,
1.03404
],
[
0.22245,
0.4145,
-0.17269
],
[
0.1436,
-0.0663,
-0.36311
],
[
-0.08349,
-0.26229,
-0.0586
],
[
0.33524,
0.2101,
-0.19005
],
[
-0.07166,
-0.00255,
0.19946
],
[
-0.19586,
0.19293,
-0.27781
],
[
0.63342,
-0.19732,
-0.47567
],
[
-0.48802,
-0.19651,
0.26287
],
[
-0.06639,
-0.41595,
0.51289
],
[
-0.50626,
0.25775,
0.30283
],
[
-0.13085,
-0.28161,
-0.27296
],
[
-0.41681,
0.25446,
0.47859
],
[
-0.06189,
0.47102,
0.13273
],
[
-0.69977,
-0.28235,
-0.00549
],
[
-0.5989,
0.20516,
-0.40764
],
[
-0.05573,
-0.54876,
-0.15306
],
[
0.04382,
-0.33131,
-0.17242
],
[
-0.37751,
-0.45587,
0.93595
],
[
0.52488,
0.09079,
0.05597
],
[
0.61633,
-0.31437,
0.11176
],
[
-0.02478,
0.60688,
0.31323
],
[
0.73417,
-0.21788,
-0.56549
],
[
-0.024,
-0.06487,
-0.44461
],
[
-0.39256,
0.19126,
1.12638
],
[
-0.27651,
0.20182,
-0.43688
],
[
0.66667,
0.48952,
0.39755
],
[
0.60381,
-0.01825,
0.61098
],
[
1.12331,
0.66845,
0.54823
],
[
0.7645,
-0.24824,
-0.43944
],
[
-0.11871,
-0.53115,
-0.529
],
[
-0.21683,
-0.44173,
-0.15861
],
[
0.18816,
-0.20457,
0.77597
],
[
0.23121,
-0.25563,
-0.78046
],
[
-0.50507,
-0.06566,
-0.08095
],
[
-0.05389,
0.30715,
-0.08744
],
[
-0.75177,
-0.12117,
-0.65457
],
[
0.25951,
0.38038,
-0.9542
],
[
-0.48423,
-0.64767,
0.29653
],
[
-0.13641,
-0.51598,
0.00448
],
[
0.56491,
0.02975,
-0.18679
],
[
-0.54972,
-0.09481,
-0.33357
],
[
-0.758,
-0.24744,
-0.25744
],
[
-0.13638,
0.29792,
-0.11284
],
[
-0.23601,
-0.16261,
0.17244
],
[
0.1548,
0.10648,
0.09904
],
[
0.13811,
-0.80211,
0.28833
],
[
0.1499,
-0.17236,
-0.36758
],
[
0.54475,
-0.6254,
-0.50855
],
[
-0.05946,
0.0831,
0.01348
],
[
0.26374,
0.85761,
-0.07664
],
[
-0.37728,
-0.13394,
0.19071
],
[
0.42728,
0.06888,
0.01705
],
[
0.12307,
-0.32284,
-0.52523
],
[
0.1547,
-0.44291,
-0.6328
],
[
-0.89977,
-0.03059,
-0.31614
],
[
-0.29267,
0.35302,
0.30773
],
[
0.69597,
-0.38994,
-0.07587
],
[
-0.65577,
-0.76265,
0.20043
],
[
0.61374,
0.65334,
0.95446
],
[
0.07082,
0.1954,
0.02636
],
[
-0.18381,
0.07725,
-0.11014
],
[
-0.46553,
-0.30549,
0.29041
],
[
0.35819,
1.11089,
0.12095
],
[
-0.61535,
0.27871,
0.0123
],
[
-0.3929,
-0.5885,
-0.53984
],
[
-0.04405,
0.208,
-0.14705
],
[
0.246,
-0.23927,
0.69831
],
[
0.38798,
-0.37294,
-0.03815
],
[
-0.65702,
-0.4127,
0.53297
],
[
-0.32523,
0.5508,
0.08989
],
[
-0.2551,
-0.21125,
-0.49679
],
[
-0.21074,
0.41508,
0.51131
],
[
-0.20037,
0.11829,
-0.79544
],
[
0.13141,
-0.44736,
-0.19214
],
[
-0.42976,
0.60384,
1.04105
],
[
-0.30283,
0.08433,
-0.38354
],
[
-0.38689,
-0.28453,
-0.52256
],
[
-0.39528,
0.55553,
0.35437
],
[
0.76611,
0.1682,
-0.16558
]
]
| null | [
[
-0.5275157215973655,
0.04587677422475184,
-0.06202652179403991
],
[
0.04587677422475184,
-0.5014310616403643,
-0.04177817164251758
],
[
-0.06202652179403991,
-0.04177817164251758,
-0.449953866602787
]
]
| true | null | null | -313,169.461266 | null | 0.673481 | 2.002935 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:27:31 | 8671923881723449762165218588140609427008083072176322247318330071752987481261314178350084844402353488457476257137576418603311824005079160988420122551271039 | PO_8671923881723449762165218 | {"config-type": "aimd", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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], "sub-config": "disorder", "hash": "12730650286439737599775615796355116847418267316215956656296828609528216235691561644022769369755550118386012699999247007798902136271981730259421322520201596", "id": "MD_1273065028643973759977561"} | MD_1273065028643973759977561 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 13402094288466446264498804120164441683871585671890570425850633295921993769031699871900846873550191081761644580967549373887135243731397459293666583778518168 | CO_1340209428846644626449880 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te2 | Te | A | [
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
8.95,
10,
10
],
[
11.05,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10896798881605926533417564435588988122000148810854361056952157336552818086741775801077035574873586896197114969949234943349769588478760217813305202070988316 | 1 | CASTEP | PBEsol | null | [
[
-18.74672,
0,
0
],
[
18.74672,
0,
0
]
]
| null | []
| null | null | null | -1,132.011005 | null | 18.74672 | 18.74672 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:39:46 | 3887766293967875241534393917848835727995873377481421305189985589147480446116823903695353009982873590034687269818710592034606069665909047776562396217874400 | PO_3887766293967875241534393 | {"config-type": "dimer", "masses": [127.6, 127.6], "sub-config": "dimer", "hash": "405617447644814159285141528763390849618817644019067391089766855036964144765167180061547482339191881933524083964528997204216176950094094780678194335226413", "id": "MD_4056174476448141592851415"} | MD_4056174476448141592851415 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 1382761232492021553289656283168301392939575192631334783700373613734422098108531794993383763328347173154313357123646533997042058280874304543800616695911667 | CO_1382761232492021553289656 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge28Sb56Te112 | GeSb2Te4 | A4B2C | [
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 196 | [
[
19.383899,
0,
0
],
[
0,
19.383899,
0
],
[
0,
0,
19.383899
]
]
| [
[
16.47650799,
14.83599046,
11.3609032
],
[
12.08869108,
0.08873949,
0.22843925
],
[
2.63217841,
8.90157102,
6.63871403
],
[
7.56931564,
4.76233323,
19.20329921
],
[
8.38537779,
16.66269034,
5.59865155
],
[
15.64249635,
6.61341804,
16.28460739
],
[
0.11310505,
16.24419196,
18.89490138
],
[
17.37390498,
1.22161208,
11.21259699
],
[
6.92326967,
13.5891987,
3.30338468
],
[
6.67494254,
3.79705382,
9.53608357
],
[
11.72309136,
12.90680792,
19.20950206
],
[
3.40408404,
2.56951027,
2.6842048
],
[
10.31570399,
8.21842427,
12.84919897
],
[
2.14990701,
6.31796866,
9.41768671
],
[
16.76800306,
1.56895217,
3.20708547
],
[
4.80503596,
7.55369222,
19.04869323
],
[
1.14421217,
4.87377126,
5.27749911
],
[
7.45766438,
15.4095988,
11.56369756
],
[
2.22209265,
17.13379662,
17.96720736
],
[
13.7847047,
6.1590013,
18.93080036
],
[
15.74959239,
6.90008653,
5.84240408
],
[
18.95359583,
10.6222022,
16.19290216
],
[
8.87528645,
15.52169589,
15.20980896
],
[
2.2274426,
2.04773447,
19.22989392
],
[
5.30194221,
17.502207,
7.68600671
],
[
6.5124667,
17.43610791,
18.12039831
],
[
7.35553062,
2.91491196,
4.18145592
],
[
14.47630284,
13.18479241,
11.79859164
],
[
10.48440206,
0.28666848,
16.07229554
],
[
18.5507984,
16.52039314,
5.37397277
],
[
10.53730072,
14.74870477,
5.89774511
],
[
6.0932705,
17.12980354,
1.95395517
],
[
12.73099595,
0.09794684,
5.83321611
],
[
12.38419862,
7.06446199,
4.91073636
],
[
1.16053342,
8.55316482,
14.94099305
],
[
2.83900462,
15.20569957,
1.05710093
],
[
7.0135211,
8.65146057,
18.1310013
],
[
11.06140258,
13.43069656,
9.83835609
],
[
10.70150173,
7.48482122,
1.98514386
],
[
8.91719444,
2.42316183,
1.67734693
],
[
15.40170956,
9.75136115,
0.74703608
],
[
19.34619732,
2.30827346,
5.68374686
],
[
19.22029889,
9.52639162,
11.26289821
],
[
3.40815466,
9.01039223,
2.41211301
],
[
8.79616138,
18.8791035,
8.28913673
],
[
3.98437982,
11.98120736,
16.95430172
],
[
1.92710847,
14.58859376,
9.42596364
],
[
4.24751625,
18.77539964,
19.1005064
],
[
17.3591926,
15.11009818,
1.35875317
],
[
3.09235218,
0.73435901,
8.5512652
],
[
17.60139442,
8.05600658,
15.06729853
],
[
8.82207765,
5.56965324,
9.95590005
],
[
13.62120151,
3.26515963,
12.50910846
],
[
17.47179367,
1.72055364,
16.06409615
],
[
4.3375157,
5.60842103,
1.76023248
],
[
2.41676514,
19.1535989,
1.64414231
],
[
17.64260459,
16.45260764,
13.58189097
],
[
18.03239541,
0.76915311,
0.69475771
],
[
4.77382788,
2.8127782,
5.70516607
],
[
1.67366399,
4.84802944,
14.89749558
],
[
3.55562736,
12.01049643,
1.25857718
],
[
2.66005246,
1.08656446,
5.02833847
],
[
19.22429198,
19.11300901,
7.08940907
],
[
17.32920571,
10.13229353,
8.62779283
],
[
11.60039128,
6.56148858,
16.33079922
],
[
11.75970754,
15.71179379,
14.23999372
],
[
10.67760138,
4.3205354,
14.6857071
],
[
4.70877551,
11.40670736,
13.64779622
],
[
8.59466575,
11.10420223,
16.72340071
],
[
1.69004339,
10.9073975,
4.00479107
],
[
13.1392984,
14.58669414,
17.76169926
],
[
8.10791666,
18.84760467,
14.7111
],
[
14.13979835,
13.03700957,
5.75482762
],
[
17.79350824,
13.6229073,
4.13904395
],
[
9.35579392,
12.25820327,
1.88632475
],
[
1.69934766,
6.76647331,
18.66460128
],
[
15.8046039,
5.36528879,
7.96178144
],
[
6.76484506,
1.20430226,
16.81979684
],
[
0.85907502,
1.46298039,
10.67279417
],
[
5.6859954,
12.93099902,
11.23360914
],
[
3.3965437,
0.23221911,
14.57370693
],
[
6.1640605,
7.389026,
5.41388422
],
[
3.91320215,
5.99836693,
13.64969585
],
[
11.08299624,
5.10440089,
6.74836875
],
[
17.92719899,
4.38384321,
15.26569274
],
[
5.84732759,
14.65870532,
0.65011659
],
[
8.59677859,
16.15669304,
8.79918526
],
[
4.60673867,
7.68170349,
8.22737963
],
[
3.74931128,
3.09293369,
16.37230015
],
[
13.82389895,
11.54559299,
17.72359052
],
[
14.4247029,
0.50446597,
3.14771259
],
[
17.55659823,
16.49620203,
17.24980926
],
[
1.14585981,
12.06360831,
7.67846638
],
[
18.89970859,
6.9323801,
6.01984429
],
[
4.74364715,
16.59959575,
10.12479196
],
[
12.09330444,
11.66990194,
11.77680414
],
[
10.61499139,
2.76375632,
11.06489168
],
[
10.40539329,
10.2088987,
10.13760472
],
[
12.93039812,
8.51350536,
18.36349179
],
[
8.37072356,
12.9427069,
9.62129519
],
[
16.32610832,
4.01675093,
3.67425682
],
[
2.09505057,
17.31490039,
15.32589913
],
[
1.20697724,
11.86300434,
14.94969642
],
[
0.53071177,
3.90794911,
18.34009542
],
[
5.005795,
9.33396765,
16.16849783
],
[
13.49929617,
17.49689582,
18.71620122
],
[
6.58180291,
12.74640615,
15.0559008
],
[
10.57670819,
16.58649223,
17.13559932
],
[
7.09693002,
9.79098184,
6.73485817
],
[
11.86860629,
11.81099734,
6.16093969
],
[
2.44940763,
2.51537104,
12.77009328
],
[
0.45431982,
2.76429907,
2.02726508
],
[
15.95310395,
12.53260175,
0.36242076
],
[
9.42034231,
16.9222989,
12.71199973
],
[
8.23212868,
9.20799169,
1.68783362
],
[
11.22899577,
14.89350249,
2.24019721
],
[
18.10029721,
7.10076803,
18.69949229
],
[
3.475882,
14.77880796,
17.66600095
],
[
18.78569249,
10.78979539,
5.76876465
],
[
13.93500746,
14.18250108,
3.41631528
],
[
0.70051473,
14.14569105,
17.17279702
],
[
15.25780349,
15.59690542,
14.76050956
],
[
0.28847118,
17.85330757,
11.5473957
],
[
16.51620621,
18.83740874,
12.83029967
],
[
1.66773252,
3.44178572,
8.74394115
],
[
5.70532114,
15.57430379,
5.50630665
],
[
9.4279408,
6.40560326,
18.50749477
],
[
14.59109428,
3.91260125,
16.09489717
],
[
10.94079596,
2.09099934,
7.97095003
],
[
10.0117063,
7.05281227,
7.93722204
],
[
12.77590845,
15.3227977,
11.63489462
],
[
8.44223076,
3.76569067,
16.56489857
],
[
9.13258833,
8.1857624,
15.38160845
],
[
12.0234061,
4.57196395,
0.5631798
],
[
17.73149915,
12.81609127,
11.15440653
],
[
13.33090824,
4.28432628,
8.74603461
],
[
16.62489174,
2.11048016,
8.91624463
],
[
14.01450083,
6.88550983,
14.26430113
],
[
4.73217188,
8.47246965,
11.54869442
],
[
6.78638058,
5.33766673,
2.70469358
],
[
3.84566864,
12.31340862,
9.27951828
],
[
18.8437085,
17.635607,
2.03389437
],
[
9.42730113,
0.02523784,
18.81009682
],
[
1.47734386,
6.90737487,
11.91039797
],
[
16.69950036,
8.85842246,
11.53400142
],
[
8.7208937,
13.1216009,
18.40960608
],
[
6.17813321,
16.47520927,
15.5094065
],
[
16.79849394,
10.96209887,
14.44410618
],
[
5.68601478,
0.61801685,
7.7610224
],
[
1.48509742,
6.50915205,
2.07124714
],
[
12.62339593,
17.48629282,
2.13593121
],
[
17.38439167,
9.22720114,
3.93756771
],
[
9.1203377,
1.53851945,
5.30432643
],
[
0.41867283,
8.5843729,
8.28223606
],
[
8.37473603,
3.80428402,
7.03263363
],
[
8.72157213,
12.62190337,
4.88881317
],
[
3.75537844,
16.86069687,
3.77536324
],
[
13.74880572,
4.28541177,
2.70843467
],
[
14.96429249,
9.08839304,
7.30181783
],
[
10.02860906,
4.86522296,
3.56041518
],
[
2.63778036,
17.78300217,
6.76366265
],
[
13.29559078,
16.75970675,
6.82528406
],
[
8.15971044,
1.54127196,
10.12630391
],
[
10.85670861,
5.6329029,
11.80669411
],
[
7.12821563,
9.52757404,
9.77977795
],
[
8.21571052,
1.78624568,
13.21850101
],
[
15.26470416,
2.53682901,
5.88564956
],
[
18.06090913,
10.01889772,
18.86789961
],
[
10.94069904,
18.61129555,
3.6615216
],
[
16.9725032,
3.16800753,
18.3381958
],
[
10.42609529,
13.16490453,
14.94729281
],
[
0.55028951,
0.34404482,
17.57600151
],
[
5.4090964,
5.46800407,
17.66450839
],
[
16.18669932,
18.91000144,
17.60600778
],
[
7.32707505,
0.57820232,
2.88864678
],
[
3.60294346,
5.7442634,
5.79968196
],
[
15.28790669,
6.8807414,
2.15248506
],
[
19.06230073,
12.30350344,
1.19424202
],
[
16.96610651,
15.31609088,
7.49521099
],
[
15.61650254,
5.20990745,
11.2009085
],
[
10.25949068,
8.63116563,
4.39008483
],
[
2.1255996,
9.67469783,
18.17159119
],
[
6.04733066,
11.4109912,
18.96720332
],
[
4.83651541,
11.17039824,
3.60587043
],
[
1.44121227,
13.56620939,
3.94121188
],
[
2.54741262,
14.71009204,
6.62469947
],
[
8.63368553,
16.31149286,
2.92297567
],
[
17.80240545,
3.51711155,
12.16930871
],
[
15.7172019,
16.63489383,
3.48295712
],
[
14.15770907,
12.9126037,
14.5185985
],
[
14.48839839,
1.50814488,
14.23200756
],
[
3.81767829,
4.69464465,
11.14510226
],
[
18.6524088,
16.20680042,
9.24082802
],
[
7.80721423,
7.6651884,
12.78540656
],
[
11.36939335,
10.49240761,
1.1576646
],
[
5.16447159,
1.9755876,
0.30514134
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 104412616924410066490181000862301853427932862953378689383836151828149276364118351653576217097858369639404696940744046223271565328250984011067474764000152 | 1 | CASTEP | PBEsol | null | [
[
-0.24215,
1.86233,
0.18619
],
[
-0.25561,
0.59652,
0.5793
],
[
0.28909,
-0.0524,
-0.23796
],
[
-0.17157,
-1.11645,
0.32794
],
[
-0.01391,
0.16743,
0.42028
],
[
-0.28087,
-0.65652,
0.66201
],
[
0.21989,
-0.27382,
0.99623
],
[
0.72804,
-0.25999,
-1.15788
],
[
-0.61653,
0.78801,
0.0093
],
[
0.23781,
-0.08075,
-0.76047
],
[
-0.25018,
-0.28955,
0.06412
],
[
-0.10245,
-0.07053,
-0.30269
],
[
0.72846,
0.53713,
-0.44849
],
[
0.51502,
-0.2982,
-0.41308
],
[
1.1858,
-1.24405,
0.15299
],
[
-1.23729,
0.2604,
0.83284
],
[
-0.43807,
0.07111,
-0.205
],
[
-0.66213,
-0.18259,
-1.24322
],
[
0.07054,
1.39962,
-0.04372
],
[
1.3349,
-0.24752,
0.05064
],
[
0.03486,
1.09848,
-1.01952
],
[
-1.68141,
-1.34178,
0.77225
],
[
-0.3383,
-0.29425,
0.17071
],
[
0.09951,
-0.30907,
-0.43178
],
[
-0.20848,
-1.65949,
0.17188
],
[
0.33546,
0.09021,
-0.40516
],
[
-1.59544,
1.33807,
-0.15578
],
[
-0.11181,
0.20348,
0.16944
],
[
-0.03887,
-0.5199,
0.74815
],
[
-0.90563,
-0.29677,
-0.13256
],
[
-0.2416,
0.11664,
-0.05124
],
[
-0.55121,
0.63178,
-0.16923
],
[
0.33232,
-0.99591,
0.12122
],
[
0.85949,
-0.83773,
0.06366
],
[
-0.26327,
-0.00777,
0.3202
],
[
0.29989,
-0.14619,
0.61573
],
[
1.09124,
0.43153,
0.30034
],
[
0.92467,
0.45437,
-0.10959
],
[
-0.38674,
-0.51802,
-0.78147
],
[
0.70587,
0.67211,
-0.92809
],
[
-0.19312,
-0.76295,
0.31088
],
[
0.19846,
-0.41984,
-0.27027
],
[
1.49655,
0.04091,
0.24593
],
[
-0.15086,
-0.61282,
-0.56054
],
[
0.22083,
0.20407,
-1.33435
],
[
0.38779,
-1.26618,
-0.29492
],
[
0.53159,
-0.09736,
-0.17925
],
[
0.73764,
-0.96332,
-0.97528
],
[
0.22062,
-0.27652,
0.81917
],
[
-1.30009,
0.07551,
0.29549
],
[
0.54942,
0.71548,
-0.61507
],
[
-1.11646,
0.13605,
0.07423
],
[
-0.88541,
1.1649,
-1.03494
],
[
0.36346,
-1.02212,
-0.24544
],
[
-1.51504,
-0.08555,
-0.6951
],
[
-0.80318,
0.04507,
1.54336
],
[
0.80606,
-0.65238,
-0.50952
],
[
-0.04261,
0.28829,
-0.32429
],
[
0.23761,
0.50553,
-0.02554
],
[
-0.21423,
-0.435,
0.59779
],
[
-0.06304,
-0.42234,
-0.19124
],
[
-0.4699,
0.00963,
-0.12478
],
[
-0.00936,
-0.15364,
0.36688
],
[
-0.52742,
0.08827,
0.02761
],
[
0.18823,
-0.03681,
-0.5864
],
[
0.56718,
-0.31635,
0.05536
],
[
0.11005,
-0.41176,
-0.03569
],
[
-0.23551,
-0.69184,
-0.94556
],
[
-0.24687,
-0.80513,
-1.38477
],
[
0.56043,
-1.53752,
0.09507
],
[
0.0399,
0.26233,
-0.54915
],
[
-0.45242,
0.13095,
0.38978
],
[
1.02375,
-0.15002,
1.25196
],
[
0.50966,
0.52746,
-0.43651
],
[
-0.79357,
0.12476,
0.51532
],
[
-0.42023,
0.01396,
-0.26995
],
[
0.08789,
-1.29739,
0.84078
],
[
-0.19303,
0.24508,
0.15379
],
[
-0.45809,
-0.91396,
0.17187
],
[
0.03284,
-0.07171,
0.45032
],
[
0.44069,
0.77319,
0.22395
],
[
0.03072,
0.59401,
0.42315
],
[
0.60456,
0.88295,
-0.35519
],
[
2.03438,
-1.93562,
-1.42074
],
[
0.31522,
1.08282,
-0.44844
],
[
-0.37003,
0.15492,
-0.4306
],
[
-0.03168,
-0.7167,
0.50754
],
[
-0.31053,
0.02322,
0.13117
],
[
-0.30046,
-0.63203,
-0.57439
],
[
-0.01786,
0.66791,
0.11559
],
[
-0.63765,
-0.1114,
0.08659
],
[
-0.49054,
0.02567,
-0.76201
],
[
0.50607,
0.37076,
0.64233
],
[
-0.1199,
-0.52012,
-0.46411
],
[
0.03075,
-0.21641,
0.09741
],
[
-0.27994,
-0.24994,
0.32866
],
[
0.24693,
-0.49099,
-0.35207
],
[
-0.49855,
-0.80384,
-0.02877
],
[
0.08577,
0.5977,
-0.03272
],
[
-0.72113,
0.13114,
0.51177
],
[
0.94799,
1.1858,
0.7233
],
[
-0.36172,
0.05229,
-0.45796
],
[
1.93076,
1.22211,
-1.2272
],
[
-0.1536,
0.73224,
-0.34589
],
[
-0.51047,
-0.43427,
-0.95196
],
[
0.94977,
-0.76226,
-1.2655
],
[
0.41336,
0.39463,
0.74574
],
[
0.03075,
0.29393,
-0.40218
],
[
-0.03871,
-0.26658,
0.10647
],
[
-0.60534,
-0.11983,
0.22071
],
[
-0.13121,
-0.33281,
0.72207
],
[
-0.05321,
0.08853,
0.35854
],
[
0.27339,
0.6986,
-0.3017
],
[
0.60646,
-0.17966,
0.46982
],
[
-0.33513,
0.04658,
-0.08752
],
[
-0.48839,
-0.908,
0.06244
],
[
0.40555,
0.0948,
-0.27871
],
[
0.33212,
-0.04155,
-0.12049
],
[
-1.21713,
0.27329,
-0.12445
],
[
0.46428,
0.29571,
-1.43764
],
[
-0.17803,
-0.40783,
-0.26677
],
[
-0.72218,
-0.22926,
0.40866
],
[
0.25552,
0.18642,
0.14468
],
[
-0.9993,
-0.05994,
0.74456
],
[
0.0075,
0.54281,
-0.54445
],
[
1.01543,
-0.57986,
-0.11082
],
[
0.59692,
0.67384,
0.16696
],
[
-0.16676,
0.31159,
0.49779
],
[
0.30693,
-0.72804,
0.03428
],
[
-1.04026,
2.66765,
1.07006
],
[
-0.27794,
0.11507,
-0.73479
],
[
-0.06491,
-0.58431,
-0.04537
],
[
0.38312,
-0.39468,
-0.43248
],
[
-0.97442,
-0.29107,
-0.55572
],
[
1.15297,
-1.79867,
-0.11483
],
[
-0.27498,
0.30375,
-0.09002
],
[
0.06536,
0.07884,
-0.62334
],
[
-0.64994,
0.26544,
-0.03598
],
[
0.30528,
0.04471,
-0.0116
],
[
1.31672,
0.34263,
0.63282
],
[
0.13111,
-0.05347,
0.11255
],
[
0.287,
-0.10254,
0.04748
],
[
-0.13071,
0.20986,
-0.24658
],
[
-0.64298,
0.82645,
0.56391
],
[
-0.70362,
-0.44493,
-0.10468
],
[
0.90671,
1.38745,
1.06544
],
[
-0.17661,
-0.07118,
0.53392
],
[
0.02182,
-0.54054,
0.22731
],
[
1.70556,
1.61397,
-0.13774
],
[
-0.0024,
0.26196,
0.48461
],
[
1.91416,
-0.85248,
-1.46826
],
[
-0.49167,
-0.65098,
-0.69387
],
[
1.1941,
-1.12755,
1.15465
],
[
0.06054,
-0.40143,
0.79438
],
[
-1.26229,
0.22305,
0.82421
],
[
0.61347,
-0.31937,
0.67348
],
[
0.12615,
0.30464,
-0.72519
],
[
-0.59496,
0.15958,
0.2823
],
[
0.34832,
-0.31155,
0.11991
],
[
0.12601,
0.12089,
-0.34124
],
[
-0.40598,
0.07111,
0.17809
],
[
-0.47691,
0.69772,
-0.54056
],
[
-0.3621,
-0.05342,
0.7964
],
[
0.89391,
0.40015,
1.2357
],
[
-0.23356,
-0.29304,
-0.26896
],
[
0.2464,
0.78574,
0.07044
],
[
0.28917,
0.37268,
0.35195
],
[
0.14751,
-0.72936,
0.31442
],
[
-2.39613,
1.75474,
2.72218
],
[
-0.40056,
0.33114,
0.38565
],
[
0.03594,
0.42315,
-0.22055
],
[
-0.13406,
0.31537,
0.37019
],
[
0.24949,
-0.33208,
-0.50597
],
[
-0.22717,
-0.21082,
0.42995
],
[
-0.62858,
-0.90794,
-0.41208
],
[
0.02805,
-0.03772,
0.029
],
[
-0.38071,
-0.06957,
-0.53115
],
[
-0.52681,
0.40706,
0.55904
],
[
-1.15534,
-0.6219,
-2.23672
],
[
-0.0028,
-0.40341,
0.31065
],
[
-0.67991,
1.19152,
1.38033
],
[
-0.53645,
0.08116,
-0.17185
],
[
-0.66059,
0.26393,
0.66781
],
[
0.60483,
0.84734,
0.56269
],
[
-0.41684,
1.56218,
-0.60786
],
[
-0.66682,
-0.04689,
0.47154
],
[
-0.25763,
-0.51935,
-0.35643
],
[
-0.00761,
1.56404,
0.37651
],
[
0.39871,
-0.20022,
0.36594
],
[
0.21203,
0.1808,
-0.19447
],
[
0.72557,
-0.8494,
0.82927
],
[
0.46939,
-0.1756,
-0.68044
],
[
1.24207,
0.88253,
1.53126
],
[
-0.91253,
-0.14356,
-0.1992
],
[
0.73937,
-0.03115,
-0.28288
],
[
0.54474,
0.64567,
0.00739
]
]
| null | [
[
-0.08878056676869991,
0.038987387499333115,
-0.04100299324265252
],
[
0.038987387499333115,
-0.06400030573125201,
0.10051301512061443
],
[
-0.04100299324265252,
0.10051301512061443,
-0.16700700875699515
]
]
| true | null | null | -268,110.876258 | null | 0.980087 | 4.028749 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:17:00 | 4962079512294944644353113189128468006144915889786643198319108085070661004378410126601328154948428407929602749453481720310531179245782279683383723179669405 | PO_4962079512294944644353113 | {"config-type": "iter_5", "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": "domain_iter", "hash": "8571923977142079611864080796895506168327726779844565021934819772811933215641965485946796966468026636285752496097159221690364453375930557752416009677426732", "id": "MD_8571923977142079611864080"} | MD_8571923977142079611864080 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 1388049245992567444573045907506559802347915041927663356512382991026096815707443284485893409909637021839539581951974951664335478855666759317849709995748377 | CO_1388049245992567444573045 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
]
| 3 | 198 | [
[
18.350153,
0,
0
],
[
0,
18.350153,
0
],
[
0,
0,
18.350153
]
]
| [
[
0.14663607,
10.5368964,
6.18508422
],
[
15.85080711,
13.16419791,
10.15090094
],
[
10.24509227,
18.02269452,
7.03264109
],
[
11.72859204,
13.04749094,
16.95730299
],
[
8.7617026,
0.8461072,
9.00572294
],
[
11.3158971,
5.40386316,
13.98039437
],
[
14.54849675,
12.18050126,
8.38607497
],
[
17.3790996,
3.32137769,
16.50840319
],
[
15.56610449,
17.98610431,
8.64741785
],
[
14.57519623,
6.54010463,
11.24409295
],
[
9.15971742,
6.01125322,
3.80679429
],
[
14.85929329,
2.28762182,
14.60349216
],
[
7.61656131,
10.14029455,
15.21550646
],
[
0.70490278,
15.21189148,
10.35480784
],
[
8.95491136,
5.6965481,
17.38159522
],
[
1.80888468,
4.02708788,
10.44980658
],
[
3.02370151,
6.06184459,
17.11469225
],
[
13.82950106,
9.84718755,
18.0143085
],
[
7.33593242,
2.62614545,
8.06151582
],
[
5.50058681,
2.56285577,
4.68646392
],
[
17.82330176,
7.42590322,
8.18440679
],
[
12.65870625,
2.60665758,
0.80812239
],
[
9.00568624,
7.06517591,
12.4548911
],
[
6.86372793,
10.0810052,
5.097122
],
[
15.59860261,
11.70980148,
2.83432793
],
[
17.08870843,
10.704103,
13.58190244
],
[
12.94120685,
14.52489846,
7.80591653
],
[
13.7805979,
1.44068886,
8.99045561
],
[
18.19599336,
6.8668658,
5.44008636
],
[
13.4753064,
14.30150369,
18.16189878
],
[
17.18289977,
17.14999794,
6.71221072
],
[
16.34659154,
5.97770914,
6.73089117
],
[
1.9735406,
13.39430883,
6.1464755
],
[
13.20359569,
8.30342588,
6.25149342
],
[
17.74709357,
6.04013636,
16.08190894
],
[
2.24126934,
13.6001058,
14.15499607
],
[
6.84528602,
12.13460753,
3.09045937
],
[
17.35739137,
10.75909841,
16.53609357
],
[
0.68591037,
6.01196888,
18.53800352
],
[
3.51519201,
15.81599687,
6.09335181
],
[
6.24868585,
5.55468306,
0.5760113
],
[
4.30389994,
14.4817022,
15.81739148
],
[
3.65245115,
17.86860828,
14.27080389
],
[
3.16842917,
3.46946343,
5.66157271
],
[
13.88460657,
1.18283251,
4.88321427
],
[
5.53491995,
11.9760989,
9.95917854
],
[
9.87764881,
15.49189647,
17.71940319
],
[
12.70509543,
13.82709719,
4.684005
],
[
0.91484688,
8.56186944,
15.4300014
],
[
6.74771826,
11.56459672,
17.99860077
],
[
10.2005014,
2.63467827,
4.48947503
],
[
8.77515327,
7.36571471,
8.22855726
],
[
17.3728055,
3.12350799,
12.61960207
],
[
17.72389898,
1.02982894,
2.90213175
],
[
17.20930564,
9.62122377,
0.77011922
],
[
15.8139967,
4.85001884,
14.61409855
],
[
3.62424697,
7.70537605,
10.78289856
],
[
3.54447885,
6.43583906,
4.78439869
],
[
7.46275032,
4.4498754,
10.24529412
],
[
15.96690853,
12.44960625,
0.22066059
],
[
11.43190677,
17.63629535,
10.39060898
],
[
12.06739092,
17.85930476,
14.10370739
],
[
7.09851814,
0.87306358,
15.39390665
],
[
4.11927905,
5.97495662,
7.952259
],
[
10.00129214,
15.40399924,
14.84630139
],
[
0.18898823,
8.94843376,
10.67039377
],
[
17.54050755,
16.36420769,
0.21743096
],
[
15.57010482,
13.28400606,
13.62269483
],
[
8.50641527,
2.06683278,
11.40309703
],
[
4.30652401,
14.53880787,
0.07114354
],
[
18.20489319,
1.99429463,
7.46440184
],
[
0.65937605,
13.11529475,
8.38706588
],
[
14.80670176,
7.34952988,
8.53502316
],
[
7.6094965,
15.33680098,
2.66433211
],
[
9.34496222,
8.45028216,
1.66874456
],
[
9.15327652,
11.35670784,
11.49279257
],
[
1.03215941,
11.4299066,
0.37694884
],
[
2.7348701,
2.08575179,
16.84200898
],
[
2.34144282,
16.59409841,
12.03979229
],
[
12.91419543,
6.23130826,
17.6963921
],
[
8.01518168,
13.20559586,
6.86736126
],
[
9.70767134,
2.37654667,
0.34043204
],
[
11.83559178,
9.6849355,
14.71320773
],
[
4.98661738,
0.84467589,
0.33951453
],
[
5.48592504,
7.88098701,
16.25640054
],
[
6.74379133,
17.1929006,
11.01390863
],
[
6.57344686,
10.2788015,
12.42000746
],
[
15.41930326,
16.39589841,
16.10170875
],
[
12.01320291,
9.57402718,
3.51783443
],
[
3.57385745,
7.89849306,
14.20540394
],
[
10.19639097,
0.32655932,
15.96560567
],
[
13.58390261,
12.79910327,
11.64269497
],
[
4.47121663,
2.13091152,
14.48860185
],
[
11.53859456,
5.19870845,
4.56265544
],
[
5.49146679,
14.64700037,
8.35291624
],
[
6.32924302,
8.05988265,
7.01509834
],
[
8.23819109,
10.93140634,
8.63835287
],
[
0.28450077,
3.39863184,
0.96448404
],
[
12.49819746,
2.69492182,
13.11639576
],
[
2.71292332,
9.36549604,
17.59770498
],
[
15.77399337,
8.94918612,
11.95360162
],
[
4.72375144,
2.52197163,
7.4965513
],
[
8.70687235,
2.87271645,
14.31080722
],
[
4.22007644,
4.86699273,
10.84580288
],
[
6.42114059,
8.35102618,
0.90899318
],
[
10.62600475,
9.77727347,
7.21140828
],
[
0.55839516,
4.89778429,
3.96122918
],
[
5.00241686,
8.82937797,
3.56991217
],
[
6.34155597,
18.27300896,
2.69993141
],
[
16.22390242,
15.93729138,
10.23000845
],
[
14.72709879,
1.17892393,
12.19009839
],
[
4.6420015,
12.19639249,
1.55513877
],
[
16.37769505,
3.29038428,
5.9005284
],
[
11.57709318,
6.54096709,
7.26544948
],
[
0.89798309,
16.92469476,
2.92349133
],
[
5.78872092,
1.67733244,
10.9975036
],
[
6.40262528,
8.05703838,
10.60020443
],
[
3.89386577,
10.32370433,
6.23244596
],
[
5.92783343,
17.21240681,
7.45570386
],
[
3.70120751,
18.28669817,
3.89006728
],
[
16.74640468,
17.27630205,
13.27319782
],
[
16.46950087,
9.77630091,
8.4739722
],
[
12.3117966,
5.41261618,
1.92904148
],
[
18.66689499,
13.22029433,
2.64831243
],
[
11.74679539,
9.26991009,
11.69229544
],
[
6.39080779,
12.99790882,
13.9845048
],
[
13.28890555,
4.48811712,
9.97655613
],
[
16.6530024,
0.50473931,
-0.05202268
],
[
0.77832174,
6.75799435,
12.54750432
],
[
11.96809824,
11.63260239,
9.31993261
],
[
9.50031461,
17.44809618,
12.30179577
],
[
1.56367159,
8.27788247,
6.97727868
],
[
17.44750897,
9.16230479,
4.30955178
],
[
1.64384341,
1.4210909,
5.04858584
],
[
3.03891379,
10.68389948,
9.38801168
],
[
5.82754984,
5.36664905,
3.68860095
],
[
15.78529706,
13.89890134,
4.55872851
],
[
1.61584107,
17.06010054,
7.95967247
],
[
10.63319801,
15.35080214,
8.74397636
],
[
14.5417072,
2.93072129,
2.75116504
],
[
9.2405682,
8.69844963,
4.55333356
],
[
1.32089906,
4.92710783,
7.92084354
],
[
8.47177019,
3.36035342,
2.64638567
],
[
2.26684945,
17.38109977,
16.35580332
],
[
14.38409773,
11.13990078,
5.71889858
],
[
7.72163428,
1.16923505,
5.82428351
],
[
13.1506922,
12.37870126,
2.11511204
],
[
8.2332916,
4.57882193,
6.59449448
],
[
8.08588482,
13.77279908,
11.90739593
],
[
5.76528777,
17.06859666,
17.11729797
],
[
2.04679442,
11.39219704,
4.19967107
],
[
17.22350866,
5.39021064,
10.90079829
],
[
18.05399988,
18.26809112,
10.82589296
],
[
16.71909965,
14.28939259,
7.33859319
],
[
4.23029747,
11.85529985,
15.67299413
],
[
11.32110854,
16.47559312,
4.78175627
],
[
8.99823608,
17.91149259,
1.93674855
],
[
12.46190085,
16.94660485,
0.40480438
],
[
5.77468305,
12.48210437,
5.67146344
],
[
3.7182548,
14.07139277,
11.75209859
],
[
5.92229168,
16.527102,
13.696701
],
[
9.42827191,
7.82672561,
15.52569745
],
[
15.19209167,
3.73135681,
17.92639292
],
[
14.00990141,
0.65772453,
16.61709115
],
[
10.09150149,
12.15369169,
5.33249941
],
[
3.79363723,
4.52432197,
0.94031689
],
[
13.86840338,
17.02650141,
6.79071267
],
[
17.33830721,
13.92969289,
15.79900463
],
[
11.89609224,
0.70137955,
2.91774773
],
[
2.40579681,
1.26331628,
11.43790727
],
[
13.21409198,
6.96977346,
14.82279484
],
[
15.91270218,
3.40865102,
9.1215491
],
[
15.93870434,
6.79676822,
18.01480395
],
[
16.12270133,
17.39939487,
4.35718878
],
[
11.29070234,
8.66393299,
17.59919134
],
[
14.81569333,
6.4946513,
4.66471899
],
[
10.18749114,
5.46445536,
10.27360841
],
[
6.89618935,
5.14393324,
15.92870351
],
[
10.03569868,
11.89970722,
15.13340788
],
[
11.21810913,
4.14480411,
16.44080123
],
[
4.00626045,
17.65690257,
9.5289959
],
[
15.14799625,
15.51019157,
1.57271821
],
[
14.51489762,
9.11430079,
2.19532055
],
[
3.11574588,
15.0640076,
3.35662834
],
[
8.30700416,
15.83599854,
5.31589252
],
[
18.02210731,
1.16301435,
14.76510196
],
[
13.25279245,
14.56530549,
15.01440714
],
[
14.5598922,
10.49850788,
15.14680349
],
[
1.37158219,
11.05099429,
13.3314045
],
[
11.94090331,
2.20508284,
7.09182033
],
[
1.42520133,
4.33707701,
13.7383008
],
[
1.65382589,
14.20219267,
17.51399158
],
[
9.43383201,
11.56290851,
0.8695587
],
[
6.82900944,
5.89126157,
13.00220276
],
[
18.17309237,
12.54100836,
11.22880727
],
[
7.26851395,
14.07530136,
17.71709107
],
[
9.95912349,
13.67409361,
2.61801633
],
[
7.20401317,
2.61010741,
17.85860745
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11892253143010476815945118336361369220096195867656021114045200401068514935663348679086678079384081843509216224724177077616975690624770760449410224645338544 | 1 | CASTEP | PBEsol | null | [
[
0.27124,
0.41051,
0.70443
],
[
-0.46546,
0.50857,
0.68138
],
[
0.2347,
0.17557,
0.34326
],
[
-0.83709,
-0.08276,
-0.20204
],
[
0.5305,
-1.12649,
0.07485
],
[
-0.54605,
-0.30281,
-0.30131
],
[
-1.20211,
-0.44138,
-1.37602
],
[
1.07509,
-0.0125,
0.37228
],
[
0.7998,
0.33559,
-0.34396
],
[
0.11368,
-0.07199,
0.12617
],
[
-1.00202,
0.25105,
-0.42851
],
[
-0.18254,
-0.15015,
0.33399
],
[
-0.03428,
0.10393,
0.01421
],
[
-0.11302,
-0.15555,
-0.76538
],
[
0.8341,
0.44709,
0.57902
],
[
-0.81299,
-0.57026,
0.5484
],
[
0.05146,
0.25535,
0.1308
],
[
0.11628,
0.49034,
-0.009
],
[
0.01199,
0.29517,
0.12324
],
[
-0.0562,
-0.13465,
-0.21667
],
[
0.08099,
-0.25655,
2.06543
],
[
0.24476,
0.37638,
0.24885
],
[
1.63054,
0.65361,
-0.08876
],
[
0.41264,
-0.98803,
-0.27959
],
[
0.54867,
-0.64713,
0.43579
],
[
-0.65045,
0.22044,
0.12684
],
[
0.42691,
-0.31143,
-0.70667
],
[
-0.24698,
0.40261,
0.72521
],
[
0.35985,
0.56693,
-1.07974
],
[
0.68803,
0.51122,
0.62912
],
[
0.69108,
0.20847,
1.28687
],
[
-1.1923,
-1.15126,
0.08627
],
[
0.94487,
0.49256,
-1.21026
],
[
0.61496,
0.60828,
-0.74416
],
[
0.79949,
0.22237,
0.2994
],
[
0.08291,
0.1851,
-0.13102
],
[
0.52898,
0.26627,
0.12142
],
[
0.07857,
0.32633,
0.07342
],
[
-0.36093,
-0.24723,
-0.16366
],
[
0.06021,
-0.20709,
0.2405
],
[
0.32224,
-0.09335,
0.44042
],
[
-0.27913,
0.26201,
-0.93466
],
[
0.04454,
0.26536,
-1.04637
],
[
-0.59157,
1.30266,
-0.52645
],
[
0.32565,
0.30632,
0.33062
],
[
0.15211,
-0.08139,
0.34521
],
[
0.8484,
-0.12091,
0.14619
],
[
0.35611,
-0.03639,
1.11741
],
[
0.17839,
0.0923,
0.0971
],
[
-0.11247,
-2.56455,
-0.50159
],
[
0.64533,
-0.82144,
1.5704
],
[
0.42598,
-0.43892,
0.04449
],
[
0.12786,
-0.30216,
0.53725
],
[
-0.42029,
0.61173,
-0.18881
],
[
-0.52491,
-0.55837,
-0.3959
],
[
-0.27637,
-0.08349,
-0.8613
],
[
-0.49266,
-0.00449,
-0.36789
],
[
-0.37384,
-0.30991,
0.26379
],
[
0.23587,
0.78516,
0.2785
],
[
0.06975,
-0.01825,
-0.54221
],
[
0.16565,
0.1035,
-0.79022
],
[
-0.03872,
0.10233,
0.01281
],
[
-0.451,
-0.79612,
-0.09739
],
[
0.07997,
0.2528,
0.14545
],
[
0.38059,
0.15363,
-0.09698
],
[
-0.70404,
0.52268,
-0.28215
],
[
0.4001,
-1.16898,
0.12558
],
[
0.47205,
-0.52168,
0.51273
],
[
0.67563,
0.39656,
0.72037
],
[
0.12716,
1.26973,
1.3154
],
[
0.07014,
-0.33354,
0.44904
],
[
0.24476,
-0.58551,
0.56667
],
[
-0.77227,
0.2561,
0.29415
],
[
-0.52282,
-0.55076,
-0.3403
],
[
-0.01292,
-0.26889,
0.14629
],
[
0.42384,
-1.10062,
-0.18496
],
[
0.16907,
0.60777,
-0.31412
],
[
0.00789,
-0.28666,
-0.08728
],
[
0.28339,
-0.05328,
0.4067
],
[
0.35422,
0.16824,
-1.00466
],
[
1.35066,
1.65667,
1.22985
],
[
1.55297,
-0.83575,
0.27857
],
[
-0.03567,
-0.4572,
-0.90555
],
[
-0.5215,
0.20443,
-0.04057
],
[
-0.01242,
-0.12657,
0.28821
],
[
-0.29941,
-0.01963,
-0.36002
],
[
-0.06079,
0.52626,
0.48586
],
[
0.40264,
-0.23647,
-0.26839
],
[
-0.12747,
-0.48682,
0.17518
],
[
-0.25561,
-0.19329,
-0.6989
],
[
-0.46663,
-0.08377,
0.42879
],
[
-0.03161,
0.00872,
-0.52723
],
[
0.08726,
0.09219,
0.36774
],
[
0.8777,
0.15645,
1.11501
],
[
-0.38749,
-0.7731,
0.48215
],
[
-0.552,
0.20037,
-0.2419
],
[
-0.92408,
-0.62603,
0.80165
],
[
0.30743,
0.32132,
-0.54917
],
[
-0.60508,
0.30449,
0.13676
],
[
0.20193,
-0.7436,
-0.10103
],
[
0.80892,
0.61485,
0.13474
],
[
-0.13179,
-0.3021,
0.62286
],
[
0.60105,
0.75088,
-0.45921
],
[
0.47907,
-0.03267,
0.14441
],
[
0.14493,
-0.12201,
-0.0467
],
[
0.5168,
0.38264,
0.07455
],
[
0.41518,
-0.10051,
-0.39144
],
[
-0.29624,
0.52273,
0.16207
],
[
0.2079,
0.39036,
0.40534
],
[
-0.07512,
-0.37566,
0.28307
],
[
0.12353,
-0.58451,
-0.35409
],
[
-0.77028,
-0.93169,
0.65125
],
[
-0.12518,
0.06871,
-0.56587
],
[
-0.34294,
-0.74038,
0.47648
],
[
-0.39318,
-0.29212,
-0.23909
],
[
-0.14683,
-0.56084,
0.42326
],
[
0.6757,
-0.21505,
-0.52328
],
[
-0.47739,
-0.74571,
0.36566
],
[
0.60634,
0.74275,
-0.94079
],
[
0.00275,
-0.34047,
0.0974
],
[
-0.06771,
-0.14522,
0.68818
],
[
-0.17763,
0.4722,
-0.19275
],
[
-0.25959,
-0.48716,
-0.53382
],
[
-0.07467,
0.23256,
0.14223
],
[
0.08135,
0.01465,
0.52291
],
[
-0.04587,
-0.60362,
0.50685
],
[
-0.33063,
-0.27288,
-0.20424
],
[
-0.03999,
1.35447,
0.63769
],
[
0.21104,
0.77985,
0.13217
],
[
0.31708,
-0.22074,
-0.02588
],
[
-0.29483,
-0.03813,
0.51201
],
[
1.6004,
0.80494,
-0.39677
],
[
-0.68481,
-0.59999,
-0.95914
],
[
-1.01498,
0.04433,
0.40434
],
[
0.10661,
-0.0794,
0.01631
],
[
0.63574,
-0.47516,
-0.10141
],
[
-0.17682,
0.27624,
-0.51149
],
[
-0.56329,
-0.28147,
-0.61268
],
[
-0.25818,
0.3452,
0.1567
],
[
0.75112,
0.10564,
0.12883
],
[
0.127,
-0.13309,
0.23663
],
[
0.29067,
-0.63529,
-0.58119
],
[
-1.48423,
0.73627,
-0.92014
],
[
-0.50887,
0.2588,
0.77992
],
[
-0.04147,
0.29134,
0.41128
],
[
0.12412,
-0.58358,
-0.65414
],
[
-0.88109,
0.39768,
-0.75264
],
[
0.48291,
1.08107,
-0.40314
],
[
0.04458,
1.65628,
-0.57225
],
[
0.33963,
0.21942,
0.1214
],
[
-0.22207,
0.56448,
0.285
],
[
-0.37996,
0.83492,
-0.68459
],
[
0.51157,
0.89223,
-0.38633
],
[
-0.31523,
0.47358,
-0.25995
],
[
-0.06566,
-0.74796,
-0.08802
],
[
-0.24003,
-0.01341,
-0.10358
],
[
0.8078,
-0.11489,
-0.67276
],
[
-0.2984,
-0.72906,
-0.27104
],
[
-1.78761,
0.9956,
-0.85673
],
[
-0.19909,
-0.24407,
0.34064
],
[
0.66684,
0.18387,
0.13829
],
[
-0.94509,
-0.28172,
-0.92852
],
[
-0.70699,
0.28375,
0.14403
],
[
-0.58067,
-0.15465,
-0.34479
],
[
0.50346,
-0.54927,
-0.46516
],
[
-0.31445,
0.11556,
-0.60696
],
[
-0.48285,
-0.80413,
0.1818
],
[
0.08427,
-0.03471,
-0.07418
],
[
-0.43637,
-0.09278,
-0.19994
],
[
-0.35339,
0.50317,
-0.31004
],
[
0.73425,
0.1122,
-0.44152
],
[
-0.40242,
-0.57681,
-0.41257
],
[
0.5967,
0.34383,
0.29297
],
[
-0.13346,
0.16988,
-0.9944
],
[
0.6969,
0.68958,
0.67747
],
[
-0.32548,
0.34008,
-0.07657
],
[
-0.23164,
0.17481,
0.379
],
[
-1.12228,
0.08198,
-0.61037
],
[
-0.65314,
0.27406,
-0.43164
],
[
-0.53711,
0.16759,
-0.29316
],
[
-0.25045,
-0.0603,
0.67858
],
[
0.54798,
-0.11278,
0.61566
],
[
0.00443,
-0.7805,
0.21895
],
[
0.35687,
-0.56111,
-0.00006
],
[
-0.00726,
0.15391,
0.40661
],
[
-0.07245,
-0.31443,
0.30436
],
[
-0.36237,
0.22739,
-0.06689
],
[
0.19434,
0.3691,
0.48432
],
[
0.80484,
-0.62424,
0.28243
],
[
-0.16454,
-0.40258,
0.03244
],
[
0.23119,
-0.85615,
0.60394
],
[
-0.18681,
-0.10669,
-0.05985
],
[
0.02782,
-0.79272,
-0.21567
],
[
-0.91789,
-0.74212,
0.18991
],
[
-0.0838,
-0.33223,
0.61303
],
[
0.3952,
2.25291,
-0.55531
],
[
0.34547,
0.67644,
0.04949
],
[
-1.80618,
-0.2004,
-0.52943
]
]
| null | [
[
0.27856936805437854,
0.06017831655935618,
0.04616019485924032
],
[
0.06017831655935618,
0.12416301677219017,
-0.03957671336157275
],
[
0.04616019485924032,
-0.03957671336157275,
0.19769605192352432
]
]
| true | null | null | -279,002.581397 | null | 0.843445 | 2.615561 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:37:57 | 11736561593862393408382384096774177526116080609222479431748343648733797418392383648386222586036021871342884476583425413234906046331767008504328959701281693 | PO_1173656159386239340838238 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "12003461158681619724251028268626273354434577523969971244700726907827626353906480681204444841411131113292263304739077726025045046683902894086132665362075525", "id": "MD_1200346115868161972425102"} | MD_1200346115868161972425102 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 1396170764877874915407822246763777407056713042233264880201561766378974076775058031852532278895987880964482434349761101647310986403023033576832048403283278 | CO_1396170764877874915407822 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge16Sb10Te32 | Ge8Sb5Te16 | A16B8C5 | [
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.27586206896551724,
0.1724137931034483,
0.5517241379310345
]
| 3 | 58 | [
[
12.047676,
0,
0
],
[
0,
11.879464,
0
],
[
0,
0.751515,
11.712229
]
]
| [
[
-0.26763912,
-0.01359042,
0.13125895
],
[
2.84593817,
2.85653892,
0.18648211
],
[
-0.04487759,
0.27471128,
5.92980784
],
[
0.05398564,
3.63410092,
8.88271844
],
[
-0.07482812,
6.53879993,
5.88240845
],
[
0.09804399,
9.50892133,
8.58386921
],
[
5.91240904,
3.08250561,
3.08495427
],
[
9.16957054,
0.23964395,
2.89594232
],
[
8.95431471,
3.03111199,
-0.13559248
],
[
9.04249165,
0.32747068,
8.80487897
],
[
6.02548853,
6.00865327,
-0.00245957
],
[
6.12050855,
9.03340778,
2.78767447
],
[
9.07776725,
5.94774046,
2.78248596
],
[
6.14162813,
6.39276796,
5.83634426
],
[
5.91855336,
9.54074969,
8.78127883
],
[
9.11488614,
9.52918921,
5.87474866
],
[
-0.04929909,
3.38578061,
3.21239503
],
[
3.07467534,
0.22121381,
3.25262654
],
[
0.10385097,
6.16778823,
-0.08525331
],
[
3.19330881,
6.35423253,
2.85914249
],
[
3.1231311,
6.49901277,
8.64075551
],
[
3.30867736,
9.57647795,
6.00392283
],
[
6.15957917,
0.15247051,
0.01514391
],
[
6.02166942,
0.44649455,
5.80234366
],
[
9.04905763,
8.99998134,
-0.07602408
],
[
9.51904952,
6.47260789,
8.98794111
],
[
2.98906456,
0.13345649,
-0.07160857
],
[
3.05547135,
3.07904982,
2.91630988
],
[
-0.26622954,
0.39828141,
3.04181813
],
[
0.13263287,
3.13444207,
0.10309104
],
[
3.04217071,
0.30003733,
5.81130351
],
[
3.01022028,
3.54302157,
8.95159806
],
[
-0.16245086,
0.65563246,
8.50759917
],
[
-0.29667402,
3.36759388,
5.80620869
],
[
2.9131883,
6.12953657,
-0.20318375
],
[
3.07845831,
8.98247009,
2.85971639
],
[
-0.1811609,
5.94289832,
2.92789328
],
[
0.05158815,
8.98682002,
-0.17931423
],
[
2.99671483,
6.4928177,
5.71064862
],
[
3.05200162,
9.37676427,
8.84494651
],
[
0.06912956,
6.4582178,
8.60500978
],
[
-0.1039353,
8.96506556,
6.11426374
],
[
9.10182646,
-0.16925218,
-0.10413343
],
[
9.03745572,
2.99360797,
2.93419446
],
[
5.90969832,
0.19895743,
2.9851895
],
[
6.02653668,
2.88913387,
0.05185004
],
[
9.24571185,
0.57410413,
5.6990418
],
[
8.96230232,
3.75495124,
8.7238772
],
[
5.92555306,
0.70727466,
8.88328063
],
[
6.09418438,
3.43573216,
6.11072665
],
[
8.87353504,
6.03813764,
0.25450674
],
[
9.02584176,
8.98750088,
2.96329935
],
[
5.94252823,
6.14351333,
3.13812779
],
[
5.64640841,
8.8694868,
-0.39907078
],
[
8.80963417,
6.24224816,
5.98490217
],
[
9.11784986,
9.63485675,
8.75940039
],
[
5.99008041,
6.50535077,
8.72860894
],
[
6.20284237,
9.46282468,
6.10071269
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5799868657358394902689659777358266652998272267562474485250558289170652118499855102389782640001077983634097542389661016997451338593634503342780866448469365 | 1 | CASTEP | PBEsol | null | [
[
1.37203,
0.39494,
0.31797
],
[
0.46284,
-0.05711,
-1.08698
],
[
0.05273,
0.42006,
-0.54084
],
[
0.58436,
-0.40507,
0.18383
],
[
0.31418,
-2.53957,
-0.89902
],
[
0.1384,
0.72509,
1.63298
],
[
0.34663,
0.27552,
0.266
],
[
-0.41835,
-0.34637,
0.27555
],
[
-0.11862,
-0.01033,
0.16072
],
[
-0.14494,
1.57875,
-0.60219
],
[
-0.12839,
0.36016,
-0.32551
],
[
-0.10929,
-0.01547,
0.03861
],
[
-0.02058,
0.16085,
1.99668
],
[
-0.41448,
-0.2674,
0.70878
],
[
0.31357,
0.18125,
-0.36765
],
[
0.23166,
-0.18013,
-0.28205
],
[
0.23922,
-2.60261,
-1.20248
],
[
-0.824,
-0.32252,
-3.59474
],
[
-0.19929,
-0.54613,
0.27786
],
[
-0.71268,
-1.34139,
-0.16053
],
[
0.48516,
-1.20351,
-0.11959
],
[
-0.4226,
-2.70805,
-0.43464
],
[
-1.22479,
-0.72143,
-0.42241
],
[
0.77955,
1.24007,
1.10433
],
[
-0.01991,
-1.10344,
0.66507
],
[
-2.58436,
-0.1299,
-0.64795
],
[
-0.0074,
-0.09029,
0.12519
],
[
0.11736,
0.50089,
0.74482
],
[
0.89403,
-1.19802,
-1.01076
],
[
-0.82229,
-0.72391,
-0.74619
],
[
-0.63925,
2.77477,
3.27031
],
[
-0.46671,
0.03724,
-0.01588
],
[
0.14873,
-0.29335,
1.33315
],
[
0.04726,
-0.38661,
2.17196
],
[
0.53493,
-0.01196,
0.58822
],
[
-0.16683,
2.01112,
-0.3466
],
[
-0.02049,
3.46024,
-0.03933
],
[
-0.24525,
0.67713,
0.42983
],
[
-0.43901,
-0.67089,
0.58043
],
[
-0.32331,
1.18739,
0.30545
],
[
1.81769,
-0.01934,
0.32562
],
[
-0.16625,
3.00618,
-2.2709
],
[
-0.10528,
2.0684,
0.04505
],
[
-0.57236,
0.63397,
-0.22433
],
[
0.74463,
-0.22963,
-0.16992
],
[
0.10517,
1.10897,
-0.06745
],
[
-0.83323,
-0.54966,
0.34637
],
[
0.05119,
-0.51137,
0.3211
],
[
0.23754,
-0.3476,
-0.6078
],
[
-0.07151,
-0.06963,
-0.52035
],
[
-0.26163,
-0.88272,
-1.48898
],
[
-0.1876,
-0.06884,
0.10364
],
[
1.09705,
-0.21091,
-1.00202
],
[
0.57791,
-0.39515,
2.54137
],
[
0.78221,
0.3617,
-0.08841
],
[
-0.30322,
-1.14153,
-0.56768
],
[
0.25314,
0.11037,
0.58195
],
[
0.24474,
-0.97323,
-1.58961
]
]
| null | [
[
0.05765785134347812,
-0.014446835737158641,
-0.019274332406044335
],
[
-0.014446835737158641,
0.27563995775034866,
-0.05558128399906316
],
[
-0.019274332406044335,
-0.05558128399906316,
0.36307493590155887
]
]
| true | null | null | -82,621.068733 | null | 1.419118 | 4.336233 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:02:58 | 6521148903937297328421657538363673034924759246885108903719477006198593459798613133022847635899534089213991201926864378804502786764333137018402716383781076 | PO_6521148903937297328421657 | {"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, 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], "sub-config": "conv_rs", "hash": "7404548677697602877112112683544098805929448440786777176687415762941048660247897090412802680972895990412135070434931408075297765201609940732422693568539612", "id": "MD_7404548677697602877112112"} | MD_7404548677697602877112112 | null | [
"main_gst_gap_22_pbesol_cryst_conv_rs",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_rs",
"refitted_gst_gap_22_pbe_cryst_conv_rs"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 1400967074894239586372237870447063844923606148818434253796009037458730659775509444636270184932355080273005333379772548691464371819325179668507669598940240 | CO_1400967074894239586372237 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge4Sb18Te32 | Ge2Sb9Te16 | A16B9C2 | [
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.07407407407407407,
0.3333333333333333,
0.5925925925925926
]
| 3 | 54 | [
[
12,
0,
0
],
[
0,
12,
0
],
[
0,
0,
12
]
]
| [
[
3,
0,
9
],
[
3,
6,
9
],
[
6,
9,
3
],
[
9,
9,
6
],
[
0,
0,
0
],
[
3,
0,
3
],
[
0,
3,
9
],
[
3,
3,
6
],
[
0,
6,
0
],
[
0,
9,
3
],
[
3,
9,
0
],
[
0,
6,
6
],
[
6,
3,
3
],
[
6,
0,
6
],
[
9,
0,
9
],
[
9,
3,
6
],
[
6,
6,
0
],
[
9,
6,
3
],
[
9,
9,
0
],
[
6,
6,
6
],
[
6,
9,
9
],
[
9,
6,
9
],
[
3,
0,
0
],
[
3,
3,
3
],
[
0,
0,
3
],
[
0,
3,
0
],
[
3,
0,
6
],
[
3,
3,
9
],
[
0,
0,
9
],
[
0,
3,
6
],
[
3,
6,
0
],
[
3,
9,
3
],
[
0,
6,
3
],
[
0,
9,
0
],
[
3,
6,
6
],
[
3,
9,
9
],
[
0,
6,
9
],
[
0,
9,
6
],
[
9,
0,
0
],
[
9,
3,
3
],
[
6,
0,
3
],
[
6,
3,
0
],
[
9,
0,
6
],
[
9,
3,
9
],
[
6,
0,
9
],
[
6,
3,
6
],
[
9,
6,
0
],
[
9,
9,
3
],
[
6,
6,
3
],
[
6,
9,
0
],
[
9,
6,
6
],
[
9,
9,
9
],
[
6,
6,
9
],
[
6,
9,
6
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8555368049115414849008734854837525865443404502690041486179899136968670723024934852969248314356678186402198367454432972707976582691882968908202098172966185 | 1 | CASTEP | PBEsol | null | [
[
-0.04962,
0.03404,
0.0028
],
[
-0.01253,
-0.00971,
0.00845
],
[
-0.13057,
0.20045,
0.02922
],
[
0.48716,
0.31513,
-0.02601
],
[
-0.10259,
0.47506,
0.2161
],
[
-0.2391,
0.23662,
-0.00746
],
[
0.28077,
-0.42098,
0.41398
],
[
-0.20447,
-0.12089,
-0.11365
],
[
0.39824,
-0.48107,
0.16648
],
[
0.18619,
0.40881,
0.73305
],
[
0.01825,
0.12136,
-0.10267
],
[
0.48993,
0.4042,
-0.13121
],
[
-0.07621,
-0.28161,
-0.98123
],
[
-0.07908,
-0.07927,
-0.01701
],
[
0.04539,
0.13877,
0.24413
],
[
0.21727,
-0.536,
-0.35885
],
[
-0.34886,
-1.03375,
-0.01201
],
[
0.28842,
-0.56734,
-0.13503
],
[
-0.02758,
0.80801,
0.12012
],
[
-0.51398,
0.06477,
-0.05569
],
[
-0.53098,
0.45998,
-0.05483
],
[
0.06337,
-0.22239,
0.16594
],
[
0.22324,
0.19405,
-0.39672
],
[
-0.1494,
0.12577,
-0.09898
],
[
-0.1186,
0.13292,
0.12978
],
[
-0.00667,
0.11457,
0.06364
],
[
-0.21836,
-0.19536,
0.39991
],
[
0.12994,
-0.03496,
0.21235
],
[
0.36136,
-0.16135,
-0.34123
],
[
-0.03029,
-0.32392,
-0.49054
],
[
-0.0541,
-0.2672,
-0.12668
],
[
0.43494,
-0.3254,
0.25056
],
[
0.11619,
-0.49728,
-0.06616
],
[
-0.01397,
-0.09432,
-0.57588
],
[
0.04776,
0.26845,
0.09047
],
[
-0.03354,
0.00751,
-0.17292
],
[
0.29866,
0.48672,
0.01161
],
[
-0.36911,
-0.01383,
-0.07684
],
[
-0.07865,
-0.12837,
0.13129
],
[
0.15611,
0.0062,
0.02339
],
[
0.33177,
-0.39108,
-0.2673
],
[
-0.0061,
0.29943,
0.28018
],
[
0.24737,
-0.29895,
-0.31828
],
[
-0.35572,
0.10609,
0.30872
],
[
-0.3314,
0.11629,
0.25161
],
[
0.01252,
0.09238,
0.71654
],
[
-0.00368,
-0.54803,
-0.08674
],
[
-0.44576,
0.45346,
0.33152
],
[
-0.37085,
0.45955,
0.0619
],
[
0.02826,
0.627,
0.46861
],
[
-0.03702,
0.48445,
0.05437
],
[
0.48882,
-0.03446,
-0.45433
],
[
-0.35167,
-0.49232,
0.02617
],
[
-0.06147,
-0.08218,
-0.44463
]
]
| null | [
[
0.05650693521197071,
-0.0030699790930892963,
-0.0024637246974668387
],
[
-0.0030699790930892963,
0.06021595194414994,
0.0033521034737303943
],
[
-0.0024637246974668387,
0.0033521034737303943,
0.0686923389070623
]
]
| true | null | null | -71,240.076945 | null | 0.478856 | 1.091094 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:59:31 | 1418520817833818145951382454391034070551138821449677850823706681670730131090889586165612522659878561495705778749580791215338261212133224138978496723656033 | PO_1418520817833818145951382 | {"config-type": "cryst", "masses": [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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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_rs", "hash": "7583248193253721435988354141533753145514240242908978894587514962002194664664794927268285074587946246183169942703624997915635946341177724680919346281268912", "id": "MD_7583248193253721435988354"} | MD_7583248193253721435988354 | null | [
"main_gst_gap_22_pbesol_cryst_conv_rs",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_rs",
"refitted_gst_gap_22_pbe_cryst_conv_rs"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 1406273767071132006707161449852327314605448826215494871175572494191996670598183618102625281075154051885906052137085104224587301570332698112212964795321113 | CO_1406273767071132006707161 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge4Sb18Te32 | Ge2Sb9Te16 | A16B9C2 | [
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.07407407407407407,
0.3333333333333333,
0.5925925925925926
]
| 3 | 54 | [
[
12,
0,
0
],
[
0,
12,
0
],
[
0,
0,
12
]
]
| [
[
3,
9,
0
],
[
6,
0,
6
],
[
9,
6,
3
],
[
6,
6,
6
],
[
0,
3,
3
],
[
0,
3,
9
],
[
3,
0,
9
],
[
3,
3,
6
],
[
0,
6,
0
],
[
0,
9,
3
],
[
0,
6,
6
],
[
3,
9,
6
],
[
6,
0,
0
],
[
6,
3,
3
],
[
9,
3,
0
],
[
9,
3,
6
],
[
6,
6,
0
],
[
6,
9,
3
],
[
9,
9,
0
],
[
6,
9,
9
],
[
9,
6,
9
],
[
9,
9,
6
],
[
3,
0,
0
],
[
3,
3,
3
],
[
0,
0,
3
],
[
0,
3,
0
],
[
3,
0,
6
],
[
3,
3,
9
],
[
0,
0,
9
],
[
0,
3,
6
],
[
3,
6,
0
],
[
3,
9,
3
],
[
0,
6,
3
],
[
0,
9,
0
],
[
3,
6,
6
],
[
3,
9,
9
],
[
0,
6,
9
],
[
0,
9,
6
],
[
9,
0,
0
],
[
9,
3,
3
],
[
6,
0,
3
],
[
6,
3,
0
],
[
9,
0,
6
],
[
9,
3,
9
],
[
6,
0,
9
],
[
6,
3,
6
],
[
9,
6,
0
],
[
9,
9,
3
],
[
6,
6,
3
],
[
6,
9,
0
],
[
9,
6,
6
],
[
9,
9,
9
],
[
6,
6,
9
],
[
6,
9,
6
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2909044996773397038665562551803786718300240278595200231229955666354354988763047046556565973405158540472932460769311556147673347210597422368336782652592886 | 1 | CASTEP | PBEsol | null | [
[
-0.23507,
-0.018,
0.01101
],
[
0.19528,
0.16831,
0.02135
],
[
-0.02197,
-0.0148,
0.01397
],
[
-0.34122,
-0.18854,
0.11551
],
[
0.45148,
-0.63576,
-0.20681
],
[
0.41617,
-0.73237,
0.20058
],
[
-0.5318,
0.22363,
0.27193
],
[
0.10737,
0.00973,
-0.04656
],
[
0.71103,
0.07129,
-0.12405
],
[
0.26585,
0.63304,
-0.13307
],
[
0.55252,
0.29693,
0.15228
],
[
-0.30227,
0.06939,
-0.03037
],
[
-0.17126,
0.34191,
0.04866
],
[
-0.41714,
-0.22864,
-0.1575
],
[
0.07819,
-0.63617,
-0.15002
],
[
-0.05555,
-0.7142,
0.11168
],
[
-0.80083,
-0.33279,
-0.16239
],
[
-0.32529,
0.25909,
0.03517
],
[
0.54129,
0.68568,
-0.16
],
[
-0.17353,
0.11761,
-0.03204
],
[
0.00823,
-0.01565,
-0.04249
],
[
0.32418,
0.73369,
0.12562
],
[
-0.07435,
-0.21459,
-0.12458
],
[
-0.10928,
-0.09597,
-0.0837
],
[
0.01244,
0.0435,
-0.02757
],
[
0.20072,
-0.25317,
0.09089
],
[
0.106,
-0.07908,
-0.1389
],
[
0.09918,
0.04587,
0.14371
],
[
0.14517,
0.06201,
0.0013
],
[
-0.05991,
-0.37248,
-0.0406
],
[
0.10017,
0.24206,
-0.09651
],
[
0.04431,
0.05242,
-0.29195
],
[
-0.16389,
-0.04103,
-0.01298
],
[
0.20994,
0.20805,
-0.06835
],
[
0.33447,
-0.00913,
0.10304
],
[
-0.19825,
-0.19408,
0.2832
],
[
0.25268,
0.54601,
-0.01371
],
[
-0.03267,
0.13392,
0.22544
],
[
0.15284,
-0.09336,
-0.05315
],
[
0.04107,
0.11574,
0.06426
],
[
0.00015,
-0.06521,
0.27887
],
[
-0.29217,
0.03097,
-0.11233
],
[
-0.28882,
-0.03135,
0.05084
],
[
-0.37758,
-0.30218,
-0.04305
],
[
0.39621,
0.19773,
-0.36525
],
[
-0.00035,
0.05138,
0.25398
],
[
-0.01084,
0.02117,
0.45351
],
[
-0.01665,
-0.10085,
0.02107
],
[
0.17273,
0.04912,
0.37156
],
[
-0.50979,
-0.01919,
0.0969
],
[
-0.50829,
0.00178,
-0.40371
],
[
0.32839,
0.2856,
0.00671
],
[
-0.23055,
-0.2722,
-0.32708
],
[
0.00128,
-0.03688,
-0.10432
]
]
| null | [
[
0.041342631948248755,
0.007582555532191171,
-0.0003898311353597219
],
[
0.007582555532191171,
0.051526709507224905,
0.002955607982922457
],
[
-0.0003898311353597219,
0.002955607982922457,
0.043636381923425276
]
]
| true | null | null | -71,237.497875 | null | 0.395693 | 0.888117 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:14:08 | 9546220332242857988917780657812762284471834283171847019634847911413935792076584617441811934738847182918663342160797662407441473310263309692910313168871444 | PO_9546220332242857988917780 | {"config-type": "cryst", "masses": [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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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_rs", "hash": "7583248193253721435988354141533753145514240242908978894587514962002194664664794927268285074587946246183169942703624997915635946341177724680919346281268912", "id": "MD_7583248193253721435988354"} | MD_7583248193253721435988354 | null | [
"main_gst_gap_22_pbesol_cryst_conv_rs",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_rs",
"refitted_gst_gap_22_pbe_cryst_conv_rs"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 1409639809317159073156003588054795777127301471154695224098586293218111993913147472356360480218001547438113882072015859067996523396283129268568058981075478 | CO_1409639809317159073156003 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge2Sb4Te8 | GeSb2Te4 | A4B2C | [
32,
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
]
| 3 | 14 | [
[
6.004973,
0,
0
],
[
-0.238519,
5.970829,
0
],
[
0.476604,
0.019039,
12.462928
]
]
| [
[
-0.04131559,
0.00149174,
0.06971762
],
[
3.17292169,
3.16509979,
6.04981682
],
[
2.66669298,
2.87147901,
0.14061922
],
[
3.13701406,
0.09350224,
3.05192181
],
[
0.35159987,
-0.24225458,
6.09717595
],
[
0.30697768,
3.03839449,
9.17379928
],
[
-0.02111008,
2.99239163,
0.072447
],
[
0.0203621,
-0.2451429,
2.97139883
],
[
0.0337967,
2.78041595,
6.44767087
],
[
3.11631784,
3.21751389,
3.32700356
],
[
3.60755506,
-0.17051705,
6.41637646
],
[
3.0287894,
2.94114179,
9.40059965
],
[
3.32770441,
0.18529815,
12.409138
],
[
0.44504313,
0.20330316,
9.61649495
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3160878164881284254023084269590823256372628293757539726201577767094512073320020634162350971288069023061644595952499969140910625771536622509391775160821746 | 1 | CASTEP | PBEsol | null | [
[
-0.01149,
0.01751,
-0.46172
],
[
-0.22739,
-0.63513,
0.35799
],
[
0.73407,
1.05158,
-0.51692
],
[
-0.24476,
0.37089,
0.01722
],
[
0.41663,
0.15679,
-0.41549
],
[
-0.72293,
0.26167,
1.3268
],
[
-1.18938,
0.15982,
0.03133
],
[
0.4737,
0.10047,
0.62073
],
[
0.39405,
0.0474,
-1.04835
],
[
-0.06658,
-0.58079,
-0.29457
],
[
-0.90292,
0.57953,
-0.04332
],
[
1.10132,
0.09199,
0.12632
],
[
0.35023,
-1.07918,
0.37705
],
[
-0.10455,
-0.54252,
-0.07705
]
]
| null | [
[
0.04833620511707502,
0.0025897302086753684,
-0.01577394420365333
],
[
0.0025897302086753684,
0.05010191759910315,
0.0027301592901538057
],
[
-0.01577394420365333,
0.0027301592901538057,
-0.04377794363025088
]
]
| true | null | null | -19,154.589011 | null | 0.921329 | 1.533459 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:58:48 | 9363993519847768392620543169273792514612387999340642687121805965816399328948071867760910114067801508050344073665826318823468603787851209296367407021417277 | PO_9363993519847768392620543 | {"config-type": "cryst", "masses": [72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "6159760513734166712532463331893871487593796740418568028978318453433170404136800633460279345241710771659802263754315865661267150823968884694803040894986177", "id": "MD_6159760513734166712532463"} | MD_6159760513734166712532463 | null | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 1425802383854740413754331991329382721470277224150806627861598649477353705183636819926087468038540811336548256746894089325625310854351572052563966561174365 | CO_1425802383854740413754331 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge48Sb32Te96 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 176 | [
[
16.943853,
0,
0
],
[
0,
14.673801,
0
],
[
0,
0,
20.861649
]
]
| [
[
0.52005768,
1.54343441,
2.68748107
],
[
0.90985102,
12.95030438,
7.1508726
],
[
0.86127299,
3.77382281,
19.65780668
],
[
2.2637157,
5.47149355,
2.81582194
],
[
1.99225824,
7.92445417,
20.01360211
],
[
0.18338332,
8.81893973,
2.25933745
],
[
0.14197254,
6.94609316,
6.25209017
],
[
0.60672549,
11.85220515,
19.9852094
],
[
2.8370618,
10.02310118,
16.6561909
],
[
6.34404966,
0.80817426,
20.44439516
],
[
4.8273715,
1.74672525,
2.65887975
],
[
5.09132284,
0.49070658,
12.08110611
],
[
6.80839596,
5.67563547,
2.67717542
],
[
6.13525056,
5.60448221,
13.2867008
],
[
4.58309197,
6.54740598,
16.96930339
],
[
4.60110328,
11.24510598,
20.11259063
],
[
7.31459356,
10.19120425,
17.63929611
],
[
7.22480809,
12.36239854,
3.03628784
],
[
7.35020954,
10.15650071,
6.09786
],
[
10.77349477,
0.65139937,
19.81009672
],
[
9.76087929,
1.73403241,
2.93304354
],
[
7.69196706,
0.21388532,
9.93377485
],
[
10.29720306,
2.05845548,
15.39789968
],
[
10.76969935,
6.28267594,
12.42110926
],
[
9.19117612,
6.29861169,
16.10329462
],
[
8.85524729,
8.9385899,
2.7660669
],
[
8.97199043,
9.17859459,
13.75439811
],
[
10.76400621,
10.06270577,
16.64770021
],
[
11.07570533,
12.92349534,
2.50281375
],
[
11.29029923,
10.68879284,
6.52343764
],
[
13.39530187,
11.53010055,
10.41540774
],
[
13.29489259,
13.54760145,
15.9239053
],
[
13.73909264,
1.86847378,
3.24146216
],
[
13.47920783,
14.0287994,
6.73211672
],
[
13.95299184,
1.56770488,
11.92789816
],
[
12.68969205,
4.04982234,
19.83590258
],
[
15.66410073,
4.43172268,
2.75037894
],
[
15.09119517,
3.42561352,
6.83266987
],
[
12.90760695,
3.6094469,
10.26040569
],
[
15.60140847,
8.00640734,
20.84220594
],
[
13.44830224,
7.94443988,
16.32640995
],
[
13.65289926,
9.54577711,
2.9502544
],
[
13.7372966,
7.20100643,
6.43857245
],
[
13.16579738,
11.88630707,
20.18389575
],
[
15.65230781,
12.5555938,
3.25581497
],
[
15.8041925,
9.36757847,
6.77532119
],
[
16.70860454,
12.50069911,
12.05310977
],
[
5.08959456,
3.04947998,
9.38411212
],
[
2.15844355,
1.14605321,
19.72808958
],
[
0.98780969,
13.82700529,
15.90079059
],
[
2.16356059,
3.58849271,
11.69710573
],
[
2.01284502,
3.23495682,
16.1551984
],
[
2.98857374,
2.63227447,
6.64587466
],
[
1.91455373,
6.85043465,
12.26370812
],
[
0.63532671,
5.66696325,
16.13460795
],
[
16.33609394,
5.79085415,
10.95839474
],
[
2.2485679,
12.37429899,
3.19316744
],
[
3.02764626,
9.71822362,
6.65440707
],
[
5.16897652,
13.95629615,
16.59840413
],
[
4.1269465,
13.85359422,
7.05739155
],
[
5.42237184,
3.99592547,
20.5299905
],
[
6.85668594,
3.05364734,
16.1037953
],
[
6.22386692,
1.95256933,
7.19941765
],
[
7.09867805,
7.54171741,
20.18089167
],
[
4.53366675,
9.08683931,
2.47865596
],
[
4.81935705,
6.75842992,
6.22738998
],
[
5.14334047,
9.05991289,
13.2686972
],
[
9.13976847,
13.38770104,
12.41820949
],
[
8.54837716,
14.37030277,
16.79289729
],
[
9.17501168,
13.61790363,
5.78157654
],
[
11.25959697,
5.18924299,
2.85093209
],
[
10.83610231,
3.36967699,
6.62774589
],
[
11.71560689,
7.26972384,
20.48490848
],
[
8.95801175,
6.55594614,
6.46517106
],
[
9.50707731,
11.29939905,
20.4082002
],
[
14.32389279,
0.08730912,
19.67539305
],
[
14.79130591,
3.19564571,
15.34889567
],
[
13.46380586,
9.35561932,
12.21299345
],
[
15.44000133,
10.21519591,
16.21450807
],
[
15.65449356,
7.02251431,
4.08247868
],
[
10.06520783,
4.82153221,
18.57990614
],
[
2.74017685,
13.45110653,
12.30509763
],
[
2.4331034,
0.56387015,
4.38395037
],
[
2.87432134,
0.96089918,
14.5488097
],
[
0.68278644,
0.96907249,
12.20081025
],
[
0.78084052,
0.8138677,
8.02303556
],
[
0.2202362,
14.15249955,
0.59501595
],
[
16.80620114,
1.53691924,
17.95770746
],
[
0.60387892,
3.91384022,
4.86938008
],
[
0.19946304,
3.61082623,
13.89339928
],
[
2.01830094,
5.59626488,
7.50558322
],
[
2.53739282,
2.88454645,
1.32148116
],
[
2.77675863,
5.49561728,
18.4491036
],
[
2.54444146,
7.79300626,
4.08460657
],
[
2.82764102,
7.63442649,
15.17960339
],
[
16.44660175,
3.0599424,
10.63689587
],
[
0.92045787,
9.11282661,
8.39116022
],
[
0.39582535,
6.3627362,
0.92087491
],
[
0.31596897,
8.96409297,
18.36490599
],
[
0.31515567,
10.93130675,
4.99788784
],
[
1.31829954,
11.02549788,
14.51520159
],
[
2.98584578,
9.39770379,
11.44340722
],
[
2.81844051,
11.77939375,
8.86127748
],
[
2.28235394,
10.29280565,
0.99074057
],
[
2.93655611,
12.59600545,
18.12578977
],
[
7.0888845,
0.46024377,
3.99452597
],
[
7.56432901,
1.05143654,
14.29830302
],
[
6.09138293,
12.52410383,
11.44380359
],
[
2.98210118,
0.39366873,
9.87840803
],
[
4.22013769,
13.96360371,
0.84867274
],
[
4.59469851,
1.918306,
18.41000887
],
[
4.54754376,
4.3874665,
4.28957227
],
[
4.41558504,
3.72940522,
14.18529547
],
[
6.9163283,
2.72498354,
11.11900858
],
[
7.19801986,
4.98511574,
8.04815298
],
[
7.268591,
2.88975565,
1.76992316
],
[
6.69336414,
5.30801273,
18.25940863
],
[
6.93903306,
7.87242087,
4.2320567
],
[
6.87935681,
7.65893174,
15.18360882
],
[
4.06430508,
5.39869682,
10.07970209
],
[
5.44253502,
8.92805411,
7.67883921
],
[
4.70283418,
6.47264297,
1.11082022
],
[
4.43310498,
8.66970717,
18.73649368
],
[
4.8092924,
11.30650117,
4.26626981
],
[
5.28761737,
11.82909392,
14.51499297
],
[
7.14717135,
9.30939685,
11.47490831
],
[
6.72784488,
13.10029997,
8.01533761
],
[
7.28006199,
10.43110622,
0.92611118
],
[
6.55750832,
13.03020322,
18.57829979
],
[
11.81499953,
0.69407079,
4.55879185
],
[
11.46200824,
-0.08639934,
14.14809915
],
[
10.75089167,
10.65260725,
12.33259328
],
[
9.29199204,
0.87347268,
8.00211132
],
[
8.94457528,
14.08470659,
0.97569932
],
[
8.71842567,
1.71514723,
18.65429878
],
[
8.84533513,
3.74814366,
4.51287536
],
[
8.64307636,
4.4235934,
14.28369987
],
[
10.2534032,
3.51183677,
10.98399198
],
[
12.09379369,
5.66285459,
8.32938887
],
[
11.00389729,
2.85951295,
0.88991622
],
[
13.10280013,
5.09260133,
16.88629489
],
[
11.61519761,
8.04219675,
4.45717476
],
[
11.1657958,
8.00165303,
14.73600128
],
[
8.09916173,
6.32471638,
11.23819118
],
[
9.1243665,
9.04371301,
7.7807275
],
[
8.99081505,
6.52586484,
0.99977367
],
[
9.25988344,
8.69224613,
18.69510417
],
[
9.47884885,
10.93670671,
4.3127287
],
[
8.80063725,
11.34610576,
15.23630535
],
[
10.94489879,
8.48679824,
10.48879902
],
[
11.47680022,
12.75829769,
8.2811776
],
[
11.46849773,
10.15810015,
1.33291334
],
[
11.04639247,
12.70159812,
18.23639823
],
[
15.43510455,
0.50307659,
4.82417288
],
[
15.49159536,
0.4268462,
14.54209225
],
[
11.70269567,
13.91429973,
10.93089909
],
[
13.07389392,
1.69486804,
8.16355963
],
[
12.97639899,
14.16639564,
1.08495178
],
[
12.72989982,
1.96809421,
17.91769482
],
[
13.3594995,
4.27540268,
4.90812016
],
[
12.2068939,
3.88598935,
14.20129636
],
[
14.93919186,
13.97330309,
10.43960725
],
[
15.43329156,
6.00899488,
8.25353592
],
[
15.27459543,
2.73352369,
0.41239308
],
[
15.53329418,
5.57443026,
18.17299968
],
[
16.40680064,
7.88857672,
14.02438957
],
[
14.10119973,
6.13125699,
13.44449831
],
[
13.27940591,
9.32015275,
8.56539671
],
[
13.54610216,
6.43234871,
1.4468388
],
[
13.17779363,
9.38413052,
18.54709077
],
[
13.52280436,
11.62729981,
4.52443271
],
[
14.17519353,
11.94699791,
13.8707018
],
[
16.08649404,
9.4693853,
11.37220641
],
[
15.35670535,
11.99339647,
8.38577791
],
[
15.4353926,
10.54419721,
0.74515724
],
[
15.85209278,
12.3169978,
18.25920001
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8990474471139532521369691733235584198750333577496037620688729904434226420880829109061250718844520389269714791842872249749817481944533737864910826922800917 | 1 | CASTEP | PBEsol | null | [
[
-0.30539,
0.12903,
0.38878
],
[
-0.25279,
-0.27911,
0.04928
],
[
-0.8817,
-0.14289,
0.41958
],
[
0.68855,
-1.23725,
0.43252
],
[
0.94114,
-0.59759,
0.18169
],
[
0.26635,
0.04393,
1.29833
],
[
0.29674,
0.22976,
0.21113
],
[
1.33791,
-0.52877,
0.98892
],
[
-0.26401,
0.22657,
0.11469
],
[
-0.00503,
-0.37386,
-0.02177
],
[
-0.6404,
-0.24162,
0.3602
],
[
0.25483,
-0.11891,
-0.15669
],
[
-0.24668,
-0.96306,
0.12428
],
[
0.73248,
0.64948,
-0.44849
],
[
0.75485,
0.59896,
-0.84408
],
[
-0.0735,
0.66212,
0.01628
],
[
-0.67793,
0.32503,
-1.01024
],
[
0.01878,
0.52713,
-0.07502
],
[
-0.3345,
0.44374,
-0.22944
],
[
0.84592,
-0.70737,
0.46101
],
[
-0.39224,
-0.82745,
0.42388
],
[
-0.43874,
-0.25219,
1.05515
],
[
0.03593,
-0.06844,
0.24936
],
[
-0.41822,
-0.56922,
-0.66329
],
[
0.17428,
0.40525,
0.65981
],
[
0.76301,
-0.67402,
-1.21106
],
[
-1.09206,
-0.24973,
-0.69599
],
[
0.2005,
0.39283,
0.45431
],
[
-0.20523,
-0.24876,
0.53533
],
[
0.48038,
-1.15374,
0.30336
],
[
-0.42116,
0.17868,
-0.12169
],
[
0.23623,
0.41649,
-0.00825
],
[
0.46118,
0.39249,
-0.72331
],
[
0.16404,
-0.35397,
-0.15141
],
[
-0.04172,
-0.13589,
0.03623
],
[
0.20456,
0.03647,
-0.24444
],
[
-0.03125,
0.21589,
0.10699
],
[
0.37914,
-0.49417,
0.28727
],
[
-0.46069,
-0.00462,
0.11625
],
[
-1.37185,
-0.00016,
-1.88983
],
[
0.52498,
-0.60268,
-0.3273
],
[
0.03353,
-1.03394,
0.22743
],
[
-0.77772,
0.36736,
-0.41202
],
[
-0.27573,
-0.23614,
0.01422
],
[
0.37047,
0.50275,
-0.05541
],
[
-0.84461,
0.34418,
-0.13174
],
[
-0.32062,
-0.39007,
0.53037
],
[
-0.79561,
-0.36657,
-0.27192
],
[
-0.11516,
-0.98269,
0.5689
],
[
-0.13614,
-0.58851,
0.18307
],
[
1.40042,
0.47975,
-0.46302
],
[
0.6324,
-1.17714,
0.47582
],
[
0.01762,
0.12862,
-0.51582
],
[
0.15501,
-0.18644,
0.06495
],
[
-0.59716,
1.56675,
-0.23918
],
[
-0.35579,
1.10855,
0.66757
],
[
0.23275,
0.70469,
-0.19018
],
[
-0.38249,
1.11771,
-0.59385
],
[
-1.44687,
0.79395,
-1.67746
],
[
0.189,
0.19783,
0.28594
],
[
-0.54963,
-0.33671,
-0.18539
],
[
-0.69135,
0.33084,
0.26709
],
[
0.07635,
0.14184,
-0.45078
],
[
-1.45158,
0.48557,
-0.14681
],
[
0.33738,
0.2397,
-0.12688
],
[
-0.64484,
-1.77207,
-0.46347
],
[
-0.82364,
0.00681,
0.57266
],
[
-0.29105,
0.18652,
-0.39569
],
[
0.5779,
-0.5576,
-0.47624
],
[
-0.4428,
0.50152,
0.376
],
[
-0.39428,
0.22271,
0.29399
],
[
0.5457,
-0.16689,
0.36207
],
[
-0.75452,
0.55761,
-1.04598
],
[
0.7516,
-0.33056,
-0.4192
],
[
0.26771,
0.81872,
-0.62841
],
[
1.23676,
1.03406,
-1.03204
],
[
-0.49403,
-0.64608,
0.74014
],
[
-0.19012,
-0.1602,
0.63909
],
[
0.13066,
0.01381,
-0.82892
],
[
-0.65123,
0.32636,
-0.5837
],
[
0.49535,
0.29216,
0.14397
],
[
-0.00647,
-1.0303,
0.24556
],
[
0.55792,
-0.45005,
0.06249
],
[
0.30302,
-0.7587,
0.51572
],
[
0.31833,
-1.14878,
0.05022
],
[
-0.4549,
0.75412,
-0.22264
],
[
-0.1471,
-0.10463,
0.23431
],
[
0.06874,
0.34,
-0.65056
],
[
-0.06623,
-0.04461,
-0.5929
],
[
0.13271,
0.83747,
-0.15471
],
[
1.21055,
-0.23262,
0.36585
],
[
0.34568,
0.47355,
-0.45972
],
[
-0.9135,
-0.50245,
1.22646
],
[
-0.28756,
0.54891,
0.96112
],
[
-0.09287,
0.05238,
-0.38051
],
[
-1.00232,
-0.44694,
-1.18506
],
[
-0.01289,
-0.79397,
0.94311
],
[
0.60599,
-0.93722,
0.05329
],
[
0.06529,
0.24455,
-0.3684
],
[
0.19373,
0.2591,
-0.826
],
[
-0.53962,
0.68866,
0.30818
],
[
-0.47826,
-0.06571,
-0.40112
],
[
0.00929,
0.20432,
-0.51243
],
[
0.55355,
-0.18629,
-0.32979
],
[
-0.27699,
0.0374,
0.22688
],
[
0.29882,
-0.52944,
0.84441
],
[
0.21795,
-0.88273,
-0.52978
],
[
0.19783,
0.54267,
0.14239
],
[
0.94622,
0.54531,
-0.04348
],
[
0.45293,
0.04092,
0.07335
],
[
0.64925,
0.14838,
-0.448
],
[
0.01935,
-0.681,
-0.09635
],
[
-0.06103,
-0.15882,
0.48303
],
[
0.44439,
-0.15813,
0.81747
],
[
-0.45291,
-0.04481,
-0.254
],
[
-0.6074,
0.07812,
-1.14651
],
[
0.80703,
0.02229,
0.15047
],
[
-0.50728,
0.34069,
1.05352
],
[
0.27149,
-0.06873,
0.85435
],
[
-0.15681,
0.17471,
0.30029
],
[
0.64115,
0.72055,
1.91727
],
[
-0.11585,
-0.26,
-0.38915
],
[
0.67288,
0.63352,
-0.03274
],
[
-0.12345,
0.68709,
0.63082
],
[
-0.30815,
-0.21532,
0.00904
],
[
0.73377,
-0.22654,
-0.79892
],
[
0.02281,
-0.74788,
-0.33484
],
[
-1.39724,
-0.82976,
0.33981
],
[
1.44344,
-1.52618,
2.24088
],
[
-1.45895,
-0.7743,
0.61956
],
[
0.02533,
0.17711,
-0.08486
],
[
-0.5165,
0.89204,
-0.417
],
[
0.75662,
1.23046,
-0.82732
],
[
0.23015,
-0.49482,
0.03277
],
[
-1.03942,
1.09954,
-0.3056
],
[
0.24559,
0.70849,
0.10027
],
[
-0.16373,
-0.03826,
-0.376
],
[
0.53424,
0.40277,
-0.00832
],
[
-0.7887,
-0.08157,
-0.10792
],
[
0.45777,
0.50624,
-0.39822
],
[
-0.38606,
0.8119,
0.4038
],
[
-0.18392,
-0.25903,
0.25062
],
[
0.37431,
-0.59542,
0.67255
],
[
0.26471,
0.40961,
0.03344
],
[
0.09925,
0.48319,
0.17867
],
[
1.02435,
-0.57632,
0.83559
],
[
0.98801,
0.10442,
-0.66553
],
[
-0.23202,
1.29065,
0.19218
],
[
-0.53022,
0.32992,
0.74265
],
[
0.3691,
-0.77188,
0.14046
],
[
-0.50073,
0.01947,
-0.3465
],
[
0.18642,
0.21126,
-0.61261
],
[
0.33755,
0.40669,
-0.15334
],
[
0.65342,
-0.14458,
-0.15689
],
[
-0.87831,
-0.43151,
0.14581
],
[
-0.13004,
0.52593,
0.76456
],
[
0.24371,
0.64633,
-0.01009
],
[
0.01369,
-0.1218,
1.00668
],
[
-0.1338,
-0.51616,
0.15357
],
[
-0.18653,
0.0373,
-0.16105
],
[
-0.57772,
-0.61621,
-0.79911
],
[
0.38826,
1.00075,
0.67482
],
[
0.05651,
-0.64358,
-0.36768
],
[
0.12771,
0.02538,
-0.08404
],
[
0.56713,
0.17684,
0.96223
],
[
0.18536,
-0.09322,
0.20511
],
[
0.40965,
0.31087,
-0.25689
],
[
-0.179,
-0.50309,
-0.92715
],
[
0.68805,
-0.20971,
0.29156
],
[
0.00498,
-0.47846,
0.40683
],
[
-0.7719,
0.23883,
0.57144
],
[
0.49914,
-0.65655,
0.11741
],
[
0.75218,
0.34904,
-0.30114
],
[
0.63705,
-0.11214,
-1.35556
],
[
-0.09279,
0.85331,
0.56512
],
[
-1.77548,
0.94005,
-1.76904
]
]
| null | [
[
0.16138537034926329,
-0.04447970388606345,
0.02141685719480142
],
[
-0.04447970388606345,
0.0667231929283999,
0.008770864973344642
],
[
0.02141685719480142,
0.008770864973344642,
0.17273473666858555
]
]
| true | null | null | -252,616.174892 | null | 0.909887 | 3.071529 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:15:51 | 7495672993491745966387340295588704187032869113795672736653347294858003435174519451313593988007858766288272143712991039660805661406095119175243210921167870 | PO_7495672993491745966387340 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "6618865922658743579828373541443980294193653758865000274489834741134889933261632236742712082179704660729737301106416460708819766125013130430103339128830449", "id": "MD_6618865922658743579828373"} | MD_6618865922658743579828373 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:09 | 1432532423939265816130524194547741348653372529801295183860025963527907554001172100824696179064639706538404644300857729220866027900570383620900331163172237 | CO_1432532423939265816130524 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb96Te144 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 240 | [
[
17.912585,
0,
0
],
[
0,
17.912585,
0
],
[
0,
0,
23.883447
]
]
| [
[
0.64211243,
3.43488147,
2.86075928
],
[
3.24387958,
-0.07399689,
2.85786938
],
[
2.87572222,
2.06394178,
23.08459346
],
[
0.16893359,
0.20864579,
6.40979174
],
[
0.69452466,
3.45856191,
9.41695655
],
[
3.83370518,
3.51358937,
5.64595134
],
[
1.42718521,
17.53330393,
12.16438888
],
[
3.73912673,
2.41877218,
14.38179975
],
[
1.47981238,
0.3528421,
18.07329696
],
[
3.68289913,
17.26459724,
20.6889882
],
[
0.52637922,
9.09484634,
4.21232355
],
[
0.1683783,
9.00917045,
0.91882009
],
[
2.4306124,
6.28473792,
8.98545431
],
[
2.91265797,
9.51505768,
6.21805543
],
[
16.79870881,
6.28543651,
11.09789743
],
[
17.53849857,
8.74161017,
15.38430743
],
[
2.53808791,
8.92261684,
12.10439366
],
[
17.53439659,
4.79890691,
17.08550148
],
[
0.49340215,
8.75251893,
21.89429023
],
[
3.35205368,
8.38889346,
18.6234044
],
[
3.57508328,
12.01069276,
3.44024336
],
[
3.15732597,
14.06019699,
0.29092427
],
[
0.41069975,
12.13889313,
6.61729113
],
[
0.37901239,
15.06989359,
9.25416698
],
[
3.18836848,
15.31859192,
6.73656506
],
[
0.078278,
14.82309399,
15.56949968
],
[
2.95371362,
11.74150243,
15.35368885
],
[
0.27436706,
12.11709351,
17.63030679
],
[
0.61409715,
15.03249211,
21.69058831
],
[
3.16687338,
14.67889768,
18.22469414
],
[
6.32977016,
1.85427497,
3.16149965
],
[
9.3246469,
17.74250501,
3.40456149
],
[
6.04071478,
1.66624657,
6.11261001
],
[
9.45884798,
0.81099229,
9.61922546
],
[
7.67267666,
2.75006544,
12.0684013
],
[
9.36484274,
17.44719813,
15.32359571
],
[
6.97462322,
2.97956148,
20.49761014
],
[
7.78995035,
17.52760772,
21.69500675
],
[
5.53844589,
5.67739382,
21.15710376
],
[
6.28672622,
7.10491936,
2.9556721
],
[
11.5300981,
6.24918144,
1.59457834
],
[
7.91204253,
8.69288794,
0.51253877
],
[
5.76360709,
5.71133816,
5.78535902
],
[
6.52820578,
8.69573604,
9.10511038
],
[
7.52736977,
2.96637781,
9.06145144
],
[
5.62378145,
5.72907162,
11.98609894
],
[
5.92967466,
8.76147523,
15.13699434
],
[
9.58710209,
5.91541625,
15.21151069
],
[
9.27529773,
8.94271476,
12.23190738
],
[
6.93922795,
5.53038523,
17.12230587
],
[
9.92113598,
8.1573733,
20.12529108
],
[
5.9264504,
11.13120275,
0.15734415
],
[
6.06106347,
14.28299373,
3.47919726
],
[
10.11380374,
10.91759517,
2.9562453
],
[
8.9713749,
14.70999393,
0.72046806
],
[
8.20690159,
12.33750787,
5.78024796
],
[
6.48184801,
15.00449474,
9.43033128
],
[
8.91924927,
11.80120507,
8.54993966
],
[
6.25122348,
11.59359821,
12.26169004
],
[
6.93329889,
16.10149727,
14.47430034
],
[
8.82130326,
14.18669567,
13.58628989
],
[
6.9020056,
14.43650458,
19.13730453
],
[
8.7089197,
15.91479439,
17.51151052
],
[
12.15309781,
17.57129652,
23.2925944
],
[
15.17790647,
17.52200108,
2.71265803
],
[
12.15530106,
0.0034213,
6.61442511
],
[
14.90250048,
0.36758416,
9.46816266
],
[
15.19209324,
3.36611506,
5.92954339
],
[
11.90350385,
3.38066008,
15.8491032
],
[
15.49750281,
0.56505249,
16.49319199
],
[
12.88459404,
0.04189754,
16.55259013
],
[
12.33469559,
3.03030783,
21.87558949
],
[
14.95140184,
2.48483379,
18.6523989
],
[
11.99969443,
9.20121127,
1.70570802
],
[
14.37990081,
6.92428886,
3.11819896
],
[
15.11240015,
8.54926483,
0.48201573
],
[
13.79279793,
9.53941879,
7.97105267
],
[
14.03979456,
6.2633503,
9.53615883
],
[
11.07060447,
5.31885551,
9.37587702
],
[
12.0375079,
9.85023797,
21.07370276
],
[
15.77269386,
6.01567298,
20.96520026
],
[
15.16230461,
14.45319911,
1.16773337
],
[
11.99530585,
13.85620848,
5.08309014
],
[
14.66859794,
14.89759243,
6.78043895
],
[
12.27900537,
12.29820766,
11.24279831
],
[
11.45149768,
14.54190223,
14.61389908
],
[
14.9366956,
12.12300466,
14.83269534
],
[
15.03209803,
15.44989116,
12.98399713
],
[
11.86029869,
11.65439353,
17.37819312
],
[
11.98020554,
14.50530682,
21.60128811
],
[
15.65060168,
12.01169586,
21.89589042
],
[
14.85540829,
14.77410307,
18.9111044
],
[
2.82739407,
7.27915508,
2.74714572
],
[
3.08746689,
13.87229398,
9.70608956
],
[
5.36206067,
17.21200589,
23.17489678
],
[
8.03216433,
10.54519253,
18.57910061
],
[
0.47498802,
2.59598138,
15.06489021
],
[
14.3869942,
9.50346823,
16.00620851
],
[
12.73140561,
12.01660391,
23.44618885
],
[
12.29749115,
16.62950654,
4.07580576
],
[
1.57777631,
17.22389984,
0.2663482
],
[
3.33888793,
3.0009491,
2.56919016
],
[
0.19598159,
0.04438739,
3.46835417
],
[
17.89739513,
1.7375924,
0.74516355
],
[
3.34184351,
0.59940883,
6.0723664
],
[
3.55136701,
3.40720653,
8.80749875
],
[
0.25063289,
0.49245279,
9.49507931
],
[
0.17613445,
3.23832668,
6.21237117
],
[
4.26384008,
17.7962965,
13.208406
],
[
6.27841478,
2.49432746,
17.70219597
],
[
0.82557313,
17.6553961,
15.42660502
],
[
0.64467393,
2.51684358,
12.09130553
],
[
3.15533767,
2.85094912,
17.27210285
],
[
3.70240593,
2.40664536,
20.13749552
],
[
0.46624667,
-0.04752209,
20.77150551
],
[
-0.03736565,
2.82549533,
19.09620112
],
[
3.14095387,
5.69770669,
22.65349725
],
[
16.65510362,
6.40765408,
4.73367531
],
[
0.73146041,
6.05158772,
1.12168609
],
[
2.77324432,
6.63059411,
5.82309486
],
[
3.03032574,
9.46284249,
9.48237331
],
[
17.39510833,
6.61139182,
8.0929299
],
[
17.09410525,
9.43559745,
7.24693044
],
[
2.53966421,
6.1016713,
12.12390643
],
[
2.54088227,
8.61849697,
15.26880708
],
[
17.32000086,
6.16635365,
14.162693
],
[
17.39530537,
8.84989175,
11.94370583
],
[
4.00505697,
5.37857607,
18.31320619
],
[
3.2528717,
9.75098433,
21.20928909
],
[
1.206126,
6.27013917,
20.50830992
],
[
0.26834844,
9.03700661,
18.24449351
],
[
2.90760662,
11.21240049,
0.69149744
],
[
3.32568636,
15.01730224,
3.67482657
],
[
0.45834722,
12.02980548,
3.47962716
],
[
0.15193455,
14.46310477,
0.99474557
],
[
3.672474,
12.41619786,
6.54064915
],
[
3.41130851,
16.69859538,
9.72569787
],
[
17.77449688,
15.20760554,
6.28263627
],
[
3.00161187,
11.97490341,
12.44160405
],
[
3.12293381,
14.57720794,
15.46438863
],
[
0.16656913,
11.74639256,
14.67301062
],
[
0.55541552,
14.61740378,
12.78440316
],
[
3.88742502,
11.69030826,
18.05920573
],
[
3.77941213,
14.41619171,
21.27389381
],
[
0.71399564,
12.29759863,
20.89959243
],
[
0.22286838,
15.15300798,
18.6195114
],
[
9.43681551,
17.67490291,
0.14072127
],
[
9.16126621,
2.55446001,
2.96400742
],
[
6.31031709,
17.10560513,
2.52304734
],
[
5.86821658,
2.15393461,
23.19070762
],
[
9.08418836,
17.55639325,
6.21208456
],
[
11.84600445,
2.74868617,
8.3838064
],
[
6.61622822,
0.09676378,
9.8888457
],
[
8.47566202,
3.68028389,
5.87031244
],
[
10.63660045,
3.1172376,
12.25189783
],
[
9.12531565,
2.93026604,
16.28261164
],
[
6.15522993,
1.29823251,
14.93830794
],
[
4.70393438,
2.77722092,
11.4626932
],
[
9.03141788,
0.59713393,
19.33900024
],
[
9.43819477,
2.59902652,
23.20159847
],
[
5.85911699,
16.79020034,
18.0112
],
[
9.86313503,
5.3740621,
22.8370893
],
[
9.17446779,
7.72168549,
3.45048935
],
[
6.8215781,
5.89438687,
0.55775014
],
[
3.43423662,
8.19249988,
23.72820459
],
[
8.48601549,
6.24447043,
7.8402908
],
[
9.29926476,
8.70990489,
9.2004531
],
[
5.42058108,
6.06339211,
8.81712378
],
[
5.5875622,
9.06303359,
5.94289423
],
[
8.39648839,
5.50290733,
10.99660774
],
[
9.19309687,
8.76566677,
15.24251141
],
[
4.75659738,
5.61935704,
14.90510995
],
[
6.41657455,
8.76837157,
12.19240416
],
[
11.57339282,
5.77388891,
17.47320148
],
[
6.75392226,
8.22259302,
21.80630361
],
[
8.64325216,
5.65600619,
19.62039501
],
[
6.24024306,
8.32279602,
18.10219594
],
[
8.96496219,
11.63259391,
0.133604
],
[
9.17545298,
14.11950556,
3.66207281
],
[
6.40564787,
10.68100575,
2.80004756
],
[
6.19641097,
13.98499996,
0.21822306
],
[
9.72966836,
14.78520887,
7.2833527
],
[
9.42685611,
15.02769154,
10.32949529
],
[
6.1934733,
11.90289482,
9.09245216
],
[
6.19927698,
15.64300674,
6.54458991
],
[
9.27524399,
11.55259631,
11.88870225
],
[
8.45085309,
17.48280835,
12.26959546
],
[
6.2657685,
11.63280886,
15.61358853
],
[
5.4950437,
14.60409473,
12.08289856
],
[
8.80190393,
14.9931919,
21.09300059
],
[
6.34329416,
11.62229418,
20.8401943
],
[
9.17604409,
11.99829725,
16.24740744
],
[
15.62389401,
17.46249548,
0.08132314
],
[
15.44620117,
3.41745253,
3.11311178
],
[
12.45399341,
1.1728265,
1.96505837
],
[
13.20949251,
3.58941335,
0.67470738
],
[
15.05479328,
0.19730712,
5.97026466
],
[
14.90359315,
3.34945636,
9.46202462
],
[
12.42839633,
0.90232856,
10.73439137
],
[
12.4211059,
2.75269859,
5.02813433
],
[
15.98289804,
0.29272746,
13.33510768
],
[
15.06910543,
3.41822277,
15.56391096
],
[
11.86610237,
0.97980049,
13.98619433
],
[
11.79470281,
5.82370381,
12.59849441
],
[
14.7676008,
17.7499029,
19.73840312
],
[
15.27049663,
2.41864679,
21.51210731
],
[
11.5755065,
17.13059319,
20.4032944
],
[
11.66999539,
1.93033181,
18.57430003
],
[
15.43849876,
5.80584496,
0.04650107
],
[
15.60770104,
10.95599975,
4.19775464
],
[
10.69379533,
5.34472129,
4.30064453
],
[
10.62730382,
8.48791423,
23.38148859
],
[
14.29599826,
6.21577447,
6.76541626
],
[
0.41763192,
12.19669704,
9.58098806
],
[
13.19319206,
9.26193494,
4.89316897
],
[
10.47649776,
10.65970768,
5.98686366
],
[
14.29870306,
2.62820612,
12.50329499
],
[
14.21730828,
5.86124859,
13.95729536
],
[
12.52960243,
8.45470429,
13.71540381
],
[
13.79600428,
9.59586135,
11.24229675
],
[
14.80720553,
5.69711557,
17.85770109
],
[
15.63729263,
8.9571523,
20.61041166
],
[
12.80970152,
5.78723379,
20.53520268
],
[
11.91400062,
8.7647174,
17.98480879
],
[
16.85640525,
11.61210192,
0.64867442
],
[
15.84559808,
14.15549195,
3.70909932
],
[
12.96280039,
12.51989381,
2.88803418
],
[
11.99430274,
15.3005002,
0.82424164
],
[
15.26440635,
12.24129938,
7.50897962
],
[
15.53940035,
15.17179828,
9.61397111
],
[
12.04289958,
12.02120744,
8.32744147
],
[
12.58339392,
15.2792917,
8.92108842
],
[
15.34940156,
12.53270131,
11.8019098
],
[
15.12080115,
15.62149373,
16.20570694
],
[
12.05490102,
11.77240164,
14.21129582
],
[
12.46440062,
15.80749801,
12.19070843
],
[
15.24570561,
11.90939709,
18.00570681
],
[
15.09649377,
14.92720193,
22.01619135
],
[
10.38700649,
12.02620506,
19.95249434
],
[
12.06009567,
15.194601,
17.81769632
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13190307542865433229285222518276518688891954126693985839629104013384521199733017839046998593209038763258759544814495572499680898839574693187270872898950420 | 1 | CASTEP | PBEsol | null | [
[
-1.15563,
0.69446,
0.6242
],
[
-0.39687,
0.24642,
0.29962
],
[
0.08422,
0.03694,
-0.0509
],
[
0.15222,
0.86297,
-0.15709
],
[
-0.63077,
0.17096,
-0.89708
],
[
-0.37691,
0.00645,
0.05959
],
[
-0.02398,
-0.45108,
0.17879
],
[
-0.72965,
1.08024,
-0.26474
],
[
0.32661,
0.00826,
0.62112
],
[
-0.00072,
0.64063,
-0.24676
],
[
-0.1995,
-0.23628,
-0.39083
],
[
-0.36612,
-0.54891,
0.48225
],
[
0.09994,
0.76396,
0.18966
],
[
-0.45754,
-0.22155,
0.37407
],
[
0.04433,
-0.42302,
-0.49621
],
[
-0.12199,
0.47456,
-0.13453
],
[
-0.64712,
0.23194,
1.05529
],
[
0.14571,
0.49117,
-0.40125
],
[
-0.00917,
0.34572,
-0.61582
],
[
-0.64627,
0.29835,
-0.38483
],
[
0.2837,
-0.46944,
0.50582
],
[
-0.0699,
0.72743,
-0.06336
],
[
0.12145,
0.13071,
0.12635
],
[
0.40719,
0.13686,
-0.15741
],
[
0.56608,
0.50715,
0.03068
],
[
0.04874,
0.09237,
0.14954
],
[
0.83833,
-0.75967,
-0.29287
],
[
-0.10055,
-0.52507,
1.09958
],
[
-0.12621,
-0.1294,
0.35398
],
[
0.23514,
-0.10384,
0.2905
],
[
-0.03453,
1.00418,
0.23637
],
[
0.25498,
-0.96747,
-0.20646
],
[
0.77375,
0.01713,
0.00429
],
[
0.13425,
0.12808,
-0.68216
],
[
0.00144,
-0.16574,
0.26125
],
[
0.78087,
0.90509,
-0.81439
],
[
0.11128,
0.19851,
0.26868
],
[
-0.07914,
0.00659,
-0.22776
],
[
0.51171,
-0.19897,
-0.7668
],
[
-0.54515,
0.13137,
1.03918
],
[
-0.12604,
-0.64487,
0.287
],
[
-0.05046,
-0.30142,
0.1888
],
[
0.30018,
0.64392,
-0.42808
],
[
-1.42023,
0.82492,
-0.42009
],
[
0.10379,
-0.11806,
0.19902
],
[
-0.82113,
-0.54165,
0.1317
],
[
0.22239,
-0.04842,
0.56721
],
[
0.04491,
-0.01907,
0.1635
],
[
0.67215,
-1.96593,
0.59461
],
[
0.07458,
-0.28817,
-0.14218
],
[
-0.954,
0.52678,
-0.67591
],
[
-0.01815,
-0.0047,
-0.86055
],
[
0.38496,
-0.48704,
0.27985
],
[
-0.28109,
0.48552,
-0.25331
],
[
0.48682,
-0.50401,
-0.06714
],
[
-0.47645,
-0.12369,
0.19612
],
[
0.3318,
0.00458,
0.28823
],
[
0.50497,
0.11828,
0.62254
],
[
-0.79007,
1.49724,
0.03922
],
[
-0.63499,
-0.34193,
0.08241
],
[
0.15017,
-0.3035,
-0.34239
],
[
-0.92874,
-1.20518,
0.16473
],
[
0.48022,
-0.14033,
0.4118
],
[
0.96593,
1.61748,
-0.40801
],
[
-0.33472,
0.19869,
1.19704
],
[
-0.48001,
0.34468,
0.23867
],
[
0.81113,
-0.31218,
-0.44511
],
[
-0.10695,
-0.33551,
0.498
],
[
0.41282,
-0.21327,
0.18348
],
[
1.86911,
0.12222,
-0.67587
],
[
-1.68461,
-0.46443,
0.2551
],
[
0.13545,
0.22155,
-0.2771
],
[
-0.50004,
0.94801,
0.54531
],
[
1.18377,
0.45032,
0.84004
],
[
0.07265,
0.47439,
-0.1579
],
[
0.2857,
0.13168,
0.36284
],
[
0.32057,
0.02702,
0.10863
],
[
-0.49304,
0.03596,
0.48698
],
[
0.28407,
-0.12845,
-0.08003
],
[
0.8559,
0.95754,
0.2397
],
[
-0.46629,
-0.06725,
-0.24284
],
[
-0.8445,
0.1984,
-1.19758
],
[
-0.04621,
0.43141,
0.65377
],
[
-0.50109,
0.51458,
-0.64698
],
[
1.06078,
-0.11014,
0.00628
],
[
0.00027,
0.55392,
0.41561
],
[
-0.03866,
0.12348,
-0.33905
],
[
1.15559,
-0.36182,
-0.08971
],
[
-0.17076,
0.32795,
0.39276
],
[
0.32272,
-0.86985,
0.4443
],
[
0.11161,
-0.21799,
-0.05825
],
[
-0.01109,
0.06825,
0.36863
],
[
-0.1804,
0.11075,
0.01105
],
[
0.45956,
-0.6161,
0.24615
],
[
-0.73929,
-0.06834,
-0.0226
],
[
0.31759,
-0.01828,
0.92885
],
[
-0.05363,
0.92922,
0.25347
],
[
0.54496,
-0.01977,
-0.09554
],
[
0.08743,
-0.53365,
-0.73327
],
[
-0.15264,
-0.58009,
-0.25294
],
[
0.80655,
-0.50338,
-0.04016
],
[
1.28791,
0.08125,
-0.23053
],
[
0.12651,
0.11233,
0.34183
],
[
-0.28838,
0.5766,
-0.87949
],
[
-0.63547,
-0.92981,
-0.25753
],
[
-0.00151,
-0.38211,
-0.66449
],
[
-0.33816,
-0.15321,
-0.20069
],
[
0.58819,
-0.03948,
0.3107
],
[
-0.48773,
-0.82819,
-0.54293
],
[
0.33142,
0.15647,
-0.35033
],
[
-0.06127,
-0.4222,
-0.93881
],
[
0.14339,
0.21664,
0.52916
],
[
-0.44282,
-0.73857,
-0.72129
],
[
-0.08973,
-0.17624,
1.0571
],
[
0.03158,
0.34685,
0.58997
],
[
0.10856,
-0.33386,
0.10408
],
[
-0.28444,
-1.27187,
0.02341
],
[
0.47397,
0.3284,
-0.49973
],
[
-0.0276,
-0.47384,
0.6738
],
[
-0.27626,
-0.55378,
-0.00311
],
[
0.34162,
-0.24685,
-1.33062
],
[
0.29617,
-0.11854,
0.47429
],
[
-0.03196,
-0.2349,
-0.16116
],
[
0.01316,
-0.75195,
-0.46137
],
[
0.70094,
-0.06774,
0.11216
],
[
0.12427,
-0.81558,
0.46841
],
[
0.27298,
1.00845,
-0.04897
],
[
0.44325,
1.22026,
0.79157
],
[
0.09472,
0.45268,
-0.36861
],
[
-0.28818,
-0.00854,
-0.14701
],
[
0.01596,
0.00871,
0.05618
],
[
-0.12667,
0.0194,
-0.3842
],
[
-0.98809,
-0.01171,
-0.24887
],
[
0.52747,
-0.22962,
0.44902
],
[
0.72185,
0.324,
-0.48276
],
[
-0.4305,
0.10081,
0.07624
],
[
0.2777,
0.40513,
-0.03934
],
[
0.5616,
-0.72231,
0.30974
],
[
0.63506,
-0.02455,
-0.7452
],
[
0.08244,
0.72099,
-0.59354
],
[
-0.82426,
-0.2512,
-0.16605
],
[
-0.04374,
0.47033,
-0.95402
],
[
-0.31338,
0.01105,
1.0796
],
[
-0.14687,
-0.39835,
0.38195
],
[
-0.67694,
-0.99008,
0.02123
],
[
0.05106,
0.18158,
-0.03457
],
[
-0.60079,
-0.3068,
0.47899
],
[
-0.2005,
0.38451,
0.16613
],
[
0.34201,
-0.35829,
-0.36356
],
[
-0.21604,
0.00104,
0.54637
],
[
0.00817,
0.41392,
0.72277
],
[
-0.27524,
0.20803,
-0.37729
],
[
-0.63931,
-0.25463,
-0.32802
],
[
-0.49885,
0.14122,
0.36638
],
[
-0.03808,
-0.00984,
-0.17807
],
[
-0.81304,
-0.48488,
-0.19493
],
[
1.21514,
0.14906,
0.24323
],
[
0.12461,
0.65738,
0.44873
],
[
-0.18503,
0.35864,
-0.51201
],
[
-0.16611,
0.81558,
-0.32721
],
[
-0.46054,
0.3282,
0.22386
],
[
0.21703,
-0.16278,
0.1391
],
[
-0.22812,
0.06528,
-0.10712
],
[
0.14215,
-0.50584,
-0.27408
],
[
0.44908,
0.66924,
0.86234
],
[
0.39924,
-0.81088,
-1.1013
],
[
0.91963,
0.49748,
-0.17868
],
[
-0.02853,
-0.4032,
0.26388
],
[
1.19029,
0.04543,
0.07412
],
[
0.2183,
-0.19284,
0.45956
],
[
-0.28321,
-0.03788,
0.1263
],
[
0.30135,
-0.0237,
-0.18095
],
[
-0.63906,
-0.82889,
-0.41667
],
[
-0.61564,
-0.08196,
-0.47602
],
[
0.16222,
0.56035,
-0.66885
],
[
-0.20191,
-0.96403,
-0.08711
],
[
0.08545,
-0.26995,
-0.14227
],
[
0.47518,
0.14594,
-0.15282
],
[
0.15503,
0.50166,
-0.31392
],
[
-0.20668,
0.16091,
1.40959
],
[
-0.77233,
0.48848,
0.34185
],
[
-0.01904,
-0.20408,
0.04421
],
[
-0.38755,
-0.31675,
0.1221
],
[
-0.65776,
-0.03912,
0.46566
],
[
-0.42577,
-0.20461,
-0.79796
],
[
0.05277,
1.61511,
-0.1744
],
[
0.05854,
0.38916,
0.31323
],
[
-0.71098,
-0.04382,
-0.74045
],
[
-0.06596,
-0.08553,
0.61266
],
[
0.26209,
-0.51481,
0.76021
],
[
0.16374,
-0.29998,
-0.52966
],
[
0.25388,
0.55611,
-0.20873
],
[
-0.03451,
-0.02479,
-1.19081
],
[
-0.19474,
-0.15844,
-0.28422
],
[
-0.2051,
0.10475,
0.33121
],
[
0.2166,
0.04856,
0.10532
],
[
0.41265,
0.18905,
0.48786
],
[
0.89034,
0.36607,
0.03234
],
[
-0.23918,
-0.27407,
0.04675
],
[
-0.67553,
-0.19747,
0.0794
],
[
-0.08028,
0.11243,
-0.21719
],
[
0.01044,
0.04289,
-0.66469
],
[
0.19802,
-0.05277,
0.23271
],
[
-1.17757,
0.11182,
-0.25064
],
[
0.25356,
-1.0189,
0.32292
],
[
-0.41356,
0.5951,
0.56152
],
[
0.34396,
0.34976,
-0.14239
],
[
0.80711,
0.26364,
-0.42602
],
[
0.15946,
-0.12767,
-0.18802
],
[
-0.31131,
-0.49273,
0.01534
],
[
0.3938,
0.1595,
-0.18131
],
[
-0.27715,
-0.19004,
-1.14456
],
[
-0.09373,
0.23708,
-0.1091
],
[
0.14022,
0.01272,
-0.14463
],
[
0.62919,
-0.34769,
-0.26987
],
[
-0.04846,
-0.14561,
-0.66633
],
[
0.10135,
0.07378,
0.37319
],
[
0.77768,
0.00764,
0.13402
],
[
0.04278,
0.41327,
-0.04265
],
[
-0.2553,
0.30859,
-0.45132
],
[
0.32113,
-0.07597,
0.50959
],
[
-0.175,
-0.31133,
0.54885
],
[
0.07878,
-0.10595,
0.31529
],
[
-0.08883,
0.31533,
0.08283
],
[
-0.72665,
0.5935,
-0.34425
],
[
0.2094,
0.36838,
1.70462
],
[
-0.36585,
-0.39138,
-0.4654
],
[
0.30448,
-1.45354,
0.5009
],
[
0.2054,
-0.64388,
0.17559
],
[
-1.0752,
0.36409,
0.69731
],
[
0.30771,
-0.11034,
-0.07567
],
[
-0.36746,
0.35958,
-0.47373
],
[
-0.56593,
-0.22818,
0.20649
],
[
0.18967,
-0.73195,
-1.15456
],
[
0.08805,
-0.2337,
0.28082
],
[
-0.94376,
-0.19961,
-0.19534
],
[
0.00797,
-0.02298,
0.06133
],
[
0.19462,
-0.20876,
-0.87954
],
[
0.47127,
-0.00194,
0.22376
],
[
-0.46823,
-0.53062,
0.23757
]
]
| null | [
[
0.13176273895724028,
0.02323365118390406,
-0.027551338037562274
],
[
0.02323365118390406,
0.3481471248870486,
0.007009561455015898
],
[
-0.027551338037562274,
0.007009561455015898,
0.1908920319363365
]
]
| true | null | null | -310,595.767447 | null | 0.769138 | 2.161071 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:56:00 | 7209193328903030065623159487052080371046819762668150563561545020215644171482582366281965665587411678439812017998405907423932987343328705182594725397399502 | PO_7209193328903030065623159 | {"config-type": "iter_6", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "10777048120809009227309672395765308208465436897299362160231714591812677073762634094035286335286536364985928043125856410500708598918713462060854864646473292", "id": "MD_1077704812080900922730967"} | MD_1077704812080900922730967 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 1447898425708731820163095668806409318661642852678542663559546453556897149314850123674047453626584876761352474531910183814069791166572888630641943048780493 | CO_1447898425708731820163095 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
SbTe | SbTe | AB | [
51,
52
]
| [
"Sb",
"Te"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
8.8,
10,
10
],
[
11.2,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12424000628013313707675782360028263903363283345611579737875414850408660297246068131344102382131882509421061554875898097693812986217401686590170477548554340 | 1 | CASTEP | PBEsol | null | [
[
-2.89135,
0,
0.00001
],
[
2.89135,
0,
-0.00001
]
]
| null | []
| null | null | null | -2,948.589343 | null | 2.89135 | 2.89135 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:18:10 | 5951269560454337460417822542562743049537923483782283609368799884052163024298817193233314826334956052539771552389652469996865881045679908619397900756702422 | PO_5951269560454337460417822 | {"config-type": "dimer", "masses": [121.76, 127.6], "sub-config": "dimer", "hash": "6515008115902207792427764327069119881771508369463765552696522573764978900341385467272551511968839744382490372532353233233123211419700549454455532510838416", "id": "MD_6515008115902207792427764"} | MD_6515008115902207792427764 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 1481620324733959469238911326282698709614162166639198722769819565061240416250349860537713725081766304363917151522398449431707813276074002450308562571417514 | CO_1481620324733959469238911 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
GeSb | GeSb | AB | [
32,
51
]
| [
"Ge",
"Sb"
]
| [
0.5,
0.5
]
| 2 | 2 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
]
| [
[
8.1,
10,
10
],
[
11.9,
10,
10
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9046196707170758453688471450880206577124771653875338658747386994835152911252635739856886871871679435356044531806500513138920060105013795819976157041414039 | 1 | CASTEP | PBEsol | null | [
[
1.98983,
-0.00001,
0
],
[
-1.98983,
0.00001,
0
]
]
| null | []
| null | null | null | -4,912.77321 | null | 1.98983 | 1.98983 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:30:48 | 72739008670562265954206449952216092140955335232256360226413108535125354498884869222235274404324746792246382997647433586480795152928131846899002762427493 | PO_7273900867056226595420644 | {"config-type": "dimer", "masses": [72.63, 121.76], "sub-config": "dimer", "hash": "2476909026557004540199065918619711435370016570595460498664850021951465726236656764379458641489718363378303496598795948492948614158804944841913182154056778", "id": "MD_2476909026557004540199065"} | MD_2476909026557004540199065 | null | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:03 | 1483057671207217302006135706385843140932085660055368111724508420946075973839899288938604757101343612691412407076521468999759032522896915475379380239661157 | CO_1483057671207217302006135 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
GeSb4Te7 | GeSb4Te7 | A7B4C | [
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
]
| 3 | 12 | [
[
4.177256,
0,
0
],
[
-1.964717,
3.687987,
0
],
[
0,
0.201016,
23.201602
]
]
| [
[
0.12526312,
0.21521786,
11.6036316
],
[
0.04611144,
2.53962247,
1.82283386
],
[
2.23856749,
1.60115468,
21.58509999
],
[
0.08200308,
2.32774512,
7.76622583
],
[
2.02946417,
1.23890654,
15.2056107
],
[
0.00276873,
0.12635625,
-0.02870038
],
[
0.24256058,
2.5836669,
13.30992381
],
[
2.29455998,
1.19994141,
9.90153887
],
[
0.08904141,
2.45147944,
19.40143481
],
[
2.17544918,
1.08347077,
3.6423963
],
[
-0.12908517,
0.08456166,
6.21438668
],
[
0.06988631,
0.16231298,
17.00960486
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8304555456297275246112141542359010456600783481071594672949348278038738364628431298955929691587130526082323923489995287389035415216151152336611464674411758 | 1 | CASTEP | PBEsol | null | [
[
0.03703,
-0.38353,
-0.05781
],
[
0.19052,
-0.30881,
0.95235
],
[
-0.62021,
0.02082,
-2.94038
],
[
-0.17602,
0.84699,
1.4979
],
[
0.59334,
0.43485,
0.62211
],
[
0.42915,
-0.43919,
0.94366
],
[
-0.36707,
-0.01158,
-0.56944
],
[
-0.30897,
0.30218,
-0.16836
],
[
0.08306,
0.34098,
1.42252
],
[
-0.12717,
0.65488,
-0.43637
],
[
0.50766,
-0.95075,
-1.12186
],
[
-0.24132,
-0.50682,
-0.14431
]
]
| null | [
[
0.032601508696615045,
-0.015102514713901139,
0.010079914350300567
],
[
-0.015102514713901139,
0.030622303051316347,
0.0007285126542073783
],
[
0.010079914350300567,
0.0007285126542073783,
0.016948992619374822
]
]
| true | null | null | -16,049.622538 | null | 1.147665 | 3.00515 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:32:26 | 9647622685763766736099706397382108143897324270106403415292218213622187135690058963500572908615826040877248540729040226471586217845202039151025366074724213 | PO_9647622685763766736099706 | {"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"} | MD_1160691421349734141100859 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 1499906756995087421666806596107232421174520859721786944349848880156043355786751264692248621414444311667794186852750705616760908420511252120644385174490932 | CO_1499906756995087421666806 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge104Sb26Te144 | Ge52Sb13Te72 | A72B52C13 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.3795620437956204,
0.0948905109489051,
0.5255474452554745
]
| 3 | 274 | [
[
17.215149,
0,
0
],
[
0,
18.259417,
0
],
[
0,
0,
25.82268
]
]
| [
[
1.17169747,
1.1969413,
3.14613204
],
[
16.80969781,
3.83312637,
1.42972432
],
[
0.76409439,
0.92365261,
7.62739993
],
[
16.43010378,
4.21750536,
5.57511661
],
[
0.6027368,
0.59889062,
12.16119115
],
[
16.62699343,
4.8947654,
9.78692483
],
[
16.43120554,
4.41061695,
13.40780685
],
[
0.78874648,
0.48639435,
24.81451093
],
[
16.46549812,
3.74003987,
23.00150056
],
[
16.39419297,
11.07919342,
0.57966752
],
[
1.2221895,
7.17178773,
13.23440755
],
[
16.54040123,
10.86599646,
9.71041223
],
[
14.26660714,
7.33334706,
15.41009745
],
[
16.03820091,
9.99768815,
14.84878986
],
[
2.72013126,
8.23154604,
17.79730093
],
[
12.74690543,
10.42119706,
16.72299997
],
[
1.00858393,
6.78350123,
24.78150954
],
[
13.39030441,
10.77049971,
22.37189198
],
[
1.35870563,
13.65130619,
3.26047487
],
[
16.00259998,
16.62450532,
1.73962231
],
[
16.13229891,
15.87139567,
5.01050371
],
[
16.35230852,
16.432891,
9.86178478
],
[
15.88359166,
15.92409234,
14.53680024
],
[
2.91247612,
11.1129916,
21.36999782
],
[
17.04330738,
17.19180715,
19.32269828
],
[
1.6398118,
12.28710863,
25.41251255
],
[
16.22329819,
15.49550731,
23.41691002
],
[
5.31634788,
0.99473652,
7.7059267
],
[
5.40393856,
1.16805491,
3.91688739
],
[
5.46333083,
0.74354172,
11.43810446
],
[
3.14921885,
3.87417354,
9.96850992
],
[
3.7587212,
4.06043786,
14.45019097
],
[
6.32558599,
1.49223259,
20.46018734
],
[
3.45437458,
3.44337912,
18.86029155
],
[
6.93457189,
0.98624589,
24.73681048
],
[
7.19646595,
7.04720373,
2.35048362
],
[
2.92967406,
7.89367379,
0.10336819
],
[
4.03600561,
9.27034253,
4.8200098
],
[
5.68244524,
6.88538878,
12.04028936
],
[
3.14928771,
9.97842446,
9.98258328
],
[
3.42429972,
9.78248266,
14.00219329
],
[
6.60908507,
7.06389284,
18.82499195
],
[
4.51847737,
10.00630659,
18.20289776
],
[
6.21649359,
8.38123674,
23.0604021
],
[
15.87940837,
10.39640078,
22.82100003
],
[
3.02463282,
16.41850258,
0.021407
],
[
4.93153766,
13.54280874,
7.56496069
],
[
3.17137475,
16.61479131,
5.82249789
],
[
3.0208627,
16.09520134,
9.99890321
],
[
5.68588827,
13.13949473,
15.89200031
],
[
5.75602279,
13.55210278,
25.56830078
],
[
3.15278239,
16.06419685,
23.20839188
],
[
10.35379314,
0.64572602,
7.26301609
],
[
9.71860579,
1.28573685,
3.53259427
],
[
10.49160041,
1.05999568,
12.23550882
],
[
7.55920636,
3.78744131,
9.95025328
],
[
8.07962031,
3.6418042,
13.91480934
],
[
12.49859412,
3.01665654,
21.68438895
],
[
9.30272222,
2.89072134,
18.52939973
],
[
7.94045305,
10.4421041,
2.32509993
],
[
4.67661573,
9.15521691,
1.75286934
],
[
14.44810646,
7.48663486,
3.15282011
],
[
7.17544625,
10.25359388,
9.65724333
],
[
8.98663487,
10.45389968,
14.75099937
],
[
6.81633825,
11.50350575,
18.96069013
],
[
7.17906144,
9.41629005,
0.24722634
],
[
9.78278386,
13.5533079,
4.31119972
],
[
6.84894374,
11.09579123,
5.16936484
],
[
9.54540417,
13.17270861,
11.69731252
],
[
7.25489417,
16.37959176,
9.28043879
],
[
11.96430476,
13.71599931,
15.39739269
],
[
8.77435486,
16.21870804,
14.32531249
],
[
7.53526008,
15.93249168,
18.63509196
],
[
8.2260868,
16.93840296,
21.79651103
],
[
14.00660674,
0.91687837,
2.85877726
],
[
12.28870703,
4.04599466,
5.59941575
],
[
11.88850646,
4.24796207,
9.36183188
],
[
13.33779821,
2.77650869,
15.47320808
],
[
14.23980315,
1.51847138,
20.28918955
],
[
14.3242951,
1.17999656,
24.84319992
],
[
13.97009341,
7.18252427,
7.38562217
],
[
12.50730499,
10.09219889,
5.52638921
],
[
8.34712651,
7.70739121,
6.23145167
],
[
11.58550262,
11.69639823,
13.81849075
],
[
11.38830309,
7.62796275,
21.51119623
],
[
13.70480797,
7.41007313,
25.20061164
],
[
13.30209399,
13.17040793,
3.01213815
],
[
11.52349365,
15.96939396,
0.88450426
],
[
11.95530124,
16.01929694,
5.5613273
],
[
12.41969709,
16.14260279,
9.63573304
],
[
16.34060222,
10.48220178,
20.44768916
],
[
12.47210001,
15.81630701,
17.460599
],
[
14.07970227,
13.34630089,
25.11149757
],
[
16.30820331,
1.21039849,
1.1650935
],
[
3.99398343,
11.86469528,
2.3284827
],
[
3.32360831,
14.18930165,
1.43266811
],
[
4.74807582,
16.31299967,
7.94845331
],
[
8.06070086,
4.20258742,
22.51629241
],
[
10.87079849,
8.90387603,
0.89359384
],
[
7.15797288,
8.8341981,
4.17297091
],
[
12.11490288,
3.39672631,
0.96822139
],
[
12.04700633,
17.38269109,
19.29390599
],
[
11.15080289,
6.77488279,
7.63543078
],
[
14.14680692,
16.086309,
7.45678948
],
[
1.41527461,
0.84186868,
16.44370187
],
[
0.27514973,
1.81368963,
20.20970734
],
[
1.33195329,
6.84912558,
7.35460914
],
[
0.54795819,
13.3184005,
7.64617302
],
[
0.89341459,
12.88110572,
12.2463027
],
[
16.87089767,
12.1745028,
18.45521117
],
[
3.47398264,
3.79456248,
1.23819751
],
[
5.6020505,
0.67669399,
16.56039456
],
[
5.32700406,
7.14463598,
8.05510098
],
[
6.42674221,
6.48384594,
16.09310734
],
[
5.48483255,
13.55210278,
3.81940678
],
[
5.35053717,
12.99009618,
11.94490038
],
[
4.71280198,
14.08889312,
19.97190628
],
[
8.31462431,
4.3208354,
1.21970847
],
[
9.99955702,
6.89411678,
11.63069001
],
[
8.14753407,
15.69829639,
0.95931256
],
[
10.01489572,
12.41450458,
20.48910874
],
[
13.95690661,
0.81740106,
7.12501969
],
[
12.55950132,
6.80621595,
10.05819209
],
[
15.36780858,
3.08463635,
17.21931188
],
[
10.47269817,
6.53170387,
15.59669214
],
[
8.87559715,
10.09150503,
21.96859336
],
[
13.81870339,
13.04100344,
12.15551016
],
[
15.87360687,
15.33049696,
17.84370428
],
[
10.74769296,
13.58639396,
23.14760529
],
[
11.63570199,
9.48815912,
9.43852523
],
[
0.73286611,
4.56556637,
20.14879164
],
[
2.61973251,
7.47290378,
2.8811397
],
[
3.34292371,
15.84170585,
13.98161262
],
[
12.66410056,
5.44168971,
13.94089025
],
[
11.80229299,
0.84707261,
1.17480283
],
[
9.4300971,
11.06350858,
17.560791
],
[
10.5900022,
16.45850896,
23.95559695
],
[
10.33900533,
4.56335698,
20.62320591
],
[
13.95740585,
10.31919996,
3.12914072
],
[
8.25640268,
11.57979359,
24.51780833
],
[
10.31280387,
0.45434907,
15.19099201
],
[
9.73511511,
3.49961812,
15.97941008
],
[
1.60204177,
4.06631739,
3.40208644
],
[
16.20890633,
0.73331645,
5.25796246
],
[
1.03117021,
3.85576805,
7.84668613
],
[
15.99569671,
0.96333032,
9.61579793
],
[
1.72795337,
4.17519829,
12.30850954
],
[
16.29539523,
1.3416837,
14.0941995
],
[
2.03467568,
3.77376501,
16.42650396
],
[
14.86960216,
4.42235776,
19.76609952
],
[
3.3096124,
3.90338861,
22.14160532
],
[
16.13439916,
0.88890494,
22.81059349
],
[
1.4290123,
3.7797541,
24.60940138
],
[
15.91499209,
7.54705527,
0.95977737
],
[
1.54518013,
10.6460983,
3.63777004
],
[
16.44680247,
7.1570889,
5.34309983
],
[
1.02383656,
10.20469516,
7.65169907
],
[
16.51440636,
7.73972864,
9.31351764
],
[
1.1688914,
9.85102851,
12.09929418
],
[
15.61649862,
6.93306412,
12.94839555
],
[
1.29235845,
10.39870146,
15.90320735
],
[
13.77580324,
7.89818386,
20.31570944
],
[
1.55716187,
8.67159799,
20.35129309
],
[
16.13749789,
7.82967453,
22.86959832
],
[
2.02785848,
10.11279551,
23.99190363
],
[
16.38250389,
13.64319901,
1.64911381
],
[
1.17689645,
16.61999524,
3.32089994
],
[
16.26979631,
13.04989577,
4.85435397
],
[
0.94883015,
16.5630989,
7.5864968
],
[
15.92549333,
13.76190348,
9.62734067
],
[
0.73665344,
16.11240171,
11.96449979
],
[
15.87050814,
12.95350431,
14.48740145
],
[
1.08830729,
15.79620339,
16.00050721
],
[
0.41669268,
12.79119635,
21.02911262
],
[
1.24580869,
16.36149668,
21.432592
],
[
16.38770286,
12.64999628,
24.05669274
],
[
0.5036464,
15.73859493,
25.41599861
],
[
3.43822677,
0.73950639,
1.39494117
],
[
6.15918436,
4.4217552,
3.45011663
],
[
3.19153369,
1.30237118,
5.63081613
],
[
5.56787843,
4.12819855,
7.77915982
],
[
3.14121381,
0.96700046,
9.72267801
],
[
5.50480212,
3.9406926,
12.09919089
],
[
3.14670544,
0.48922456,
14.23779943
],
[
5.66672781,
3.57165152,
16.68258748
],
[
2.62990667,
0.00199028,
18.84490123
],
[
7.09494822,
3.96072318,
19.74859174
],
[
2.81331686,
1.01268553,
22.75109804
],
[
5.35862829,
3.25390115,
24.0193015
],
[
4.82449386,
6.03851702,
25.00750964
],
[
3.5389354,
6.30548795,
5.656174
],
[
4.86684313,
10.36119662,
7.33996768
],
[
2.84633552,
6.94210253,
9.92884628
],
[
5.47085385,
10.03269145,
11.92610147
],
[
3.60287246,
6.76761554,
14.69700414
],
[
5.83047831,
10.2170933,
15.8411038
],
[
4.02805221,
6.24594399,
19.10929965
],
[
5.17055279,
9.04931229,
20.51960532
],
[
3.41601923,
7.19216524,
22.65410805
],
[
5.09978131,
10.76299509,
24.33289212
],
[
7.64364666,
14.14540602,
6.3128964
],
[
2.85885093,
13.58719738,
5.74719895
],
[
3.10736882,
13.0578934,
9.89587072
],
[
5.35473767,
15.99809776,
11.52830308
],
[
3.51426609,
12.80390491,
13.98391084
],
[
4.8533981,
15.59909298,
17.1295006
],
[
2.71730798,
11.89540761,
18.49479734
],
[
5.31724307,
16.59779179,
21.47408904
],
[
3.32811868,
13.59190831,
23.47299688
],
[
6.18903543,
16.57750558,
24.66719254
],
[
4.96343733,
16.84789103,
3.17133498
],
[
10.66029165,
4.26015936,
3.32960218
],
[
7.62796366,
1.11658161,
5.84261375
],
[
10.07160242,
3.76067301,
7.34590689
],
[
7.70247083,
0.93289187,
9.66362154
],
[
10.00809573,
4.26992815,
12.3170052
],
[
6.75033537,
0.59940188,
14.04880323
],
[
12.38370022,
1.99690462,
18.34079087
],
[
8.1671077,
0.39334436,
18.3273889
],
[
7.84014037,
6.53184995,
21.88918862
],
[
8.32123493,
1.30688125,
22.01238863
],
[
10.26819942,
3.51084766,
24.47150827
],
[
9.73439208,
7.55687884,
3.87598427
],
[
10.28649912,
10.77190569,
3.27279229
],
[
7.57566404,
4.32379343,
5.76256345
],
[
9.07482807,
10.39280367,
7.013569
],
[
7.69372553,
6.66328123,
10.16210255
],
[
9.33501784,
10.12289297,
11.43900825
],
[
7.63028771,
7.74997217,
13.87369964
],
[
12.05409898,
8.78086234,
14.41290302
],
[
9.39007188,
8.35972714,
19.70291142
],
[
12.37960301,
10.33039298,
19.67969683
],
[
9.96925836,
13.12839301,
8.2824955
],
[
9.99785272,
16.54279443,
3.43387416
],
[
9.68811776,
16.20220152,
7.63605053
],
[
7.48998424,
13.03209284,
9.88734924
],
[
10.42800765,
16.13049679,
12.17190756
],
[
7.9159731,
13.0892996,
13.83550789
],
[
9.85367585,
14.60660237,
16.74959733
],
[
7.47461111,
13.49969825,
21.07698787
],
[
10.58810853,
15.73510738,
20.20720254
],
[
7.5175457,
13.1085085,
1.69104985
],
[
7.78651518,
1.59149079,
1.7380213
],
[
14.60149343,
3.89546402,
2.91359881
],
[
12.08030043,
1.03498027,
4.98974228
],
[
14.62049896,
3.91825178,
7.52302466
],
[
11.97570119,
0.80608022,
9.39875831
],
[
14.71540607,
3.7146045,
11.29029544
],
[
13.1969955,
0.45741666,
12.22109976
],
[
16.45539283,
5.54282862,
16.18880619
],
[
12.60389919,
5.10038469,
23.23728746
],
[
12.09600065,
0.64437483,
23.48051128
],
[
14.58260841,
4.3026125,
25.14860476
],
[
12.17899488,
6.54065099,
1.44614755
],
[
16.30770407,
9.88409631,
5.00699183
],
[
12.67630611,
6.76138908,
5.04492535
],
[
14.27900205,
10.16830414,
7.47866129
],
[
13.87690781,
9.93074912,
11.5306013
],
[
14.93130126,
9.11172297,
17.33009118
],
[
12.3729924,
6.83683699,
17.95931242
],
[
11.36619884,
9.61663237,
23.41419864
],
[
8.777006,
7.36115615,
0.28087329
],
[
13.78499613,
10.55379695,
0.02628749
],
[
11.56549862,
12.90259706,
1.15788897
],
[
13.44320656,
16.28550098,
3.16309754
],
[
12.28269894,
12.80209723,
5.70647659
],
[
12.65000136,
13.32329402,
9.27992233
],
[
14.14759881,
15.80779812,
11.75190167
],
[
12.27529642,
16.59620322,
14.2296911
],
[
14.22570395,
17.63720911,
15.83490636
],
[
13.75130608,
13.08130197,
18.31589781
],
[
14.55950568,
16.59320868,
20.12679071
],
[
13.55980477,
13.58449498,
22.43921171
],
[
14.0951959,
16.42810703,
25.44590128
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6988920863500542541613819493031608880432935868429240501370580922829123545969459255619494834333972105716777526495548341447540226919999150729022783062644197 | 1 | CASTEP | PBEsol | null | [
[
-0.06725,
0.01068,
-0.12087
],
[
0.30328,
-0.23937,
-0.38637
],
[
-0.23371,
0.56849,
-0.04388
],
[
-0.06535,
-0.46499,
-0.62239
],
[
0.68623,
0.49627,
-0.58233
],
[
-0.32135,
0.63081,
0.29227
],
[
-0.34218,
-0.58873,
0.45193
],
[
0.15351,
0.11955,
0.23934
],
[
-0.60963,
0.07859,
-0.1404
],
[
0.30985,
-0.51854,
0.3398
],
[
-0.13121,
-0.27389,
-0.48398
],
[
-0.34388,
-0.52482,
0.41469
],
[
0.06574,
-1.04441,
0.26626
],
[
0.08142,
0.15394,
-0.05009
],
[
-0.44008,
0.06955,
-0.20019
],
[
-0.75913,
0.47305,
0.04431
],
[
-0.67593,
-0.32983,
-0.5362
],
[
0.78655,
0.66592,
-0.9068
],
[
0.42749,
-0.28885,
0.31908
],
[
-0.16855,
0.54602,
-0.31833
],
[
-0.32787,
0.57268,
0.40037
],
[
-0.5123,
0.75973,
-0.50192
],
[
0.90301,
-0.38366,
-0.41712
],
[
-0.32213,
-0.07414,
-0.49607
],
[
0.72805,
0.8466,
-0.2861
],
[
0.27925,
0.7207,
0.37708
],
[
-0.87855,
0.32897,
-1.47138
],
[
-0.056,
-0.43473,
0.06076
],
[
0.26668,
0.3848,
0.1811
],
[
0.12528,
0.10798,
-0.00049
],
[
0.5907,
0.02541,
-0.14839
],
[
0.38036,
-0.37573,
-0.09121
],
[
-1.08172,
-0.66776,
-0.99858
],
[
0.14585,
0.3656,
-0.36361
],
[
0.24807,
0.18076,
-0.09752
],
[
-0.65636,
-0.16189,
0.93823
],
[
0.64099,
0.42251,
0.52705
],
[
-0.09275,
-0.21782,
-0.19042
],
[
-0.35707,
-0.06125,
0.1648
],
[
-0.06269,
-0.03733,
-0.0413
],
[
-0.07337,
0.182,
0.41203
],
[
0.11229,
-0.01475,
0.41104
],
[
-0.13479,
0.15863,
-1.14028
],
[
-0.17722,
-0.13787,
0.31111
],
[
-0.39849,
-0.81234,
0.45113
],
[
0.81784,
0.18889,
-0.1207
],
[
0.09045,
0.2974,
0.1979
],
[
0.29513,
0.03751,
-0.35034
],
[
0.0731,
-0.03578,
-0.2847
],
[
0.05198,
-0.27266,
-0.16701
],
[
-1.15742,
-0.14226,
-0.6117
],
[
0.50344,
1.36836,
0.32204
],
[
-0.57888,
0.06114,
-0.25941
],
[
0.10764,
-0.03973,
0.021
],
[
0.09859,
-0.53476,
0.16018
],
[
-0.33788,
0.26142,
0.22449
],
[
-1.8428,
-0.2816,
0.29369
],
[
-0.28942,
-0.59751,
-0.65851
],
[
0.3469,
0.15388,
0.6923
],
[
-0.68746,
0.00626,
0.63248
],
[
0.09369,
-0.04296,
-0.0766
],
[
-0.03276,
-0.26524,
-0.48782
],
[
0.36415,
-0.1545,
-0.45899
],
[
0.04489,
0.45726,
-0.04084
],
[
0.02302,
0.15254,
0.00179
],
[
-0.86103,
0.46514,
-0.7758
],
[
0.08236,
-0.02569,
-0.1071
],
[
0.01474,
0.72244,
0.93702
],
[
0.6468,
-0.3392,
0.08604
],
[
-0.57201,
0.16136,
-0.25045
],
[
0.47661,
-0.06347,
0.03891
],
[
-0.17623,
0.34006,
0.60701
],
[
-0.06325,
-0.36948,
0.13548
],
[
0.21471,
-1.13376,
0.25644
],
[
0.3151,
0.16448,
-0.05194
],
[
0.33187,
-0.46989,
0.14693
],
[
0.2727,
-0.73823,
-0.03151
],
[
-0.60341,
-0.17795,
-0.06451
],
[
0.19984,
0.3756,
0.09268
],
[
0.21073,
-0.10105,
0.73946
],
[
1.21639,
0.21774,
0.36272
],
[
-0.66462,
-0.30128,
-0.29614
],
[
0.13926,
0.03797,
0.22454
],
[
-0.05869,
-0.0684,
-0.07874
],
[
-0.35445,
-0.96285,
-0.05589
],
[
0.70117,
0.41821,
-0.3615
],
[
1.00724,
0.46092,
0.92974
],
[
-0.13547,
-0.29839,
0.15208
],
[
0.29798,
0.13684,
0.31833
],
[
-0.2008,
-0.21716,
-0.68422
],
[
0.50055,
-1.00409,
-0.74717
],
[
0.03712,
-0.91443,
-0.78134
],
[
-0.99506,
0.54135,
0.8352
],
[
0.27028,
-0.32186,
0.01601
],
[
-0.33012,
-0.62129,
-0.36544
],
[
0.60749,
-0.39412,
-0.08032
],
[
0.60068,
0.03506,
0.03525
],
[
0.45298,
-2.19103,
0.40102
],
[
0.52894,
0.24995,
0.01968
],
[
-0.60032,
-0.4513,
-0.06928
],
[
-0.0012,
1.01856,
-0.11477
],
[
1.34285,
2.15952,
-0.59377
],
[
-0.79945,
-0.14298,
-0.3686
],
[
-0.25141,
0.39029,
-0.18098
],
[
-0.79564,
-0.14972,
-0.18838
],
[
0.33394,
-0.88508,
-0.17913
],
[
-0.21719,
0.48174,
0.76119
],
[
0.63548,
-0.35701,
-1.1449
],
[
-0.22275,
-0.02389,
-0.26887
],
[
-0.49325,
0.43218,
-1.20487
],
[
0.11909,
-0.27144,
0.01043
],
[
-0.17608,
-0.23221,
0.27892
],
[
-0.69819,
-0.00585,
-0.42634
],
[
-0.4055,
-0.00554,
-0.17171
],
[
-0.18136,
0.43263,
0.42627
],
[
0.63082,
-0.12236,
-0.726
],
[
-0.00473,
0.24351,
-0.53475
],
[
0.25014,
-0.51702,
-0.30385
],
[
0.461,
1.45085,
0.63696
],
[
0.26503,
1.25816,
-0.25648
],
[
0.66166,
-0.14773,
0.0668
],
[
0.75724,
-0.83509,
0.6048
],
[
0.27999,
0.09529,
0.31408
],
[
0.56328,
0.43371,
0.15674
],
[
0.48822,
-0.271,
0.35078
],
[
-0.58283,
0.32278,
-0.02356
],
[
-0.49178,
-1.55746,
0.39929
],
[
0.05964,
-0.80236,
-0.54996
],
[
-0.17026,
-0.19022,
0.24136
],
[
0.32957,
0.76065,
0.13208
],
[
0.5797,
0.10333,
0.25487
],
[
-0.06177,
-0.01323,
-0.61323
],
[
0.11994,
0.21652,
0.49513
],
[
-0.13041,
-0.47589,
0.44626
],
[
-0.15284,
-0.71538,
0.38288
],
[
-0.42955,
-0.11453,
0.07147
],
[
-0.61128,
-0.51734,
-0.25309
],
[
0.71446,
-0.39957,
0.37491
],
[
0.13752,
-0.1725,
0.201
],
[
-0.21731,
0.17863,
0.11776
],
[
-0.03617,
-0.54823,
-0.46146
],
[
0.69223,
0.40158,
0.15158
],
[
-0.07983,
-0.05663,
-0.18942
],
[
0.24738,
0.51863,
0.10099
],
[
0.49747,
0.12148,
-0.28516
],
[
0.28887,
-0.17782,
0.28484
],
[
-0.41776,
0.26428,
-0.02952
],
[
-0.50299,
0.19977,
0.43816
],
[
-0.8041,
-0.38962,
0.73408
],
[
-0.476,
-0.17521,
0.01883
],
[
-0.33315,
-0.13124,
-1.03357
],
[
-0.12218,
0.20365,
0.13063
],
[
-0.22022,
0.53885,
0.75373
],
[
1.09073,
-0.07227,
-0.63072
],
[
1.10804,
0.39031,
-0.65634
],
[
-0.23522,
-1.29946,
-0.40248
],
[
0.35439,
0.13786,
0.05953
],
[
-0.54264,
-0.84266,
0.47063
],
[
-0.00863,
0.28731,
-0.3133
],
[
0.31661,
0.81868,
-0.45792
],
[
0.07518,
-0.43048,
-0.13278
],
[
0.65808,
-0.19127,
0.60869
],
[
-0.42919,
0.48256,
0.01945
],
[
0.05747,
-0.99977,
0.40882
],
[
0.31691,
-0.53616,
-0.02032
],
[
-1.00214,
-0.24981,
0.06091
],
[
0.1021,
-0.69121,
0.51326
],
[
-0.12126,
0.50708,
0.80136
],
[
-0.09095,
-1.32556,
-0.04558
],
[
-0.51744,
-0.8909,
0.57554
],
[
0.31305,
-0.21144,
0.27977
],
[
-0.05379,
-0.06952,
-0.32431
],
[
-0.1497,
0.32261,
-0.06563
],
[
0.49201,
0.56657,
0.72201
],
[
-0.76106,
-0.34494,
0.24054
],
[
1.36593,
0.58841,
0.0509
],
[
0.63507,
0.73633,
0.93731
],
[
-0.0943,
0.65209,
-0.06711
],
[
-0.92435,
0.12256,
-0.73338
],
[
0.00802,
-0.2432,
0.00588
],
[
-0.41256,
-0.24295,
0.99354
],
[
-0.0346,
-0.01611,
0.10756
],
[
0.43923,
-0.23899,
-0.94401
],
[
0.24794,
0.47459,
-0.28268
],
[
-0.00089,
-0.09339,
-0.0394
],
[
0.49739,
0.51647,
0.16611
],
[
-0.43155,
0.50706,
-0.41464
],
[
-0.26758,
0.17799,
-0.27308
],
[
0.71811,
-0.44967,
0.39438
],
[
0.12245,
0.84292,
0.43148
],
[
1.4165,
0.57734,
-0.20912
],
[
0.3074,
-0.08923,
0.04544
],
[
0.917,
0.39186,
-0.03783
],
[
-0.31864,
-0.29485,
-0.35284
],
[
0.41002,
0.6047,
0.3494
],
[
-0.06122,
-0.01742,
0.00941
],
[
-0.08915,
-0.94359,
0.01512
],
[
1.05754,
0.67781,
0.6506
],
[
-0.26442,
-0.42204,
0.28715
],
[
0.00186,
0.52598,
0.42767
],
[
-0.19178,
-0.34002,
-0.59564
],
[
0.77222,
0.2079,
-0.23185
],
[
-0.27169,
0.11564,
0.07505
],
[
0.06669,
0.64334,
0.18857
],
[
-0.79955,
-0.17533,
1.2381
],
[
0.43645,
-0.17988,
0.75308
],
[
0.52797,
0.62114,
0.19778
],
[
-0.30292,
0.00705,
-0.45755
],
[
0.22532,
-1.36722,
-0.03792
],
[
0.44254,
-0.12627,
0.34253
],
[
0.08475,
-0.81547,
0.06449
],
[
-0.96038,
-0.7034,
-0.40007
],
[
-0.02447,
-0.33269,
-0.49677
],
[
0.74486,
0.45035,
0.70186
],
[
-0.42437,
-0.5518,
0.33322
],
[
0.79039,
-1.74102,
-0.81329
],
[
1.05404,
0.02039,
-0.37196
],
[
-0.05161,
-0.10446,
-0.53115
],
[
-0.86933,
-0.53918,
-0.14062
],
[
-0.07927,
2.81129,
-0.43185
],
[
1.12168,
-0.16463,
1.24552
],
[
-0.41611,
0.25117,
0.95227
],
[
-0.46095,
-0.26248,
0.26749
],
[
0.70954,
-0.00191,
0.12443
],
[
0.43607,
0.35149,
-0.14582
],
[
-0.26973,
-0.55539,
-0.0949
],
[
-0.41224,
0.36114,
-1.04843
],
[
0.5134,
-0.03229,
0.0596
],
[
0.47735,
-0.16927,
-0.07041
],
[
-0.34354,
0.84743,
-0.21537
],
[
0.35462,
-0.13832,
-0.66982
],
[
0.07076,
0.79408,
0.16668
],
[
0.27524,
-0.10296,
-0.53212
],
[
-0.53134,
-0.41855,
-0.04776
],
[
0.37923,
0.24316,
0.11294
],
[
-0.48778,
0.39493,
-0.35224
],
[
-1.28096,
-0.21763,
-1.25221
],
[
-0.46754,
-0.07515,
0.74252
],
[
-0.25713,
0.54724,
-0.00361
],
[
-0.63833,
0.13216,
-0.39165
],
[
-1.96297,
-1.42167,
1.1174
],
[
0.41539,
-0.34448,
1.09448
],
[
-0.62628,
-0.56856,
-1.01511
],
[
-0.59105,
0.12382,
0.94312
],
[
-0.00247,
0.01703,
0.6214
],
[
-0.87593,
0.52624,
0.43021
],
[
-0.15128,
0.51194,
0.43373
],
[
-0.36268,
-0.08229,
0.11258
],
[
-0.01132,
1.14464,
0.31511
],
[
-0.13561,
-0.18353,
0.06437
],
[
-0.06264,
0.78442,
0.0638
],
[
-0.17359,
0.56175,
-0.90219
],
[
0.30493,
-0.41546,
-0.29709
],
[
0.09893,
0.6053,
0.10365
],
[
-0.11532,
1.10476,
0.63071
],
[
-0.84642,
0.25772,
0.78527
],
[
-0.11201,
-0.55989,
0.50171
],
[
-0.10542,
0.29583,
-0.30984
],
[
1.40228,
0.66283,
-0.38357
],
[
-0.68231,
-0.46183,
-1.01843
],
[
-0.853,
-0.28727,
0.92221
],
[
0.83755,
-0.39681,
-1.33143
],
[
-0.1582,
-0.44027,
-0.84047
],
[
-1.04922,
0.8657,
-0.67736
],
[
0.85012,
-0.51457,
0.51168
],
[
-0.56642,
1.14171,
-0.52965
],
[
-0.02567,
-0.03666,
0.21127
],
[
0.60292,
0.9123,
0.01443
],
[
-0.29898,
-0.31563,
0.17471
],
[
0.68638,
0.78965,
1.56182
],
[
-0.23099,
-0.22122,
-0.18999
],
[
-0.8636,
0.07823,
0.62856
],
[
-0.6588,
-0.29267,
-0.2728
],
[
0.35611,
-0.04665,
-0.69956
]
]
| null | [
[
-0.13121403009676674,
-0.0352228448618139,
0.02182273267302597
],
[
-0.0352228448618139,
-0.2114758862001889,
0.05027042111137974
],
[
0.02182273267302597,
0.05027042111137974,
-0.09585553032476594
]
]
| true | null | null | -407,693.93488 | null | 0.822174 | 2.84537 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:59:04 | 1634949829308747007386170349797307834914835313776152529641456720150915139146499493858166094705447017955982082008486778235565726864790398430443589602601263 | PO_1634949829308747007386170 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "7896015483667962975333259143112018154119629650388874282468047147795827234552747459237632320406145623485789707909252197118549090777612190075569261615915372", "id": "MD_7896015483667962975333259"} | MD_7896015483667962975333259 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 1534658056461008536551545153479635794711930316329437631372617431866993823317768076290842130935897385540903278494946409160421772920634197126631577619997462 | CO_1534658056461008536551545 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
18.124031,
0,
0
],
[
-0.12976,
18.204843,
0
],
[
0.111173,
0.000792,
18.153258
]
]
| [
[
2.93801532,
2.77385307,
-0.01492198
],
[
3.21201368,
-0.0917643,
8.90727726
],
[
-0.09432625,
-0.02287982,
12.18493875
],
[
0.13255608,
3.03375353,
15.19282469
],
[
3.04778287,
5.88111035,
2.90731688
],
[
-0.02757722,
5.9003311,
6.16386614
],
[
-0.05004991,
6.10594136,
12.11477641
],
[
0.02403798,
15.35145925,
3.07970022
],
[
2.6831172,
15.19569298,
0.02986211
],
[
-0.05353139,
15.23504292,
9.00508701
],
[
3.15246595,
12.07436108,
9.15614027
],
[
-0.00942055,
12.02496519,
11.93591236
],
[
3.02769574,
12.19009317,
15.08737241
],
[
5.94459928,
3.07311216,
3.0865803
],
[
6.26178009,
0.08054476,
5.99159172
],
[
9.03850379,
2.99490203,
5.95871617
],
[
6.08420181,
0.1448966,
12.19829955
],
[
9.04225177,
3.11189213,
11.93295338
],
[
5.89989767,
9.08158025,
2.99652199
],
[
8.85336181,
9.22267333,
6.04443586
],
[
6.065535,
6.19630183,
12.34014911
],
[
9.03742672,
6.19593632,
15.22860476
],
[
9.02965377,
12.18530987,
3.09139092
],
[
8.92684907,
15.18624938,
0.13776507
],
[
9.12458032,
12.03408974,
9.10507516
],
[
9.14303442,
15.20690841,
5.90019007
],
[
9.01013422,
12.29522608,
15.08608353
],
[
12.11122303,
-0.08042893,
0.00148857
],
[
12.139232,
2.91813126,
3.01603674
],
[
15.05094106,
3.06325429,
-0.04186141
],
[
12.03703379,
3.12265538,
9.10807044
],
[
15.27000578,
0.05317699,
9.19462518
],
[
12.12828712,
-0.20045162,
12.14440253
],
[
12.21123319,
3.23720639,
15.09047662
],
[
15.23350607,
3.11689726,
11.90536043
],
[
12.19301692,
9.02975233,
3.02540383
],
[
11.95172317,
6.02080709,
6.07992548
],
[
12.1106038,
9.0008161,
9.08439859
],
[
15.25742375,
6.12128255,
9.06806066
],
[
15.0872037,
9.11275291,
6.05409339
],
[
11.98601526,
9.11222039,
15.12903414
],
[
11.90325922,
12.0595974,
-0.01354233
],
[
15.0080545,
12.20494853,
2.99123939
],
[
12.11559402,
12.03186183,
6.02561093
],
[
11.93230557,
15.15867811,
9.10830644
],
[
15.22005188,
12.10492527,
9.11607603
],
[
12.01854292,
12.23347652,
12.19414246
],
[
12.0133323,
15.3754646,
15.02374524
],
[
15.28649177,
15.21983766,
12.24662352
],
[
0.00581552,
3.04762594,
11.86213752
],
[
9.25821783,
-0.07030971,
12.04101972
],
[
6.08537532,
9.11719122,
5.97002565
],
[
5.95798493,
14.99582542,
5.94967585
],
[
12.24973659,
-0.1011841,
14.98549633
],
[
0.08808088,
0.01179126,
-0.12567501
],
[
3.00079965,
-0.02664819,
15.10639702
],
[
0.00004811,
9.16823656,
3.02533121
],
[
3.03309357,
9.09513685,
-0.06228383
],
[
3.19625195,
5.99879808,
9.01565221
],
[
3.14770631,
9.07907791,
6.14478707
],
[
3.13772967,
6.23283787,
15.23624728
],
[
-0.05110014,
12.30967775,
-0.00399372
],
[
3.09939825,
12.07648212,
3.10972571
],
[
-0.03360714,
12.26673165,
6.23506322
],
[
0.09389074,
15.21141352,
15.27516786
],
[
8.96875073,
3.1442662,
-0.03358353
],
[
6.03994118,
3.15734553,
8.91831444
],
[
6.02136769,
3.11661383,
15.00611843
],
[
9.39229099,
0.06601437,
15.10432755
],
[
5.86935402,
6.28351297,
0.05003038
],
[
9.06309494,
5.89741162,
3.08913991
],
[
8.99838689,
9.04973569,
-0.02270973
],
[
6.08874114,
9.2021748,
8.96818144
],
[
5.95721968,
9.12903516,
14.97995958
],
[
9.02459408,
9.17953312,
12.00692791
],
[
5.895548,
12.21929624,
5.96468859
],
[
5.95981722,
12.1051076,
12.04357933
],
[
15.08800419,
0.05433001,
15.17668644
],
[
14.93446653,
8.97856991,
-0.09265423
],
[
12.18845534,
6.12297847,
12.05463467
],
[
15.2033224,
9.07305838,
12.13035191
],
[
12.12909275,
15.12548756,
3.19490079
],
[
15.04742039,
15.26807226,
-0.04296876
],
[
15.11962555,
15.20325275,
5.98053639
],
[
2.87697943,
0.02115954,
5.96802879
],
[
2.85353041,
6.03857088,
0.14326551
],
[
3.00963389,
12.14000219,
11.94972699
],
[
6.08283435,
3.09335686,
12.2874139
],
[
15.0619599,
6.06137154,
6.17283385
],
[
12.12134579,
8.97239001,
12.23164709
],
[
-0.10034729,
9.05667518,
15.0778601
],
[
5.90208212,
0.1387581,
0.01804434
],
[
8.94833207,
15.04053393,
12.14961251
],
[
12.17416319,
0.06336496,
6.11922728
],
[
15.0985271,
12.00403365,
14.94928058
],
[
2.97794867,
3.16102251,
5.98830598
],
[
3.00879409,
15.29246094,
6.08279369
],
[
5.98351343,
15.06489288,
2.98951483
],
[
6.11634542,
15.09967622,
9.10854243
],
[
15.00361719,
0.14412964,
2.96437257
],
[
15.0394641,
3.00083132,
6.25020304
],
[
2.95083898,
0.05294116,
0.03383767
],
[
3.09066735,
2.99113266,
3.01563737
],
[
0.11611411,
0.03745477,
3.09059217
],
[
-0.03872986,
2.87292253,
-0.04462071
],
[
3.02325034,
3.14451627,
9.0365103
],
[
0.10019202,
0.07317777,
9.04925389
],
[
-0.1236967,
3.09730318,
5.93364652
],
[
3.18316846,
-0.02091334,
12.19303511
],
[
3.06324898,
2.98794318,
15.03311232
],
[
0.0482829,
-0.15916232,
15.08183567
],
[
2.86914169,
9.16889214,
3.02988768
],
[
-0.25058091,
6.0737605,
3.05630067
],
[
0.07520921,
9.22428425,
-0.01065596
],
[
3.02082185,
5.79452351,
6.13994015
],
[
2.81288037,
9.10740709,
9.12183061
],
[
0.04814009,
5.93024998,
9.2755524
],
[
-0.05046448,
9.21025714,
6.03338052
],
[
3.03643419,
6.06705525,
12.10172422
],
[
3.04950675,
9.20003351,
14.96754275
],
[
-0.00755657,
6.01437417,
15.10832127
],
[
0.08635593,
9.08247229,
12.17646118
],
[
2.83258666,
12.11022278,
-0.06605971
],
[
2.93867661,
15.22436495,
2.93547258
],
[
-0.06858107,
12.10429777,
3.0787381
],
[
-0.07898135,
15.18898567,
-0.15192462
],
[
2.9937551,
12.19154206,
6.15291973
],
[
2.85093789,
15.12976248,
8.96289884
],
[
-0.10170095,
11.97521611,
9.12408162
],
[
0.06292533,
15.10014084,
5.98805184
],
[
3.02371427,
15.29407055,
15.01944292
],
[
-0.14294976,
12.24817738,
14.91669548
],
[
-0.01714217,
15.1268291,
11.82893521
],
[
8.89053928,
0.05062943,
0.040391
],
[
8.83614267,
3.08007915,
2.96139544
],
[
6.06755226,
0.0160627,
3.05907812
],
[
6.0810247,
3.00205006,
-0.03140514
],
[
9.18095203,
-0.01392091,
5.97449135
],
[
9.13977554,
3.29821575,
8.94461851
],
[
6.07187311,
0.13272931,
9.12943683
],
[
6.04691077,
3.01668823,
5.84429619
],
[
9.34904111,
2.87314843,
15.14769569
],
[
6.04909818,
0.04531623,
15.12202698
],
[
9.01492607,
6.15925759,
-0.11801433
],
[
8.91368754,
9.02129798,
2.85815786
],
[
5.84797722,
5.9686971,
2.98185416
],
[
5.98060296,
9.09092187,
0.1337532
],
[
9.0933761,
6.00688028,
6.07751109
],
[
9.03670986,
9.07007895,
8.93354502
],
[
6.20979873,
5.91083809,
9.14866113
],
[
9.2742173,
5.95636663,
12.02898411
],
[
8.9650562,
9.16944815,
15.35687568
],
[
6.03404648,
6.25545683,
15.01497722
],
[
6.09252976,
9.07483721,
12.01021365
],
[
8.89496092,
12.01469243,
0.13260955
],
[
9.10793052,
15.12693205,
2.9221844
],
[
6.07280202,
12.12282866,
3.04125162
],
[
5.97932777,
15.02289102,
-0.00666225
],
[
9.08573145,
12.04881492,
6.12592583
],
[
9.00214374,
15.02878128,
8.98747835
],
[
6.0085148,
12.13545403,
9.0986126
],
[
9.03855912,
12.14976734,
12.1183526
],
[
9.02963336,
15.19673229,
15.08895174
],
[
6.19744659,
12.03047277,
15.07962097
],
[
6.09003403,
15.22634876,
12.10357585
],
[
15.21042929,
-0.0213178,
0.00172456
],
[
15.00557321,
3.03220955,
3.17075696
],
[
12.17174044,
0.27107525,
3.03863755
],
[
12.14287376,
3.07017665,
0.0618663
],
[
15.21449562,
-0.02498525,
6.07099407
],
[
15.05503543,
3.1995726,
9.14827991
],
[
11.94992183,
0.151495,
9.04910866
],
[
12.21200043,
3.03173408,
6.04251161
],
[
15.10048471,
0.00596512,
12.37896078
],
[
15.10962054,
3.12142514,
15.12611146
],
[
12.18164194,
3.15258344,
12.01284587
],
[
14.96505352,
5.88714043,
0.08448526
],
[
15.08194106,
9.15050285,
2.97488331
],
[
12.09983324,
6.05022491,
3.13127363
],
[
12.07904714,
8.9637037,
0.07114262
],
[
15.27350667,
9.16703764,
8.92662863
],
[
12.07013725,
6.15527095,
9.06709854
],
[
12.01476152,
9.29522362,
6.13591012
],
[
15.08724692,
6.20379644,
12.20752141
],
[
14.90133191,
9.03400992,
15.07250489
],
[
11.98347626,
6.04691325,
15.26928621
],
[
15.02210662,
12.14701808,
0.00989353
],
[
15.00366413,
15.29801154,
3.11905648
],
[
11.89652023,
12.29800608,
2.86269617
],
[
11.99829757,
15.0586971,
-0.07197767
],
[
14.93603047,
12.04533121,
5.9750178
],
[
15.08557668,
15.22312006,
9.03498543
],
[
12.00959344,
12.1299734,
9.07653823
],
[
12.00245663,
15.27962595,
6.06963258
],
[
15.06559664,
12.0211108,
12.05143969
],
[
15.11929676,
14.93842233,
15.05582205
],
[
12.08790603,
12.11315978,
15.0937079
],
[
12.07892911,
15.30233788,
12.15195428
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5488445010601949828256268092580311416087798235084750743112966096221934864807442709149567670433723999601729013940626629929841789960639886248267977219114643 | 1 | CASTEP | PBEsol | null | [
[
-0.18967,
0.99562,
-0.12652
],
[
-0.22017,
0.24394,
-0.31621
],
[
0.40666,
0.56934,
-1.31228
],
[
-0.37609,
0.53085,
0.13839
],
[
-1.05568,
-0.47008,
0.30291
],
[
-0.70268,
-0.21431,
-0.52629
],
[
0.30933,
-0.58041,
0.00278
],
[
0.37997,
0.59492,
0.16649
],
[
1.1196,
-0.15652,
-0.26664
],
[
-0.05676,
0.61508,
0.35505
],
[
-0.42107,
-0.26598,
0.49161
],
[
0.26102,
0.2898,
0.13443
],
[
0.26958,
0.21673,
-0.39078
],
[
-0.32291,
-0.33621,
-0.72231
],
[
-0.43072,
0.24452,
-0.06749
],
[
-0.17293,
0.01393,
0.32298
],
[
-0.04798,
0.1418,
-0.4596
],
[
-0.36259,
-0.13369,
-0.30521
],
[
0.41518,
-0.12169,
0.56907
],
[
0.2007,
-0.41966,
-0.21722
],
[
-0.19559,
-0.75703,
-1.30113
],
[
0.72877,
-0.01474,
-0.63407
],
[
0.12949,
-0.01826,
-0.24108
],
[
-0.3558,
-0.02855,
-0.49783
],
[
0.21839,
0.06713,
-0.28737
],
[
-0.58937,
0.51244,
0.24394
],
[
0.10234,
0.05868,
0.36473
],
[
-0.27126,
0.61363,
-0.43479
],
[
0.01959,
1.24409,
-0.26587
],
[
-0.22352,
0.72282,
-0.18348
],
[
0.05102,
-0.05061,
-0.02718
],
[
0.30396,
0.05925,
-0.33548
],
[
-0.65823,
0.85334,
0.19217
],
[
0.06299,
-0.07415,
0.10432
],
[
0.37325,
0.09486,
0.38601
],
[
-0.30189,
-0.45129,
-0.06872
],
[
0.03246,
0.1066,
-0.56164
],
[
0.47386,
0.02683,
0.31505
],
[
-0.08371,
0.11801,
-0.29061
],
[
0.26543,
-0.31114,
0.04356
],
[
0.17479,
-0.09055,
-0.37421
],
[
-0.19229,
-0.23476,
-0.15494
],
[
0.16168,
-0.53444,
-0.22693
],
[
-0.42879,
0.22783,
0.36199
],
[
0.36239,
0.01745,
0.27117
],
[
-0.02354,
-0.20196,
0.18087
],
[
0.19606,
-0.41553,
-0.23268
],
[
-0.03358,
0.14394,
0.29042
],
[
0.1004,
-0.00006,
-0.48821
],
[
-0.53415,
-0.00454,
0.18997
],
[
0.08232,
0.03752,
0.33521
],
[
-0.25223,
0.45853,
0.27019
],
[
0.07636,
0.34274,
0.30641
],
[
-0.13992,
-0.11781,
0.21689
],
[
-0.11253,
0.55049,
1.29733
],
[
0.66853,
0.15679,
-0.661
],
[
-0.55942,
-1.57513,
0.55344
],
[
-0.55947,
-0.7346,
-0.04101
],
[
-0.18527,
0.59156,
1.05639
],
[
0.16084,
-0.0311,
0.6471
],
[
-1.17461,
-0.67062,
-0.30755
],
[
-0.24185,
-1.61304,
0.25907
],
[
-0.66601,
0.67805,
-0.50455
],
[
-0.3029,
-0.83535,
-0.39928
],
[
0.20865,
-0.35736,
-1.88085
],
[
0.84166,
-0.16204,
0.14478
],
[
0.03247,
-0.44587,
0.27116
],
[
0.44775,
-0.26383,
0.61618
],
[
0.21682,
-0.34299,
-0.7882
],
[
-0.45546,
-1.12941,
0.26135
],
[
0.5324,
0.38412,
0.47671
],
[
0.31079,
0.34257,
0.70425
],
[
-0.56879,
-0.52313,
-1.05192
],
[
-0.02832,
0.66898,
0.12713
],
[
0.81119,
-0.51175,
-0.09733
],
[
0.97381,
-0.33476,
0.07684
],
[
-0.68991,
0.42356,
0.74632
],
[
-0.65233,
0.36904,
0.35658
],
[
0.4558,
-0.68581,
0.35755
],
[
-0.33922,
-0.14731,
0.43418
],
[
-0.10284,
-0.22158,
-0.76028
],
[
-0.74518,
0.54559,
-1.10722
],
[
-0.69502,
-0.65374,
0.04503
],
[
0.45545,
0.00776,
0.65815
],
[
0.68984,
-0.35114,
0.67594
],
[
0.10599,
0.04909,
-0.29213
],
[
-0.28152,
0.05136,
0.33883
],
[
0.41597,
0.0663,
-1.61498
],
[
0.58898,
0.05122,
0.22066
],
[
-0.24691,
1.18573,
-0.16662
],
[
0.29968,
-0.37133,
-0.04191
],
[
0.32629,
-1.23848,
0.22832
],
[
0.09469,
2.3296,
-0.31129
],
[
-0.4529,
0.13985,
0.28588
],
[
-0.67527,
0.13337,
1.03579
],
[
-0.8314,
-1.91193,
-0.00839
],
[
1.38619,
0.75231,
-0.39279
],
[
0.11803,
0.89449,
0.4606
],
[
-0.48209,
0.72519,
-1.20678
],
[
1.23317,
0.60908,
0.60128
],
[
1.44311,
1.02207,
-0.46217
],
[
0.08556,
-0.69144,
0.40715
],
[
-0.15905,
0.4913,
-0.30014
],
[
-0.37516,
-0.51202,
-0.42537
],
[
0.26572,
0.38151,
-0.51191
],
[
-0.04122,
-0.91832,
0.22743
],
[
-0.50042,
-0.44399,
0.61141
],
[
0.31496,
0.29419,
-0.08849
],
[
-0.03336,
0.15701,
-0.23378
],
[
-0.37434,
0.44872,
0.31379
],
[
-0.19513,
0.99489,
-0.23732
],
[
0.74858,
-0.72177,
-0.14198
],
[
0.58042,
0.43145,
0.50235
],
[
-0.55067,
0.05691,
-0.29781
],
[
-0.02197,
2.30744,
-0.89216
],
[
0.53995,
0.24959,
-0.34251
],
[
-0.08874,
-0.10718,
-0.22813
],
[
-0.24356,
-0.36369,
-0.12586
],
[
0.12169,
-0.05577,
0.11627
],
[
-0.19207,
0.38788,
0.14547
],
[
0.26072,
-0.37469,
0.11702
],
[
-0.02181,
-0.09535,
-0.29622
],
[
0.68058,
0.8648,
-0.00739
],
[
-0.69653,
-0.03761,
-0.09608
],
[
-0.23784,
1.07537,
-0.12067
],
[
0.00396,
0.46425,
1.67854
],
[
-0.29787,
-0.5994,
-0.07449
],
[
0.19327,
0.04997,
0.55748
],
[
0.09343,
0.31916,
0.04381
],
[
-1.03796,
0.85029,
-0.34766
],
[
0.16812,
-0.84341,
0.29759
],
[
0.98068,
-0.5155,
0.22017
],
[
-0.1775,
0.09475,
0.51102
],
[
0.79591,
-0.38304,
0.17366
],
[
0.68874,
-0.62609,
0.50188
],
[
0.0732,
0.02065,
0.16741
],
[
-0.94649,
0.9211,
0.64769
],
[
-0.35821,
-0.1927,
0.00745
],
[
-0.02187,
-0.27878,
0.2387
],
[
-0.06568,
-0.49535,
-0.02662
],
[
0.91749,
-0.6142,
0.55176
],
[
-0.43226,
0.98095,
-0.55027
],
[
0.10174,
0.00432,
-0.00858
],
[
0.16254,
-0.54476,
0.23315
],
[
0.01487,
0.44369,
1.29111
],
[
0.49045,
0.25938,
0.13984
],
[
0.07966,
0.85517,
-0.35952
],
[
-0.08657,
0.01922,
-0.25663
],
[
0.35077,
-0.01161,
0.29593
],
[
-0.1718,
0.86884,
0.16677
],
[
-0.93336,
0.1137,
0.3848
],
[
0.57532,
-0.33861,
-1.56416
],
[
0.60208,
-0.85898,
0.78417
],
[
-0.75838,
-0.1404,
0.29359
],
[
0.41168,
0.66015,
-0.31567
],
[
-0.08879,
-0.09958,
0.37907
],
[
0.07824,
-0.65313,
-0.28866
],
[
-0.06536,
0.35146,
-0.19547
],
[
-0.29077,
0.35459,
-0.05865
],
[
0.46657,
0.16564,
-0.07731
],
[
0.04112,
-0.28936,
-0.40618
],
[
0.43839,
-1.12666,
-0.04723
],
[
0.30022,
-0.50703,
0.61474
],
[
-0.58344,
0.49827,
0.12261
],
[
-0.40621,
-0.10557,
0.5177
],
[
-0.71728,
0.45882,
-0.35793
],
[
0.03976,
0.0421,
-0.64281
],
[
-0.90805,
-1.31324,
-0.54457
],
[
-0.02476,
-0.4812,
-0.12392
],
[
0.28949,
-0.30431,
0.84889
],
[
0.13523,
-0.30061,
0.76315
],
[
0.28089,
-0.23594,
0.76651
],
[
-1.63593,
0.43339,
0.03895
],
[
0.2664,
-0.1459,
-1.49458
],
[
0.58641,
-0.38436,
0.34809
],
[
0.21662,
-0.84076,
0.37515
],
[
0.17262,
0.17066,
0.03061
],
[
-0.3015,
0.41731,
0.13406
],
[
-0.1266,
0.29097,
0.28025
],
[
-0.3261,
0.40115,
0.05174
],
[
-0.54634,
-0.18748,
0.28934
],
[
0.35545,
0.06204,
-0.11428
],
[
-0.01591,
-0.72929,
-0.2388
],
[
0.79825,
-0.87783,
-0.12486
],
[
-0.12357,
-0.42936,
0.10031
],
[
-0.15031,
0.07966,
-0.23161
],
[
-0.26944,
-0.08958,
0.33759
],
[
0.74848,
-0.57826,
-0.71473
],
[
0.44759,
-1.01093,
0.47907
],
[
-0.09635,
0.24272,
-0.02278
],
[
0.35173,
0.14476,
0.04054
],
[
-0.28386,
-0.05578,
0.37521
],
[
-0.01274,
0.16551,
-0.1248
],
[
-0.20277,
-0.47546,
0.65575
],
[
0.01179,
0.93959,
-1.3086
],
[
-0.32685,
0.86779,
-0.03574
],
[
-0.34549,
-0.13211,
0.14606
],
[
0.13752,
-0.80876,
-0.4003
]
]
| null | [
[
-0.11391183844980325,
0.0259482252347674,
-0.006534481172045474
],
[
0.0259482252347674,
-0.23538948843338883,
0.018748512646135543
],
[
-0.006534481172045474,
0.018748512646135543,
-0.16801351589869892
]
]
| true | null | null | -284,213.86653 | null | 0.813391 | 2.474007 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:37:38 | 1743723969625491790973673926790109505861055271699916340301791308675605909673150114797354176580409528109516754614821720588258190057502423440215398171515531 | PO_1743723969625491790973673 | {"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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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_anti", "hash": "8804654353663060851172953239404131895574694489256047627137896342048286944542261396392036587056199709607063989796164327553752142662171240098970838699048470", "id": "MD_8804654353663060851172953"} | MD_8804654353663060851172953 | null | [
"main_gst_gap_22_pbesol_cryst_spc_rs_anti",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs_anti",
"refitted_gst_gap_22_pbe_cryst_spc_rs_anti"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 15592303465782307637513648280301334338984039189018250896426040384141543094705927352311294447798224530750750973592802998575810745404209525433257893188226 | CO_1559230346578230763751364 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Te3 | Te | A | [
52,
52,
52
]
| [
"Te"
]
| [
1
]
| 1 | 3 | [
[
4.20107,
0,
0
],
[
-2.136005,
3.69967,
0
],
[
0.245842,
0.620525,
5.456763
]
]
| [
[
1.49800019,
0.13118798,
1.94337157
],
[
3.55011581,
1.37117363,
3.60528331
],
[
1.34965531,
2.704156,
-0.00861623
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 563020205057530315154715154404212057226047882147776050795863706648656521492029140430277610595856722400996633714121003228100459799905230790507669174082358 | 1 | CASTEP | PBEsol | null | [
[
0.01142,
0.59115,
-1.09519
],
[
-0.13451,
2.00285,
-1.06859
],
[
0.12309,
-2.59401,
2.16378
]
]
| null | [
[
0.016780470863532702,
-0.005381255922550652,
0.0005483447978695656
],
[
-0.005381255922550652,
0.05501336048892057,
-0.03953013732627132
],
[
0.0005483447978695656,
-0.03953013732627132,
0.05510994238950999
]
]
| true | null | null | -1,705.548757 | null | 2.299634 | 3.380234 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:29:58 | 11412717585266041832670139309265855069102700367465320740186593150315521658417719608008791099537424481966335258004824153455098562766397495000692945929583870 | PO_1141271758526604183267013 | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6], "sub-config": "conv_ele_cryst", "hash": "12686753169410293216915183305074981836119636246803503793562969877295476398725106144809830780309443770147449043505381746569096111203910703982470812304423691", "id": "MD_1268675316941029321691518"} | MD_1268675316941029321691518 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 1563376981403414330466092660073726562369569204031765441205017320360259811786930557568689803972469837909617564318847265142457388648974812231916785006878335 | CO_1563376981403414330466092 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Sb24Te36 | Sb2Te3 | A3B2 | [
51,
51,
51,
51,
51,
52,
51,
51,
51,
51,
52,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
51,
52,
52,
52,
52,
52,
51,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Sb",
"Te"
]
| [
0.4,
0.6
]
| 2 | 60 | [
[
8.556427,
0,
0
],
[
-4.278213,
7.410083,
0
],
[
2.061445,
1.269655,
29.188558
]
]
| [
[
3.24050659,
4.59101519,
17.65782248
],
[
4.86375439,
2.93880077,
7.81100406
],
[
3.80361728,
2.13378849,
21.61430233
],
[
-1.66619033,
6.643349,
8.00102158
],
[
4.42186327,
2.5269687,
1.78318739
],
[
-1.94938773,
6.68127575,
1.86716287
],
[
5.64707571,
5.60495355,
21.37650315
],
[
1.36219587,
0.72791835,
17.36894332
],
[
7.48297315,
4.63188725,
17.52609452
],
[
3.06843869,
4.08782785,
11.48426733
],
[
2.79066975,
6.37025706,
7.85262695
],
[
7.96103682,
2.32447248,
21.42726205
],
[
8.1395205,
2.64544694,
27.14071796
],
[
0.3906439,
3.10815004,
7.90297721
],
[
1.97437031,
5.96488891,
27.32194972
],
[
1.51215731,
5.98098989,
21.22192055
],
[
6.10697392,
5.84942769,
27.34398708
],
[
3.98646047,
2.69384848,
27.15329823
],
[
5.13622379,
0.4084502,
11.44702273
],
[
2.31219613,
6.14749345,
1.97898423
],
[
1.11334307,
0.51553967,
11.48464678
],
[
0.00357471,
2.52840056,
1.75341506
],
[
5.26212213,
0.68071741,
17.70303556
],
[
7.41157658,
4.46838575,
11.5629305
],
[
2.08002807,
0.86751272,
22.71316397
],
[
0.54268536,
0.19521422,
6.29410389
],
[
2.38965193,
1.2133837,
3.58485113
],
[
3.25476478,
1.86483474,
16.01485693
],
[
0.76025646,
2.8902645,
13.16792174
],
[
1.76045485,
3.45240336,
25.55656735
],
[
0.05311367,
-0.31782276,
0.04112668
],
[
2.82406009,
1.64353073,
9.67069466
],
[
0.99671085,
3.20768338,
19.42772907
],
[
7.95107431,
4.50702795,
22.82647396
],
[
6.93195158,
4.10833877,
6.06976064
],
[
0.23454882,
5.22683501,
3.78438411
],
[
0.92772483,
5.70732557,
15.81792173
],
[
-1.41494794,
6.72429593,
13.1930239
],
[
-0.38588153,
7.36988384,
25.79845293
],
[
6.36382876,
4.04563089,
-0.10323993
],
[
0.51668871,
5.46270471,
9.80277288
],
[
-0.81122195,
6.90590514,
19.48184466
],
[
5.67057069,
0.80237594,
22.81021593
],
[
4.70249739,
0.19827086,
6.3856684
],
[
6.81420878,
1.40567389,
3.61275539
],
[
7.49045169,
2.06131737,
16.06112079
],
[
5.37045316,
3.2049738,
13.26833038
],
[
6.20944763,
3.55056907,
25.64763565
],
[
4.44381094,
0.09574222,
-0.08304145
],
[
7.04016302,
1.67338627,
9.7042615
],
[
5.70367287,
3.33875546,
19.35180963
],
[
3.76871504,
4.52633292,
23.04643893
],
[
2.59936914,
4.11347951,
6.10566256
],
[
4.52401228,
5.11589524,
3.45058376
],
[
5.61661826,
5.60547529,
15.9886456
],
[
3.14692062,
6.72825013,
13.21357264
],
[
3.85822455,
7.36882247,
25.44527138
],
[
2.32388985,
3.80677497,
0.00869819
],
[
4.82956238,
5.25041048,
9.60169291
],
[
3.48819715,
6.96431894,
19.20826031
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7495064351016735358229960581141172870049743956124985329759576143120335724573159492217994817058778115698488611938442092448506039491500046468883007995555798 | 1 | CASTEP | PBEsol | null | [
[
-0.18055,
-0.37029,
-0.17733
],
[
0.1277,
-0.63362,
-0.46517
],
[
1.64912,
3.11965,
-4.47699
],
[
0.12735,
-0.34165,
-0.5359
],
[
0.48165,
0.07683,
0.58349
],
[
0.084,
-2.36675,
-0.92199
],
[
0.32853,
0.3927,
-1.01661
],
[
-1.7413,
-0.11025,
1.3171
],
[
1.96331,
-1.15496,
1.2619
],
[
-0.21048,
0.32567,
1.53688
],
[
-0.59691,
0.81549,
0.07726
],
[
-0.2056,
-2.30399,
-0.6439
],
[
1.71784,
-1.42955,
1.53069
],
[
0.33924,
-0.63902,
-0.55251
],
[
0.05426,
0.99156,
-1.12184
],
[
0.00034,
-1.0931,
-1.10186
],
[
0.90399,
2.08376,
-1.57042
],
[
-0.45229,
-1.68693,
1.04137
],
[
0.51255,
0.92893,
1.25911
],
[
-0.27151,
0.69731,
0.38948
],
[
-2.34067,
-0.10433,
0.24759
],
[
0.22511,
0.20214,
0.25091
],
[
1.0845,
0.21197,
-0.71252
],
[
-1.85292,
-2.0794,
1.05312
],
[
-4.77726,
-2.57552,
3.3967
],
[
-0.10114,
0.75895,
-0.55853
],
[
-0.2119,
2.10901,
1.15064
],
[
1.48933,
1.22986,
-1.83455
],
[
0.28012,
0.06461,
0.27093
],
[
0.61169,
0.77929,
-0.90173
],
[
0.06857,
1.39794,
-0.62113
],
[
0.77034,
0.83899,
-0.73531
],
[
1.63266,
0.65314,
-1.01063
],
[
-0.04481,
1.67426,
1.62913
],
[
-0.10647,
0.07638,
0.21336
],
[
-0.19021,
-0.43997,
-0.54937
],
[
1.0201,
0.25595,
-0.33632
],
[
0.86966,
0.13713,
1.2311
],
[
0.82536,
0.16408,
-0.17233
],
[
-0.21777,
-1.18059,
0.95739
],
[
2.22671,
0.48691,
-1.88543
],
[
-0.4792,
0.10049,
0.66637
],
[
1.7663,
-0.49147,
2.32332
],
[
0.54569,
0.59518,
-0.84136
],
[
-0.83934,
-0.41805,
-0.13788
],
[
0.13386,
-0.32652,
-0.55519
],
[
-1.06573,
-0.83926,
0.02598
],
[
-1.09222,
0.67542,
-2.33116
],
[
-0.62031,
-0.49347,
0.30475
],
[
0.26812,
0.10631,
-0.19337
],
[
-0.72341,
-0.32831,
0.61813
],
[
-0.68584,
0.60638,
1.27264
],
[
0.09812,
-0.42473,
-0.19561
],
[
0.14937,
-0.42048,
0.41076
],
[
-2.0729,
0.49476,
-1.86803
],
[
-0.59654,
-0.43092,
-0.31821
],
[
0.53309,
0.06526,
0.28285
],
[
-1.76443,
-0.93606,
1.48639
],
[
0.73605,
0.27089,
0.55388
],
[
-0.18291,
0.23199,
0.99995
]
]
| null | [
[
0.39577583075459355,
0.15268098153370885,
-0.3019494728659906
],
[
0.15268098153370885,
0.22058552082993632,
-0.16676243313559622
],
[
-0.3019494728659906,
-0.16676243313559622,
0.41249207978959007
]
]
| true | null | null | -77,655.304184 | null | 1.62247 | 6.402584 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:37:08 | 11705713741350703243951002066181107837462318640624415976653393429499396479995933185734973743564473576162027064338740553797404551874869818548118171834435397 | PO_1170571374135070324395100 | {"config-type": "cryst", "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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 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": "6270198133287809757984285892781492672025869913481832769729666009949457288351394447555527832505007715727449526544276552533269880409801694904811629803048351", "id": "MD_6270198133287809757984285"} | MD_6270198133287809757984285 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:05 | 1568583402200236090301709587013391558060703450180028673091351141052552531265790376650563669500197550432472842760700324002696384084392379947202608582179556 | CO_1568583402200236090301709 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge48Sb32Te96 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 176 | [
[
16.91987,
0,
0
],
[
0,
14.653031,
0
],
[
0,
0,
20.832121
]
]
| [
[
0.22895968,
14.62920517,
2.25003572
],
[
15.13460376,
1.76857688,
16.1083959
],
[
1.17831667,
2.02226481,
19.78120299
],
[
16.78259909,
4.29039282,
5.58423752
],
[
0.85619618,
4.99117403,
15.83849494
],
[
15.40609999,
5.77102299,
19.83120008
],
[
15.64659902,
8.60669221,
16.64059409
],
[
0.45861308,
9.51695315,
19.32439624
],
[
0.1607726,
10.04979596,
9.36001779
],
[
5.34292271,
14.55730275,
2.50666662
],
[
2.2750288,
0.17375564,
6.69433959
],
[
4.90229545,
2.12612549,
19.50409412
],
[
4.75930563,
2.90445054,
10.04849856
],
[
2.87551499,
5.87170397,
19.06349476
],
[
1.97109718,
8.97851287,
5.77160162
],
[
2.2728969,
8.73748516,
15.99309011
],
[
4.61624813,
9.95995823,
19.64329435
],
[
4.68621179,
10.19700031,
8.65747534
],
[
8.6974223,
0.20128869,
2.14368775
],
[
7.29858896,
13.79799734,
19.28510686
],
[
6.74515694,
0.97829496,
6.32492359
],
[
5.77735729,
1.42430392,
15.38639625
],
[
6.47393142,
3.6763136,
1.95030317
],
[
8.71711702,
4.8170081,
6.19993086
],
[
8.52307995,
3.16902567,
9.49830141
],
[
8.6968301,
4.514086,
13.95470873
],
[
6.92092054,
6.24991335,
19.51259362
],
[
6.35811491,
6.4319333,
9.6691248
],
[
7.0490378,
10.62029707,
2.37202863
],
[
9.62630624,
12.48199397,
6.41100191
],
[
9.8734717,
12.29830357,
14.78549372
],
[
13.32669873,
0.28368268,
1.67215269
],
[
10.87370673,
1.91342209,
15.39629151
],
[
10.68679293,
3.93976044,
2.52010334
],
[
12.90280522,
4.9554939,
5.62808914
],
[
13.16100244,
1.93764355,
8.97314447
],
[
14.02080255,
5.28309171,
16.05760719
],
[
12.73220217,
6.77816977,
2.68380215
],
[
10.48409289,
8.84357311,
6.70583892
],
[
11.09699826,
5.32715338,
8.98143566
],
[
12.25700763,
8.80906522,
14.83280347
],
[
12.74680402,
10.24199977,
18.79530203
],
[
12.92190776,
12.11080339,
5.44703717
],
[
13.90219427,
6.97375843,
10.35071014
],
[
15.17350254,
2.83697333,
11.78360592
],
[
0.71467839,
4.61662791,
0.28727495
],
[
0.73075227,
7.13063378,
17.27649459
],
[
0.33932799,
10.01379347,
3.69943054
],
[
14.91770794,
13.85010351,
19.39049656
],
[
14.66920581,
1.28625771,
6.02035798
],
[
0.01472029,
2.29706775,
9.35987197
],
[
0.23872245,
6.93236362,
2.02106988
],
[
15.30300722,
8.81691924,
5.79497526
],
[
15.30600204,
10.79320284,
1.61651009
],
[
0.16547633,
12.17740141,
5.80928693
],
[
0.71963591,
12.37630166,
16.01790117
],
[
2.91522592,
13.49999864,
19.24179688
],
[
2.17428789,
13.28619627,
10.14109733
],
[
2.40913569,
0.16491986,
15.22730134
],
[
2.42074272,
3.69221214,
2.39561059
],
[
4.36097805,
4.60607772,
6.08614581
],
[
4.77916956,
5.49558997,
16.18389151
],
[
2.03921657,
5.7925776,
9.47424031
],
[
2.59012754,
11.14239922,
2.28197137
],
[
5.10597685,
12.41869287,
5.96534034
],
[
5.04176594,
12.24880563,
15.30160952
],
[
6.38349471,
13.71860721,
10.11520301
],
[
8.65307532,
2.88166508,
19.96090087
],
[
9.05458383,
7.86444292,
2.26490986
],
[
6.66495675,
8.46310716,
6.08454174
],
[
9.06370364,
9.69617437,
19.31210529
],
[
8.48115252,
9.51204438,
10.17409541
],
[
10.61909653,
14.0736062,
18.7924897
],
[
11.27880226,
0.82794021,
11.25740737
],
[
12.6503946,
2.73301008,
18.94920974
],
[
11.29030777,
6.1065481,
19.28369028
],
[
10.79690744,
10.99059382,
2.00150852
],
[
13.12570759,
11.8863043,
15.43820573
],
[
16.81410389,
1.51910903,
13.80019689
],
[
8.74726823,
12.18679401,
0.22894501
],
[
14.56750047,
0.30088534,
11.18120347
],
[
2.75848025,
6.31520726,
14.31039637
],
[
7.6395751,
10.03099613,
15.73470931
],
[
12.32110009,
0.02917418,
6.98115623
],
[
16.09580465,
3.34383633,
2.56749642
],
[
4.36585098,
7.24514722,
2.3925066
],
[
16.52609387,
14.49779679,
8.0659056
],
[
0.51592068,
0.05801135,
17.87729296
],
[
15.29610392,
13.55119633,
14.2816897
],
[
15.31040121,
13.22399415,
4.15759138
],
[
15.23500627,
1.69299655,
0.04362246
],
[
14.9674016,
3.64315379,
7.56910118
],
[
15.60989982,
4.00102477,
17.74369657
],
[
0.04125064,
5.66729419,
11.41850216
],
[
0.96715669,
2.17839285,
4.4728022
],
[
0.2078606,
7.46170436,
7.60001605
],
[
15.85320756,
6.29680305,
14.4793032
],
[
12.50589891,
11.58320635,
10.49890985
],
[
15.0585997,
6.18264129,
3.96429013
],
[
15.05360834,
8.55284232,
0.05570509
],
[
15.08660209,
11.00269722,
7.74109117
],
[
14.93620136,
11.38360276,
17.58939305
],
[
0.63598407,
9.95033119,
14.14990571
],
[
16.6466987,
12.20150565,
11.08600068
],
[
0.11960656,
12.63809271,
0.272005
],
[
4.82886322,
0.19295111,
8.08846679
],
[
5.10162844,
0.11196381,
17.79179793
],
[
2.26893765,
12.39769508,
13.49990187
],
[
3.00748997,
1.30561437,
11.47649879
],
[
2.65894065,
13.19889351,
4.18708966
],
[
2.64878873,
0.76803862,
0.7457691
],
[
2.54914761,
2.81181408,
7.84579341
],
[
2.61305396,
3.49123117,
17.90589546
],
[
4.80192679,
0.11567103,
13.28620597
],
[
4.17687295,
5.03643724,
11.4733948
],
[
4.66607715,
2.45221404,
4.035286
],
[
4.4818536,
5.093291,
0.77887134
],
[
4.12394759,
7.53596593,
7.17783228
],
[
4.97941622,
7.8186522,
17.79519357
],
[
2.019488,
3.23209231,
14.23340085
],
[
2.32130464,
8.71367399,
11.40060737
],
[
2.04292202,
6.11180854,
3.94493709
],
[
2.31240479,
8.67932728,
0.68141868
],
[
2.55606784,
11.30000722,
7.62997264
],
[
3.3312686,
11.20959802,
17.32299188
],
[
5.10902243,
9.51982514,
14.4193067
],
[
3.9077455,
11.20520211,
11.18639067
],
[
4.8526864,
10.12370585,
4.07909595
],
[
4.84463254,
12.13729607,
0.92611277
],
[
8.96142303,
0.09446809,
8.06690554
],
[
8.80185173,
0.84156753,
17.42869406
],
[
7.46744927,
11.69250331,
12.63520219
],
[
6.82989164,
1.70832362,
11.19070292
],
[
7.23028345,
13.75169376,
4.06249275
],
[
6.57174519,
1.13383689,
0.52421949
],
[
6.41706374,
3.91961253,
8.17841989
],
[
6.61839327,
4.05465486,
17.9676002
],
[
6.16445008,
3.33434116,
13.83179922
],
[
8.02592341,
5.37933282,
11.12749826
],
[
8.50543253,
2.48162268,
3.75484399
],
[
8.73904518,
5.08681436,
0.8024533
],
[
8.67285464,
7.42751884,
7.98213964
],
[
8.80547259,
6.92111009,
17.70569878
],
[
7.1536872,
6.55975169,
15.22769715
],
[
5.86848771,
8.56468197,
11.29290531
],
[
6.93618227,
6.10842369,
4.12482245
],
[
6.79283713,
8.55984647,
0.71387512
],
[
7.14478734,
11.34389305,
7.95022483
],
[
6.90890744,
11.28500252,
18.10369645
],
[
10.61359757,
10.0456052,
12.99849355
],
[
9.76807783,
12.89589813,
10.58059259
],
[
9.01086289,
10.04689466,
4.56260948
],
[
14.88070419,
9.36983671,
10.55969797
],
[
12.72210101,
0.06864945,
17.09619258
],
[
7.74852215,
14.15890149,
14.59929622
],
[
9.72584583,
2.09339062,
13.23879206
],
[
11.41199548,
13.72849801,
3.56185522
],
[
11.05720272,
1.74919092,
0.32475193
],
[
10.72860193,
3.2808576,
7.21268442
],
[
11.51979197,
4.40723609,
16.82670826
],
[
13.50880729,
2.8926695,
14.02860027
],
[
12.57349379,
3.82042616,
10.85640987
],
[
13.12530151,
2.61342669,
3.33528507
],
[
12.9892996,
4.67496162,
0.91298853
],
[
13.000196,
6.75837353,
7.53704055
],
[
13.03719975,
7.63141577,
17.28738979
],
[
11.62620103,
6.13636702,
14.21879753
],
[
11.45140186,
7.56147685,
11.2975092
],
[
10.54339703,
6.07557159,
4.31847785
],
[
11.60259781,
8.45995675,
0.11253512
],
[
10.94150465,
11.12509399,
8.01613766
],
[
10.72320449,
11.34430334,
17.4377977
],
[
14.49169946,
9.31844853,
13.78540609
],
[
12.04149924,
14.36750204,
13.96979119
],
[
13.00459516,
9.81467343,
3.95439487
],
[
12.88130007,
12.20219434,
0.10482723
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3853950339494508566697091039466276133829082966136732440753100139011298798973214822563892566250400438970510164482699987485174512428611412595800065701408399 | 1 | CASTEP | PBEsol | null | [
[
0.03419,
0.09129,
0.07178
],
[
0.03836,
-0.44439,
-0.89097
],
[
-0.85996,
0.8193,
0.08843
],
[
0.41966,
1.15623,
-0.05491
],
[
-0.25198,
0.0983,
0.42451
],
[
0.33035,
-0.25716,
0.50702
],
[
-0.04771,
0.04442,
-0.45658
],
[
-0.28061,
-0.60288,
0.10304
],
[
1.4178,
-0.18162,
-0.20469
],
[
-1.89388,
-0.20565,
0.32532
],
[
-0.61331,
0.23797,
0.06783
],
[
-0.98196,
1.33413,
-0.5584
],
[
-0.87875,
-0.47183,
-0.28235
],
[
-0.54761,
0.7574,
0.43225
],
[
-0.09307,
-0.33632,
0.38549
],
[
0.40014,
-0.34102,
-0.34923
],
[
0.11797,
0.02558,
0.13789
],
[
0.56873,
-0.93408,
0.77832
],
[
1.22147,
0.08645,
-0.30489
],
[
0.02082,
0.19639,
-0.05955
],
[
0.72417,
0.5215,
-0.20547
],
[
0.3303,
-0.37256,
0.44906
],
[
0.71685,
-0.59567,
1.28313
],
[
-0.51725,
0.0437,
-0.07448
],
[
0.89999,
-0.52676,
0.59266
],
[
-0.32153,
0.75454,
-0.07644
],
[
-0.45721,
0.21609,
-0.00145
],
[
-2.05098,
0.65264,
-0.66835
],
[
-0.01682,
1.18634,
0.00751
],
[
-1.19411,
1.29292,
-1.28543
],
[
-0.00772,
-0.12414,
-0.62905
],
[
-0.31492,
0.12757,
0.3006
],
[
1.30002,
-0.25175,
1.5587
],
[
-0.40853,
-0.63309,
0.26508
],
[
-0.07962,
-0.97388,
-0.32637
],
[
-0.01265,
-0.55495,
0.38242
],
[
-0.63278,
-0.15236,
-0.63362
],
[
0.01849,
0.60543,
-0.35501
],
[
1.03781,
-0.26294,
-1.11232
],
[
0.00283,
0.28611,
0.31497
],
[
-1.24639,
-0.62758,
0.24246
],
[
0.411,
-0.53384,
0.94455
],
[
0.08087,
0.23417,
0.01165
],
[
0.11967,
-1.06083,
-0.3384
],
[
0.18388,
0.14811,
-0.05251
],
[
-0.63194,
0.45246,
-0.17855
],
[
0.15314,
0.43756,
1.30383
],
[
-0.15406,
-0.33071,
0.7167
],
[
-0.14453,
0.17814,
-0.07532
],
[
0.11591,
-0.95843,
-1.03163
],
[
0.30068,
-0.04433,
0.70182
],
[
-0.28249,
0.52262,
-1.06408
],
[
-0.11404,
0.10404,
-0.85624
],
[
-0.54664,
0.48507,
1.37935
],
[
1.11129,
-1.08595,
0.20864
],
[
-1.17133,
-0.5405,
-0.27689
],
[
-0.07978,
-0.40433,
0.29513
],
[
-0.08686,
0.24771,
-0.62038
],
[
-0.27615,
0.83116,
-0.22262
],
[
0.32316,
-0.37069,
-0.46622
],
[
0.06904,
0.14925,
-0.42874
],
[
-0.46521,
-0.83525,
-0.6307
],
[
0.22663,
0.21859,
0.45381
],
[
-0.79112,
-0.35998,
0.28059
],
[
-0.42812,
-0.08528,
0.11985
],
[
0.0795,
0.28625,
-0.60895
],
[
0.74506,
-0.5814,
0.26129
],
[
-0.03245,
-0.27397,
-1.11227
],
[
0.51435,
-0.0227,
0.53873
],
[
-0.16798,
0.28407,
-0.5695
],
[
0.07981,
0.11075,
0.81308
],
[
-0.50192,
0.23535,
0.63043
],
[
0.37247,
-0.88874,
1.58689
],
[
0.37414,
-0.60484,
-0.38139
],
[
0.73978,
-0.26476,
-0.05079
],
[
-0.10202,
-0.24769,
0.37253
],
[
0.38089,
0.57201,
0.40041
],
[
0.30765,
-0.04842,
-0.54619
],
[
0.05755,
-0.5018,
0.47622
],
[
0.14155,
-0.19848,
0.5396
],
[
-0.50435,
0.14337,
-0.71628
],
[
0.10893,
1.26244,
-0.07118
],
[
0.45458,
-0.20806,
-0.81136
],
[
-0.01518,
0.19498,
0.13249
],
[
-0.62267,
0.08365,
-0.7451
],
[
0.84636,
0.90367,
0.85746
],
[
0.26465,
0.0445,
-0.32616
],
[
0.13027,
0.30974,
0.09053
],
[
0.3503,
-0.22072,
0.54362
],
[
-1.54533,
1.03089,
-1.24939
],
[
-0.06267,
-0.17455,
-0.08158
],
[
-0.27674,
0.60286,
0.26909
],
[
0.27295,
-0.49157,
0.52376
],
[
-0.0825,
0.05863,
-0.05622
],
[
0.48962,
-1.51359,
0.76751
],
[
0.52464,
0.17954,
-0.25445
],
[
0.22288,
0.33383,
-0.80385
],
[
0.02939,
0.09156,
0.38738
],
[
-0.29715,
0.31789,
0.70008
],
[
0.55872,
-0.40479,
-0.99908
],
[
-0.50779,
0.4107,
-0.61672
],
[
0.73688,
-0.65928,
0.15665
],
[
-0.05153,
0.00549,
0.2934
],
[
0.26184,
0.05168,
0.04889
],
[
0.53769,
-0.26977,
-0.20183
],
[
-0.41875,
-0.22207,
-0.55932
],
[
-0.45864,
-0.46956,
0.19227
],
[
0.37093,
-0.11086,
0.2287
],
[
-1.4236,
0.19077,
-0.41835
],
[
-0.14886,
1.40174,
0.16079
],
[
0.44899,
0.36647,
0.27855
],
[
-0.30686,
0.6756,
-0.2336
],
[
0.48504,
-0.22891,
0.04145
],
[
0.19329,
-0.69889,
-0.23886
],
[
0.07833,
0.57099,
-0.51887
],
[
0.34883,
-0.038,
0.12291
],
[
-0.37204,
-0.37347,
-1.5389
],
[
0.05632,
0.04729,
0.31472
],
[
-0.25894,
0.01402,
0.7614
],
[
0.509,
-0.40798,
-0.49642
],
[
-0.06748,
-0.4001,
-0.42495
],
[
0.30013,
-0.21995,
1.60085
],
[
-0.26802,
-0.05807,
-1.43324
],
[
-0.41184,
0.23722,
-0.38263
],
[
-0.83497,
-0.36352,
0.92329
],
[
-0.15579,
-0.0652,
0.08022
],
[
0.28461,
-0.05189,
-0.16699
],
[
-0.19864,
-0.58488,
0.27874
],
[
0.93125,
0.43307,
-0.99887
],
[
-0.50386,
0.01263,
-0.3231
],
[
-0.75615,
0.41369,
-0.4759
],
[
0.4974,
0.23668,
-0.16431
],
[
0.66587,
-0.36202,
0.30373
],
[
0.30774,
-1.05031,
1.31735
],
[
0.98464,
0.28645,
0.08495
],
[
0.16695,
0.10954,
-2.08581
],
[
0.38735,
-1.22628,
0.55305
],
[
-0.09329,
1.65505,
-0.32683
],
[
2.1096,
-0.90928,
1.75244
],
[
0.23918,
0.48944,
0.11163
],
[
0.04994,
0.75799,
-0.01538
],
[
-0.22374,
-0.86644,
0.33676
],
[
0.54223,
0.33494,
0.16423
],
[
0.49582,
0.46008,
-0.77155
],
[
0.82733,
0.20025,
-0.65902
],
[
-0.43366,
0.09676,
0.17435
],
[
-0.46721,
0.01406,
-0.9064
],
[
-0.19058,
-0.46896,
-0.01272
],
[
-0.41289,
-0.05486,
0.47549
],
[
-0.07117,
0.17699,
0.45369
],
[
0.20815,
0.20275,
0.53212
],
[
-0.09703,
-0.21826,
-0.192
],
[
-0.85637,
0.40216,
0.76225
],
[
1.02797,
0.55828,
0.2509
],
[
-0.16827,
-0.40015,
-0.08704
],
[
-1.48242,
0.49724,
-1.87824
],
[
-0.57038,
-0.69787,
0.04593
],
[
0.04902,
-0.89962,
0.37434
],
[
0.476,
-0.10454,
-0.0619
],
[
-0.78176,
-0.49082,
-0.12573
],
[
0.17298,
0.15226,
1.15309
],
[
-0.18345,
0.74619,
0.04165
],
[
0.15572,
-0.37666,
0.82572
],
[
0.54065,
0.47922,
-0.88901
],
[
-0.2148,
1.21486,
0.72279
],
[
0.29578,
0.33306,
0.53058
],
[
-0.05375,
0.28427,
-0.55723
],
[
-0.32859,
-0.0986,
0.25139
],
[
0.50114,
0.12902,
0.10345
],
[
-0.65018,
0.42179,
0.42464
],
[
0.95122,
-0.89689,
0.75415
],
[
-0.47866,
-0.06538,
-0.42076
],
[
0.84709,
0.52808,
-0.19564
],
[
-0.67697,
-0.57359,
-0.35904
],
[
-0.0836,
-0.27175,
-0.23138
],
[
-0.02908,
0.17361,
0.11511
]
]
| null | [
[
0.1866505642267407,
-0.041824332207368156,
0.08342210840345284
],
[
-0.041824332207368156,
0.18556124429326934,
-0.034592648230857705
],
[
0.08342210840345284,
-0.034592648230857705,
0.18939317967061733
]
]
| true | null | null | -252,616.66506 | null | 0.904308 | 2.889334 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T15:32:37 | 5836510799366666446500197764739011631619532498472376622267793403765022955593688113919927621657730702728626794312378813970476412351192203965288896115278929 | PO_5836510799366666446500197 | {"config-type": "iter_5", "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": "12311335613912890739531929734913368786220262585580202921926661016051947719066128757377003240550986611948696238083633535607862156055420609081180952121780260", "id": "MD_1231133561391289073953192"} | MD_1231133561391289073953192 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:08 | 1574646177857799536906424236586871306722741311314619709094058221330608509137401434786784616415667134450605545703454992790395988474954023255935026827174336 | CO_1574646177857799536906424 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge20Sb82Te144 | Ge10Sb41Te72 | A72B41C10 | [
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,
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
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.08130081300813008,
0.3333333333333333,
0.5853658536585366
]
| 3 | 246 | [
[
17.707531,
0,
0
],
[
0,
17.707531,
0
],
[
0,
0,
23.610041
]
]
| [
[
4.05812342,
0.02882786,
3.18464038
],
[
2.90584125,
17.04930666,
8.09382899
],
[
3.49314693,
17.26280636,
20.23541062
],
[
1.50747753,
8.30881623,
4.00268108
],
[
3.99465963,
12.13599803,
4.44343333
],
[
1.72522704,
13.99059629,
18.36849385
],
[
6.36263462,
17.41119547,
23.24491172
],
[
9.45596321,
17.34279128,
2.15188997
],
[
6.6778818,
-0.01588366,
11.31360111
],
[
9.4676856,
2.31784498,
22.82040318
],
[
10.20300853,
8.87235841,
5.10933092
],
[
9.09883773,
7.68627257,
10.63570961
],
[
9.40599256,
14.38389826,
5.10272011
],
[
14.75040874,
17.36549233,
8.71507999
],
[
15.3466036,
2.8944376,
12.19479867
],
[
14.63300781,
1.07741472,
17.36629483
],
[
16.7167061,
9.19059815,
23.13500698
],
[
13.02009964,
8.12118723,
14.36099632
],
[
12.24309318,
5.56719462,
4.55182702
],
[
14.3973914,
13.89079665,
11.52009453
],
[
0.62546541,
15.93040319,
3.88736964
],
[
3.13129354,
4.73295742,
5.7963359
],
[
1.6769386,
17.28580844,
11.43908847
],
[
17.46890431,
2.09145419,
10.17989416
],
[
3.17453533,
4.48191776,
11.41299938
],
[
16.64520309,
15.89449232,
18.08179712
],
[
17.73189656,
1.30500962,
20.22570689
],
[
4.53155197,
2.35818273,
17.90859386
],
[
17.52209774,
6.50769472,
22.87189668
],
[
3.08987562,
5.85595133,
3.23577973
],
[
5.16291398,
8.44403094,
1.24807399
],
[
0.29654802,
5.65732596,
5.05861655
],
[
3.01180312,
6.15860845,
9.01979118
],
[
6.72186731,
9.08874444,
10.42919258
],
[
2.16076147,
7.93453215,
13.77650614
],
[
5.52092485,
6.31877307,
11.66109369
],
[
6.05560374,
11.37200661,
15.37459899
],
[
3.12601669,
8.61327952,
19.92980225
],
[
5.6141727,
5.78724611,
21.61610221
],
[
4.5257439,
11.23100154,
18.19229211
],
[
1.35211165,
10.89670106,
6.92869707
],
[
5.10892372,
11.85430663,
10.33449271
],
[
4.47279838,
13.95250739,
17.0005989
],
[
6.61629501,
2.67231433,
2.37689366
],
[
6.09762371,
0.31887722,
5.3373567
],
[
6.05027378,
3.4681439,
8.92627181
],
[
4.16282805,
1.21957078,
11.62409676
],
[
11.39729296,
17.30820847,
13.65380476
],
[
9.4394598,
4.67815261,
11.54930015
],
[
5.9064355,
17.75059572,
17.29699936
],
[
6.82690838,
2.17085476,
20.09580445
],
[
11.15799339,
6.54967927,
13.64650926
],
[
7.91840059,
5.77768404,
23.24120494
],
[
5.76222537,
6.06553767,
5.54614029
],
[
7.91266335,
11.98759121,
9.29657169
],
[
9.34844309,
6.17854713,
8.26585174
],
[
7.5504381,
6.62355509,
16.02009751
],
[
8.3736258,
8.51746407,
20.15669474
],
[
9.72541871,
0.58912956,
15.97450652
],
[
9.29971196,
12.3973966,
23.19530702
],
[
9.68077803,
14.54009639,
20.34460706
],
[
6.21293516,
14.23170203,
8.42545562
],
[
5.73688589,
13.55800131,
12.76760187
],
[
9.15229677,
12.29619806,
14.93098993
],
[
6.38124524,
13.22979222,
19.7578031
],
[
10.60670482,
15.61859128,
16.8922052
],
[
12.79990649,
2.67353615,
1.67536851
],
[
15.14790739,
16.95820141,
2.44708631
],
[
14.90499548,
2.67739639,
23.26030546
],
[
12.28619331,
2.86422855,
8.58383178
],
[
10.83810684,
2.77199003,
14.4865073
],
[
16.98100871,
17.28819896,
14.30208927
],
[
11.25880236,
8.40438378,
22.75630192
],
[
13.09790653,
7.28735731,
2.68151041
],
[
9.5810138,
6.57342507,
2.13031039
],
[
16.37849226,
8.14783707,
6.2640272
],
[
0.26711811,
5.66699427,
14.27359195
],
[
13.84229572,
5.52662667,
17.14088977
],
[
16.12649639,
10.7213965,
19.08980421
],
[
16.48140843,
7.82359447,
15.49420746
],
[
12.53310712,
14.52970207,
2.09043303
],
[
16.06499813,
10.86969707,
2.80364515
],
[
15.31630601,
14.21349869,
22.79048926
],
[
12.65289857,
14.77050679,
8.0364802
],
[
15.61310194,
11.83670534,
9.0546396
],
[
15.20549228,
14.38099423,
5.96953916
],
[
12.44120504,
8.73505421,
8.98425807
],
[
16.97569645,
12.95219126,
16.95470098
],
[
13.00600444,
14.33989505,
19.187597
],
[
0.62636849,
17.29680482,
23.25650425
],
[
0.77335871,
4.05426318,
7.85343155
],
[
2.76387998,
8.87949454,
23.26469693
],
[
1.50990346,
3.48119435,
18.17099585
],
[
2.07836833,
5.71666389,
20.27729483
],
[
6.14185713,
11.57330582,
22.3033905
],
[
5.79193861,
9.36174144,
13.30099992
],
[
9.01191146,
-0.33430048,
8.40720506
],
[
6.51663702,
13.71639517,
2.30611075
],
[
11.79750087,
0.00097391,
9.92500016
],
[
16.23389256,
3.02071001,
15.49380609
],
[
17.28129302,
4.29882189,
20.66601055
],
[
11.9450046,
13.68089157,
22.13608975
],
[
9.58280226,
2.89479175,
5.75988199
],
[
11.87580357,
10.7448944,
14.55100993
],
[
3.68219253,
14.1277057,
23.53000296
],
[
0.61739078,
8.74215493,
10.12509525
],
[
2.45118269,
0.59773542,
5.69070457
],
[
4.31293479,
15.31019692,
6.32978116
],
[
11.21710112,
8.97394651,
11.63139226
],
[
9.73512244,
14.64409272,
7.83109645
],
[
12.20349914,
17.43370174,
22.28360529
],
[
12.54279314,
17.97799583,
7.19185459
],
[
11.29200398,
14.84209833,
11.65818966
],
[
14.87489268,
2.58028829,
19.97211144
],
[
16.13299505,
5.39387331,
7.41397785
],
[
12.17160788,
5.9607445,
7.51491078
],
[
13.28399497,
11.29919324,
22.16359545
],
[
3.56750086,
-0.53970784,
23.55240889
],
[
3.49757382,
2.60915157,
2.16015348
],
[
0.33107771,
2.92978183,
22.91099491
],
[
0.88156943,
0.72507027,
2.49765902
],
[
3.13099251,
2.60568089,
9.33548104
],
[
0.04035546,
17.23709502,
7.89278949
],
[
-0.08187962,
2.82969887,
5.34613963
],
[
4.46217386,
15.64729518,
10.80208957
],
[
0.94931844,
1.95080328,
13.55950626
],
[
1.40815599,
15.13019986,
13.82138883
],
[
2.85882776,
16.88859311,
17.55560014
],
[
3.6466181,
2.41553743,
20.50189715
],
[
0.72198916,
16.15909595,
20.4704958
],
[
17.77239369,
1.15665592,
17.12979305
],
[
3.04964411,
5.74905097,
23.2824989
],
[
4.07747775,
8.48721961,
4.36599239
],
[
0.6402512,
4.7526482,
1.84701351
],
[
5.1084102,
9.32816796,
7.38847901
],
[
3.47069378,
8.5965459,
11.13610082
],
[
0.59941763,
5.64648895,
10.96830426
],
[
1.51758853,
8.09981425,
6.93051505
],
[
2.89309183,
4.27796241,
14.82070743
],
[
3.88404068,
9.48234744,
15.85180514
],
[
17.62609406,
9.40427493,
12.77749448
],
[
4.01440352,
5.84350294,
18.1229022
],
[
5.57873993,
8.65416621,
21.59091029
],
[
0.85198015,
7.99716369,
17.57890325
],
[
5.38170824,
11.08239994,
1.60852848
],
[
3.70181248,
14.85029692,
3.0903891
],
[
1.20678595,
11.17830392,
3.36240038
],
[
1.77868607,
11.46089841,
0.55408044
],
[
3.90757399,
11.94220681,
7.60052079
],
[
6.47155365,
13.09190368,
5.65077999
],
[
0.90731618,
11.77890796,
9.72318152
],
[
0.74640785,
13.89559539,
5.8753587
],
[
2.58914206,
12.1464986,
12.3756988
],
[
4.1471923,
15.99639916,
14.10171085
],
[
16.92259157,
14.23559769,
11.74089563
],
[
15.87349118,
14.78879867,
8.65777842
],
[
2.95841491,
11.59290806,
21.52560492
],
[
3.67155031,
14.25440309,
20.14998949
],
[
1.602868,
11.15790485,
18.78620269
],
[
2.39960065,
12.50849365,
15.49640319
],
[
9.2974454,
17.18239646,
22.98789281
],
[
9.62023598,
2.81206217,
2.02262499
],
[
6.82745731,
16.762303,
2.30273452
],
[
6.92569869,
2.48941325,
23.14610369
],
[
9.06214772,
-0.06904166,
5.57914713
],
[
9.11376518,
3.20490374,
9.18950016
],
[
6.16213225,
0.55780493,
8.52076936
],
[
6.62157185,
3.34592652,
5.44464072
],
[
9.24157814,
1.1431982,
12.34569044
],
[
8.14548197,
3.68263522,
14.75129391
],
[
7.1758884,
17.28729587,
14.50140523
],
[
6.16466443,
3.63850805,
11.7659931
],
[
9.87318806,
2.33946587,
19.80259135
],
[
9.80664316,
5.21276068,
20.61619336
],
[
6.34223555,
16.75759279,
20.33190486
],
[
5.38422271,
1.90122219,
14.88990846
],
[
7.98604336,
8.92259467,
23.80810563
],
[
10.96719474,
9.11342873,
2.16740176
],
[
6.34021689,
5.48419943,
2.2535548
],
[
9.68647985,
5.94165578,
5.25448545
],
[
9.01481549,
9.17411244,
7.75511934
],
[
5.95764568,
6.65100177,
8.41778236
],
[
7.5133054,
9.46942094,
4.81425263
],
[
12.12409857,
5.13523711,
10.82059984
],
[
8.2824143,
7.79444787,
13.40519103
],
[
4.84088482,
6.57604579,
14.61969154
],
[
10.33919715,
5.93653831,
16.43289547
],
[
11.11979824,
7.6061814,
19.57600578
],
[
7.3265972,
5.1664909,
19.04060088
],
[
6.25040429,
8.60520489,
17.47530239
],
[
10.11009712,
10.66030552,
20.93429144
],
[
9.58889365,
14.66360642,
2.19745735
],
[
8.59257942,
11.49059394,
3.11950028
],
[
6.47036724,
14.54680755,
23.14310522
],
[
13.14729283,
11.55159639,
4.39977836
],
[
10.30679237,
11.67829377,
5.43562169
],
[
7.93938401,
11.22370603,
12.16410561
],
[
9.13763493,
14.86490563,
13.41579194
],
[
10.94300625,
9.36565481,
17.13779685
],
[
7.99957191,
15.25530357,
10.63330139
],
[
14.10390678,
12.4234975,
16.49310107
],
[
10.00450711,
12.70959808,
18.00610333
],
[
8.19660361,
10.45730638,
17.96740647
],
[
7.55897313,
14.55980487,
16.77450915
],
[
15.12380744,
17.15390504,
22.83230264
],
[
15.46630651,
2.29200969,
3.20494502
],
[
12.38420449,
17.4811048,
2.22678102
],
[
12.30760171,
2.84852197,
22.39669738
],
[
16.30449249,
17.16440561,
5.47446021
],
[
15.39609615,
2.35327775,
7.95648938
],
[
12.49960447,
2.82075657,
5.29608635
],
[
16.43820206,
17.07429198,
11.5064007
],
[
14.27420011,
0.9266351,
14.0755037
],
[
12.53599345,
2.36507096,
11.68220107
],
[
13.98969321,
16.07420605,
16.62970877
],
[
14.63249429,
17.10460728,
19.93409928
],
[
12.35100287,
2.56895547,
17.37580967
],
[
14.79280057,
5.56822166,
23.67690464
],
[
16.89410015,
7.86821745,
2.46035515
],
[
11.65899256,
5.4754342,
0.38916431
],
[
14.15359411,
8.22702515,
22.50480776
],
[
15.613704,
5.02849612,
3.19920778
],
[
15.45440705,
8.61930008,
9.13448876
],
[
13.13920049,
8.34219493,
5.40632163
],
[
15.48079127,
5.43281217,
10.56530447
],
[
16.18659575,
12.63889191,
14.19430943
],
[
13.78139952,
4.38252538,
14.35348833
],
[
14.89150235,
7.26743634,
12.67840314
],
[
16.93930748,
5.32146722,
17.59399006
],
[
17.57879725,
8.28576103,
20.38710513
],
[
14.2723054,
6.12551308,
19.92869258
],
[
14.11520419,
8.31442952,
16.97609168
],
[
16.85080524,
11.88419694,
22.43119165
],
[
15.77779969,
13.88479379,
2.48755392
],
[
12.97590164,
11.52060821,
1.60302734
],
[
15.62999493,
11.13770056,
5.66643345
],
[
12.81770256,
11.34840247,
7.92515885
],
[
12.13660009,
14.81149972,
4.9724399
],
[
14.04580837,
11.17159277,
12.12720312
],
[
2.02083656,
14.55419159,
9.0600463
],
[
13.97710315,
15.42069191,
13.85059445
],
[
10.90759119,
12.31549927,
10.1988058
],
[
0.94441346,
14.60150611,
0.94461413
],
[
15.69730125,
13.61930478,
19.97400025
],
[
13.14460129,
10.95690666,
18.94979667
],
[
11.15809963,
16.85850801,
19.49311093
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8026768512066123871820445969601493765547091432900322545023715362989072868536847021640414239506498377845930404759649607791533018187760657787072072296648304 | 1 | CASTEP | PBEsol | null | [
[
-0.46932,
0.4619,
-0.03656
],
[
0.31132,
0.271,
0.10976
],
[
0.17129,
-0.29787,
0.33492
],
[
-0.87623,
0.24261,
-0.06883
],
[
0.22061,
0.27458,
-0.112
],
[
-0.12031,
0.09647,
-0.5867
],
[
-0.02499,
0.06958,
-0.50331
],
[
0.35147,
0.86895,
-0.09481
],
[
0.01254,
-0.15277,
-0.03924
],
[
0.83972,
-0.32552,
0.19607
],
[
-0.14044,
-0.24024,
0.35995
],
[
0.03496,
-0.45622,
-0.04711
],
[
-0.17401,
0.14365,
-0.09314
],
[
-0.15854,
0.81003,
0.3899
],
[
-0.14498,
0.2729,
-0.18261
],
[
-0.11929,
0.37146,
-0.25322
],
[
0.0543,
-0.10371,
0.31975
],
[
0.57335,
1.29843,
0.58413
],
[
0.29063,
-0.56901,
0.65076
],
[
-1.48031,
-0.47935,
-0.26567
],
[
0.58604,
-0.10162,
-0.43981
],
[
0.59119,
-0.42393,
0.61802
],
[
0.04022,
-0.26236,
-0.06243
],
[
-0.21774,
-0.02178,
-0.02534
],
[
0.08138,
0.24301,
1.08556
],
[
-0.00516,
-0.26383,
-0.47994
],
[
-0.06271,
0.24511,
-0.30012
],
[
-0.30262,
1.20467,
-0.48752
],
[
0.02978,
-0.36427,
0.41612
],
[
0.12649,
-0.09918,
-0.90938
],
[
-0.17082,
-1.5221,
0.52708
],
[
-0.06176,
0.0204,
-0.53941
],
[
-0.05326,
0.3136,
-0.38678
],
[
-0.2476,
0.32507,
-0.77972
],
[
-0.28465,
0.08553,
-0.0347
],
[
-0.07966,
0.933,
0.30155
],
[
0.58541,
1.19196,
-0.3371
],
[
0.01463,
-0.24335,
-0.01628
],
[
-0.50022,
-0.33518,
-0.54111
],
[
0.40353,
0.25095,
0.54665
],
[
-0.86781,
1.05311,
-0.40062
],
[
-0.50781,
0.13669,
0.48742
],
[
-0.30357,
0.01157,
-0.62196
],
[
-0.20321,
-0.12134,
0.68628
],
[
-0.3146,
-0.33642,
0.24332
],
[
0.31768,
0.00382,
-0.6953
],
[
0.17275,
-0.34616,
0.74316
],
[
-0.1126,
-0.09348,
-0.01195
],
[
-0.61844,
0.2515,
0.66293
],
[
0.02614,
-1.25025,
0.39296
],
[
0.2599,
-0.21328,
-0.34654
],
[
-1.01431,
-0.9005,
0.23252
],
[
0.26658,
0.12439,
0.29092
],
[
0.04151,
0.39971,
-0.31821
],
[
0.73684,
-0.37309,
-0.00826
],
[
-0.15483,
0.1471,
-0.11013
],
[
0.37986,
-1.15943,
-0.46007
],
[
-0.20395,
-0.29034,
0.1636
],
[
-0.36622,
-0.37821,
0.58868
],
[
-0.34423,
-0.19279,
-0.36205
],
[
-0.64018,
-0.38637,
0.39063
],
[
-0.36626,
0.44863,
0.45111
],
[
-0.31569,
-0.1658,
0.25642
],
[
-0.25162,
-0.01915,
0.03509
],
[
0.13631,
-0.17616,
-0.08354
],
[
-0.32609,
-0.06918,
-0.37169
],
[
-0.64905,
0.37031,
0.86822
],
[
0.51704,
-0.00005,
-0.28398
],
[
1.31538,
-0.26417,
0.02943
],
[
0.28306,
0.7102,
-0.27925
],
[
0.42571,
0.45184,
-0.07755
],
[
0.03905,
0.22292,
0.43587
],
[
-0.26874,
-0.18423,
-0.06538
],
[
0.50384,
0.10477,
-0.44269
],
[
-0.53052,
-0.24438,
0.35952
],
[
-0.62715,
0.42733,
0.2227
],
[
0.39988,
-0.4856,
-0.18132
],
[
-0.46767,
-0.78728,
0.47501
],
[
0.05981,
0.0071,
0.18574
],
[
0.58533,
0.59748,
-0.73188
],
[
0.19721,
-0.38647,
-0.51522
],
[
0.27822,
-0.20949,
-0.38045
],
[
-0.55792,
0.11653,
0.72769
],
[
-0.15944,
-0.08598,
0.20966
],
[
-0.36498,
-0.59643,
0.1599
],
[
0.62235,
-0.07102,
-0.89698
],
[
-0.1911,
-0.3063,
-0.15093
],
[
-0.1196,
-0.15135,
-0.15116
],
[
-0.0802,
-0.10066,
0.10143
],
[
-0.30526,
-0.13933,
0.85668
],
[
0.7688,
-0.30249,
0.77492
],
[
-0.46674,
-0.42273,
-0.31354
],
[
0.49243,
-0.12447,
-0.14546
],
[
1.05763,
0.43323,
0.48738
],
[
0.43152,
0.52556,
-0.09435
],
[
-0.23279,
-0.03793,
-0.00384
],
[
-0.06634,
0.09621,
0.40441
],
[
0.16578,
0.5241,
0.78206
],
[
0.00714,
-0.47598,
0.58682
],
[
-0.37936,
0.29075,
-0.23364
],
[
-0.98923,
0.77909,
-0.62472
],
[
-0.21046,
1.43525,
0.11449
],
[
0.23639,
-0.09392,
-0.50376
],
[
0.25712,
-0.07223,
-0.23155
],
[
-0.71627,
0.5679,
0.07265
],
[
0.18951,
0.29769,
-0.32539
],
[
0.27587,
-0.24307,
-0.35274
],
[
0.2088,
0.58952,
-0.46644
],
[
0.22839,
0.27509,
-0.2226
],
[
0.14338,
-0.26532,
0.26997
],
[
-0.10461,
-0.19312,
0.42675
],
[
-0.19685,
-0.93248,
-1.05486
],
[
0.73164,
-0.22571,
-0.60665
],
[
0.16161,
0.12319,
-0.15547
],
[
-1.20614,
0.51499,
-0.03609
],
[
0.55035,
-0.16472,
0.49703
],
[
0.47684,
-0.73783,
-0.22115
],
[
0.44411,
0.05129,
-0.04386
],
[
0.3694,
-0.14034,
0.01657
],
[
0.63587,
-0.86733,
0.77985
],
[
-0.02568,
0.32195,
-0.56199
],
[
0.00028,
-0.77104,
-0.94912
],
[
0.26481,
0.48672,
0.83805
],
[
0.40972,
-0.97414,
-0.0554
],
[
-0.322,
-0.05034,
-0.22543
],
[
-0.25274,
-0.4001,
-0.23443
],
[
0.35696,
0.17158,
-0.16528
],
[
0.72274,
0.13804,
-0.22203
],
[
-0.3685,
-0.01602,
0.9939
],
[
0.29813,
-0.28155,
0.03615
],
[
0.17999,
-0.86901,
0.12076
],
[
0.1633,
-0.00061,
-0.27292
],
[
1.55417,
0.57554,
-0.27599
],
[
0.07422,
0.05016,
-0.04809
],
[
-0.20557,
0.26536,
0.03119
],
[
-0.19249,
-0.08346,
-0.32012
],
[
-0.10575,
-0.1167,
0.04872
],
[
0.27172,
-0.50981,
0.31715
],
[
-0.25152,
-0.24353,
0.08581
],
[
-1.30836,
0.13742,
-0.0292
],
[
-0.36678,
0.45935,
0.79316
],
[
0.33603,
0.01032,
0.03941
],
[
-0.08997,
-0.10771,
-0.37262
],
[
0.25142,
0.17757,
-0.47362
],
[
-0.47168,
1.42338,
0.60936
],
[
-0.05602,
-0.78154,
0.33625
],
[
0.1574,
-0.13804,
0.67478
],
[
-0.26512,
-0.12929,
0.56578
],
[
-0.01454,
0.07508,
-0.53886
],
[
0.36188,
-0.03116,
-0.70284
],
[
-0.24794,
-0.31299,
0.03817
],
[
-0.02423,
-0.45354,
0.81208
],
[
0.51969,
0.17326,
0.31714
],
[
0.32301,
-0.21579,
0.31239
],
[
1.36947,
-0.76043,
-0.01976
],
[
0.21124,
-0.69423,
0.56682
],
[
0.58844,
-0.43751,
-0.35915
],
[
0.57131,
0.45554,
0.8078
],
[
-0.50746,
0.39208,
-0.1636
],
[
-0.23956,
-0.11895,
-0.37571
],
[
0.10265,
0.22447,
-0.2377
],
[
0.10863,
-0.10588,
0.16037
],
[
-0.73713,
0.51113,
0.75672
],
[
-1.57491,
0.43419,
-0.72064
],
[
-0.02879,
-0.06886,
-0.70647
],
[
0.07504,
-0.10027,
-0.53508
],
[
-0.20508,
-0.36368,
0.07506
],
[
-0.24823,
-0.52405,
0.35349
],
[
-0.14007,
0.08232,
-0.47145
],
[
-0.24718,
0.2497,
0.44803
],
[
0.16043,
-0.23744,
-0.21585
],
[
1.09019,
-1.29034,
0.44996
],
[
-0.3886,
-0.42593,
0.04473
],
[
-0.30926,
-0.669,
0.3681
],
[
0.151,
0.74099,
-0.40585
],
[
-0.06856,
0.2801,
-0.41133
],
[
0.46575,
-0.75324,
-0.17429
],
[
-0.15014,
0.10982,
0.01361
],
[
0.05548,
0.63753,
-0.15867
],
[
-0.79359,
0.24513,
-0.88116
],
[
0.69172,
-0.34161,
0.08749
],
[
0.40038,
-0.59896,
0.18405
],
[
-0.29987,
-0.15533,
-0.19776
],
[
0.47906,
0.56415,
-0.30578
],
[
0.42463,
-0.22318,
0.49496
],
[
-0.32502,
-0.29614,
-0.154
],
[
0.668,
-0.1452,
0.03109
],
[
0.49519,
0.13674,
0.07528
],
[
-0.25412,
0.38963,
0.20276
],
[
-0.85637,
-0.86436,
0.71643
],
[
0.2347,
0.36854,
0.82
],
[
0.19639,
-0.97449,
-0.34204
],
[
-0.12476,
-0.14874,
-0.55749
],
[
0.90196,
-0.50542,
-0.54425
],
[
-0.88721,
-0.08288,
0.54559
],
[
-0.06772,
0.17134,
0.15621
],
[
0.85055,
0.69604,
0.36915
],
[
-0.35914,
-0.0802,
1.12149
],
[
0.26717,
0.05373,
-0.46752
],
[
-0.21008,
0.11974,
-0.20815
],
[
-0.00372,
-0.1556,
-0.06158
],
[
0.92061,
0.84874,
0.14276
],
[
0.00464,
0.59084,
-0.22774
],
[
0.4253,
0.14705,
-0.09201
],
[
0.8556,
0.24748,
1.12371
],
[
-0.07211,
-0.82098,
0.03358
],
[
0.00691,
0.49762,
0.23875
],
[
-1.02978,
-0.37928,
-0.81727
],
[
-1.04922,
0.15461,
-0.42189
],
[
-0.49107,
-0.26679,
0.62461
],
[
0.04823,
0.00276,
-0.32958
],
[
-0.50424,
0.64151,
-0.69846
],
[
0.35885,
0.30993,
0.50574
],
[
0.77119,
-0.17435,
-0.04141
],
[
-0.10903,
0.08626,
0.84387
],
[
-0.33746,
-0.0486,
-0.62772
],
[
-0.35544,
-0.01332,
-0.01785
],
[
0.18268,
-0.03954,
-0.3238
],
[
-0.4167,
0.51896,
-0.40173
],
[
-0.05887,
0.51422,
-0.01984
],
[
0.08143,
0.396,
-0.17271
],
[
-0.45294,
0.96024,
-0.15192
],
[
-0.24066,
0.47718,
-0.19662
],
[
0.18244,
0.07975,
0.15374
],
[
-0.87568,
-0.77487,
-0.22635
],
[
-0.17102,
-0.34156,
0.27308
],
[
0.12171,
0.26521,
-0.56219
],
[
0.23536,
0.33512,
0.30673
],
[
-0.05781,
-0.42071,
-0.49483
],
[
-0.44351,
0.24701,
0.3333
],
[
-0.2285,
-0.32916,
0.31468
],
[
-0.76807,
0.5902,
0.05924
],
[
0.38409,
-0.79205,
-0.09282
],
[
-0.31765,
0.58171,
0.03833
],
[
0.05419,
-0.02669,
-0.53029
],
[
1.26104,
-0.13183,
0.87073
],
[
-0.09113,
0.81402,
-0.01394
],
[
0.45353,
0.46725,
-0.06483
],
[
-0.00219,
0.5599,
-0.19672
],
[
0.00151,
-0.19573,
0.07768
],
[
-0.07372,
-0.20472,
-0.52622
],
[
0.04481,
-0.15443,
0.01395
],
[
-0.78524,
0.32838,
-0.42961
],
[
0.34172,
0.24238,
-0.36277
],
[
0.23424,
0.37485,
0.21612
],
[
-0.46687,
0.07804,
-0.5296
]
]
| null | [
[
0.48530576792613284,
-0.04865905802416439,
0.05721610992394618
],
[
-0.04865905802416439,
0.40363582952703264,
-0.003461639107312888
],
[
0.05721610992394618,
-0.003461639107312888,
0.34321735014148497
]
]
| true | null | null | -327,980.585363 | null | 0.719358 | 1.785549 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:50:19 | 12473351157719385754117048070076276191792029872445108303618713982901290722179907577837821544680995400714227027470043755642925428755553791363092692902342827 | PO_1247335115771938575411704 | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "2036576152423771349992827806949710796652379906764549083779498130567693410526630415376928095780047713238757923351557880432579202467922048407473264846982286", "id": "MD_2036576152423771349992827"} | MD_2036576152423771349992827 | null | [
"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"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:06 | 1586526808538219846398675939174082216533911066650937430629266430258941270204485505643604234630676690145766463994401140496479771959298814653229310318518785 | CO_1586526808538219846398675 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
19.2,
0,
0
],
[
0,
19.2,
0
],
[
0,
0,
19.2
]
]
| [
[
19.2584064,
29.8040448,
6.6206592
],
[
21.0174912,
24.0100224,
5.2722816
],
[
18.9656256,
13.287648,
2.989536
],
[
5.3795904,
10.0718784,
25.330848
],
[
16.7484096,
1.3072896,
1.8371904
],
[
24.9883968,
3.4001664,
32.0260224
],
[
37.1432256,
12.636,
-0.8101248
],
[
14.8161024,
7.2782208,
14.5582464
],
[
-1.2243264,
40.466016,
28.4181696
],
[
20.6752704,
32.8968192,
14.6286144
],
[
10.6950912,
14.5376832,
9.2207616
],
[
29.5084992,
4.1284416,
-0.6836352
],
[
3.263808,
3.6500928,
-8.3392128
],
[
12.961344,
2.4330816,
7.1876928
],
[
23.7883008,
8.548992,
8.281056
],
[
2.6108928,
10.1052096,
-4.0606272
],
[
3.438816,
-2.1518592,
-5.6488896
],
[
-1.1487936,
-4.1071296,
14.5410624
],
[
-7.252896,
29.643168,
19.4275584
],
[
15.4298496,
6.358848,
7.9228416
],
[
3.664992,
6.0225024,
16.2813504
],
[
28.9773888,
17.166624,
4.0871232
],
[
9.8258496,
-14.1469632,
16.053888
],
[
0.1449216,
28.3371648,
13.2728832
],
[
17.6060544,
-6.7234368,
-3.6458688
],
[
-0.8290368,
1.5771648,
12.5675904
],
[
24.8857728,
0.5712,
28.0238592
],
[
-16.4000832,
9.403872,
10.7973888
],
[
16.4511168,
6.7127808,
10.8187392
],
[
8.916384,
-0.3212736,
26.7131904
],
[
0.9231744,
-1.0389888,
22.1429568
],
[
-9.5407872,
12.190272,
1.8645504
],
[
12.6810624,
24.1460352,
5.4648
],
[
13.9483968,
16.2599424,
12.5130816
],
[
17.621376,
18.1461888,
22.0619328
],
[
6.0200256,
12.3623424,
10.007136
],
[
22.6303872,
8.1911616,
13.1413056
],
[
3.5522112,
-7.408224,
26.639712
],
[
19.770336,
15.6672768,
3.957216
],
[
21.6668352,
4.1807232,
0.7881024
],
[
12.7365696,
29.3255616,
-3.042336
],
[
9.374688,
10.2989952,
23.1075072
],
[
7.5970176,
8.3166912,
-3.7405056
],
[
7.3450176,
13.5029568,
20.7790656
],
[
12.3622656,
17.7922944,
19.9363584
],
[
8.1568896,
-5.7531456,
-5.0166336
],
[
17.195232,
-10.8248064,
-1.9646208
],
[
32.09712,
11.3112384,
24.0745728
],
[
8.3885568,
35.931264,
19.3091136
],
[
17.2598976,
15.5094912,
17.2642176
],
[
13.0744128,
22.1210496,
18.2019264
],
[
24.8991936,
17.7172224,
15.8202816
],
[
28.7284608,
11.1836736,
-8.0719296
],
[
4.8563328,
0.0949248,
19.8182208
],
[
28.4429376,
35.417952,
-2.7701952
],
[
-11.9007936,
-10.9709376,
7.2099264
],
[
-0.4868352,
1.2148992,
-3.6614784
],
[
6.861792,
20.195616,
22.56288
],
[
6.8403648,
29.6784768,
-0.0917952
],
[
2.6338752,
11.6520192,
12.7382016
],
[
15.9383232,
20.6112192,
11.4322944
],
[
18.1795392,
3.8144448,
22.2792576
],
[
-6.1997568,
17.4724224,
8.4498624
],
[
11.1138432,
26.5131648,
13.9099584
],
[
10.2624768,
16.0176192,
6.8474112
],
[
15.6190656,
21.3182016,
6.9289728
],
[
-4.0542528,
-5.683104,
18.69696
],
[
7.6122624,
16.4280192,
8.0276736
],
[
-12.26592,
15.6261504,
13.0686336
],
[
21.3662592,
10.2056256,
19.622304
],
[
10.3227264,
6.610176,
24.5188224
],
[
4.0239552,
7.05936,
4.7383488
],
[
3.7042368,
9.3414336,
2.960256
],
[
12.0344256,
2.2828416,
1.6922112
],
[
-15.6194304,
13.7999424,
10.1127936
],
[
39.1936128,
20.9492736,
0.2664384
],
[
19.0058496,
37.14096,
11.6096256
],
[
7.1873472,
22.8031488,
28.5098496
],
[
4.244736,
17.5007424,
2.5611648
],
[
11.6783616,
3.6347904,
11.751456
],
[
19.9478784,
9.0896064,
4.0909056
],
[
51.4800576,
4.7280768,
2.6989632
],
[
14.4306816,
10.0238592,
26.184864
],
[
14.395296,
19.3166016,
15.93744
],
[
1.2486912,
14.0744256,
19.8415488
],
[
5.2162368,
3.7593216,
17.0472192
],
[
13.9971264,
5.9851392,
31.3677888
],
[
13.8736512,
18.8533056,
12.3138432
],
[
19.6932288,
25.5356352,
12.5207232
],
[
16.5044736,
18.0599808,
26.1534912
],
[
-3.5068992,
-2.6341056,
-9.6784128
],
[
0.8917632,
7.2836352,
-3.7678656
],
[
22.7245632,
25.8545088,
-0.2744256
],
[
16.55328,
17.6325696,
14.4125376
],
[
10.6620864,
6.4620672,
19.682304
],
[
6.4647168,
-0.7132416,
6.0708672
],
[
9.3204672,
23.2756416,
-5.645376
],
[
10.297536,
-7.6474752,
6.514368
],
[
11.5089408,
1.0500864,
4.9199808
],
[
29.585952,
31.6167936,
-0.981408
],
[
16.132416,
21.3216576,
17.5626624
],
[
14.3836032,
19.5008832,
1.4822016
],
[
-13.3974336,
-3.618336,
20.0212992
],
[
7.6740288,
18.5111616,
10.0550016
],
[
12.6343488,
12.3077376,
2.144352
],
[
16.7018304,
9.652128,
14.7832896
],
[
21.8672064,
18.3735936,
5.659584
],
[
14.904,
10.0648512,
19.1456064
],
[
13.5529344,
9.5313408,
13.6335168
],
[
20.3743872,
17.9783808,
15.2200896
],
[
1.339968,
3.1119168,
16.8150144
],
[
20.9569536,
6.68928,
21.629952
],
[
11.9739264,
31.3084992,
9.363552
],
[
25.4449536,
24.73824,
7.0771584
],
[
-8.0938944,
21.5245824,
14.4561792
],
[
7.6423872,
8.1690816,
4.5017856
],
[
11.5768512,
27.7714176,
3.3732672
],
[
16.8450624,
5.6237184,
13.4679936
],
[
12.0025152,
20.0642688,
17.48592
],
[
17.4051072,
13.0007808,
5.852352
],
[
9.7379328,
23.5603968,
7.5765888
],
[
6.9641856,
19.001088,
-0.9862272
],
[
12.4928832,
35.6442816,
3.6334464
],
[
8.0423424,
2.9821056,
5.4471168
],
[
22.6865856,
12.3038016,
18.8486784
],
[
2.8957632,
18.3768,
-0.685728
],
[
0.004704,
16.6709952,
19.7304192
],
[
-1.3231104,
9.6010368,
10.3088448
],
[
10.6128192,
14.4127104,
-4.8347904
],
[
21.3141312,
11.8990848,
5.2507968
],
[
-7.5551616,
-2.6150592,
10.9540992
],
[
-1.7881152,
27.970368,
-11.6711808
],
[
22.6613376,
5.5392,
-6.1795776
],
[
20.4516096,
15.5924544,
6.5804544
],
[
3.9326016,
1.10928,
11.6644416
],
[
0.6795072,
15.0816384,
12.2238528
],
[
5.4966528,
12.6853056,
3.6684096
],
[
14.3690304,
22.3376064,
13.2260544
],
[
4.0995456,
-4.6186368,
7.1504256
],
[
18.4745856,
10.9167552,
20.7447936
],
[
12.9993408,
24.113952,
15.8385024
],
[
26.3331648,
24.947712,
16.7883648
],
[
29.2459008,
26.9117568,
16.7491968
],
[
3.0583872,
15.6802176,
15.8105856
],
[
8.0766912,
-1.0065024,
14.5979328
],
[
7.2499392,
-6.8090496,
6.314016
],
[
8.7882816,
8.1635136,
12.286944
],
[
4.2060096,
16.7066112,
-8.3963904
],
[
13.3274688,
4.5772032,
28.0743936
],
[
8.9714496,
-10.4235648,
20.3089728
],
[
16.5168,
16.008864,
4.4274624
],
[
27.44736,
11.2338048,
16.6236672
],
[
12.423648,
17.27136,
14.4934656
],
[
28.9708608,
18.6723456,
1.7527296
],
[
24.3275328,
8.7097728,
16.7849088
],
[
18.7253952,
6.3480384,
5.075232
],
[
13.855968,
-0.4902336,
4.829856
],
[
20.9260608,
2.5499328,
3.6972864
],
[
17.5886784,
-19.2769152,
18.4849344
],
[
6.8291328,
14.7992256,
-2.6536896
],
[
15.3600384,
22.5619776,
3.8840256
],
[
16.5971712,
14.4063168,
1.9904256
],
[
19.8207744,
3.37488,
10.9361088
],
[
-0.3680448,
-0.355584,
8.8087296
],
[
16.185216,
10.7927424,
4.5592896
],
[
12.2318592,
0.819648,
9.7646016
],
[
1.44528,
2.9259648,
7.2180096
],
[
25.6155648,
5.838912,
30.4443456
],
[
-4.0360896,
14.0020224,
-3.3792192
],
[
8.3712576,
-5.0064384,
-8.6214912
],
[
0.9617472,
11.6672064,
28.1835264
],
[
14.7534528,
12.9076608,
-11.3922624
],
[
4.3110912,
20.0324544,
15.254688
],
[
14.6508096,
7.2220032,
5.5537728
],
[
-4.942464,
8.1765312,
28.9625856
],
[
11.558592,
-10.1981952,
26.740512
],
[
15.259584,
17.2021248,
-1.0070976
],
[
18.6427584,
12.3952896,
12.570336
],
[
22.1350848,
-1.0616448,
8.5564992
],
[
13.5071808,
7.5101376,
17.5087296
],
[
22.2366912,
-4.4348736,
22.4629056
],
[
2.998464,
4.7771328,
27.7935168
],
[
4.4446272,
1.7449536,
5.1532608
],
[
10.0104768,
11.3609088,
13.484544
],
[
8.5235904,
1.9221696,
-7.8104832
],
[
5.4618816,
2.7163008,
20.6126016
],
[
0.184704,
10.4338944,
17.2597248
],
[
-0.7133376,
4.5872256,
19.6354752
],
[
-10.3955904,
21.4360704,
0.0985728
],
[
13.4425536,
14.0784576,
5.6862912
],
[
5.2323648,
13.4024832,
12.610656
],
[
25.056384,
10.4807424,
-4.599456
],
[
9.1764672,
4.4850048,
3.2816832
],
[
24.7548096,
9.5866176,
10.9894848
],
[
6.8118528,
21.2117952,
15.186336
],
[
1.9043904,
8.2434048,
25.966464
],
[
28.1847936,
-4.8400704,
3.6692928
],
[
-1.3964352,
0.8479488,
5.0959296
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3600618541235832198906446603574665933708697631208230802761652515686641326817130143070554663471592907113421334491209975240426268144087390047540843233617226 | 1 | CASTEP | PBEsol | null | [
[
-0.02544,
0.77641,
0.18457
],
[
0.303,
0.14868,
-0.07181
],
[
-0.23392,
0.15559,
-0.26008
],
[
0.09812,
0.4493,
-0.32359
],
[
0.86346,
-0.11748,
0.24933
],
[
0.1169,
-0.2998,
-0.45887
],
[
0.33472,
0.35606,
0.4042
],
[
-0.06567,
0.03897,
0.83183
],
[
-0.44367,
0.6501,
-0.25002
],
[
-0.0915,
0.22534,
-0.16939
],
[
0.28966,
0.0664,
0.30465
],
[
0.54682,
0.00138,
-0.42624
],
[
0.31584,
-0.5946,
0.96181
],
[
-0.67321,
0.0564,
0.24207
],
[
-0.07181,
-0.04445,
0.25534
],
[
-0.03555,
-0.58582,
-0.10807
],
[
0.00446,
0.71727,
0.22294
],
[
-0.14781,
0.35823,
-0.02914
],
[
0.17674,
-0.39483,
0.17177
],
[
-0.03406,
-0.0918,
0.8518
],
[
-0.0293,
0.41179,
-0.26993
],
[
0.42646,
-0.38916,
-0.01327
],
[
0.18782,
0.24176,
0.83132
],
[
0.03542,
0.13587,
0.17764
],
[
-0.11253,
-0.09541,
-0.36559
],
[
0.59831,
-0.75651,
0.36507
],
[
-0.97003,
0.32366,
-0.34176
],
[
0.02432,
0.22748,
0.0616
],
[
0.25982,
0.07662,
-0.28484
],
[
0.13149,
0.183,
-0.24348
],
[
0.5033,
-0.48949,
-0.03967
],
[
0.60111,
-0.04432,
-0.00864
],
[
0.12337,
0.2548,
-0.01851
],
[
0.48322,
-0.98759,
-0.18164
],
[
-0.45157,
0.30327,
0.45485
],
[
0.0514,
-0.01823,
0.14261
],
[
-0.10659,
0.79235,
-0.07042
],
[
-0.11758,
0.11337,
0.39669
],
[
0.14896,
0.30407,
0.17262
],
[
-0.19312,
0.02431,
0.45468
],
[
0.24487,
-0.98707,
0.39467
],
[
0.42298,
-0.30745,
0.20565
],
[
0.06377,
0.00035,
-0.47362
],
[
-0.66228,
-0.22815,
0.80238
],
[
-0.20511,
-0.14411,
0.22202
],
[
-0.36471,
0.06492,
0.51193
],
[
0.05327,
0.91244,
-0.39812
],
[
-0.25461,
0.45475,
-0.39258
],
[
-0.55025,
0.49047,
-0.17248
],
[
-0.68208,
-0.35129,
-0.09273
],
[
0.9661,
2.00894,
0.74946
],
[
-0.04227,
-0.42986,
0.53295
],
[
-0.38035,
-0.04647,
-2.04728
],
[
0.70513,
0.74992,
0.39954
],
[
-0.14,
0.11458,
-0.31148
],
[
0.27969,
-0.32524,
1.00319
],
[
-0.0948,
0.17036,
-0.4786
],
[
-0.78515,
0.41546,
0.40536
],
[
0.29138,
-0.20187,
-0.2944
],
[
-0.65185,
-0.11187,
-0.03861
],
[
0.63325,
0.62553,
-0.3973
],
[
0.21433,
0.31811,
0.58352
],
[
0.15017,
-0.21143,
0.70837
],
[
-0.31176,
0.29239,
-0.28151
],
[
-0.04754,
0.09266,
0.34726
],
[
0.85278,
-0.61536,
-0.24589
],
[
0.5358,
-0.47079,
-0.1255
],
[
-0.3029,
-0.83321,
-0.39783
],
[
0.18578,
0.70216,
-0.11253
],
[
-1.20375,
-1.36401,
0.20217
],
[
0.44822,
-0.25763,
-0.09187
],
[
-0.69684,
-0.0562,
0.50142
],
[
-0.28097,
0.04136,
0.17305
],
[
0.119,
-0.17192,
0.22667
],
[
0.08825,
0.49912,
-0.34045
],
[
0.21883,
0.2993,
-0.87643
],
[
-0.60481,
0.95451,
0.28249
],
[
0.45442,
0.48162,
0.23569
],
[
0.05528,
-0.24907,
0.24511
],
[
0.74091,
-0.29395,
-0.0486
],
[
0.51486,
-0.01416,
0.22199
],
[
0.24999,
0.15198,
0.26
],
[
0.17509,
-0.67457,
0.16295
],
[
0.04076,
-0.67294,
0.16114
],
[
-0.23499,
-0.2284,
0.34357
],
[
0.0963,
-0.20108,
0.08935
],
[
-0.65825,
-0.61958,
-0.61641
],
[
-0.49753,
0.86753,
0.24029
],
[
-0.27176,
0.09069,
1.04007
],
[
-0.26985,
0.3437,
0.70014
],
[
-0.73772,
0.47951,
-0.54289
],
[
-0.01894,
0.17182,
-0.50643
],
[
0.0325,
-0.26038,
-0.20269
],
[
0.40778,
-0.0516,
-0.38414
],
[
0.27985,
-0.67633,
0.58861
],
[
0.49279,
0.0244,
0.83236
],
[
-1.30788,
1.06722,
-0.60647
],
[
0.08195,
-1.02305,
-0.38036
],
[
0.08862,
-0.00379,
-0.20235
],
[
0.2852,
0.15824,
0.16846
],
[
-0.5899,
0.45726,
-0.305
],
[
-1.47532,
0.27125,
0.02923
],
[
0.07059,
0.6642,
-0.09374
],
[
0.49538,
-0.26288,
0.04953
],
[
-0.67117,
-0.12764,
0.16966
],
[
0.61415,
0.00872,
0.29642
],
[
0.20951,
0.02442,
-0.23573
],
[
-0.14272,
0.03507,
-1.02784
],
[
-0.92693,
-0.03855,
0.23433
],
[
0.07455,
0.13369,
-0.01985
],
[
-0.2497,
-0.4939,
0.2846
],
[
0.69118,
0.26504,
-0.01026
],
[
-0.27983,
0.31519,
0.15946
],
[
-0.34298,
0.84473,
-0.33524
],
[
0.70815,
-0.86507,
0.15282
],
[
-0.23934,
0.42106,
-0.6446
],
[
-0.36241,
0.25976,
0.52982
],
[
1.19467,
0.31438,
-0.41069
],
[
-1.0088,
-2.01448,
-0.89664
],
[
-0.08733,
-0.96768,
-0.2554
],
[
-0.19507,
-0.19459,
0.30885
],
[
0.23529,
-0.79134,
-0.23685
],
[
-0.34344,
0.2366,
-0.39823
],
[
0.24753,
-0.06537,
-0.4105
],
[
0.75652,
1.08648,
-0.23661
],
[
-1.06386,
0.37834,
-0.35175
],
[
0.16443,
0.48511,
0.16445
],
[
0.05985,
-0.30432,
-0.4001
],
[
0.14097,
0.05089,
0.22216
],
[
-0.15574,
0.21274,
-0.90457
],
[
-0.09386,
-0.34032,
-0.70716
],
[
-0.18895,
-0.11093,
0.74446
],
[
0.2663,
-0.43955,
0.15497
],
[
0.35146,
0.17269,
-0.09815
],
[
0.67255,
0.237,
-0.43161
],
[
0.11642,
-0.17188,
0.56931
],
[
0.42995,
-0.19573,
0.11213
],
[
0.02929,
-0.06334,
-0.61311
],
[
-0.64121,
-0.25618,
0.17141
],
[
0.1797,
-0.1051,
0.05697
],
[
-0.3737,
0.26772,
0.43827
],
[
0.38777,
-0.07806,
0.08545
],
[
0.38914,
0.20248,
-0.52056
],
[
-0.01971,
-0.8437,
0.00733
],
[
0.42908,
-0.19471,
-0.04856
],
[
-0.83979,
-0.53395,
-0.63775
],
[
0.42861,
0.06529,
0.50015
],
[
0.0537,
-0.40928,
-0.19535
],
[
0.13765,
0.13625,
0.09078
],
[
-0.57115,
1.12014,
-0.13439
],
[
0.09184,
0.53697,
-0.06819
],
[
-0.3889,
-0.3217,
0.49946
],
[
-0.22146,
0.247,
0.45433
],
[
0.10835,
-0.30106,
-0.09708
],
[
-0.3461,
0.14795,
0.40425
],
[
-0.34029,
-0.55864,
-0.19935
],
[
-0.30361,
-0.11495,
0.2696
],
[
0.03884,
0.29379,
-0.46363
],
[
0.49601,
0.01821,
0.40159
],
[
0.21972,
0.13131,
-0.42103
],
[
-0.42627,
0.00945,
-0.03029
],
[
0.25791,
-0.15155,
0.14979
],
[
-1.12254,
-0.1352,
0.37754
],
[
0.33369,
-0.63315,
-0.057
],
[
-0.0152,
0.40098,
0.04393
],
[
0.53035,
-0.06846,
-0.39923
],
[
-0.19741,
-0.00778,
0.11812
],
[
0.36836,
-0.93397,
-0.21593
],
[
0.66272,
0.04394,
-0.0126
],
[
-0.20898,
-0.19487,
-0.04977
],
[
0.42237,
-0.31527,
0.07648
],
[
0.0085,
-0.02715,
0.3308
],
[
-0.50059,
-0.3633,
-0.087
],
[
-0.51529,
-0.42925,
-0.19371
],
[
-0.28274,
0.16245,
-0.15465
],
[
-0.24423,
0.35886,
-0.22116
],
[
-0.15685,
-0.03089,
-0.25587
],
[
0.21027,
-0.36382,
0.26184
],
[
0.80097,
0.30979,
0.34192
],
[
0.54886,
0.47892,
-0.66876
],
[
0.04568,
0.01536,
-0.61923
],
[
0.19575,
0.34782,
-0.73648
],
[
-0.05245,
-0.77521,
-0.24888
],
[
0.69325,
0.02453,
1.65537
],
[
-0.44084,
0.68787,
0.17314
],
[
-0.37241,
-0.28696,
-0.50342
],
[
-0.15187,
-0.42349,
-0.20038
],
[
0.72671,
-0.52328,
-0.15367
],
[
-0.01787,
0.12605,
0.13119
],
[
-0.12651,
-0.12287,
-0.1528
],
[
-0.32156,
-0.95542,
-0.05631
],
[
-0.40351,
0.23827,
-0.00205
],
[
0.32976,
0.24787,
0.33083
],
[
-0.34665,
0.06902,
-0.22481
],
[
-0.11464,
0.71505,
-0.05186
],
[
0.57703,
-0.33016,
-0.5623
],
[
0.27576,
0.46624,
-0.11546
],
[
-0.0277,
0.04855,
-0.05426
]
]
| null | [
[
-0.6887982416270774,
0.0017461936067406062,
0.05843475741186218
],
[
0.0017461936067406062,
-0.6908623511075858,
-0.028031742749988472
],
[
0.05843475741186218,
-0.028031742749988472,
-0.6993021490088528
]
]
| true | null | null | -284,172.184745 | null | 0.698738 | 2.424824 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:41:16 | 9366836177964861017603208764146429829561616596392480499515783281120501689489789192168396567595248370720476525329755347356049717796292685214488578785238746 | PO_9366836177964861017603208 | {"config-type": "aimd", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "11598964150824304561406563066599627773802852226592167872332117863146893682976906357645543298602203713007596255418592805153267519841194089810872727949878097", "id": "MD_1159896415082430456140656"} | MD_1159896415082430456140656 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 159012005447181234249734006411843783596222001830739391664389052237487267151735558282999320349646666030688647515293403569643116571882466471471311035673121 | CO_1590120054471812342497340 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge54Sb36Te108 | Ge3Sb2Te6 | A6B3C2 | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
]
| [
"Ge",
"Sb",
"Te"
]
| [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
]
| 3 | 198 | [
[
19.2,
0,
0
],
[
0,
19.2,
0
],
[
0,
0,
19.2
]
]
| [
[
24.8077824,
23.4061056,
5.7952896
],
[
21.4440576,
15.1156224,
10.5179712
],
[
8.7944256,
-0.0296064,
7.1223168
],
[
8.3419776,
0.0866112,
23.7052416
],
[
11.1471744,
3.5157888,
2.8627968
],
[
10.5886272,
1.4218176,
25.1255616
],
[
20.5075968,
18.0805632,
10.620864
],
[
8.27712,
5.7815808,
8.705568
],
[
3.5360256,
25.3168512,
20.4752832
],
[
18.2508288,
16.7275584,
8.6033088
],
[
15.179808,
9.3843456,
1.0928256
],
[
22.001568,
-0.0121344,
4.6871808
],
[
0.6186048,
10.3118208,
4.1820096
],
[
14.1052416,
0.707424,
10.1081472
],
[
13.507584,
8.819712,
5.6385408
],
[
6.2064576,
12.4113408,
13.3279104
],
[
4.3880256,
8.129376,
0.256992
],
[
-7.8702912,
-2.1062976,
21.5337408
],
[
-1.7518464,
9.6038592,
18.6726144
],
[
15.0156864,
7.970592,
10.6560768
],
[
11.9054208,
6.1913088,
11.995968
],
[
22.5272448,
14.8194048,
5.831616
],
[
17.411616,
-1.4301888,
2.7451584
],
[
-0.0585984,
16.5386688,
17.2897344
],
[
20.420064,
3.5324352,
2.3834112
],
[
3.207936,
3.0374784,
9.9316032
],
[
28.436544,
5.7363648,
20.6006592
],
[
-0.1303296,
18.240768,
13.9372416
],
[
15.475776,
11.8444032,
19.4695488
],
[
6.1559808,
2.6387712,
17.0748672
],
[
6.192384,
-2.438496,
14.6023104
],
[
-2.316768,
9.8422848,
4.4569152
],
[
13.135104,
12.6336,
7.2599808
],
[
2.204352,
5.2798656,
5.4670656
],
[
15.6816,
11.8986432,
22.1871936
],
[
15.3912768,
15.1285824,
19.1547456
],
[
18.3670848,
7.7283648,
21.4114944
],
[
6.44304,
4.3490496,
20.0307264
],
[
10.8281856,
17.3003136,
8.6018688
],
[
14.8067712,
10.4087232,
-1.3739328
],
[
9.3091776,
11.2737024,
1.0773312
],
[
4.8423552,
18.8451456,
26.6962368
],
[
13.7482752,
3.8741184,
-0.9192768
],
[
17.926272,
2.6657856,
14.9888256
],
[
6.6300864,
13.1259456,
7.4095104
],
[
5.7288768,
-6.1018752,
3.2031744
],
[
9.868512,
1.4839488,
3.0358464
],
[
19.7428416,
9.1075776,
12.7722816
],
[
7.9045632,
16.6291008,
10.8956736
],
[
20.2659648,
14.2502016,
23.844096
],
[
9.738624,
13.9830912,
15.2674752
],
[
20.1733632,
20.941056,
9.3444672
],
[
15.7107456,
16.4928384,
4.2366528
],
[
10.4621568,
-0.2686464,
16.939584
],
[
23.5018176,
23.299008,
2.8968384
],
[
2.1603648,
-0.7946304,
8.1490176
],
[
5.5624896,
1.1116032,
5.153376
],
[
11.3203392,
-1.767264,
14.9245824
],
[
2.3188416,
19.817376,
-0.8956608
],
[
4.6092096,
-0.8385216,
13.1005248
],
[
7.1424768,
16.9291008,
0.5515968
],
[
19.9695744,
12.8378688,
16.2652992
],
[
-3.0792,
12.9363264,
10.0857792
],
[
12.7348992,
18.9428544,
7.5571776
],
[
11.5919232,
12.1997184,
14.6618496
],
[
10.7442432,
16.0442112,
6.3303936
],
[
1.5125952,
4.1849856,
14.069376
],
[
10.7556096,
11.3363904,
7.8143808
],
[
0.8370816,
4.6621824,
7.7053824
],
[
15.5325504,
15.4252416,
8.585088
],
[
9.0743616,
10.2941568,
15.4079616
],
[
3.6130944,
6.165216,
14.9725248
],
[
3.793536,
6.1575744,
8.1028416
],
[
-2.3144448,
2.7086016,
3.699648
],
[
-3.6996096,
12.6739584,
6.447552
],
[
18.527904,
11.1480192,
6.9548928
],
[
11.0616,
22.576512,
9.209088
],
[
6.0672192,
25.8087168,
13.5126336
],
[
2.8020288,
2.0857728,
6.3296832
],
[
19.0336704,
1.0480512,
4.6918272
],
[
8.6940864,
1.8864384,
13.79424
],
[
27.1945152,
8.4967104,
10.1319168
],
[
-0.2566272,
11.188224,
20.8192704
],
[
8.3827008,
21.5885184,
11.219712
],
[
3.166368,
8.5795776,
13.1449536
],
[
9.0083328,
14.1842496,
11.9284416
],
[
12.1937472,
7.3256448,
21.8674368
],
[
16.8949248,
11.915328,
12.8801664
],
[
18.5141376,
19.316832,
7.7135616
],
[
2.5463424,
11.6727168,
19.8430464
],
[
-4.181184,
2.7446592,
-3.2636352
],
[
4.9863552,
0.5384832,
1.903392
],
[
22.0576512,
14.878176,
2.7754752
],
[
21.8997504,
10.538496,
16.104384
],
[
12.6351744,
11.2899264,
19.5767616
],
[
11.3677248,
7.4255232,
5.8635072
],
[
9.5749632,
13.9112832,
1.4458368
],
[
5.9149632,
-3.774144,
4.9078272
],
[
8.7353088,
3.4559232,
7.3684224
],
[
26.1220608,
18.7962048,
9.5068608
],
[
11.8643328,
15.2434944,
16.8581184
],
[
18.6133056,
13.6746816,
8.6387136
],
[
1.752384,
1.2469248,
12.1120704
],
[
9.2257344,
5.6274048,
11.2002432
],
[
10.8982272,
11.0286528,
12.2515584
],
[
10.5735552,
8.4593664,
9.2667072
],
[
20.7312576,
8.8341504,
0.8495808
],
[
16.2932544,
4.9899072,
13.6938624
],
[
10.9054464,
3.2353152,
0.3557376
],
[
11.5215744,
6.2471424,
19.045824
],
[
5.177088,
-4.2755328,
11.6662656
],
[
16.9283328,
5.1023616,
17.3904576
],
[
15.7877952,
26.4019776,
4.6748352
],
[
20.3386752,
19.3339776,
21.230016
],
[
-4.8683136,
18.2945088,
15.0063168
],
[
-0.3024384,
5.2622208,
3.6426816
],
[
0.4041984,
23.7321984,
11.2851264
],
[
14.6907264,
5.7098496,
7.7952
],
[
2.2450752,
13.4646144,
13.0159872
],
[
18.2168448,
16.9345344,
11.5150848
],
[
11.3508288,
15.6104832,
11.130816
],
[
3.6092352,
15.9719232,
-4.0514688
],
[
11.686368,
22.2533376,
12.3542976
],
[
12.6109632,
8.930208,
11.6718528
],
[
17.6419776,
10.774656,
16.1373888
],
[
6.8783616,
13.8171264,
-3.151968
],
[
3.3655104,
2.4340224,
16.4064576
],
[
0.7759104,
10.3446144,
10.1557056
],
[
18.729504,
0.81984,
-1.8246912
],
[
16.460544,
7.6812672,
8.5561536
],
[
6.2444928,
7.0787136,
7.6784448
],
[
-2.3909952,
15.0465792,
6.2804928
],
[
22.581888,
10.9058112,
3.0988032
],
[
17.5767744,
3.6769152,
7.071456
],
[
5.2693824,
9.4775232,
14.5768896
],
[
5.6794176,
21.5545152,
8.712384
],
[
5.3155392,
-3.8343552,
8.7702144
],
[
7.918848,
12.042048,
17.9813184
],
[
7.6702848,
-2.6191872,
7.4559936
],
[
14.6024064,
6.5263872,
17.731392
],
[
13.8771072,
17.3822784,
10.3441536
],
[
19.97376,
16.57584,
5.7918336
],
[
14.6169024,
24.6341376,
11.384736
],
[
13.5572736,
13.0411584,
11.6088192
],
[
1.7164608,
-4.1571456,
18.7580928
],
[
10.6219392,
0.1345728,
9.5772096
],
[
7.9926528,
11.587296,
9.5070912
],
[
0.5441472,
8.2436352,
5.8559808
],
[
7.8297216,
3.4483776,
22.0622976
],
[
7.529664,
1.193472,
18.7567104
],
[
13.7478336,
21.7341696,
3.8145408
],
[
21.0820992,
5.0449728,
17.5177728
],
[
8.8707648,
16.6176192,
3.2278656
],
[
17.2339008,
2.0965056,
0.383712
],
[
13.2709248,
19.7626944,
17.4229632
],
[
16.16736,
5.93904,
20.8805376
],
[
16.0285824,
-0.1954752,
5.9772288
],
[
16.5349824,
1.8898176,
9.2675136
],
[
8.0242176,
-14.6240064,
18.0273984
],
[
8.53152,
16.989024,
-2.303136
],
[
16.1655552,
18.5683008,
0.1134528
],
[
14.4863424,
10.917216,
13.2147456
],
[
16.8799872,
0.6212736,
13.4919168
],
[
6.7156224,
0.4375296,
15.3127296
],
[
19.049472,
7.0182144,
9.9436992
],
[
12.5074752,
3.47568,
6.2810688
],
[
5.6743872,
2.0255808,
11.8685568
],
[
13.135488,
9.8801664,
22.6026624
],
[
0.1254336,
4.9157568,
0.3968448
],
[
5.2631616,
-2.4742464,
17.1196416
],
[
11.0204736,
13.3508928,
24.0791808
],
[
17.6588736,
14.0378496,
3.3656448
],
[
4.2491904,
12.7801536,
9.511776
],
[
3.45168,
9.6390528,
9.5622336
],
[
5.0121408,
11.2620864,
17.9202624
],
[
13.957344,
-4.8734208,
21.7257984
],
[
11.4794304,
10.0129728,
-2.4863808
],
[
15.3411456,
14.5385472,
12.6557376
],
[
13.6334784,
6.4905408,
14.9558016
],
[
8.2932288,
5.0841024,
15.01824
],
[
21.5142144,
-0.5266176,
15.5695104
],
[
5.9512128,
10.90992,
24.789984
],
[
6.9563136,
8.862816,
-1.0120128
],
[
5.8331328,
14.7649728,
20.0213376
],
[
8.9610816,
-1.4137344,
-5.8411008
],
[
-1.0816704,
-3.3456,
14.5942848
],
[
3.3157824,
12.3443712,
6.9331968
],
[
6.2678784,
7.2998208,
22.1008128
],
[
-1.3699776,
13.5768384,
-0.5272704
],
[
12.7027392,
14.5654272,
8.9497536
],
[
-0.1198848,
6.7268736,
14.4406656
],
[
13.2050496,
16.8398592,
5.1704832
],
[
8.160768,
9.3139392,
6.2877888
],
[
16.647648,
8.4412224,
12.9844032
],
[
11.9232768,
22.5348864,
15.4887744
],
[
8.9730432,
9.0332352,
21.6853056
],
[
12.9845568,
0.1507968,
1.9067328
],
[
3.030048,
-1.8405312,
0.9611712
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3466529284426278982500930308926940765153736618840960532991158744580956661093306006836082274819039168244849020500613489637388630041727555667471767660058010 | 1 | CASTEP | PBEsol | null | [
[
-0.41482,
-0.5126,
0.06715
],
[
0.23479,
-0.57525,
0.88877
],
[
-0.08799,
-0.06047,
0.31678
],
[
-0.21386,
-0.47439,
-0.31298
],
[
0.75591,
1.34789,
1.07581
],
[
0.34134,
0.34051,
-0.18319
],
[
0.08314,
-0.33282,
0.88627
],
[
0.74015,
-0.15146,
-0.14503
],
[
-0.15862,
-0.67877,
0.29168
],
[
0.04443,
-0.34958,
0.42701
],
[
-0.01114,
-0.64241,
0.49597
],
[
-0.01038,
-0.46084,
-0.49487
],
[
-0.09716,
0.19745,
0.61525
],
[
-0.06835,
0.92864,
-0.37734
],
[
0.98469,
-0.60477,
1.34305
],
[
0.09475,
0.51412,
0.61492
],
[
1.08163,
0.6559,
0.032
],
[
1.25647,
-0.10183,
0.08894
],
[
0.16737,
0.1447,
0.19405
],
[
0.35522,
-0.05033,
1.36506
],
[
0.48559,
-0.80959,
0.59064
],
[
0.63519,
0.32743,
0.17628
],
[
0.16523,
0.52571,
-0.44853
],
[
-0.3796,
0.08885,
-0.37756
],
[
0.89488,
-0.7056,
0.29461
],
[
-0.10182,
0.10999,
0.11343
],
[
-0.118,
-0.14352,
0.06686
],
[
-0.15416,
0.22186,
-0.44386
],
[
0.93316,
2.25725,
1.45264
],
[
0.05453,
-0.03795,
-0.45476
],
[
0.92895,
-0.67784,
-0.49003
],
[
0.32349,
-0.4132,
-0.00049
],
[
-1.4897,
-0.56624,
-0.64976
],
[
0.33338,
0.13635,
-0.18076
],
[
-0.03529,
0.44177,
-0.06918
],
[
0.10884,
-0.46871,
0.68281
],
[
-0.48296,
-0.23484,
0.13672
],
[
-0.9893,
0.07958,
0.86222
],
[
0.15571,
-4.28811,
-0.91839
],
[
-0.53027,
-1.20843,
-1.75467
],
[
0.53136,
0.18829,
-0.19689
],
[
0.41754,
0.41963,
0.19853
],
[
-0.0287,
-0.14811,
-0.46004
],
[
-0.30625,
-0.2473,
0.08038
],
[
-0.07251,
-0.47048,
-0.13871
],
[
-0.22556,
0.34788,
0.41433
],
[
-0.31545,
-0.73758,
0.10227
],
[
-0.99042,
-0.16234,
0.2257
],
[
0.21619,
-0.37801,
0.85983
],
[
-0.75324,
-0.78307,
-0.5114
],
[
-0.70415,
0.91993,
-0.00083
],
[
0.4636,
0.21504,
0.23659
],
[
-0.03197,
-0.16778,
-0.17466
],
[
-0.45542,
0.65164,
0.278
],
[
-0.36631,
-0.032,
0.3391
],
[
0.3292,
0.33529,
-0.58605
],
[
0.1527,
0.45745,
-0.3185
],
[
1.29594,
-0.71229,
0.1381
],
[
-0.19485,
-0.15203,
0.43689
],
[
-0.1559,
0.59862,
-0.07607
],
[
1.41198,
2.11208,
-0.1915
],
[
-0.15213,
-0.57632,
-0.22917
],
[
0.59438,
0.07871,
-0.53176
],
[
0.61211,
0.46539,
-0.54693
],
[
0.42535,
-0.6489,
0.83071
],
[
-0.69185,
-1.25687,
-1.26743
],
[
-0.43666,
0.68996,
-0.1267
],
[
-0.90627,
-0.40638,
-0.27463
],
[
0.14715,
-0.0747,
0.65373
],
[
-0.66077,
0.92437,
1.96876
],
[
-0.2512,
0.67513,
0.41712
],
[
-0.22402,
0.46401,
-0.55535
],
[
-1.1834,
-0.81373,
-0.17134
],
[
-0.03539,
0.40511,
-0.18787
],
[
0.85781,
-1.71603,
-0.44991
],
[
0.00488,
-0.37935,
-0.63453
],
[
0.073,
-0.06429,
0.00672
],
[
0.40033,
-0.06372,
0.39091
],
[
-0.09709,
0.66161,
0.09887
],
[
-0.00249,
-0.3401,
0.15277
],
[
1.08468,
0.01636,
1.74747
],
[
-0.14533,
0.2624,
-0.0397
],
[
-0.91147,
0.24824,
-0.32806
],
[
0.07293,
0.32936,
-1.36661
],
[
-0.04525,
-1.13749,
-0.29844
],
[
-0.02939,
-0.28641,
0.23073
],
[
-0.43276,
-0.47161,
0.24919
],
[
1.55276,
0.13106,
0.06282
],
[
-0.84192,
0.54729,
-0.38964
],
[
-0.49945,
0.14386,
-0.57682
],
[
-0.05603,
0.49799,
0.02965
],
[
0.0445,
-0.09715,
0.0866
],
[
0.16314,
-0.35754,
0.31405
],
[
-0.37177,
0.5911,
0.23858
],
[
-0.02897,
-0.17711,
-0.16102
],
[
-0.23204,
-0.22131,
-0.40782
],
[
0.08137,
-0.37735,
0.40935
],
[
0.0267,
-0.77129,
-0.09569
],
[
0.29671,
-0.24476,
-0.04571
],
[
-0.07214,
0.2661,
-0.20013
],
[
-0.54309,
-0.01164,
-0.59039
],
[
0.79836,
-0.2586,
0.46866
],
[
-0.04647,
-0.09215,
-0.43772
],
[
-0.53015,
-0.26638,
0.10599
],
[
-1.41393,
0.3194,
-0.2274
],
[
0.40781,
0.13703,
-0.45647
],
[
0.09507,
-0.19581,
-0.29952
],
[
0.07088,
-0.01738,
0.9119
],
[
0.04086,
-0.22868,
-0.9094
],
[
0.11438,
0.29692,
0.18389
],
[
-0.06445,
0.16546,
0.88068
],
[
0.41385,
-0.18653,
-0.15587
],
[
-0.07728,
0.40072,
-0.13757
],
[
-0.36467,
0.14627,
0.6567
],
[
-0.4358,
0.57927,
0.48301
],
[
-0.18738,
0.14216,
1.02435
],
[
0.26674,
-0.38476,
0.04488
],
[
-0.10177,
-0.13224,
-0.16726
],
[
0.25481,
0.45377,
-0.29343
],
[
0.37125,
-0.04271,
-0.74067
],
[
-1.55311,
0.50267,
1.33933
],
[
-1.54978,
-0.96959,
-1.31108
],
[
-0.16979,
0.25407,
0.00305
],
[
0.226,
-0.25321,
-0.50058
],
[
0.43396,
0.1953,
0.30836
],
[
-0.23269,
0.26155,
-1.81074
],
[
0.03534,
0.51781,
-0.31803
],
[
0.53885,
-0.20739,
-0.27717
],
[
0.10824,
-0.00343,
-0.47406
],
[
0.45337,
0.12053,
-0.86714
],
[
0.18672,
0.59809,
-0.32023
],
[
1.33784,
0.74168,
-2.38685
],
[
0.61723,
0.13587,
0.94816
],
[
-0.46381,
-0.11642,
-0.41953
],
[
1.02721,
0.16222,
0.11338
],
[
-0.83233,
-0.13391,
-0.60876
],
[
-0.48017,
0.57737,
-0.34329
],
[
0.70876,
-0.79587,
0.33066
],
[
0.65329,
0.05321,
-0.36681
],
[
-0.47442,
0.00326,
-0.26228
],
[
0.61739,
-0.07992,
0.07513
],
[
-0.24333,
0.68238,
0.08897
],
[
-0.3845,
-0.41993,
-0.59357
],
[
-2.89274,
-1.12864,
-0.86388
],
[
-0.2499,
-0.22174,
-0.51365
],
[
-0.78878,
5.21754,
2.73482
],
[
0.292,
0.35391,
-0.11362
],
[
-0.07827,
0.19389,
-0.17918
],
[
0.17527,
-0.14219,
1.09531
],
[
-0.3337,
-0.28338,
0.55636
],
[
-0.19008,
-0.28398,
-0.28537
],
[
0.76175,
-0.07457,
-0.34476
],
[
-0.4516,
0.56034,
0.49495
],
[
-0.0221,
0.00075,
0.41456
],
[
0.30696,
-0.44352,
-0.35843
],
[
-0.23512,
0.53235,
-0.03984
],
[
0.0301,
-0.17914,
-0.48723
],
[
-0.11423,
-0.41154,
0.13736
],
[
0.60858,
0.93201,
-1.16326
],
[
0.32946,
-0.27166,
0.86938
],
[
0.10295,
-0.43811,
0.99483
],
[
-0.54884,
-1.35885,
0.84314
],
[
0.2134,
0.08566,
0.35031
],
[
-0.77558,
0.32461,
-0.04728
],
[
0.4969,
-0.165,
0.29305
],
[
-0.06001,
0.04059,
0.38581
],
[
-0.81029,
-0.22715,
-0.02285
],
[
-0.35596,
1.43317,
-1.46548
],
[
-0.36389,
0.2293,
-0.17744
],
[
0.37816,
0.83248,
1.4715
],
[
0.354,
0.02519,
1.05831
],
[
0.32248,
-0.21498,
-0.34295
],
[
-0.39156,
-0.5413,
0.49291
],
[
-0.61801,
0.12315,
0.28612
],
[
0.08049,
-0.48908,
0.06266
],
[
0.84836,
0.05443,
-0.45076
],
[
0.19866,
0.03576,
-0.28515
],
[
2.28998,
1.72189,
0.91488
],
[
-0.10237,
-0.24533,
-0.15524
],
[
-0.44209,
-0.0339,
-0.62466
],
[
-0.0597,
0.16186,
0.02723
],
[
0.4739,
0.11221,
0.35572
],
[
-0.67669,
0.12138,
0.0195
],
[
-1.08959,
-2.01479,
0.06326
],
[
-0.70811,
0.04139,
-1.09376
],
[
0.32157,
-0.24679,
1.15471
],
[
-0.32571,
-0.32145,
-0.63072
],
[
-0.40716,
-0.29285,
-1.08409
],
[
-0.39766,
0.4505,
0.32425
],
[
0.31748,
-0.24852,
-1.481
],
[
0.33702,
-0.18589,
-0.28177
],
[
-0.53804,
0.57751,
-0.20925
],
[
0.50874,
0.51798,
-0.23966
],
[
-0.05772,
0.68519,
-0.41514
],
[
0.59891,
0.01944,
0.19412
],
[
-0.08781,
-0.50404,
-0.026
],
[
-0.496,
-0.09862,
-0.11447
],
[
0.52969,
0.09307,
-0.22474
]
]
| null | [
[
-0.4024169755357764,
0.017394382390846543,
-0.07083127065447246
],
[
0.017394382390846543,
-0.5083166004741108,
0.02954025770695639
],
[
-0.07083127065447246,
0.02954025770695639,
-0.5022100238424221
]
]
| true | null | null | -284,144.345465 | null | 0.920656 | 5.943411 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:49:17 | 5123477859584986569849220737201931643638509222041464948882492416584140680743521294792878943294395533139974902524945371631684175562617826727843432896716566 | PO_5123477859584986569849220 | {"config-type": "aimd", "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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "11598964150824304561406563066599627773802852226592167872332117863146893682976906357645543298602203713007596255418592805153267519841194089810872727949878097", "id": "MD_1159896415082430456140656"} | MD_1159896415082430456140656 | null | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 1630227547237719354106361939870263651809751081040559367433843290853912389631156271372183485926849396344933938614101695340778432589436827667481938448669790 | CO_1630227547237719354106361 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Ge95Te95 | GeTe | AB | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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
]
| [
"Ge",
"Te"
]
| [
0.5,
0.5
]
| 2 | 190 | [
[
17.604308,
0,
0
],
[
0,
17.604308,
0
],
[
0,
0,
17.604308
]
]
| [
[
11.67709594,
11.18590053,
10.93989793
],
[
3.64446145,
16.23360137,
15.89359177
],
[
10.67120338,
6.47815649,
10.72269598
],
[
4.55208675,
8.30576533,
4.69057985
],
[
6.73505615,
17.05190242,
8.65514042
],
[
14.16859844,
2.19349678,
11.67160339
],
[
10.69709932,
15.23790171,
3.923789
],
[
5.56493301,
3.98353802,
5.14471818
],
[
2.16943169,
12.25499255,
13.27130686
],
[
13.4390055,
6.11957434,
13.45580001
],
[
5.7050457,
13.2731025,
15.0270021
],
[
15.17889207,
15.96149158,
12.50409351
],
[
6.4455181,
0.6166437,
13.40499397
],
[
11.41109484,
17.52019462,
13.63180788
],
[
16.44469463,
13.04340149,
4.76898943
],
[
5.91001266,
4.17671009,
13.26169491
],
[
6.91284206,
6.68898568,
12.75800045
],
[
2.09114533,
1.02534532,
0.10229863
],
[
13.80700595,
12.37790583,
13.73840196
],
[
13.54299414,
11.50700311,
1.4490282
],
[
7.43936931,
10.19729541,
4.387997
],
[
16.18950258,
3.34738875,
3.58166688
],
[
7.1998803,
17.43579956,
5.29993536
],
[
14.82219358,
2.99660531,
15.45480439
],
[
3.51982295,
14.44530295,
7.30175643
],
[
12.27859993,
3.30124786,
5.13211349
],
[
8.69559512,
3.52531549,
15.38370059
],
[
11.41179901,
4.73571729,
2.86768896
],
[
15.35620266,
10.58369237,
12.45550562
],
[
13.31119822,
4.64766054,
8.52724513
],
[
8.88149662,
2.71796432,
9.83244613
],
[
13.82390609,
5.65966179,
5.91575166
],
[
5.36771195,
5.15929455,
9.51683609
],
[
10.43669639,
13.54880357,
15.59319185
],
[
15.31439243,
8.3734715,
15.73510018
],
[
0.12497298,
3.40882778,
13.12540235
],
[
8.99361845,
4.97346347,
6.86149029
],
[
8.11356149,
8.63843394,
8.53780771
],
[
3.01757204,
16.47669926,
3.42472447
],
[
14.2272912,
8.22385248,
9.46860029
],
[
15.92670547,
13.77679696,
15.9767017
],
[
10.13379667,
12.45819908,
3.40801799
],
[
8.37952738,
16.71210407,
12.21230211
],
[
5.63547347,
13.42710498,
8.44830741
],
[
10.20569266,
9.45127765,
6.95352562
],
[
13.92150437,
0.94992846,
2.11205925
],
[
5.52889699,
10.50350474,
0.552476
],
[
3.26123327,
7.94487701,
14.89359665
],
[
10.13860265,
6.13717865,
0.5896739
],
[
15.13539182,
10.24489746,
7.83356497
],
[
4.62551432,
6.31771082,
0.95242827
],
[
9.70203341,
1.42774459,
0.91283618
],
[
1.95031087,
11.70480512,
2.9005562
],
[
1.58162384,
3.66620277,
15.25700238
],
[
9.53391227,
1.06951452,
5.17295549
],
[
5.9277578,
10.68789226,
12.06479561
],
[
11.26909849,
1.12297881,
15.7687068
],
[
5.99509428,
14.6763947,
1.57129011
],
[
7.95156665,
9.33531807,
13.24590384
],
[
7.30932629,
2.92895195,
1.4956444
],
[
14.39060637,
4.97365712,
17.35149253
],
[
10.59180795,
8.26578594,
13.83020843
],
[
9.97727677,
14.23449136,
8.01363944
],
[
16.35459578,
13.18789765,
10.07749809
],
[
12.91920309,
15.55150485,
17.50269593
],
[
11.41929845,
10.58730125,
16.64640479
],
[
3.70223879,
16.29329758,
10.21130844
],
[
1.79660765,
10.64080074,
11.37970636
],
[
3.83411266,
12.67999576,
10.93519758
],
[
9.1057931,
6.53943708,
2.93970818
],
[
3.20412489,
2.62258418,
11.41810136
],
[
2.1723364,
7.54017158,
9.02944322
],
[
5.47685866,
8.94520661,
8.63586371
],
[
16.65240786,
7.3878415,
12.03189316
],
[
4.5138502,
12.04289585,
3.42174935
],
[
1.19225176,
5.89448566,
11.01899409
],
[
14.16430299,
15.89420792,
5.67497754
],
[
6.86501116,
9.49454904,
15.96119231
],
[
1.19174123,
15.99509821,
13.40319833
],
[
0.04709152,
17.25030297,
8.74851367
],
[
16.00150617,
15.27930704,
3.25070589
],
[
2.1359659,
8.2774576,
12.33169452
],
[
17.33989129,
11.18649908,
1.28520251
],
[
16.78040878,
5.30157256,
-0.0894827
],
[
15.94649271,
15.90820334,
10.03639203
],
[
2.10850318,
10.26079415,
6.30378582
],
[
5.56329581,
2.42455332,
15.32150457
],
[
15.00119418,
7.773992,
2.61811269
],
[
1.61665642,
15.09849319,
17.21030598
],
[
11.96320115,
9.29259242,
4.64040757
],
[
12.47659558,
13.10890712,
6.78352081
],
[
13.6183934,
1.14716713,
8.16567024
],
[
2.11475271,
7.30649199,
0.98379915
],
[
4.5747435,
2.77396362,
2.15202103
],
[
16.83660173,
7.55337481,
4.79673382
],
[
11.26559524,
13.12749727,
0.63525145
],
[
9.22992108,
1.68640468,
13.30679714
],
[
8.03865516,
12.0675947,
15.98789804
],
[
16.49639848,
5.13035306,
5.78248705
],
[
4.36873789,
17.31489318,
0.70031698
],
[
15.15459812,
5.7071054,
10.34480191
],
[
12.71020475,
12.14040611,
4.38586688
],
[
7.48977044,
14.82039794,
7.079326
],
[
6.2804249,
8.33657287,
2.40448441
],
[
11.13940756,
16.30829645,
6.20585305
],
[
15.99259839,
1.18360804,
13.32519365
],
[
7.04552573,
12.15230663,
2.47206735
],
[
2.86876282,
9.65453699,
17.42560667
],
[
7.78960702,
12.37730729,
12.99409182
],
[
17.58219699,
8.59889466,
7.20181678
],
[
10.71100672,
2.8453667,
7.15956644
],
[
15.32020185,
13.67990285,
1.0477732
],
[
4.34595791,
10.77749819,
14.18229459
],
[
11.41880553,
1.49406002,
3.07246227
],
[
9.34697212,
5.77239978,
13.63860314
],
[
14.39930289,
1.32446011,
5.58561807
],
[
3.80564649,
3.59177175,
17.07570344
],
[
14.23690315,
11.04099947,
16.26810581
],
[
3.1878057,
4.88179784,
12.87399523
],
[
12.84109278,
17.41490325,
11.34340628
],
[
8.15019606,
6.07367991,
9.8111097
],
[
1.4633581,
0.04962654,
10.92160706
],
[
10.85330234,
3.73649677,
17.46099133
],
[
13.59670489,
14.87430233,
14.92989674
],
[
16.77530353,
10.43639712,
10.17430418
],
[
15.14669379,
13.00379179,
7.26133694
],
[
6.45023606,
3.29026277,
7.69709638
],
[
10.7047924,
6.48241673,
5.00358444
],
[
8.63452578,
16.81019527,
2.92284326
],
[
4.37930047,
13.0463062,
17.43620446
],
[
4.24161718,
6.99713149,
7.2513729
],
[
3.99464634,
17.06339803,
7.47035289
],
[
3.54131781,
14.52160002,
12.99629236
],
[
9.3178546,
0.17479317,
9.6443793
],
[
2.70817633,
4.16371812,
9.30401761
],
[
6.35906334,
15.76189394,
15.20860814
],
[
9.51326242,
8.3154477,
16.62779704
],
[
1.76474386,
8.52893514,
3.6716425
],
[
8.14396413,
3.92317285,
4.14759257
],
[
3.25273038,
0.7461938,
14.34360286
],
[
3.97186637,
5.33127103,
3.40495484
],
[
5.67943143,
6.80249826,
15.28539813
],
[
12.20200359,
10.84559166,
8.24869216
],
[
17.26780165,
2.50398396,
16.89230176
],
[
3.17747197,
10.63199859,
8.98682319
],
[
6.2415898,
15.13389546,
10.60979955
],
[
13.03699352,
16.03300028,
2.70044803
],
[
4.94154686,
1.23434366,
4.55030872
],
[
12.6429915,
3.34071672,
13.81330829
],
[
12.22450189,
8.75743906,
1.91029627
],
[
0.711038,
4.53083835,
2.03097381
],
[
1.51853,
12.61609212,
5.37711265
],
[
17.00639528,
16.04509444,
5.65057797
],
[
11.59340505,
3.52047431,
10.5490999
],
[
4.56796584,
7.73098467,
10.94239775
],
[
12.00080395,
7.15282399,
8.3804428
],
[
12.97710366,
6.74767844,
16.01569525
],
[
6.13527738,
2.17082243,
11.18120018
],
[
16.7894926,
8.09025339,
0.36006091
],
[
1.15084643,
14.4892081,
2.19356719
],
[
9.48071205,
9.51771631,
2.65603237
],
[
16.53380763,
0.11912835,
2.24616887
],
[
9.61385343,
9.15013836,
11.13750629
],
[
13.28370029,
9.04421324,
11.67049432
],
[
16.19550565,
5.54915955,
14.17799914
],
[
9.18282956,
11.90450839,
6.22412632
],
[
13.9155013,
0.51460913,
17.0453008
],
[
17.32140677,
13.68840573,
12.82949154
],
[
7.17650178,
7.66864782,
6.21840492
],
[
1.82060232,
1.68635187,
2.83703986
],
[
1.08752373,
12.60750122,
16.00900561
],
[
5.08819075,
10.79980285,
5.82179747
],
[
16.97180282,
16.43990626,
16.10519555
],
[
2.03641354,
14.07589415,
9.50025283
],
[
17.40479838,
9.56105811,
13.90229807
],
[
9.32489632,
13.03900041,
10.50119858
],
[
7.41912435,
1.14702629,
16.83499974
],
[
10.39080196,
16.78600695,
17.29670793
],
[
13.6229001,
13.6462082,
11.35259573
],
[
15.73390309,
10.5924065,
3.36055677
],
[
10.27790554,
15.14570795,
13.19090798
],
[
16.00889998,
1.75361793,
9.33301191
],
[
14.15569448,
4.87711509,
2.43684113
],
[
7.29348241,
5.30231194,
0.04953852
],
[
14.2219923,
8.42103834,
5.59075853
],
[
5.10590068,
14.77520768,
4.18230826
],
[
11.20589903,
11.45739417,
13.89590771
],
[
13.76160444,
16.06120238,
8.44364227
],
[
1.29886345,
6.19557214,
16.04810478
],
[
7.22736063,
11.28339319,
9.39945057
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11563785378047090797333263960886709141392612807668492240710205995280174284493121284671939567055682307553874669355644124926822831956640683202129773938469634 | 1 | CASTEP | PBEsol | null | [
[
-0.50155,
0.56351,
0.13722
],
[
0.74762,
-0.52767,
-0.04286
],
[
0.11795,
-0.47539,
0.63416
],
[
-0.17593,
-0.21761,
-0.51006
],
[
0.21194,
-0.09722,
-0.21741
],
[
-0.1696,
0.37807,
-0.45079
],
[
-0.54129,
-0.55411,
-0.87604
],
[
0.53241,
-0.60433,
0.36104
],
[
-0.66376,
0.23706,
0.94956
],
[
0.1576,
-0.78062,
-0.53481
],
[
-0.19883,
-0.53946,
-0.13448
],
[
-0.30246,
-0.12351,
-0.10221
],
[
0.28173,
-0.32597,
0.26114
],
[
0.24196,
-0.28596,
-0.55231
],
[
-0.1233,
0.20492,
0.11162
],
[
0.04084,
0.31252,
-0.23299
],
[
0.0578,
0.00194,
-0.26564
],
[
-0.19063,
0.58505,
0.26536
],
[
-0.03578,
0.00729,
0.09417
],
[
0.22936,
-0.04482,
0.05908
],
[
0.14283,
-0.27974,
0.62828
],
[
0.37351,
-0.03967,
0.06804
],
[
0.21108,
-0.14425,
-0.24477
],
[
-0.10896,
-0.49376,
0.09916
],
[
0.11622,
-0.05527,
-0.78337
],
[
0.98388,
0.15471,
-0.48616
],
[
-0.09473,
0.21206,
0.78975
],
[
-0.25003,
-0.48705,
0.19609
],
[
0.16511,
0.52949,
0.2748
],
[
-0.26825,
0.08315,
0.20142
],
[
-0.19678,
0.86529,
0.09976
],
[
-0.27312,
-0.20787,
-0.01471
],
[
-0.31907,
-0.22879,
-0.34915
],
[
0.01451,
0.15903,
-0.05504
],
[
-0.0791,
0.46518,
-0.4631
],
[
-0.15963,
0.01449,
-0.54911
],
[
-0.88031,
0.07929,
-0.21162
],
[
0.54613,
-0.19099,
0.24025
],
[
-0.09981,
0.10198,
-0.68983
],
[
0.76086,
-0.80539,
-0.85122
],
[
0.78127,
0.33515,
-0.00053
],
[
-0.03019,
0.11087,
0.28831
],
[
-0.54048,
0.3303,
-0.68183
],
[
0.27352,
-0.17179,
0.71651
],
[
0.11966,
-0.01904,
-0.30385
],
[
0.60022,
0.08792,
0.02194
],
[
0.05275,
-0.42892,
-0.1252
],
[
-0.15243,
0.62309,
-0.11507
],
[
-0.4318,
0.49448,
0.2258
],
[
-0.01266,
-0.58231,
-0.16108
],
[
0.22841,
0.20989,
0.05356
],
[
-0.51295,
0.77432,
0.89543
],
[
-0.4276,
-0.29381,
-0.62945
],
[
0.30679,
-0.46599,
0.04035
],
[
0.13266,
0.01689,
0.06548
],
[
0.02949,
-0.53301,
-0.56824
],
[
0.92716,
0.80219,
0.4916
],
[
0.116,
0.2066,
-0.2606
],
[
-0.39383,
-0.18329,
0.2575
],
[
-0.23123,
0.0077,
-0.19004
],
[
-0.6454,
-1.10223,
-0.57634
],
[
-0.49091,
-0.06613,
0.44652
],
[
0.127,
-0.22905,
-0.30558
],
[
-0.38339,
0.92489,
0.61643
],
[
-0.25303,
-0.42772,
0.47995
],
[
0.144,
0.0184,
0.08658
],
[
-0.38236,
-0.22587,
-0.50007
],
[
-0.10487,
-0.25143,
-0.3269
],
[
0.48507,
-0.34923,
-0.15955
],
[
-1.15454,
0.30847,
-0.08
],
[
0.17845,
-0.67282,
0.01089
],
[
0.02866,
0.33808,
0.29121
],
[
-0.40284,
0.34579,
0.22435
],
[
0.50136,
0.17817,
0.31127
],
[
0.05084,
0.58497,
0.27888
],
[
0.05206,
0.01883,
0.04045
],
[
0.36568,
0.32998,
0.18004
],
[
0.11505,
-0.15464,
-0.0338
],
[
-0.22085,
0.2452,
0.05457
],
[
-0.43418,
-0.14312,
-0.65325
],
[
0.26538,
0.11171,
-0.22168
],
[
0.01168,
-0.23647,
0.16117
],
[
0.03914,
0.20575,
-0.20054
],
[
1.05696,
-0.28491,
0.31124
],
[
0.15336,
-0.02229,
-0.35722
],
[
0.24876,
-1.23785,
0.17806
],
[
-0.32472,
-0.19657,
-0.29766
],
[
0.04593,
0.44014,
0.1115
],
[
-0.42363,
-0.2879,
-0.7569
],
[
-1.22202,
0.40962,
-0.29224
],
[
-0.5502,
0.61314,
0.54367
],
[
-0.04607,
0.43755,
0.22032
],
[
0.11415,
0.02342,
0.28908
],
[
-0.09145,
-0.19362,
0.27987
],
[
0.21571,
0.52786,
-0.71106
],
[
0.05627,
-0.2781,
0.21182
],
[
0.14091,
-0.07387,
-0.45316
],
[
0.07695,
0.07744,
0.46011
],
[
0.01694,
-0.76429,
0.09444
],
[
0.4014,
-0.47743,
0.92935
],
[
-0.22766,
-0.01547,
-0.32469
],
[
0.02206,
-0.44706,
-0.86538
],
[
0.01653,
0.48992,
-0.26819
],
[
-0.44374,
0.02598,
-0.22492
],
[
-0.56681,
0.93736,
0.53954
],
[
0.66295,
0.08195,
0.68384
],
[
0.3726,
0.10583,
-0.44952
],
[
0.09135,
-0.36742,
-0.31182
],
[
0.32437,
0.33682,
0.22878
],
[
-0.06481,
0.1563,
0.35549
],
[
-0.24716,
-0.50645,
0.39306
],
[
0.18988,
-0.31259,
-0.47429
],
[
-0.09372,
-0.65687,
0.78456
],
[
-0.70494,
0.52014,
0.65144
],
[
0.2833,
-0.09568,
-0.20129
],
[
-0.12623,
-0.0777,
-0.31481
],
[
-0.42825,
-0.2058,
0.01852
],
[
0.23195,
-0.56885,
0.63603
],
[
0.20917,
0.44908,
0.77377
],
[
0.00795,
0.12586,
0.4334
],
[
0.27676,
0.00586,
-0.19952
],
[
-0.29859,
0.48854,
0.99819
],
[
0.2678,
-0.73956,
-0.87556
],
[
-0.46429,
0.0243,
-0.34881
],
[
0.33567,
-0.18343,
-0.13774
],
[
0.62135,
0.08575,
-0.07828
],
[
0.45275,
0.05767,
0.11609
],
[
0.77742,
0.3022,
0.5748
],
[
-0.54147,
-0.20094,
0.18818
],
[
-0.31086,
0.23754,
0.51675
],
[
-0.33422,
-0.77146,
0.42717
],
[
-0.16784,
-0.17835,
0.46718
],
[
0.22322,
0.3056,
0.49968
],
[
0.18703,
-1.19707,
0.28802
],
[
-0.12729,
0.11497,
-0.53181
],
[
0.23951,
0.86579,
0.31254
],
[
-0.22299,
0.56257,
-0.46478
],
[
0.47151,
0.43184,
0.0697
],
[
0.13182,
0.0234,
0.16699
],
[
0.08629,
0.60789,
-0.11242
],
[
-0.20718,
-0.10823,
-0.41373
],
[
-0.13459,
0.27972,
-0.00721
],
[
0.01677,
-0.43366,
-0.02821
],
[
-0.15766,
0.2056,
-0.0545
],
[
-0.35151,
-0.57421,
-0.75659
],
[
0.49629,
-0.07832,
0.01659
],
[
0.18581,
-0.35495,
0.29516
],
[
0.24022,
0.25827,
-0.21479
],
[
-0.05285,
0.40175,
-0.00029
],
[
0.90127,
-0.257,
-0.06245
],
[
-0.31723,
0.17004,
0.22588
],
[
-0.39257,
0.78832,
0.10305
],
[
0.07399,
0.01525,
0.73705
],
[
-0.09869,
0.38007,
-0.1901
],
[
0.06183,
0.11472,
0.27181
],
[
-0.21218,
-0.41835,
-0.23226
],
[
-0.52556,
0.60313,
0.60704
],
[
-0.38254,
0.52656,
-0.1468
],
[
-0.20544,
0.54756,
0.76347
],
[
0.2126,
0.13754,
0.6731
],
[
0.12827,
0.26342,
-0.07653
],
[
0.30066,
0.4096,
-0.30654
],
[
0.37482,
0.23489,
-0.33232
],
[
-0.0558,
-0.39519,
1.3646
],
[
-0.43845,
0.06345,
-0.28788
],
[
-0.0355,
0.05654,
-0.27527
],
[
-0.08148,
0.88093,
-0.91679
],
[
-0.5982,
0.05045,
-0.47459
],
[
0.44018,
-0.18867,
-1.01137
],
[
0.32598,
0.07178,
-0.48325
],
[
-0.1424,
0.23664,
0.36704
],
[
-0.24476,
0.2498,
-0.11525
],
[
0.4407,
-0.5706,
-0.00942
],
[
-0.27152,
0.43765,
0.2455
],
[
-0.16067,
-0.25603,
0.21645
],
[
-0.01086,
0.15389,
-0.25936
],
[
-0.45047,
0.20949,
-0.18614
],
[
-0.28061,
-1.46057,
-0.11571
],
[
0.46378,
-0.15425,
-0.78294
],
[
0.23871,
-0.19061,
-0.09654
],
[
-0.08827,
-0.06196,
-0.29091
],
[
-0.13964,
-0.06538,
-0.02194
],
[
0.03018,
0.44862,
0.13727
],
[
0.59176,
-0.54452,
0.43057
],
[
0.54911,
-0.39111,
0.55082
],
[
-0.42838,
-0.35319,
-0.19005
],
[
-0.04833,
0.07816,
0.21947
],
[
0.18297,
-0.24193,
0.17289
],
[
0.18981,
0.50975,
-0.2915
],
[
0.05881,
0.26604,
-0.46606
]
]
| null | [
[
-0.06594090202027655,
-0.04514280720118845,
0.012528675741861573
],
[
-0.04514280720118845,
-0.18172318345157626,
0.015934805847023302
],
[
0.012528675741861573,
0.015934805847023302,
0.06431116249410782
]
]
| true | null | null | -295,068.379298 | null | 0.638843 | 1.491776 | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} | MD_2127439833971556448789806 | 2024-08-16T14:13:43 | 10317783607508700460736458745211292862472149676159338679124898773892314658446373927061992061476147827803730930448009463090893075975475288976842658637637301 | PO_1031778360750870046073645 | {"config-type": "iter_1", "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": "standard_iter", "hash": "8048381395044837430708127549566101411051645986781031232652445437138331946502300452758109582764716756131978722592205127851543767578689264522054908173202876", "id": "MD_8048381395044837430708127"} | MD_8048381395044837430708127 | null | [
"main_gst_gap_22_pbesol_iter_1_standard_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_1_standard_iter",
"refitted_gst_gap_22_pbe_iter_1_standard_iter"
]
| [
"DS_efcq7a0h6z5w_0",
"DS_jy3ylaf48xg3_0",
"DS_r3hav37ufnmb_0"
]
| 2023-12-05T20:21:04 | 165428068582409256977919945293089252952623851477409189857905491418750239658263526672199965517940096149515335812980334981531328481780548123808381377207851 | CO_1654280685824092569779199 | GST_GAP_22_main | [
"Yuxing Zhou",
"Wei Zhang",
"Evan Ma",
"Volker L. Deringer"
]
| The main training dataset for GST_GAP_22, calculated using the PBEsol 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. | [
"Ge",
"Sb",
"Te"
]
| 3 | 2,692 | 2,692 | 341,068 | 0 | 2,692 | 0 | 2,692 | 0 | 2,692 | -181,244.404802 | 20,950,469,103.777985 | 0 | 2023-12-05T15:20:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.23630478379677952,
0.21855465772221375,
0.5451405584810067
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41928-023-01030-x', 'source-data': 'https://doi.org/10.5281/zenodo.8208202', 'other': None} | 10.60732/f2d6e02c | 826502182058204038828462580985484461807581576654269362365982313471505999510032901974865453994191390896192775663922834854548492346881903106954850344893615 | DS_r3hav37ufnmb_0 | GST_GAP_22_main__Zhou-Zhang-Ma-Deringer__DS_r3hav37ufnmb_0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.