GST GAP 22 -- ColabFit
Collection
Datasets from GST GAP 22 in ColabFit format • 3 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4922853083334843220852390 | 4922853083334843220852390664476669783513056743807172548876498871396252091785902358090779211826571105711380396868745306445390166406398104573767480486193922 | 2025-04-16T18:43:44 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -16,080.133349 | [
[
-0.06763,
-0.58549,
-0.74627
],
[
-0.31925,
-1.68044,
-0.76149
],
[
0.15713,
-0.03064,
-2.08091
],
[
0.20517,
1.27136,
1.64754
],
[
-0.16891,
0.0322,
2.01886
],
[
0.06159,
0.74573,
1.13021
],
[
0.19194,
0.83086... | [
[
-0.019700955694701698,
0.005042716291107736,
-0.010963189782355571
],
[
0.005042716291107736,
0.07484023105481133,
0.07333868828576261
],
[
-0.010963189782355571,
0.07333868828576261,
-0.003149370562768373
]
] | true | null | null | null | null | null | 2.091133 | 1.498996 | null | CO_1185093879285845986264600 | 11850938792858459862646009819375520738194485174432629555611492037665220641303404253539210584602400889656290849721540594661518742891114860691006188624805767 | 1279464422748743327441120029431932951619090767307619976881350010240215007247923376117181531859549480161918868152515616541004174883129461085120913531896594 | [
[
4.457922,
0,
0
],
[
-2.311385,
3.615283,
0
],
[
0.709855,
-1.612655,
24.98066
]
] | [
[
0.36273052,
-0.75713231,
12.58438218
],
[
0.05766502,
2.71810225,
2.00976904
],
[
2.74728363,
-0.32254257,
23.34989753
],
[
-0.00321235,
1.66730355,
8.49619725
],
[
2.68837495,
0.27219321,
16.22239064
],
[
-0.07459003,
0.05094... | [
true,
true,
true
] | GeSb4Te7 | GeSb4Te7 | A7B4C | [
"Ge",
"Sb",
"Te"
] | [
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
] | [
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_conv_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_hex",
"refitted_gst_gap_22_pbe_cryst_conv_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/0859/MD_1160691421349734141100859.json | null | {"config-type": "cryst", "masses": [72.63, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_hex", "hash": "11606914213497341411008595714685281519729200534343730250725059374261891914615845843530564979381996516452893744129228585192303421822938486955566716032194708", "id": "MD_1160691421349734141100859"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4924982618426249621495576 | 4924982618426249621495576045143141076701805984607151022494374181676855949891570638689169977151724250355304522656345298075317281740746215957388124832397229 | 2025-04-17T17:35:57 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -28,788.354696 | [
[
0,
0,
0.00008
],
[
-0.00002,
0.00001,
-0.00159
],
[
0.00002,
-0.00001,
0.00154
],
[
0,
0,
-0.10469
],
[
0,
0,
0.10427
],
[
-0.00002,
0.00001,
-0.10374
],
[
0.00001,
-0.00001,
0.10417
],
[
-0.00001,
... | [
[
-0.1485950760401759,
-0.000012311625789232338,
-6.094864252095217e-7
],
[
-0.000012311625789232338,
-0.1486094294454896,
3.6569185512571297e-7
],
[
-6.094864252095217e-7,
3.6569185512571297e-7,
-0.17834459604379282
]
] | true | null | null | null | null | null | 0.62077 | 0.229628 | null | CO_1475185648738717011949046 | 1475185648738717011949046332407475792106043459892991902461623947868967854348047645885329201188460213452165415698940704824622141691001513316258344550997196 | 10932505238662845461715549548528108686234181035294674046078192215901123027298753603798245751962267381767742871179127178216472265475521469292024422450799143 | [
[
4.523679,
0,
0
],
[
-2.26184,
3.917621,
0
],
[
0,
0,
44.140843
]
] | [
[
0,
0,
0
],
[
2.2618416,
1.30587236,
14.71359962
],
[
-0.0000026,
2.61174864,
29.42724338
],
[
0,
0,
18.84813996
],
[
0,
0,
25.29270304
],
[
2.2618416,
1.30587236,
33.56173958
],
[
2.2618416,
1.30587236,
40.... | [
true,
true,
true
] | Ge3Sb6Te12 | GeSb2Te4 | A4B2C | [
"Ge",
"Sb",
"Te"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
32,
32,
32,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_conv_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_hex",
"refitted_gst_gap_22_pbe_cryst_conv_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/9789/MD_4830816949455406572169789.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_hex", "hash": "4830816949455406572169789736567860491429948757810844329915808453857771411019311101799354838419572378219825197132248055432832841489258478104957232901479312", "id": "MD_4830816949455406572169789"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4925460334015246504336705 | 4925460334015246504336705147512990793729132029533765682844987923300170444903083755818429298764794490203196468692346301188274776261484191900042715740958551 | 2025-04-16T20:52:01 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -115,144.487396 | [
[
0.89006,
-0.19507,
0.39071
],
[
0.09091,
-0.22283,
0.98729
],
[
0.42158,
-1.22829,
0.43014
],
[
-0.498,
0.34599,
-0.0483
],
[
0.2499,
-0.14807,
-0.30403
],
[
1.40897,
1.6137,
0.83943
],
[
0.49619,
-0.10319,
... | [
[
0.4951645438092604,
-0.025930557263969794,
-0.05813549731384535
],
[
-0.025930557263969794,
0.598194693024766,
-0.000940860896960253
],
[
-0.05813549731384535,
-0.000940860896960253,
0.33749092538050873
]
] | true | null | null | null | null | null | 4.633953 | 1.511772 | null | CO_7414923376910661577542910 | 7414923376910661577542910292162399864283532795412917463527817836284440987647583946832869728075189643489865157231150090797665959562559855184895798127037468 | 8178315017446879149756985395516056827291022504625079914869870063230425361477174850740035737411132981130017348615646673214894895855623939455341987962876293 | [
[
8.477745,
0,
0
],
[
-4.076855,
7.06132,
0
],
[
0,
-0.998316,
42.382701
]
] | [
[
2.012448,
0.54954976,
32.35003755
],
[
4.34458798,
2.34513484,
3.8719988
],
[
-2.13805162,
5.3108632,
28.18487761
],
[
2.26464077,
5.67766692,
3.89903896
],
[
4.32828314,
1.73241982,
28.35093303
],
[
2.18508277,
5.35085461,
... | [
true,
true,
true
] | Ge12Sb24Te48 | GeSb2Te4 | A4B2C | [
"Ge",
"Sb",
"Te"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
... | 84 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_spc_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_hex",
"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/0512/MD_6833017999298962675160512.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "683301799929896267516051236814807644720990017798961280935293538531152424999143328536006861717775122615099718594716446691743820353277059558707142257144930", "id": "MD_6833017999298962675160512"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4938325032988703110749891 | 4938325032988703110749891991150618403111787603998350833952179722035541251714075156627305967593662619759393386408198627899332350902697464700886398258747988 | 2025-04-16T19:49:43 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -259,081.192482 | [
[
-0.11045,
-0.85644,
-0.45024
],
[
0.60253,
0.80798,
0.31094
],
[
0.61949,
-0.72263,
0.61071
],
[
0.26083,
-0.65177,
0.58914
],
[
-0.01068,
0.10959,
-0.03265
],
[
-0.20858,
0.25391,
-0.44825
],
[
0.64565,
0.9127... | [
[
0.7850690362508848,
0.010619598991711573,
0.03404367169566865
],
[
0.010619598991711573,
0.8050587742132622,
-0.013443225672550116
],
[
0.03404367169566865,
-0.013443225672550116,
0.7547512631451496
]
] | true | null | null | null | null | null | 3.313878 | 1.030806 | null | CO_1314549182101434922725386 | 13145491821014349227253865446225181772500577486825880821524247542631116567437064638597464925814471446884895832069216144206023009510143545388158613571527445 | 3944824030047423124795270272037329029172111899793548228692026507853440165556991667435306444030394263904342412472079881771327286250712351606849832385778765 | [
[
18.12,
0,
0
],
[
-0.034163,
18.119968,
0
],
[
0,
0,
18.12
]
] | [
[
3.06265763,
3.26920463,
0.093318
],
[
0.08277268,
-0.1156054,
12.05625072
],
[
3.04798076,
0.07824202,
14.97141444
],
[
-0.13108327,
9.16078538,
9.07474968
],
[
3.00941068,
9.01236472,
6.00232248
],
[
0.05012452,
15.01924284,
... | [
true,
true,
true
] | Ge27Sb54Te108 | GeSb2Te4 | A4B2C | [
"Ge",
"Sb",
"Te"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 189 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_spc_rs",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs",
"refitted_gst_gap_22_pbe_cryst_spc_rs"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/3339/MD_9938531946644907471583339.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_rs", "hash": "9938531946644907471583339802271898152272189570484186934442380030553054006747611641171002821790946938814451325060290185719540652456152525803726231890577366", "id": "MD_9938531946644907471583339"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4938042320015915026818768 | 4938042320015915026818768825715238921846859007822520411033620205218039934212439831133885592728659412290552952753800812236603115733811630486673608743130739 | 2025-04-17T17:56:16 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -295,419.893161 | [
[
-0.42236,
-0.46571,
-1.08195
],
[
-1.16663,
-0.03617,
1.2578
],
[
-0.43129,
-0.46491,
-0.76453
],
[
-0.24526,
0.01165,
0.25595
],
[
0.8336,
-0.04439,
-0.20493
],
[
-0.65921,
-0.03229,
0.06632
],
[
-0.33914,
0.1... | [
[
0.18688371453980554,
0.0535134940674607,
0.08751408010741828
],
[
0.0535134940674607,
0.15932291115214514,
0.02282126999198687
],
[
0.08751408010741828,
0.02282126999198687,
0.29599074025171745
]
] | true | null | null | null | null | null | 5.152197 | 1.038432 | null | CO_9962892237570009850860717 | 9962892237570009850860717908633544668970592494339462137014650368008358646357530257147845574127010234765432459393318007833311277773745093858013851948719946 | 10447572029907107799287807427434688247697790310726156204144954548594794389000609590021631975541104743476400976340139333815365802954797834048425209510370102 | [
[
18.443236,
0,
0
],
[
0,
18.443236,
0
],
[
0,
0,
18.443236
]
] | [
[
7.92365682,
14.81679784,
15.43949681
],
[
3.89290604,
1.05493466,
1.17348778
],
[
17.81740167,
3.10222607,
3.22385921
],
[
17.63990397,
0.99788973,
5.13496577
],
[
14.08570796,
9.38574436,
6.27593812
],
[
13.07380137,
16.60490... | [
true,
true,
true
] | Ge95Te95 | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 190 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_iter_6_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_6_domain_iter",
"refitted_gst_gap_22_pbe_iter_6_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/0149/MD_4842824612767783302890149.json | null | {"config-type": "iter_6", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "4842824612767783302890149219802177132191332566011090008938574153715073093119948219311693548651234740423213802738308800320183599347586825441328373821537820", "id": "MD_4842824612767783302890149"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4915443631065331859116974 | 4915443631065331859116974754650148859348702283375654955010348138913506004514837969857038826485997229695974999755963194777962554898915905242816591935976264 | 2025-04-16T16:29:25 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -257,280.501285 | [
[
0.62505,
0.16774,
-1.4025
],
[
0.02924,
-0.32644,
-0.29889
],
[
0.34769,
-0.53864,
-0.0425
],
[
0.20238,
0.27585,
-0.05079
],
[
0.01898,
-0.06109,
-0.22074
],
[
-0.3266,
0.1449,
0.46115
],
[
-0.04512,
0.66414,
... | [
[
0.5442227752142975,
-0.006727707007273601,
0.006090927169955715
],
[
-0.006727707007273601,
0.4470247104181335,
-0.03141399337244201
],
[
0.006090927169955715,
-0.03141399337244201,
0.534557409701607
]
] | true | null | null | null | null | null | 2.312152 | 0.637094 | null | CO_5946304951228924921294694 | 594630495122892492129469448512705948800236968980843448409801661244870803419550513709030706038512747979846075331506012435325724507532757607632722496768499 | 5405605655196885766491607249731253480671766705382472545037926783089191515432231743471289247500080617291735192565216942338815093616929355441998746990309663 | [
[
18.314219,
0,
0
],
[
0,
18.314219,
0
],
[
0,
0,
18.314219
]
] | [
[
8.3809529,
13.23949543,
5.04908366
],
[
4.2551989,
4.34977353,
17.36550583
],
[
0.43723366,
14.60370329,
18.00919568
],
[
1.53506121,
9.4892928,
14.01349095
],
[
5.87763725,
15.63600256,
16.6513978
],
[
4.08844794,
0.30207473,... | [
true,
true,
true
] | Ge16Sb64Te112 | GeSb4Te7 | A7B4C | [
"Ge",
"Sb",
"Te"
] | [
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 192 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_iter_3_standard_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_3_standard_iter",
"refitted_gst_gap_22_pbe_iter_3_standard_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5806/MD_6235621281652257067515806.json | null | {"config-type": "iter_3", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "standard_iter", "hash": "6235621281652257067515806524771189880660568947188803210709075068658484426765697155898000998256756502828643678114159040875952751474135307581017965249216066", "id": "MD_6235621281652257067515806"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4917787987314636458653207 | 4917787987314636458653207335480644407783539620004485789561366636169757597435198071967771484774519127280074787589240045756946019809327098015643298300996793 | 2025-04-16T20:15:15 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -379,569.89859 | [
[
-0.21405,
-0.10251,
0.20562
],
[
-0.28422,
-0.01498,
0.14786
],
[
-0.69265,
0.25599,
0.37766
],
[
-0.36606,
-1.11236,
0.31218
],
[
-0.23849,
0.39514,
0.06059
],
[
-0.01289,
0.41616,
-0.77921
],
[
0.6549,
0.326,... | [
[
0.7047647200398742,
0.026822146991210473,
0.0742662072895439
],
[
0.026822146991210473,
0.7645920600145242,
-0.22296446801814282
],
[
0.0742662072895439,
-0.22296446801814282,
0.8139566187241967
]
] | true | null | null | null | null | null | 1.611112 | 0.662071 | null | CO_7673005388577496422644903 | 7673005388577496422644903849986585623377588064366353305791979720214364673254556664328311958397595955544993586265225221979037760586827804749746048169293062 | 6676472297297800675554441046736302359072513095416491542661070811230489346902152393412771949532330751736047966865113253441716112235824139511334908850062816 | [
[
16.944617,
0,
0
],
[
0,
14.67448,
0
],
[
0,
0,
31.129275
]
] | [
[
16.20349334,
6.45705002,
4.77155753
],
[
16.37710789,
3.75659351,
0.76571791
],
[
14.98649706,
14.46199353,
21.14020195
],
[
0.95806559,
3.15483711,
4.26433712
],
[
16.48389286,
5.73609281,
14.74428772
],
[
6.2017976,
9.536783... | [
true,
true,
true
] | Ge72Sb48Te144 | Ge3Sb2Te6 | A6B3C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 264 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_iter_6_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_6_domain_iter",
"refitted_gst_gap_22_pbe_iter_6_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5407/MD_1441031713618345506575407.json | null | {"config-type": "iter_6", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "1441031713618345506575407807240985132556147875945413106565969562962154663651254485978424271670592471419058268437081711320942261524436778765120232480811075", "id": "MD_1441031713618345506575407"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4917219356024469393106762 | 4917219356024469393106762072623242578960538902750429850571848458009309535501547190274010537407567778062391044201627627945737097699343408289729614009390863 | 2025-04-16T21:30:02 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -14,306.60964 | [
[
-0.56724,
3.15508,
3.44638
],
[
0.25268,
-0.07992,
-0.84821
],
[
-0.80796,
-0.11868,
-0.60002
],
[
0.60622,
-2.97504,
-3.49829
],
[
0.31807,
-0.19955,
1.87365
],
[
0.19822,
0.21809,
-0.37351
]
] | [
[
0.054004035832668884,
0.01011295823136309,
0.004217585425352172
],
[
0.01011295823136309,
0.11071575075019341,
0.030566005148370688
],
[
0.004217585425352172,
0.030566005148370688,
0.06801908642440561
]
] | true | null | null | null | null | null | 4.706785 | 2.271264 | null | CO_9081696668531443985617855 | 908169666853144398561785550531321956426454274729227518137366693968778672933389103681918287760635633935364081916202982071598261928566439380502191980228279 | 5798224841405445656403359906291028464435859353568275191163584288970957048499431938602962996544253452952060359538867455415823627309291750785025856113996998 | [
[
4.287719,
0,
0
],
[
-1.905244,
3.613982,
0
],
[
0,
-0.518715,
10.933553
]
] | [
[
0.12425653,
-0.33397968,
2.3988762
],
[
-0.17137079,
-0.33045377,
8.34947335
],
[
2.47658629,
0.94208274,
6.28702258
],
[
1.99918787,
1.18723484,
1.2142804
],
[
0.06840198,
2.0975559,
9.66207919
],
[
0.24301853,
2.11317104,
... | [
true,
true,
true
] | Sb6 | Sb | A | [
"Sb"
] | [
1
] | [
51,
51,
51,
51,
51,
51
] | 6 | 1 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_conv_ele_cryst",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_conv_ele_cryst"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/8164/MD_1137658820933284912488164.json | null | {"config-type": "cryst", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76], "sub-config": "conv_ele_cryst", "hash": "11376588209332849124881644127347225818768470654784049131706689891424440782678255600298876432210759186988575066593177855023956768212279145568357977314864761", "id": "MD_1137658820933284912488164"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1000339945805619633440538 | 10003399458056196334405381536476306534494693111594317061231412341354471324609659146697729519497877741209034641159237406426299459738422965797487567555032206 | 2025-04-16T15:44:13 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -233,440.848466 | [
[
0.02088,
0.79323,
0.3988
],
[
1.71629,
0.18767,
-0.02455
],
[
-0.70325,
0.43482,
0.84349
],
[
-0.10485,
0.06237,
0.8381
],
[
0.1398,
0.61983,
0.24624
],
[
0.08658,
-0.18838,
0.41726
],
[
-0.05239,
0.17271,
... | [
[
-0.13295106055424244,
0.03768209579869139,
0.041418613230288025
],
[
0.03768209579869139,
-0.13808361054210816,
-0.003102674466146657
],
[
0.041418613230288025,
-0.003102674466146657,
-0.13754523852954545
]
] | true | null | null | null | null | null | 1.726695 | 0.65825 | null | CO_6604061857591949549517803 | 6604061857591949549517803558650887096939870000238902066048429604456146700609666389189333073670716052371781350451428235237593473437229017855615818001139746 | 4221780891107175141114949894399771677791027054732474368471457213699218293525380742506719444704396007351805877854713392331631441861182221094477648801838386 | [
[
18.9,
0,
0
],
[
0,
18.9,
0
],
[
0,
0,
18.9
]
] | [
[
23.9334291,
-9.1528353,
30.1501872
],
[
11.7903114,
16.5988683,
15.1224381
],
[
18.9153846,
15.3702738,
5.9159646
],
[
13.8018573,
5.341707,
4.8666177
],
[
18.8459649,
2.9529549,
6.7532724
],
[
10.4897268,
20.9271573,
17.4... | [
true,
true,
true
] | Sb72Te108 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 180 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_aimd_disorder",
"extended_gst_gap_22_for_efield_pbesol_aimd_disorder",
"refitted_gst_gap_22_pbe_aimd_disorder"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5451/MD_7169893568233773972455451.json | null | {"config-type": "aimd", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "disorder", "hash": "7169893568233773972455451967010710114088178917986387665564307658148148849794375672616498505388836823784450219933326159409521562844137191489860358704781429", "id": "MD_7169893568233773972455451"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4934923865488360066039756 | 4934923865488360066039756760919743987971267023700501259589300453924438878091133154682877555122957558928657323783356488651068026522828597101124138726241240 | 2025-04-17T18:48:22 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -246,397.446261 | [
[
-0.09207,
0.16898,
0.24282
],
[
-0.49632,
-0.54261,
-0.04644
],
[
-0.51096,
-0.09068,
0.48394
],
[
0.80574,
-0.06282,
0.84469
],
[
-0.23211,
-0.08257,
-0.40982
],
[
-1.28541,
-0.91585,
-1.0195
],
[
0.36837,
0.3... | [
[
0.3669785039183067,
0.018182979483565523,
0.010047592122025975
],
[
0.018182979483565523,
0.3985821499788206,
-0.009547046974580236
],
[
0.010047592122025975,
-0.009547046974580236,
0.44227138437251373
]
] | true | null | null | null | null | null | 3.288921 | 0.907535 | null | CO_1058733792194268388047538 | 10587337921942683880475382385960073343811446837845652602325070884593285257239062939173426144867370737280896570626110917524042160735803220209333473316771286 | 3367433923080982850811866136784359886122270296771798429587919436187127401651736512795774209752224760127988809090302594473079642406369306766517503225463154 | [
[
19.552219,
0,
0
],
[
0,
19.552219,
0
],
[
0,
0,
19.552219
]
] | [
[
9.78058696,
2.3019023,
7.16635752
],
[
18.52780004,
9.61101056,
12.72759517
],
[
11.74290631,
8.46683426,
14.78820353
],
[
2.27669948,
0.24010125,
14.38120454
],
[
0.20625636,
17.10330357,
1.55090156
],
[
2.68811728,
12.114691... | [
true,
true,
true
] | Sb76Te114 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 190 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_iter_5_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_5_domain_iter",
"refitted_gst_gap_22_pbe_iter_5_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/3307/MD_9107898758468289292673307.json | null | {"config-type": "iter_5", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "9107898758468289292673307066590527911345248873830435676297291311965076222068569467570910834267035998814329548911501459981094742968920401620029197960620960", "id": "MD_9107898758468289292673307"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4930315830087151185524567 | 4930315830087151185524567875199692006315428770721775143441681141883000906150455088972622078988278648223030301484378840631767256449034925402421310885910845 | 2025-04-16T19:56:50 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -268,663.693964 | [
[
0.31673,
0.10642,
0.41861
],
[
0.28176,
-0.39638,
-0.20972
],
[
-0.11615,
-0.13262,
0.61004
],
[
-0.04859,
-0.25237,
0.21544
],
[
0.14209,
0.26265,
-0.07526
],
[
0.24065,
-0.0072,
0.20578
],
[
-0.08784,
0.48036... | [
[
0.5721390601919228,
-0.03581283068911165,
-0.06295596199151664
],
[
-0.03581283068911165,
0.5632466438900249,
-0.01880578271060222
],
[
-0.06295596199151664,
-0.01880578271060222,
0.6319816663678722
]
] | true | null | null | null | null | null | 1.581443 | 0.626992 | null | CO_7472829294748917848353007 | 747282929474891784835300766986282093120703679577535195864739283359251977925868574821402985530165149571656231181112139217793451415741145130047511480531378 | 501660885364891420597940912000485933378331435862913763026270693903298958244869369560598143494754396469243795642844180496962857300404029901816257855413546 | [
[
18.492765,
0,
0
],
[
0,
18.492765,
0
],
[
0,
0,
18.492765
]
] | [
[
13.22689469,
6.09569616,
15.3854072
],
[
14.52369983,
5.86416674,
9.72456842
],
[
8.36577552,
4.9821913,
7.02884108
],
[
11.75139395,
0.38524128,
0.66076499
],
[
4.42391321,
17.9421984,
9.19848624
],
[
3.65322723,
2.95155625,
... | [
true,
true,
true
] | Ge28Sb56Te112 | GeSb2Te4 | A4B2C | [
"Ge",
"Sb",
"Te"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 196 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_iter_2_standard_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_2_standard_iter",
"refitted_gst_gap_22_pbe_iter_2_standard_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5489/MD_6679672251013649887665489.json | null | {"config-type": "iter_2", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "standard_iter", "hash": "6679672251013649887665489667459377954998629168511967167813625165315706455779316658389822703028940588146827511325193916810202420825768562445387728573125585", "id": "MD_6679672251013649887665489"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1005174004914682232623883 | 10051740049146822326238830744252992675533381574376217853547651740206885546633093444451870069346489929303112840357539060019751109842979723590136612740603625 | 2025-04-16T17:23:23 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -6,217.516183 | [
[
-0.06963,
0.01425,
0.32169
],
[
3.19775,
0.44041,
-3.9806
],
[
0.06885,
-0.01325,
-0.32138
],
[
-3.19696,
-0.44141,
3.98028
]
] | [
[
0.025684877490517836,
0.0035722630607582565,
-0.03170449638606916
],
[
0.0035722630607582565,
0.0005019931333194034,
-0.0041721313221170205
],
[
-0.03170449638606916,
-0.0041721313221170205,
0.041388919892883624
]
] | true | null | null | null | null | null | 5.124914 | 2.72689 | null | CO_5084397579405889333753278 | 508439757940588933375327813793558939842654691304555831892646652862122911366273634813465693325416267262471200968405225099696621006612406978588027884015910 | 10883041652083228389809936495369803385888503241586517923139502100541713322042679040011278127207190563931363670409088122134837517761504806582311377294882869 | [
[
14.075827,
0,
0
],
[
0.689658,
12.767827,
0
],
[
-1.751909,
0.09463,
5.685173
]
] | [
[
7.2337419,
6.62407037,
-0.02950605
],
[
0.08212155,
-0.04959526,
0.29041569
],
[
5.99711018,
6.50261682,
2.02816841
],
[
12.8227062,
-0.22970492,
1.9913626
]
] | [
true,
true,
true
] | Ge2Te2 | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
32,
52,
52
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_MP",
"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/3406/MD_1257717826950333038483406.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 127.6, 127.6], "sub-config": "MP", "hash": "12577178269503330384834064891329118702088415508764640690502115870652210234452744412793691596841873866160539642223316801161692052361723241522164901309411928", "id": "MD_1257717826950333038483406"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1005726011361851486960454 | 10057260113618514869604542867235381115819491940954303632664328834861167193955207269053606754613060962884437139157170188905115977723608650455902960220888432 | 2025-04-16T21:56:50 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -30,884.038699 | [
[
-0.87479,
0.16465,
0.5114
],
[
0.271,
0.38753,
-0.62108
],
[
-0.33287,
0.12777,
0.40112
],
[
-0.07625,
-0.30493,
-0.68283
],
[
0.02615,
0.47111,
-0.28716
],
[
0.1656,
0.27958,
-0.03319
],
[
-0.36017,
-0.08951,
... | [
[
-0.18323789857752906,
-0.03098852756735087,
-0.02836680404675298
],
[
-0.03098852756735087,
0.029772447063883822,
-0.15091449280820976
],
[
-0.02836680404675298,
-0.15091449280820976,
-0.12792059882533136
]
] | true | null | null | null | null | null | 4.255133 | 0.802156 | null | CO_1702462939628953126657170 | 1702462939628953126657170877391880033749410178573988774024056140395439493003950121952977667458824933375625848761507753939693722292271434408793309708196843 | 2067644023210612903740636179113682418527646986237302197893928672379801014977332033721641945312947314391605217598379208459047933893823976640323568146705415 | [
[
13.998905,
0,
0
],
[
-6.681069,
11.571951,
0
],
[
0,
0.24475,
12.335979
]
] | [
[
1.58786923,
-0.08758586,
1.71196249
],
[
13.35586158,
0.99862819,
4.20485414
],
[
1.91270656,
2.85062003,
-0.2048636
],
[
1.31681155,
0.41914981,
8.59027
],
[
13.2874796,
1.27377364,
10.38730141
],
[
1.88251538,
2.91688475,
... | [
true,
true,
true
] | Te54 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 54 | 1 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_spc_ele_cryst",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_spc_ele_cryst"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/2403/MD_1048234111509269510462403.json | null | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_ele_cryst", "hash": "10482341115092695104624036464431580998332388409744383351399034763727849966709074052587122925035349033589465704752437318101099927297656895760288257555499527", "id": "MD_1048234111509269510462403"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1005719669035808154458983 | 10057196690358081544589834344292677914640800183971819119916340648894612085356286554379302504078240310813916965550197738671387204350445901567076546419849472 | 2025-04-16T17:07:20 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -365,349.748851 | [
[
-0.35635,
-0.24285,
0.02069
],
[
0.74048,
-0.69282,
0.3045
],
[
-0.38699,
0.76799,
0.05557
],
[
0.27214,
0.05258,
-0.03828
],
[
-0.34118,
0.13857,
-0.70138
],
[
-0.05989,
-0.20406,
0.61142
],
[
0.13884,
0.11528... | [
[
1.116313060814644,
0.0042015837199454445,
0.03315470591198214
],
[
0.0042015837199454445,
0.9930705399469727,
-0.024308103550275822
],
[
0.03315470591198214,
-0.024308103550275822,
0.8688924167971638
]
] | true | null | null | null | null | null | 2.073299 | 0.79786 | null | CO_9394303295804859970155295 | 9394303295804859970155295167737635066874305540595742444441666844208699856912065751814464611375988894957673497542652418228918836736770715709104224380042343 | 2855323704323119751160347611092877551316720300111962659656951488740768994848895555973466875278576162824209003729170551487364756061677435741070657418387731 | [
[
17.995259,
0,
0
],
[
0,
17.995259,
0
],
[
0,
0,
23.993679
]
] | [
[
0.08461371,
17.90209754,
23.62290468
],
[
2.64190197,
0.3222411,
2.67375961
],
[
2.9640351,
17.97659792,
8.89191348
],
[
2.82201652,
3.07682938,
5.79005864
],
[
3.11791256,
3.12503868,
12.07340333
],
[
17.93589264,
15.0429928,... | [
true,
true,
true
] | Ge57Sb58Te144 | Ge57Sb58Te144 | A144B58C57 | [
"Ge",
"Sb",
"Te"
] | [
0.22007722007722008,
0.22393822393822393,
0.555984555984556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 259 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_iter_6_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_6_domain_iter",
"refitted_gst_gap_22_pbe_iter_6_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/7260/MD_1057290221184418333197260.json | null | {"config-type": "iter_6", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "1057290221184418333197260614603594119940519671005228673365061919895298827180564730675165008579538344567663360154936464377008539690825663614781023109954221", "id": "MD_1057290221184418333197260"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1005624792713236567290374 | 10056247927132365672903743250436567341202951974308934133121959459873794097734412359878217990032663701739391622319220504137039618335036579283968245342215276 | 2025-04-16T21:12:44 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -253,036.548899 | [
[
0.78024,
0.01534,
0.6483
],
[
-0.03408,
0.87212,
-0.37798
],
[
-0.37099,
-0.3662,
-0.27133
],
[
-0.74669,
0.30939,
0.49797
],
[
0.4766,
-0.63395,
-0.70673
],
[
-0.87213,
1.6443,
0.73331
],
[
0.0346,
0.50893,
... | [
[
0.6234998965427467,
-0.047407199633202064,
0.0918259381590642
],
[
-0.047407199633202064,
0.7213861286023415,
0.0016331160739246162
],
[
0.0918259381590642,
0.0016331160739246162,
0.7028725676313031
]
] | true | null | null | null | null | null | 2.777278 | 0.951653 | null | CO_6372036081837448329988958 | 6372036081837448329988958654830469308343664721404724888385734501988002867648330608436619346279162678585354609217281463710072147552264733942261672635616343 | 8643447806963705240293836526723613865800946895977828290597695798405596547396615252561877047084898266155141857746571887755158601297113318656646528976374740 | [
[
16.938468,
0,
0
],
[
0,
14.669138,
0
],
[
0,
0,
20.855019
]
] | [
[
0.33939608,
14.36629365,
17.79020712
],
[
0.28426137,
2.28219515,
5.02987605
],
[
0.47798663,
14.65599445,
8.95401899
],
[
15.37389559,
1.20439491,
12.45989367
],
[
2.91458525,
3.58861391,
17.97129125
],
[
2.17002101,
2.737965... | [
true,
true,
true
] | Ge48Sb32Te96 | Ge3Sb2Te6 | A6B3C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
... | 176 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_iter_4_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_4_domain_iter",
"refitted_gst_gap_22_pbe_iter_4_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/0976/MD_4651786350921765118690976.json | null | {"config-type": "iter_4", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "domain_iter", "hash": "4651786350921765118690976294906967140170477589536556447242474190474489977762961587164174502037692940657821421909763966218330694022190583058738276212276820", "id": "MD_4651786350921765118690976"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
End of preview. Expand in Data Studio
Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 refitted. ColabFit, 2023. https://doi.org/10.60732/164f9a70
Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 refitted. ColabFit, 2023. https://doi.org/10.60732/164f9a70This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_jy3ylaf48xg3_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
GST GAP 22 refitted
Description
The training dataset for GST_GAP_22, recalculated using the PBE functional. GST-GAP-22 contains configurations of phase-change materials on the quasi-binary GeTe-Sb2Te3 (GST) line of chemical compositions. Data was used for training a machine learning interatomic potential to simulate a range of germanium-antimony-tellurium compositions under realistic device conditions.
Dataset authors
Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringer
Publication
https://doi.org/10.1038/s41928-023-01030-x
Original data link
https://doi.org/10.5281/zenodo.8208202
License
CC-BY-4.0
Number of unique molecular configurations
2690
Number of atoms
341004
Elements included
Ge, Sb, Te
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 4
Size of downloaded dataset files:
12 MB
Size of the auto-converted Parquet files:
12 MB
Number of rows:
2,693