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"} |
PO_1003570768148512184111569 | 10035707681485121841115698117974757886834224926170385883982220406092998910675102108907752693165091774666547680983904503260650420681510278522620044421381132 | 2025-04-16T18:43:29 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -275,840.2766 | [
[
-0.70323,
0.0921,
0.18009
],
[
-0.48831,
0.11181,
0.00069
],
[
0.16366,
1.19276,
0.35567
],
[
0.27388,
0.24289,
0.34642
],
[
-0.62434,
0.02358,
-0.06725
],
[
0.53778,
0.09673,
-0.16923
],
[
-0.54965,
0.15368,
... | [
[
1.292915218562474,
-0.020653192861723898,
-0.013741470634895177
],
[
-0.020653192861723898,
1.2826102233406103,
-0.007936394961357136
],
[
-0.013741470634895177,
-0.007936394961357136,
1.3504770125464807
]
] | true | null | null | null | null | null | 2.874204 | 1.120874 | null | CO_1285075846331888058777738 | 12850758463318880587777381048050935159477208474763282275451550771841051916778002588004250553677403378469224605776521964694066857811589637601665711145839737 | 921538918054972112805614968990723469522013981018689857554172434910728658868572242619418609497732849839461901286478733958165630209142213802235555796663399 | [
[
17.85,
0,
0
],
[
0,
17.85,
0
],
[
0,
0.025096,
17.84916
]
] | [
[
-0.0465171,
0.13474158,
-0.03112894
],
[
2.8290108,
2.87653963,
0.04671125
],
[
-0.02336565,
-0.15005203,
6.01418522
],
[
-0.18126675,
3.03317312,
14.83684651
],
[
-0.03007725,
5.96201399,
0.06838013
],
[
2.98935735,
8.8758314... | [
true,
true,
true
] | Ge43Sb44Te108 | Ge43Sb44Te108 | A108B44C43 | [
"Ge",
"Sb",
"Te"
] | [
0.2205128205128205,
0.22564102564102564,
0.5538461538461539
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 195 | 3 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/8836/MD_1338399383027260508638836.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, 72.63, 72.63, 72.63, 72.63, 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], "sub-config": "spc_rs_anti", "hash": "13383993830272605086388361181036213913836593156340899682449997787345260753475138808026642762789139523677928004076965232067495120884298268355388559603176711", "id": "MD_1338399383027260508638836"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1003978590604946670752876 | 10039785906049466707528764682289160509440169027415431321049664265121852976911369773358738538449967663163260713809949322230649235182894761193758318167201486 | 2025-04-17T18:48:22 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -30,880.062342 | [
[
-0.32391,
-0.00968,
-0.50404
],
[
-0.10063,
0.16182,
-0.52278
],
[
0.52629,
-3.36063,
4.14144
],
[
-0.17851,
0.34329,
-0.45158
],
[
-0.0993,
-1.32457,
-0.06328
],
[
0.10225,
-0.5596,
0.54719
],
[
0.18266,
-0.41... | [
[
0.008723724580950056,
0.11767740703972153,
0.0967740315995408
],
[
0.11767740703972153,
0.1531800205721028,
-0.03139372631659389
],
[
0.0967740315995408,
-0.03139372631659389,
0.03325455149585725
]
] | true | null | null | null | null | null | 5.380128 | 1.459659 | null | CO_1019770575783943110259932 | 1019770575783943110259932874672149847958245004885005284132927054185509312916044140100666417834334840385360105341754791192996708299389743659059792711707106 | 2267825243496711320153855467822942564602518567372226651295111585138122192862472326177466692898006171502108043885135558326213227924621515811643898371117744 | [
[
13.758143,
0,
0
],
[
-7.970912,
11.213878,
0
],
[
0.300875,
-0.516335,
12.588719
]
] | [
[
1.36404948,
-0.11283395,
2.23535366
],
[
-0.5691134,
0.75299728,
4.32425015
],
[
1.30404015,
2.83169961,
-0.2109114
],
[
1.161061,
-0.41278055,
8.65538634
],
[
-0.55840845,
0.90000976,
10.5581838
],
[
1.36221201,
2.4859176,
... | [
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_1005948893835468480995587 | 1005948893835468480995587504890787677076469062671514950186690926043454587210571020806211689059861706028980629544565053612223709166009310745069863121902338 | 2025-04-16T20:04:53 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -284,660.25795 | [
[
0.8495,
-0.21997,
-0.40881
],
[
0.3416,
-0.54832,
-0.22862
],
[
-1.41363,
-0.26817,
-1.24674
],
[
0.41559,
0.1401,
0.36444
],
[
0.23834,
0.01118,
0.13793
],
[
1.24045,
-0.32806,
-0.04722
],
[
-0.15,
-0.33891,
... | [
[
0.6917759837941313,
0.041648797344424664,
-0.007594843032827493
],
[
0.041648797344424664,
0.580952261632315,
0.003228506787137502
],
[
-0.007594843032827493,
0.003228506787137502,
0.6270765054562832
]
] | true | null | null | null | null | null | 2.845918 | 0.858909 | null | CO_3247927190625978691718594 | 3247927190625978691718594306859144315275680534555203900192029034403857669623545619296118959672026924389813933123756806035106684348118720456086039714087050 | 12404524912358872625789338467830833941582235468001113523812650018247128741206037672194062084922100271148335957464143799851918719211978093034293437108868907 | [
[
18.353942,
0,
0
],
[
0,
18.353942,
0
],
[
0,
0,
18.353942
]
] | [
[
3.37938286,
1.42320137,
17.90419701
],
[
12.1232926,
9.39826448,
18.51470418
],
[
0.35474499,
11.27240385,
16.11030107
],
[
14.60320383,
7.37037413,
6.29011617
],
[
-0.11252802,
10.68649096,
10.05700581
],
[
17.46630866,
17.10... | [
true,
true,
true
] | Ge54Sb36Te108 | 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,
... | 198 | 3 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5495/MD_6823662732873767234495495.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "6823662732873767234495495072036930732459440250362036464975827116743583119746977499127259188323066177771003877521321745979313208019044929272509400973614074", "id": "MD_6823662732873767234495495"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1005928360618725283550207 | 1005928360618725283550207150736461067649963022307159214196200598374064363319443642086231799057598251617735275667135641546530593959418182662071570183643090 | 2025-04-16T15:41:55 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,110.564047 | [
[
0.21007,
0.11405,
0.0789
],
[
-0.21007,
-0.11405,
-0.0789
]
] | [
[
0.008354549190845875,
-0.0012014535207132452,
-0.0008312778837168133
],
[
-0.0012014535207132452,
0.00991491655621256,
-0.00045139241862030016
],
[
-0.0008312778837168133,
-0.00045139241862030016,
0.010255058066539174
]
] | true | null | null | null | null | null | 0.251718 | 0.251718 | null | CO_5917063757438111123715932 | 5917063757438111123715932920913055412350413701966973344094382926198086898053660499059621456141145772489561314318900359499137462364266063659719416937267793 | 6071951552770195004569940459969732875904912250591303645672095489916591067629274466303013892671781332727906259877499664072178768135847415686877534256043406 | [
[
4.28,
0,
0
],
[
2.331055,
3.58951,
0
],
[
2.331055,
1.26566,
3.358971
]
] | [
[
0,
0,
0
],
[
4.73932025,
2.57323883,
1.78025127
]
] | [
true,
true,
true
] | GeTe | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5173/MD_6240288368831179278655173.json | null | {"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4943107427262008549905742 | 4943107427262008549905742190475517249350207474546217635511858444267734041098251836905256404161442091307844748297860399999397029972019310830607192851537446 | 2025-04-16T21:23:51 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -99,530.906183 | [
[
0.2578,
1.09968,
-0.15197
],
[
1.15771,
0.12799,
-0.48194
],
[
0.54234,
0.32516,
-0.42802
],
[
0.26713,
0.34201,
-0.08198
],
[
0.11192,
0.25257,
0.04572
],
[
-0.27477,
1.5753,
0.47683
],
[
-0.32304,
-0.26326,
... | [
[
0.42709371912921407,
0.009875728956736255,
-0.08579811273636712
],
[
0.009875728956736255,
0.20507667133874502,
0.0758283986491021
],
[
-0.08579811273636712,
0.0758283986491021,
0.1495181922525872
]
] | true | null | null | null | null | null | 2.683425 | 1.001059 | null | CO_4445132497270260776888269 | 4445132497270260776888269249132806333674922935630384867575357339373634420147412423460890407577017773874914907197235160951757624349465936130761314137951026 | 8571896382682766618005821675984360574777706610483632671128919767252389964762311812186187165232988947756618448975768449992424361796370048323108078722629736 | [
[
11.676522,
0,
0
],
[
0,
12,
0
],
[
0.849141,
-0.751101,
12.032214
]
] | [
[
-0.07946796,
-0.19064612,
0.14613124
],
[
0.14999351,
2.82105905,
3.26983838
],
[
2.96805695,
-0.31549913,
3.05316227
],
[
2.86519312,
3.10346389,
0.02576097
],
[
0.24135213,
-0.23680355,
6.13139967
],
[
0.7964961,
2.14499138,... | [
true,
true,
true
] | Ge32Te32 | 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,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/6762/MD_9624115815842736299756762.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, 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], "sub-config": "conv_rs", "hash": "9624115815842736299756762216758143347926999742949070348197221794226386202497808807651541591776229055172344496066172994823565668725550956951281333715772155", "id": "MD_9624115815842736299756762"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4980420463861982699682628 | 4980420463861982699682628032860797992899186361661398263074896117940720358698342846086870476751168365692101093704216248996518779742027291793338784443883536 | 2025-04-17T17:45:49 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -460,560.794734 | [
[
-1.09411,
-0.46204,
0.49121
],
[
0.48739,
0.29264,
-0.39943
],
[
0.47816,
-0.8662,
0.48713
],
[
-0.16627,
0.09074,
-0.51023
],
[
0.30941,
-0.30457,
0.53481
],
[
0.08511,
0.02299,
0.41705
],
[
0.05194,
-0.17795,... | [
[
0.46541665963896295,
0.07387784118255789,
0.11604998795845513
],
[
0.07387784118255789,
0.6975274372942,
-0.10335837749387641
],
[
0.11604998795845513,
-0.10335837749387641,
0.7310841175805588
]
] | true | null | null | null | null | null | 3.950978 | 0.957735 | null | CO_3740388942049149716283351 | 3740388942049149716283351741640582774462206097193757963335040907655139041837375934575059027247072762760042073517794472990458855375171564609248185056537935 | 4248858687190975946680971966152988259818688721287968138590950964917389814155697975889005413858871881972729109548823135704546666520053342932377927925911235 | [
[
17.380075,
0,
0
],
[
0,
15.051587,
0
],
[
0,
0,
42.397523
]
] | [
[
0.88198667,
14.81319997,
1.79311844
],
[
0.36211386,
14.0637965,
27.01468412
],
[
16.94920556,
5.5625548,
14.94970579
],
[
1.43133608,
2.38733221,
26.66600689
],
[
1.73289776,
5.86492613,
5.50273211
],
[
1.53368734,
6.40336655... | [
true,
true,
true
] | Ge48Sb96Te192 | 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,
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,
... | 336 | 3 | 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/3974/MD_1146148734817867733663974.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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, 127.6, 127.6, 127.6, 127.6, 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": "1146148734817867733663974366903118056659744720265609986017029919104227399654852230174898295457067173098634852829970992396957456648501225930877621254248655", "id": "MD_1146148734817867733663974"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4958879231509542896698327 | 4958879231509542896698327078757359294962693982364068756767342990391863610407315777890438533770951215986506665714058116117918036140266435604997400343479457 | 2025-04-16T16:55:35 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -70,755.437613 | [
[
-1.11803,
0.149,
1.6448
],
[
-1.28812,
0.45995,
2.263
],
[
1.3975,
-0.22703,
1.47047
],
[
-1.11574,
0.11257,
-0.17648
],
[
-0.18732,
-2.2846,
1.78688
],
[
-0.34497,
1.54308,
-1.39874
],
[
-0.09222,
-0.08041,
... | [
[
0.8112967171618611,
-0.0008128938295109916,
0.009554190807056473
],
[
-0.0008128938295109916,
0.48549475897356553,
0.002755966111594864
],
[
0.009554190807056473,
0.002755966111594864,
0.7765126061527567
]
] | true | null | null | null | null | null | 8.788629 | 2.060973 | null | CO_3393554012799426899230071 | 33935540127994268992300712796103813272075101914407538288733019898907265425540803788921252574018759499212784880736306749834193454537036751368558756376428 | 11018558349001067997039724011572017474773928781673798039775589115593681106220533503654417436265289610397821994562237839533481615888809919850486860497073518 | [
[
11.626984,
0,
0
],
[
-0.214002,
11.998092,
0
],
[
0,
0.601307,
11.778002
]
] | [
[
0.09459902,
0.0568142,
-0.1491684
],
[
2.96369023,
0.08110994,
2.86037023
],
[
-0.18600911,
3.6714779,
8.76123168
],
[
3.0433616,
0.39547671,
8.85558525
],
[
-0.20187009,
6.03016108,
-0.23822187
],
[
-0.09178175,
8.96274666,
... | [
true,
true,
true
] | Sb22Te32 | Sb11Te16 | A16B11 | [
"Sb",
"Te"
] | [
0.4074074074074074,
0.5925925925925926
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 54 | 2 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/6076/MD_9545917685873755232706076.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1007753427109378033331249 | 1007753427109378033331249368934340211611443197373194563767201786580827425488174529571194524492039522866738488060662424140044921127123234208853324671061042 | 2025-04-16T20:48:22 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,527.450624 | [
[
-0.24195,
-0.28146,
0.38451
],
[
0.59393,
0.15214,
-0.15937
],
[
0.02719,
-0.20937,
-0.21247
],
[
-0.27598,
-0.20881,
-0.18993
],
[
-0.21441,
-0.42714,
0.53253
],
[
0.09312,
0.47695,
0.01885
],
[
-0.43416,
-0.4... | [
[
0.23235713279914338,
-0.041193846914348034,
0.005727230118858349
],
[
-0.041193846914348034,
0.17258852421455412,
0.0516780514847572
],
[
0.005727230118858349,
0.0516780514847572,
0.20135980391999156
]
] | true | null | null | null | null | null | 0.925852 | 0.449762 | null | CO_5360910568162535804132021 | 5360910568162535804132021970518226625325136161253541554297823350408394823540194214707389144123253510310433524552548080604347592392238397355546315017400904 | 11092828521698763635955416575108224714258770706536945991615888675264536647779829530750561766218394262723775288754490990152774830347610139215611269110928813 | [
[
18.3,
0,
0
],
[
0,
18.3,
0
],
[
0,
0,
18.3
]
] | [
[
27.7641927,
5.3169186,
16.613838
],
[
10.500723,
16.9930506,
2.0035023
],
[
12.1844694,
13.2905031,
-12.1337601
],
[
25.4324982,
2.4724398,
13.4622852
],
[
11.3155671,
7.0421511,
20.2210425
],
[
12.032616,
17.3899776,
11.4... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 3 | 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/9667/MD_1327114628570428270099667.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1007770788241815937250056 | 10077707882418159372500566700179117288317288456050808193070206023260068962473525856045753702281196068776411457976576775299386466077252868939299830293782492 | 2025-04-16T18:13:42 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,494.353332 | [
[
-0.47898,
-0.37896,
-1.50385
],
[
0.4022,
1.26635,
0.98507
],
[
0.31065,
-0.43372,
-0.44536
],
[
-0.32403,
1.36824,
0.90325
],
[
0.004,
-0.30147,
-0.0448
],
[
0.34126,
0.59782,
0.73868
],
[
0.18962,
-0.19079,
... | [
[
0.5878397009304603,
0.03851433215533284,
0.010563519352613272
],
[
0.03851433215533284,
0.41545486252486713,
-0.03193555100326195
],
[
0.010563519352613272,
-0.03193555100326195,
0.6443093324925272
]
] | true | null | null | null | null | null | 2.443876 | 0.811391 | null | CO_1051395702944275092922185 | 10513957029442750929221851370599161700180663185469418555661616859561746887071124784279306079662443052255537929659771356759376792415480413977781371092252110 | 3401127063479763539697703151445055317207758210677402711784096164411574399223350999604720829776556845376999677464408572829187330873551052359161067679066577 | [
[
18.545241,
0,
0
],
[
0,
18.545241,
0
],
[
0,
0,
18.545241
]
] | [
[
19.1176955,
8.24148656,
11.82680091
],
[
17.47779547,
6.66655051,
16.3699955
],
[
10.89219494,
-0.19800754,
8.08917449
],
[
15.11880373,
13.99509194,
8.78653119
],
[
8.03116498,
3.95618208,
2.79424855
],
[
8.97294795,
0.832570... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 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/3588/MD_3008182312085292252113588.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "domain_iter", "hash": "3008182312085292252113588355207311784480454529787698165761603886372963581951272494302628382551903524176241997752653614775241767136967459558817290124600831", "id": "MD_3008182312085292252113588"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1007818656610150040470686 | 10078186566101500404706861509996984425653040983839243690037982680255330855748088402861154508541946054686470339967615629078536513100022588998352902808910993 | 2025-04-16T21:52:07 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -257,267.009204 | [
[
0.21509,
0.70698,
0.08832
],
[
-0.03146,
-0.39616,
-0.04645
],
[
0.38583,
0.11317,
-0.37242
],
[
-0.3552,
0.19103,
0.17678
],
[
0.17668,
0.26035,
0.47114
],
[
0.24958,
-0.26127,
0.39677
],
[
-0.00153,
-0.2882,
... | [
[
0.4074837446119127,
-0.030999000087240228,
-0.015659219788066163
],
[
-0.030999000087240228,
0.34439110313954713,
-0.014584155499216307
],
[
-0.015659219788066163,
-0.014584155499216307,
0.37487417741550494
]
] | true | null | null | null | null | null | 2.173886 | 0.657821 | null | CO_9538813914637417694447256 | 9538813914637417694447256450624270630818098004247250396830048640553694944459544133337494860825604580643968092420195134795834945599104868723106413638030367 | 2974226351821936609145087564356042278986455869514269366313803947269678162912353882724365024394903136833748002356491781514835188180336941914477151936051643 | [
[
18.3,
0,
0
],
[
0,
18.3,
0
],
[
0,
0,
18.3
]
] | [
[
13.0590447,
10.5174309,
4.9506624
],
[
16.4047239,
25.1161461,
5.0695026
],
[
9.4994019,
3.7809996,
-8.1826437
],
[
10.4899626,
14.9356731,
6.0363282
],
[
21.2598603,
0.8201877,
-3.0899367
],
[
18.5159949,
17.4334401,
19.6... | [
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_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/0156/MD_6352484376044340676090156.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "disorder", "hash": "635248437604434067609015623060890549352218345879182734697206382522581778010191842151436918960043307897262912166286477599899010648944335502521095346736784", "id": "MD_6352484376044340676090156"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1007943885915838499377496 | 10079438859158384993774964071673399347660667490780145268285101063638342656727005079987462134525568468493012392596703486909656711043036691565272072429751934 | 2025-04-16T18:05:23 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -19,453.353853 | [
[
0.47432,
-0.38703,
1.65401
],
[
-3.21268,
-2.21086,
3.26516
],
[
-0.46285,
0.01789,
0.41041
],
[
1.04891,
-0.73386,
2.26029
],
[
1.74427,
0.82749,
-2.92386
],
[
-1.05015,
1.29187,
-3.72873
],
[
0.33131,
-0.1397... | [
[
0.12744735571839258,
0.01839147852589769,
-0.027701336854551343
],
[
0.01839147852589769,
0.018055640118855278,
-0.07311062490439577
],
[
-0.027701336854551343,
-0.07311062490439577,
0.03756255605707212
]
] | true | null | null | null | null | null | 5.275796 | 2.412866 | null | CO_9700911846968578624338486 | 9700911846968578624338486861080027863482717413387450273173716262084681742907184442385051489340666501034171681464251166789378348191958349483818729497832185 | 377018729872163146687297954716597599910879878487800893944357931661151416246463745108020610973493644101821083713630703607893729746819784265498165884674234 | [
[
4.203428,
0,
0
],
[
-1.979751,
4.069553,
0
],
[
1.572117,
0.764801,
30.192039
]
] | [
[
0.4559906,
0.43587998,
11.78757587
],
[
1.09417776,
0.7937116,
17.99089258
],
[
3.29800875,
2.10811636,
22.01736329
],
[
3.53043976,
1.90495358,
27.86891256
],
[
0.0511385,
2.65885458,
2.2807972
],
[
0.66335737,
2.63488165,
... | [
true,
true,
true
] | Sb6Te9 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | 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/4480/MD_1867299584880752190154480.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1008850948600164011728935 | 10088509486001640117289355314706435807409381318714206363595326721212468392923004818121545389151300714935006138580128385034621682224375175809555283696522180 | 2025-04-16T21:12:41 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -4,761.454765 | [
[
0.02086,
0,
0
],
[
-0.02086,
0,
0
]
] | [
[
-0.0009305913471927456,
0,
0
],
[
0,
0.00000311651489347872,
0
],
[
0,
0,
0.00000311651489347872
]
] | true | null | null | null | null | null | 0.02086 | 0.02086 | null | CO_3329173436991506977133390 | 3329173436991506977133390613199606042029629176288966241420099343925764633495135408948960260131606637392660160976754163232959201936485629723658688543876594 | 279135756240664420099261101040261582339136953954103795547621380394201657777007909133780137507131599498327780334822719530393062269521807247706511810889555 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
6.5,
10,
10
],
[
13.5,
10,
10
]
] | [
true,
true,
true
] | Sb2 | Sb | A | [
"Sb"
] | [
1
] | [
51,
51
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/9161/MD_1274978437755420158329161.json | null | {"config-type": "dimer", "masses": [121.76, 121.76], "sub-config": "dimer", "hash": "12749784377554201583291612343634491581939460251612151514457680212018420488370028909551115401499445089420899938851942171239271722616911573405893787570700809", "id": "MD_1274978437755420158329161"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1006681882764170119087384 | 10066818827641701190873841404613417739121438147599375473212906060736489505961007796992653523408029466162363562191137163129022481998547828698896053828894285 | 2025-04-16T16:08:59 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -1,138.470179 | [
[
0.72888,
0,
0
],
[
-0.72888,
0,
0
]
] | [
[
-0.020905893556944596,
0,
0
],
[
0,
9.349544680436157e-7,
0
],
[
0,
0,
9.349544680436157e-7
]
] | true | null | null | null | null | null | 0.72888 | 0.72888 | null | CO_1038732648560531583706430 | 1038732648560531583706430787191640453291729923130581482085291282010666967140134374255819372295798567393646316871878456232888642543300658213097033874145745 | 1418920536910297438629605132154875388706768876197774316029319074916002136126959407136362370070984161154523814725931000347681855605827674240027777063053312 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
7.7,
10,
10
],
[
12.3,
10,
10
]
] | [
true,
true,
true
] | Te2 | Te | A | [
"Te"
] | [
1
] | [
52,
52
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/1415/MD_4056174476448141592851415.json | null | {"config-type": "dimer", "masses": [127.6, 127.6], "sub-config": "dimer", "hash": "405617447644814159285141528763390849618817644019067391089766855036964144765167180061547482339191881933524083964528997204216176950094094780678194335226413", "id": "MD_4056174476448141592851415"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1007073905077785804941708 | 10070739050777858049417086373671459675812680075675438552364267764056285853655771146840008068721083326100710288720614963444805598666269239879196172368305228 | 2025-04-16T20:08:41 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -1,715.523564 | [
[
1.77821,
0.45623,
1.31484
],
[
-0.4626,
-0.20891,
-0.63593
],
[
-1.31561,
-0.24732,
-0.67891
]
] | [
[
0.02222430064670458,
0.009182513178004179,
0.011266585701289277
],
[
0.009182513178004179,
0.015463908873639071,
0.01612843111539348
],
[
0.011266585701289277,
0.01612843111539348,
0.03404122332587064
]
] | true | null | null | null | null | null | 2.258092 | 1.524243 | null | CO_9548867988247098248410831 | 9548867988247098248410831702006670913543674198772789918026037924168745705072735944140148200765329509923382266254167462839629307403455114799202998165076421 | 2860574573436153976454947188447744984580173584431404516630336168728257115633781361969505070716464277084263801360780394240422581208535719904169051191909672 | [
[
4.497811,
0,
0
],
[
-2.380954,
3.661856,
0
],
[
-0.157262,
-0.102252,
5.967889
]
] | [
[
1.03758414,
0.10160006,
1.92275238
],
[
3.92536559,
1.13741052,
4.05765128
],
[
1.96098902,
2.5644968,
-0.07694996
]
] | [
true,
true,
true
] | Te3 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52
] | 3 | 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/1518/MD_1268675316941029321691518.json | null | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6], "sub-config": "conv_ele_cryst", "hash": "12686753169410293216915183305074981836119636246803503793562969877295476398725106144809830780309443770147449043505381746569096111203910703982470812304423691", "id": "MD_1268675316941029321691518"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4992402873768759583584949 | 4992402873768759583584949747189919647405190596393693508054250983703283398450555967323582428882592634775439049664383006714722773680303852429325307379805606 | 2025-04-16T16:29:35 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -19,455.963763 | [
[
1.26635,
-0.8096,
0.30951
],
[
1.03675,
-0.70063,
0.95309
],
[
-0.81019,
0.90104,
-1.66871
],
[
-0.32887,
-0.60122,
1.16708
],
[
0.12443,
0.23803,
0.19758
],
[
-2.03756,
-0.24026,
-0.02699
],
[
1.25282,
-1.5641... | [
[
0.15278808461736984,
-0.044320963947780255,
0.033076336230164295
],
[
-0.044320963947780255,
0.054045422400006544,
-0.08368698045958554
],
[
0.033076336230164295,
-0.08368698045958554,
0.13335316395820065
]
] | true | null | null | null | null | null | 3.07683 | 1.439588 | null | CO_1086372257062092476983775 | 10863722570620924769837753285961180019599058258104866640135423692122763317055336917632889236157159250758340174482289586953672070357024453753910222236264556 | 13169773314569235520904645867358477618082868160939148368846223530668844796963248715867221392407191361309236483999506282871690925338465097020576568841675746 | [
[
4.183458,
0,
0
],
[
-1.771446,
3.789894,
0
],
[
0,
1.268289,
29.855756
]
] | [
[
-0.25262953,
0.56986548,
11.83019404
],
[
-0.20269488,
0.88783714,
17.89571928
],
[
2.16171813,
2.2317494,
21.79923995
],
[
2.32139301,
2.47740495,
27.82771421
],
[
0.34875305,
2.47910667,
1.968181
],
[
0.45209765,
3.01748424,... | [
true,
true,
true
] | Sb6Te9 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | 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/4480/MD_1867299584880752190154480.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4997461141420336816861355 | 4997461141420336816861355870596555246667355845311910374716848974961646206986567894772139540053284661916401630702276386918713489505266143098487459095666837 | 2025-04-16T17:24:18 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,498.080158 | [
[
0.28093,
0.21537,
-0.41278
],
[
0.55895,
0.51764,
-0.66666
],
[
0.00091,
-0.37112,
-0.36001
],
[
-0.54943,
0.11518,
-0.41063
],
[
-0.15208,
0.03907,
-0.38002
],
[
0.74915,
-2.00423,
-0.02797
],
[
-0.00792,
0.55... | [
[
-0.034251716629245685,
-0.02476642760478361,
0.019731978623603704
],
[
-0.02476642760478361,
-0.024701465275959483,
-0.037204215023495274
],
[
0.019731978623603704,
-0.037204215023495274,
-0.08944707766708598
]
] | true | null | null | null | null | null | 2.331532 | 0.690011 | null | CO_3813020103254730752506406 | 3813020103254730752506406018015357251729131724434984875652996795319855984261618667639425754264152441393604670234544951449822846943554700313750426362984445 | 9531657309205746022070056271721456186047884392541046337761261693210276044674889191276878160199807593844133970583947217155378657339896232869611798026928246 | [
[
18.9,
0,
0
],
[
0,
18.9,
0
],
[
0,
0,
18.9
]
] | [
[
15.2501265,
1.5551109,
20.0481939
],
[
14.4240831,
6.4992942,
4.1674122
],
[
27.4462587,
8.4235032,
-10.2657618
],
[
21.7541646,
-0.1180872,
16.4116449
],
[
9.9212904,
34.1258211,
19.6768089
],
[
29.3824881,
15.5419803,
8.... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 3 | 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/9667/MD_1327114628570428270099667.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4987069376202247026667753 | 4987069376202247026667753720585135991653791745963701649507514578006845492607042960012142257824847625959911450439161400110503691689859414244559893353593168 | 2025-04-16T21:44:51 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -10,152.096903 | [
[
-0.03884,
0.57933,
-0.71603
],
[
-0.1741,
-0.47421,
0.71333
],
[
-0.01964,
0.15436,
0.5116
],
[
0.23259,
-0.25948,
-0.50891
]
] | [
[
0.015370832176953267,
-0.0010719812043424272,
-0.004183130751345624
],
[
-0.0010719812043424272,
0.01537746263860543,
-0.0055701525182226775
],
[
-0.004183130751345624,
-0.0055701525182226775,
0.016526352516410107
]
] | true | null | null | null | null | null | 0.921863 | 0.736867 | null | CO_2921352632853501744181094 | 2921352632853501744181094685024702315995684317133253438143999709636122538842243707196208212350814460447360643970865390452148666308942200039840220308141443 | 5451604284258845809341055510216069812579421700069615077955883300576173365633688145504429709460593733588586077109330391120230864394212342210563099919005419 | [
[
4.283804,
0,
0
],
[
0,
4.283804,
0
],
[
0.274985,
0.213391,
4.093035
]
] | [
[
-0.14872563,
-0.09809381,
0.03206484
],
[
0.17506002,
2.35918618,
1.79348608
],
[
2.16790011,
-0.0650943,
2.08955986
],
[
2.20266117,
1.99914268,
0.15822445
]
] | [
true,
true,
true
] | Ge4 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32
] | 4 | 1 | 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/7183/MD_6209077217691384825807183.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63], "sub-config": "MP", "hash": "6209077217691384825807183008123738523417390921447903377475966770816523316112881336402030386305987686878283880834212818859150190182038186448305176889155548", "id": "MD_6209077217691384825807183"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4979096748589856458430176 | 4979096748589856458430176042846613928273412293510724619269505213329020506588936378681244658747805001523916285767017884100772106867353587341341941484332780 | 2025-04-16T19:49:42 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,103.894319 | [
[
0.86417,
0,
0
],
[
-0.86417,
0,
0
]
] | [
[
-0.024892227757193228,
0,
0
],
[
0,
0.000033035057870874425,
0
],
[
0,
0,
0.00003365836084957016
]
] | true | null | null | null | null | null | 0.86417 | 0.86417 | null | CO_5384736027196305625555782 | 5384736027196305625555782691464302274956411237813325466542539083861555110686632197159928567978151908595077001683472343961739901835174942886733194824339633 | 12518576169755846277689968000672545726919241282836823074828623721336179457590654036724901983184891943412176788786752317971419498239385440800405827209925826 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
7.7,
10,
10
],
[
12.3,
10,
10
]
] | [
true,
true,
true
] | GeTe | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/2780/MD_8075948282887895454372780.json | null | {"config-type": "dimer", "masses": [72.63, 127.6], "sub-config": "dimer", "hash": "807594828288789545437278021553428837212676628101887119530568882245764563713766611640257142995090963270193165946211510593315120100525733532760053725978816", "id": "MD_8075948282887895454372780"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4981660397046962212530576 | 4981660397046962212530576169576101197818303220237719440495251699275130830145777388630712114438496093106674467035798759541102191291539609617010431798066881 | 2025-04-16T18:24:27 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,474.352161 | [
[
0.24452,
-0.3929,
1.03863
],
[
-0.38667,
0.69965,
-0.43691
],
[
0.68316,
0.15758,
-0.77197
],
[
0.55992,
0.78639,
0.24058
],
[
-0.35296,
0.2834,
0.22482
],
[
-0.91996,
-0.26818,
-0.35503
],
[
-0.18316,
-0.08785... | [
[
0.3657803252650365,
0.020156896259183522,
-0.01743889312618371
],
[
0.020156896259183522,
0.2112776613726898,
-0.06418890745181345
],
[
-0.01743889312618371,
-0.06418890745181345,
0.31448608843977643
]
] | true | null | null | null | null | null | 3.879326 | 0.94547 | null | CO_7117722514326974061396111 | 7117722514326974061396111267261785415881051230116944324307733738620997109526787541131864735941224886990699566569464883297891757115535452442994631678924822 | 10418167722431788823287871826158033160618650089588347505598844893401913715428405019518389792469502051588842943793518151400964525455974333248716808078011672 | [
[
19.755592,
0,
0
],
[
0,
19.755592,
0
],
[
0,
0,
19.755592
]
] | [
[
5.37853894,
19.53610737,
12.76620184
],
[
7.50094146,
5.55651707,
10.06189836
],
[
13.77440872,
4.38692676,
2.94733677
],
[
9.57523911,
16.50249793,
16.97309589
],
[
0.47038065,
3.64097536,
9.73439016
],
[
3.70063725,
1.771227... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 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/2105/MD_8607706708921448349262105.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "domain_iter", "hash": "8607706708921448349262105734563295389093229301477455240914812040892807691028041838214417131996725440277492807915833028582438308512385924258847744584424874", "id": "MD_8607706708921448349262105"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4433233158512651370034645 | 4433233158512651370034645233766066301293406063458887359359676557236912396294485392206036571906572091684420176248677560302630183088856905063677621185054740 | 2025-04-16T21:38:17 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -4,769.348155 | [
[
-0.06098,
0.02129,
-0.15954
],
[
0.06098,
-0.02129,
0.15954
]
] | [
[
-0.010749417794540798,
0.00032058346486679815,
0.0017601312102819607
],
[
0.00032058346486679815,
-0.0030831127435787618,
0.004766958586521461
],
[
0.0017601312102819607,
0.004766958586521461,
-0.0036828908037985024
]
] | true | null | null | null | null | null | 0.172119 | 0.172119 | null | CO_1207089433008999727812713 | 12070894330089997278127135707351891764945891581920809981576129413758060409498708265959430811794007759871730146766594771080245063605426822446698178331126631 | 4563318849036687878173965598469884457740287123883903635745882443073847539738019108310974473135050129784980144244512678537913172531712180675354897935073320 | [
[
3.265655,
0,
0
],
[
-0.005015,
4.498701,
0
],
[
-0.339901,
-0.156703,
4.390098
]
] | [
[
0.10752221,
1.38477263,
0.9652728
],
[
3.01700769,
3.34766514,
3.13653186
]
] | [
true,
true,
true
] | Sb2 | Sb | A | [
"Sb"
] | [
1
] | [
51,
51
] | 2 | 1 | 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/9227/MD_1042862191277433321009227.json | null | {"config-type": "cryst", "masses": [121.76, 121.76], "sub-config": "MP", "hash": "10428621912774333210092278393315905572931773491961830253199068153698018846291559946129379799477834200286407241209118434641990188098668073141401517460208733", "id": "MD_1042862191277433321009227"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4438166255855401353503667 | 4438166255855401353503667781566166970723566467664893561839030728937139444278458199975146536292518265246261229957238191030018956679745392272335897257418166 | 2025-04-16T20:53:47 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -253,041.085098 | [
[
0.06771,
-0.62648,
0.54772
],
[
0.28627,
0.31325,
-0.05755
],
[
0.26028,
0.07807,
0.29163
],
[
-0.73557,
0.06666,
0.17547
],
[
-0.02587,
0.34293,
-0.05039
],
[
-0.80483,
-0.8391,
-0.18744
],
[
-0.05814,
0.87133... | [
[
0.5431894428997012,
-0.047510990113478625,
0.113541900022256
],
[
-0.047510990113478625,
0.5041350981853413,
-0.03803732697303396
],
[
0.113541900022256,
-0.03803732697303396,
0.614038595137861
]
] | true | null | null | null | null | null | 3.251797 | 0.844078 | null | CO_5855691154934513271882673 | 5855691154934513271882673228799948680204503308658616953215981989840026955702535951798241836356023766654967527367068386902265869532986097807459349805920892 | 806389568911361397326488583732671970404519990925259517470024529212050486064284862958625532959404548654252448352911728559423601263931973134064670015380819 | [
[
17.041722,
0,
0
],
[
0,
14.758559,
0
],
[
0,
0,
20.982149
]
] | [
[
0.12651774,
2.5510612,
19.13769221
],
[
14.99339222,
0.0831202,
15.84009571
],
[
14.89180652,
0.69467061,
5.5107726
],
[
15.66960775,
3.04470548,
12.32269021
],
[
0.06373604,
6.91432586,
2.29257255
],
[
17.05629267,
4.78958039... | [
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"} |
PO_4439974972930999448126393 | 4439974972930999448126393734977572564690302139560614510843753218534024387828789570516507747630920620692424701487217999099744913705014263922367944632085594 | 2025-04-16T21:29:37 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -12,703.69854 | [
[
0.93854,
-0.28182,
2.26863
],
[
-0.01816,
0.03515,
-1.84169
],
[
-0.20721,
-1.17233,
-1.96702
],
[
-2.84591,
2.06383,
-2.41366
],
[
2.48736,
-1.56822,
2.60349
],
[
0.22918,
-0.47919,
-0.19005
],
[
-0.46447,
0.3... | [
[
0.1224291336615301,
-0.03523800523429713,
0.052786654224720744
],
[
-0.03523800523429713,
0.10068834908218792,
-0.02490871787759846
],
[
0.052786654224720744,
-0.02490871787759846,
0.11691641692197793
]
] | true | null | null | null | null | null | 4.264312 | 2.163491 | null | CO_7109720609118645708558584 | 7109720609118645708558584504492969767245021673863909387322489133325670141059206129890409209760695197933986382279943269469349987172915119216681348495254470 | 4707099450679878941333424313203410578892048815421199237472583366156964310859164439392118618015763045934564944159975113613381147423172939782620641599517176 | [
[
4.028472,
0,
0
],
[
-1.718069,
3.665552,
0
],
[
0,
0,
15.99847
]
] | [
[
-0.08747346,
-0.10439492,
4.93268027
],
[
-0.02848909,
0.0615043,
10.96816707
],
[
0.23481947,
2.50583366,
1.99417729
],
[
2.39863145,
1.00668521,
14.36142656
],
[
-0.01914759,
0.03145777,
-0.01855823
],
[
0.15421913,
2.459306... | [
true,
true,
true
] | Ge2Sb2Te5 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
51,
51,
52,
52,
52,
52,
52
] | 9 | 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/6008/MD_3736747359295474668976008.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_hex", "hash": "3736747359295474668976008674728693682234744152525329248995556077271058404753842235067000269318827100579604246377666184098831224454551029227862824894315935", "id": "MD_3736747359295474668976008"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4435085318938733937951750 | 4435085318938733937951750627521409810617490469220592005382250319490516402958625025571984893002240629544389608981845860542737100344090802227269913669078435 | 2025-04-16T18:33:38 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -295,438.424725 | [
[
1.0762,
0.16432,
0.61414
],
[
-0.40043,
0.67821,
-0.28516
],
[
-0.52448,
0.59019,
-0.05823
],
[
-0.01741,
-0.17095,
-0.50903
],
[
-0.68959,
-0.00175,
0.27132
],
[
0.09276,
0.33721,
0.57407
],
[
0.4962,
-0.21893... | [
[
0.5629361987419318,
0.040988678433820196,
-0.07881846175160018
],
[
0.040988678433820196,
0.4689703895300058,
-0.046275613129345076
],
[
-0.07881846175160018,
-0.046275613129345076,
0.4488898594081473
]
] | true | null | null | null | null | null | 2.438579 | 0.824394 | null | CO_2330453546445226620294611 | 2330453546445226620294611517947129871080549361573624264033616941135292597394315088683931585330677676925766279133270571694156340867063992604552109706051919 | 853165503873329953153412055945035598760918166298779474370069722065133471884034216876855310213735372797376871169646072413942927594064266913256818360088182 | [
[
17.605788,
0,
0
],
[
0,
17.605788,
0
],
[
0,
0,
17.605788
]
] | [
[
3.70202186,
4.30604123,
8.87905664
],
[
9.01986773,
8.3521154,
8.58912452
],
[
16.1417963,
2.64502317,
10.47449315
],
[
0.92729685,
2.31375266,
0.82572906
],
[
7.69577163,
17.00759614,
8.50525055
],
[
1.14574947,
12.19739556,
... | [
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_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/7376/MD_1305555794875572527457376.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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": "13055557948755725274573763087855978815022234430223400999285926228674145243243021732824598257290427926868140331205466793990928370726181112493121083357606043", "id": "MD_1305555794875572527457376"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4436879402758069333082151 | 4436879402758069333082151173224469219788532138767571817056062437813020688622419161140815826431869147343520419292008186947123283105599890983737633324914255 | 2025-04-16T20:16:51 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -20,305.739089 | [
[
-2.5949,
0.49108,
1.24806
],
[
0.74441,
-0.85635,
0.47293
],
[
0.51193,
0.57673,
0.89171
],
[
-1.58668,
0.9628,
1.61774
],
[
-0.02536,
0.39487,
0.25932
],
[
0.06984,
1.18636,
0.37673
],
[
1.72824,
-1.38657,
... | [
[
-0.009525384730568603,
-0.017348568435879428,
-0.010259554592537716
],
[
-0.017348568435879428,
0.0005047563343370359,
0.04448042261588103
],
[
-0.010259554592537716,
0.04448042261588103,
0.00924086693520991
]
] | true | null | null | null | null | null | 3.7542 | 1.997326 | null | CO_7026226419831031576637037 | 702622641983103157663703746826335443965155407013961903089529098153348518090925326488429372552761638910693104360956595290216693291893386120451080854756037 | 4462637650300601036351277836779490573630024529754840641540126098351186039949831322356702843146530096948448877042880760343897079399402414367309033785178697 | [
[
5.928473,
0,
0
],
[
0,
5.864164,
0
],
[
0,
-0.443977,
5.731389
]
] | [
[
0.17866046,
-0.01353452,
0.07267401
],
[
-0.09673489,
2.80256056,
2.77484052
],
[
2.90799901,
2.90739964,
-0.16328727
],
[
2.9831424,
-0.14773906,
2.90539583
],
[
4.62170712,
1.09947574,
4.29761326
],
[
1.60961006,
1.34216264,... | [
true,
true,
true
] | Ge8 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32
] | 8 | 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/9451/MD_6349183166439829241359451.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1011709793920109221849543 | 10117097939201092218495439711902891036408179376875799228248205275748296281669961500308067270407767767513157677656415789321911043522642251886114801181601402 | 2025-04-16T21:57:13 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -406,554.112148 | [
[
-0.36363,
-0.70566,
-0.31609
],
[
1.15423,
0.30343,
-0.76402
],
[
0.29422,
-0.41315,
0.01106
],
[
0.19093,
-0.22046,
0.21663
],
[
-0.39934,
0.07883,
-0.30854
],
[
0.05214,
-0.00525,
-0.21514
],
[
-0.438,
0.6482... | [
[
0.7159476611762091,
-0.06693269249188788,
0.005129030634462242
],
[
-0.06693269249188788,
0.906010943882877,
0.13876572172182702
],
[
0.005129030634462242,
0.13876572172182702,
0.8260209353749072
]
] | true | null | null | null | null | null | 2.680049 | 0.900279 | null | CO_7508713807694159973293840 | 7508713807694159973293840312952011899714773071249110488499913774504061574617937763768227570369330630905194239414637153155680370616640755950763927089553528 | 8196053023729399539181244447076638787505885034012776529477916407300625414603369209349420796199934665584357078763544346493035666900540490187040693083018673 | [
[
17.180932,
0,
0
],
[
0,
14.879124,
0
],
[
0,
0,
34.68912
]
] | [
[
0.43292512,
0.42787897,
12.6902167
],
[
1.92101719,
0.65865418,
15.70348711
],
[
2.75135445,
3.55148323,
11.78118831
],
[
2.14261685,
5.89540651,
15.96500839
],
[
1.45407382,
15.0101942,
23.05320972
],
[
0.17780547,
2.52357383... | [
true,
true,
true
] | Ge64Sb64Te160 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 288 | 3 | 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/3749/MD_1424011222083044196563749.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1012156554828252837898006 | 1012156554828252837898006188908350512008323645119871396484405804439319949775431718580761165788199055433702106743915590082128675400605142286767356794013359 | 2025-04-16T21:56:50 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -233,468.110223 | [
[
0.17404,
-0.37685,
-0.04317
],
[
-0.08023,
0.07229,
-0.20909
],
[
0.11207,
-0.00589,
0.43033
],
[
-0.48393,
-0.13399,
0.02871
],
[
-0.05823,
-0.09148,
-0.04963
],
[
0.38329,
-0.45397,
0.37332
],
[
-0.50576,
-0.... | [
[
0.19475495839647664,
-0.005873644820546571,
0.02273416117928258
],
[
-0.005873644820546571,
0.21949115253745247,
-0.04148379511365178
],
[
0.02273416117928258,
-0.04148379511365178,
0.23498350701519477
]
] | true | null | null | null | null | null | 0.97777 | 0.438258 | null | CO_8931796887894152461689908 | 8931796887894152461689908375719461253378186620667407650964568993181805070848649316104859203239439312763915568865895774944510527710658699381635260098886423 | 9395567578046394030868044571484976372980953396644344510943519012392861617909762514243568934706813378274897470044490226155158320253143395249056665503417631 | [
[
18,
0,
0
],
[
0,
18,
0
],
[
0,
0,
18
]
] | [
[
11.559924,
13.52304,
9.545742
],
[
13.88079,
4.73544,
14.870268
],
[
8.764866,
18.416844,
8.970084
],
[
17.96778,
0.28017,
11.95551
],
[
13.964058,
-2.773386,
9.15354
],
[
16.860618,
10.690038,
10.89
],
[
10.948806... | [
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_1012230667598582236755351 | 10122306675985822367553519410873776554065541927453259172490864203476330692297392049259256379743018064458605014926370020072503238254490752633222238306155222 | 2025-04-16T16:31:58 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -284,669.920003 | [
[
-0.91562,
0.53717,
0.31155
],
[
0.33697,
0.20421,
-0.1728
],
[
0.14887,
0.25734,
-1.01293
],
[
0.36736,
-0.18756,
0.18078
],
[
-0.14879,
-0.12732,
0.22713
],
[
0.03626,
-0.1466,
-0.05627
],
[
-0.70757,
0.4162,
... | [
[
0.6355368917742656,
0.08048344917042133,
0.02566423274673342
],
[
0.08048344917042133,
0.5395709038121377,
-0.014518953109410513
],
[
0.02566423274673342,
-0.014518953109410513,
0.6043763105659463
]
] | true | null | null | null | null | null | 2.280072 | 0.671782 | null | CO_5759415308964290987679415 | 5759415308964290987679415577507699960188274620781640896141326691090095798135927347404472378845749386022685525930904840225629578292152528706111756163894545 | 2828725541911643710941437584991904122313321799899765923954214212363382304432384851168576730532357906560497609683342188626143309387622356366352277621720465 | [
[
17.934342,
0,
0
],
[
0,
17.934342,
0
],
[
0,
0,
17.934342
]
] | [
[
8.75032687,
10.2296052,
3.75186435
],
[
7.61714547,
10.21290833,
8.24323335
],
[
11.2176081,
0.65810068,
4.56699812
],
[
0.98412908,
0.28999831,
15.78690182
],
[
8.72267212,
17.70169772,
13.40109631
],
[
15.6495965,
1.12213384... | [
true,
true,
true
] | Ge54Sb36Te108 | 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,
... | 198 | 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/1388/MD_1307634123195657276201388.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1012231005404834898345314 | 10122310054048348983453147959810848446407745606382005127053879653722921975780366755374988704425360706239382423532249851350987148645809507049351589690520134 | 2025-04-16T18:16:44 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -30,881.877369 | [
[
1.1112,
0.12035,
-0.08305
],
[
-0.53852,
0.30015,
0.67599
],
[
-0.46775,
-0.31011,
-1.55106
],
[
2.20696,
-0.42285,
-0.233
],
[
-1.18202,
0.41081,
1.30154
],
[
-0.53372,
-0.91862,
-0.52626
],
[
1.10175,
-0.3670... | [
[
0.24033251740595124,
-0.006037569711525457,
-0.020619334390501797
],
[
-0.006037569711525457,
0.2359783569537245,
0.008098510566118466
],
[
-0.020619334390501797,
0.008098510566118466,
0.17603799899334732
]
] | true | null | null | null | null | null | 2.259151 | 1.223425 | null | CO_7279166394615098683108345 | 7279166394615098683108345674283780628652706523644744787007674600411811202859963154420854390916340142555332556288989283676794633718022793272461381497949489 | 6206771412541257083855270506267739856355140619741162399055715774573577687928256146583314440375541573321616277533061923041096586253094564725469529026110512 | [
[
12.805271,
0,
0
],
[
-6.422726,
11.124488,
0
],
[
0,
0,
12.595955
]
] | [
[
1.03709719,
-0.12668567,
2.11857665
],
[
-0.54742044,
0.94033072,
4.09770348
],
[
1.25830942,
2.63797209,
0.18313259
],
[
0.96907595,
0.21700539,
8.35683673
],
[
-0.55432343,
1.08975484,
10.3373995
],
[
1.55393437,
2.8315938,
... | [
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_1010160514522689818343151 | 10101605145226898183431513559848634136989144751564644177443909567678805858894317597531578213592522872953846225678297985890764010545800004506942810014580913 | 2025-04-16T15:42:51 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -114,345.890182 | [
[
0.18782,
0.21765,
0.28038
],
[
1.03498,
0.13916,
-0.36907
],
[
0.50555,
-0.07164,
-0.21801
],
[
0.30735,
-0.04984,
-0.59377
],
[
0.04593,
0.4621,
0.6698
],
[
-0.54789,
0.23923,
-0.22902
],
[
-0.0907,
-0.06396,
... | [
[
-0.1662676376565927,
-0.06019605253475808,
0.04545744315706254
],
[
-0.06019605253475808,
-0.19522001169516048,
-0.09578852034888885
],
[
0.04545744315706254,
-0.09578852034888885,
-0.3305821001504368
]
] | true | null | null | null | null | null | 2.244124 | 0.98646 | null | CO_7505527824280519634443933 | 7505527824280519634443933507914441041781801946393559998658784864045338667322576572110950909615168894185525876215994147585101603331273514764472443656657693 | 8633768844644832278593385325378400005414875396390229812573295509369162099871663505238662625806274967401137824391243200162872448426351053908201919354551512 | [
[
13.482,
0,
0
],
[
-6.456068,
11.182237,
0
],
[
0,
1.239962,
18.104788
]
] | [
[
9.07430516,
6.05935658,
16.18039387
],
[
-4.39790376,
7.79587207,
5.44003617
],
[
2.34967933,
9.96915074,
16.18370705
],
[
-0.29911512,
2.62777121,
1.9174962
],
[
8.88421394,
0.95821929,
12.51897207
],
[
2.41889387,
4.06135528... | [
true,
true,
true
] | Ge18Sb18Te45 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
52,
32,
32,
32,
32,
32,
32,
52,
32,
52,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
51,
51,
51,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
... | 81 | 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/3528/MD_1833062707632126152463528.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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], "sub-config": "spc_hex", "hash": "1833062707632126152463528663644268874658489497539662541298359284453402049046387359673816135538780238189376492911875228133460742262582510363923115394402790", "id": "MD_1833062707632126152463528"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1012633463105413691373454 | 10126334631054136913734542286756899455078429445383901307022749903438936853334503501676909664199500242017269120456542221796415853909671524809044812302016552 | 2025-04-16T20:03:40 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -77,818.408866 | [
[
-0.15201,
0.2161,
-0.20785
],
[
-0.47366,
0.39971,
-0.37024
],
[
-0.07252,
1.42973,
-0.10114
],
[
-0.16285,
0.20169,
0.03375
],
[
0.03422,
-0.07896,
0.37447
],
[
0.62266,
0.15229,
0.01923
],
[
0.30718,
-0.50501... | [
[
-0.44440990318949214,
0.022936401806438,
-0.12586138451154602
],
[
0.022936401806438,
-0.3715576114709319,
0.03124574487878353
],
[
-0.12586138451154602,
0.03124574487878353,
-0.34242916828473996
]
] | true | null | null | null | null | null | 2.473486 | 0.678755 | null | CO_1295555246740176829780115 | 12955552467401768297801151413005601642902803550551404466711813244385499990900444437751972390540923421969441858190191555248647661087869120651952241167280549 | 8793899086053026978656826196117111947989427057151723776169427471902406762737495070704761563825823010073312898537987527118670628216598150416624823263186665 | [
[
9.477145,
0,
0
],
[
-4.655853,
8.064173,
0
],
[
2.435967,
0.21271,
31.548137
]
] | [
[
0.16199831,
2.80003354,
2.00807047
],
[
2.36548168,
5.46609773,
29.40100234
],
[
8.42497396,
3.97732458,
19.00415605
],
[
1.97747715,
5.51653835,
22.92552639
],
[
9.40516079,
1.48874166,
29.30276145
],
[
3.2314364,
6.85592802,... | [
true,
true,
true
] | Sb24Te36 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
52,
52,
51,
51,
51,
52,
51,
51,
51,
51,
52,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
... | 60 | 2 | 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/4285/MD_6270198133287809757984285.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1012819799499558785673356 | 10128197994995587856733565645569066770434204144920827117933286156188505016613418405070167618199841497809798897792855051434902548738682436936078166621371242 | 2025-04-16T17:32:46 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -246,422.035775 | [
[
0.04341,
-0.19573,
0.52941
],
[
-0.85799,
0.08037,
0.35782
],
[
0.33398,
-0.03262,
0.45066
],
[
0.6903,
-0.53524,
-0.19866
],
[
-0.2729,
-0.11633,
-0.19554
],
[
0.25628,
-0.07917,
-0.32503
],
[
0.21251,
0.76654... | [
[
0.683265111495207,
-0.014958086495735452,
-0.05134886604927856
],
[
-0.014958086495735452,
0.6705025800505402,
0.022712193918079323
],
[
-0.05134886604927856,
0.022712193918079323,
0.5754615239001774
]
] | true | null | null | null | null | null | 1.843628 | 0.687779 | null | CO_6975916295606558204209634 | 697591629560655820420963469037792821766571888551558093181760774504169537174638842550276570324225028465356753081304362488044796083567129133661504965444391 | 6398328642780631782855653304654572187249903385056762485450112830831228451103720866464879034415417204827200446239010139196877419851664683776382364598201732 | [
[
18.53144,
0,
0
],
[
0,
18.53144,
0
],
[
0,
0,
18.53144
]
] | [
[
0.48889645,
0.54706664,
2.85495365
],
[
17.50400137,
13.16649546,
5.5561334
],
[
13.48010302,
3.54793685,
16.58410069
],
[
10.90310244,
13.09420432,
0.08548553
],
[
14.48819483,
11.51830919,
5.04472125
],
[
6.01096907,
11.1159... | [
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_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/2931/MD_4415168539254758589942931.json | null | {"config-type": "iter_2", "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": "4415168539254758589942931451969303721115222292080397924978179195697049209994957843001071003049866381675010346314412424454152226742193272429914947749831800", "id": "MD_4415168539254758589942931"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1013026774720997076571538 | 10130267747209970765715387379457017179305281702104141919768905733715080834238759905879805507843537698432081024630863309106339670385287981575686084355155006 | 2025-04-16T16:32:15 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -257,237.090701 | [
[
-1.42663,
-0.34058,
-0.44944
],
[
0.77749,
0.0987,
-0.71563
],
[
0.44425,
0.43239,
0.0702
],
[
-0.77812,
-0.43264,
-0.5657
],
[
0.50671,
0.3474,
-0.21825
],
[
-0.20796,
-0.54945,
-0.06374
],
[
-0.37294,
0.00518... | [
[
0.9857074185486249,
0.045271355905968445,
0.08571865029283847
],
[
0.045271355905968445,
0.910861648078749,
-0.009849861728864852
],
[
0.08571865029283847,
-0.009849861728864852,
0.7774572236802667
]
] | true | null | null | null | null | null | 4.126618 | 1.133693 | null | CO_1639279848991500166343780 | 1639279848991500166343780496807997008735650284209758932493608060027778877895575037420680972147278573312156924179930117603360982659318691312311066488638909 | 11318146798064066628273524674050541055402146261301709349683156926709514789652685317317605346041110829137788360629632545318884556957223837100016282671955059 | [
[
18.3,
0,
0
],
[
0,
18.3,
0
],
[
0,
0,
18.3
]
] | [
[
13.386816,
9.7927509,
4.644723
],
[
13.4199207,
22.6566444,
12.7099905
],
[
3.6240771,
0.5095269,
-0.0820389
],
[
10.0352808,
8.9228055,
8.2170111
],
[
8.388537,
3.8690775,
6.3086505
],
[
14.4862068,
13.9270869,
5.4544797
... | [
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_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/0156/MD_6352484376044340676090156.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "disorder", "hash": "635248437604434067609015623060890549352218345879182734697206382522581778010191842151436918960043307897262912166286477599899010648944335502521095346736784", "id": "MD_6352484376044340676090156"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4467164940599876606658677 | 4467164940599876606658677613425942140736221130025685532248471482516257511618033665879813031194595132339567786498517364521487222526132367097576465872174912 | 2025-04-16T18:07:48 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -233,443.454989 | [
[
-0.55576,
-0.10343,
-0.62401
],
[
-0.29687,
-0.89712,
0.92664
],
[
-0.06853,
0.24261,
-0.04105
],
[
0.25942,
0.86543,
-0.05436
],
[
-0.05991,
-0.15013,
-0.14038
],
[
0.85621,
-0.55671,
0.40022
],
[
0.53716,
-0.... | [
[
-0.055741886217178495,
0.015575967611138719,
0.002554571254529327
],
[
0.015575967611138719,
-0.033521876700148716,
0.013067422298083973
],
[
0.002554571254529327,
0.013067422298083973,
-0.07223337555559164
]
] | true | null | null | null | null | null | 2.462764 | 0.686956 | null | CO_2302740255943455322309559 | 2302740255943455322309559341174346950912294751582240745902891073778706294211017599599281747446435940453946703012190737182183664742652003422069749347667589 | 395481486859022982711611229407117126945038330968471036117456001026657126097520454289258825161043438207544424396629394724893029008806610580710092075214818 | [
[
18.9,
0,
0
],
[
0,
18.9,
0
],
[
0,
0,
18.9
]
] | [
[
26.2184013,
1.7259102,
22.8967641
],
[
8.331309,
18.7730676,
12.5046747
],
[
18.9108297,
18.5186736,
4.6112787
],
[
13.2632451,
3.737853,
9.5168304
],
[
18.2298627,
9.8026362,
11.9024073
],
[
8.9008416,
21.4048359,
20.4217... | [
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_4447532894549238288001093 | 4447532894549238288001093364313603912603990251873973539057570478975307947581490770758174791091317846763879093714958012012728218157327534878390986614096875 | 2025-04-16T16:48:30 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -71,374.890509 | [
[
1.91278,
-0.18141,
0.69706
],
[
-0.76989,
0.78189,
0.02652
],
[
0.30034,
-0.13016,
-0.92334
],
[
-0.07918,
-0.33427,
0.39636
],
[
-0.52994,
0.20227,
0.15847
],
[
-0.38136,
-1.1655,
2.08296
],
[
0.82066,
0.26626... | [
[
0.36165940597253565,
0.01628002675561773,
0.014635811414831957
],
[
0.01628002675561773,
0.42286964181086467,
-0.019230029862530015
],
[
0.014635811414831957,
-0.019230029862530015,
0.40862416279815766
]
] | true | null | null | null | null | null | 4.483222 | 1.573369 | null | CO_6135993139757366079219585 | 6135993139757366079219585757827391503710844633766349457823085307392015902500540742922259550073616889536386116487016410104257201140135001363727566544054731 | 10055749613261513916395982228335390459792530052919800754578152291199658431624943347636363836985056611467408915719679696224286594191799441021221519180305669 | [
[
12.032052,
0,
0
],
[
0,
12,
0
],
[
0,
0,
12
]
] | [
[
2.76816608,
3.122436,
5.93496
],
[
9.20023637,
-0.280956,
9.219672
],
[
9.02335317,
8.949816,
0.070584
],
[
8.86371191,
6.005568,
8.791764
],
[
-0.06863082,
-0.001212,
0.07308
],
[
2.99642613,
0.143004,
2.907552
],
[
... | [
true,
true,
true
] | Ge4Sb18Te32 | Ge2Sb9Te16 | A16B9C2 | [
"Ge",
"Sb",
"Te"
] | [
0.07407407407407407,
0.3333333333333333,
0.5925925925925926
] | [
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,
... | 54 | 3 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/8354/MD_7583248193253721435988354.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4473132978071471156307837 | 4473132978071471156307837288764935430800506131048446530530168591969919498565630318631064683801449470828011464389785096334152156623471151425784800011140416 | 2025-04-16T18:16:02 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -2,287.52075 | [
[
-0.08806,
-0.35664,
-0.29423
],
[
-0.19957,
-0.6995,
-0.52197
],
[
0.0771,
0.48483,
0.16931
],
[
0.21053,
0.5713,
0.64689
]
] | [
[
0.005943353632343856,
-0.0002843425923794626,
0.00010251501691800244
],
[
-0.0002843425923794626,
0.006905773609353367,
0.0015153047803730271
],
[
0.00010251501691800244,
0.0015153047803730271,
0.006175870973746381
]
] | true | null | null | null | null | null | 0.895311 | 0.693405 | null | CO_8543318453947177375349687 | 8543318453947177375349687378555747812483890213628051123510586095134981982383410535181600344504003149088479616364123478351526239078503511596251937025473995 | 11219182538392603896139720292302875664136744391033159627825328808936184006986819149079869542961594632599792191543029168221681378689311837913504029975517161 | [
[
3.130769,
0,
0
],
[
0.230116,
4.737322,
0
],
[
0,
-0.040889,
9.270057
]
] | [
[
1.73420532,
2.70234406,
7.16250954
],
[
1.67756247,
2.45254641,
2.41937364
],
[
1.73689227,
4.60036392,
0.0713609
],
[
1.27941246,
-0.05853096,
4.2770189
]
] | [
true,
true,
true
] | Te4 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52,
52
] | 4 | 1 | 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/9507/MD_4550693431539005148429507.json | null | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "4550693431539005148429507274478752296624009834753963877142289873361871491159626216916772395158512604718058550427219877944126683003921686785736991205225302", "id": "MD_4550693431539005148429507"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4476039484811651176397964 | 4476039484811651176397964483047997260088521200795510390237817883282174935474184979465150100588820583386564713342366635320769759474444407483916464409439400 | 2025-04-16T20:32:44 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -115,154.491699 | [
[
0.02251,
-0.01753,
-0.62152
],
[
0.15447,
0.08926,
0.21013
],
[
0.01609,
-0.07731,
-0.78131
],
[
0.08465,
0.02838,
-0.08636
],
[
-0.02362,
-0.16064,
0.22394
],
[
-0.14071,
0.0459,
-0.10221
],
[
-0.18662,
0.1356... | [
[
-0.0950069740255646,
-0.003113464615696146,
-0.008011855086707214
],
[
-0.003113464615696146,
-0.09605469216858409,
0.006544192218946017
],
[
-0.008011855086707214,
0.006544192218946017,
-0.20309890261888552
]
] | true | null | null | null | null | null | 0.960814 | 0.403079 | null | CO_2323790594857836037269153 | 2323790594857836037269153698850843400575270176114223061511855759918246636874331318236504880898100891932196412210310516252691340955665279704248207570499078 | 8874534163850986732640325255086205993463203364405871377127754028308394454362873290198807914999127045965149980462227810887639999147920491234656268858072731 | [
[
8.667616,
0,
0
],
[
-4.333808,
7.506376,
0
],
[
0,
0,
42.288132
]
] | [
[
2.16689967,
1.25106517,
38.32712954
],
[
4.33381233,
2.50212283,
3.96100246
],
[
-0.00000433,
5.00425317,
38.32712954
],
[
4.33381233,
2.50212283,
10.13506973
],
[
-2.16689967,
6.25531083,
3.96100246
],
[
6.50070767,
1.2510651... | [
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,
52,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
51,
51,
52,
51,
51,
51,
51,
51,
51,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
32,
51,
52,
52,
... | 84 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_spc_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_hex",
"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/0512/MD_6833017999298962675160512.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "683301799929896267516051236814807644720990017798961280935293538531152424999143328536006861717775122615099718594716446691743820353277059558707142257144930", "id": "MD_6833017999298962675160512"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1013169978647145510961949 | 10131699786471455109619492174323530195788290264590328093003160939622020203698025666994067005180344827834855975019242470957641017016624192129175586794722420 | 2025-04-16T18:35:01 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -365,345.306081 | [
[
0.70742,
-0.22422,
-0.55331
],
[
-0.23287,
-0.72451,
0.24303
],
[
-0.05785,
0.72978,
0.08723
],
[
-0.70554,
-0.13135,
-1.12637
],
[
-0.18863,
-0.04014,
-0.46283
],
[
0.58962,
-0.1064,
-0.74635
],
[
0.13313,
-1.... | [
[
1.0376179174115463,
0.0018922379949720275,
-0.04355144876795457
],
[
0.0018922379949720275,
1.2560437187041165,
0.027246581447713386
],
[
-0.04355144876795457,
0.027246581447713386,
1.038330849446925
]
] | true | null | null | null | null | null | 2.59016 | 0.773389 | null | CO_1140025802080356088803539 | 11400258020803560888035391344970771235164602497214951417683255375819214042003679778296011283337198993278823689028164514153939513617482439658519973794824597 | 3233647599275705181232677422297629203461029118186873892064869727724471850187331199863612916170838010045402624863897866892919375520046622067594736354284630 | [
[
16.799791,
0,
0
],
[
0,
17.81886,
0
],
[
0,
0,
25.199639
]
] | [
[
1.97832659,
17.97669946,
10.96748768
],
[
0.05006338,
3.57232505,
8.74200677
],
[
1.88018221,
11.887995,
18.3653961
],
[
6.52460203,
6.26717816,
19.17969724
],
[
4.11749438,
15.08990159,
4.40182254
],
[
1.70539718,
6.45416928,... | [
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_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/1546/MD_6945704909576808517291546.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, 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": "6945704909576808517291546914875775043319310952447587553350444700878696837468192249779892324044926396400331933447936423035505381267761707747276581543749797", "id": "MD_6945704909576808517291546"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1013462383060766095523894 | 10134623830607660955238944493673204510926304499451068273163358589237168206189668512099463332150313084665684802218955528655002205257917982955560398964367395 | 2025-04-16T16:42:47 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,495.941859 | [
[
0.14879,
0.18819,
0.06153
],
[
0.42088,
0.04272,
-0.09503
],
[
-0.08856,
-0.08856,
-0.06741
],
[
0.62869,
0.81522,
1.30472
],
[
-0.19373,
0.37673,
0.08808
],
[
-0.02204,
-0.22955,
0.06363
],
[
-0.58777,
0.73955... | [
[
0.5583695375883362,
0.01267174176559722,
0.027393000025456256
],
[
0.01267174176559722,
0.7204517360868201,
0.0871752219171083
],
[
0.027393000025456256,
0.0871752219171083,
0.6026971191955779
]
] | true | null | null | null | null | null | 1.674044 | 0.686217 | null | CO_7318551016785623333838015 | 731855101678562333383801537037684554262281331887132024235728544414193638478593119778419786519896245198570920580434909934738725364501945057419212491733800 | 6658989772558616468540793238810407133591693761046202357414354233147155379601349294108890664386441246419843903472579620754368123697107657034655264528884873 | [
[
18,
0,
0
],
[
0,
18,
0
],
[
0,
0,
18
]
] | [
[
23.548878,
1.260576,
13.886082
],
[
10.456524,
6.588576,
7.445268
],
[
15.692418,
6.359922,
5.047236
],
[
17.178444,
15.771276,
9.884898
],
[
8.143182,
7.17066,
4.444812
],
[
5.368644,
13.096314,
16.977816
],
[
28.... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 3 | 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/9667/MD_1327114628570428270099667.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1013736872121635410496347 | 10137368721216354104963479884072834204014094924412233515583845281882298603913967415030401613462940844047833345776127947819770574951132863582785367061192637 | 2025-04-16T16:57:14 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -257,288.075781 | [
[
0.29987,
0.11671,
0.2389
],
[
0.05761,
0.33339,
0.25292
],
[
-0.0361,
-0.68704,
-0.06107
],
[
-0.12768,
0.41439,
-0.03261
],
[
-0.02341,
-0.06533,
0.35478
],
[
-0.60053,
0.02428,
0.01203
],
[
0.36054,
-0.50685,... | [
[
0.5128907643087272,
-0.015451005181438562,
0.005242954454947326
],
[
-0.015451005181438562,
0.46921772843033677,
-0.0074744532917325485
],
[
0.005242954454947326,
-0.0074744532917325485,
0.5160846566572842
]
] | true | null | null | null | null | null | 1.096979 | 0.454179 | null | CO_9208438008984907348678991 | 9208438008984907348678991672530435779995083386912291378562793678514777578726643294190283907984586833439607601777339615588425038001693777899541040421919819 | 10925037193674489750693562678289879908698625759116742139414744213573243137527183648211292602205569036343387133893652011639882186733260817844299892953947084 | [
[
18,
0,
0
],
[
0,
18,
0
],
[
0,
0,
18
]
] | [
[
5.80653,
12.956004,
-6.194826
],
[
6.556626,
7.847874,
4.55004
],
[
4.3182,
6.77232,
1.60695
],
[
18.411678,
10.795698,
5.058378
],
[
5.346,
3.032676,
-2.53323
],
[
21.047796,
17.521434,
13.711662
],
[
5.222628,
... | [
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_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/0156/MD_6352484376044340676090156.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "disorder", "hash": "635248437604434067609015623060890549352218345879182734697206382522581778010191842151436918960043307897262912166286477599899010648944335502521095346736784", "id": "MD_6352484376044340676090156"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1013812995045378576070971 | 10138129950453785760709712578038935551606340870604540263995716456695447289277083463162130655088411472061697506412408717311822937268039788731804681877899342 | 2025-04-16T21:21:56 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -162,434.928788 | [
[
0.01084,
0.37288,
-0.2956
],
[
-0.02761,
0.46197,
0.47992
],
[
-1.12759,
-1.82741,
-0.62346
],
[
-0.09927,
0.64475,
-0.26691
],
[
0.04448,
1.29139,
0.0008
],
[
0.75052,
0.08105,
0.31612
],
[
0.64463,
0.04378,
... | [
[
-0.28778658167280735,
0.04848294700060256,
0.11022533563819907
],
[
0.04848294700060256,
-0.20744302555258387,
0.04957629548275451
],
[
0.11022533563819907,
0.04957629548275451,
-0.21342710949652752
]
] | true | null | null | null | null | null | 9.540455 | 2.246182 | null | CO_1298993020975959656369818 | 12989930209759596563698187549671739042104486848434980071018291626799698579659422128350107131230901031512415676005726924576382541467490806905761239838767809 | 6521148692315878036535368242608004508351799976340862135116834298842673927798537262865070830606402804139458749838459668126095447577316375430641929457304438 | [
[
12.372803,
0,
0
],
[
0,
11.895356,
0
],
[
-0.53019,
0,
12.297988
]
] | [
[
1.27402026,
4.53125038,
4.7034024
],
[
1.52993225,
7.41425644,
1.39798608
],
[
9.37427819,
3.12116298,
-0.065991
],
[
10.36798909,
4.59828071,
7.7375866
],
[
10.38319594,
1.44245466,
10.71052681
],
[
2.68373394,
2.87165789,
... | [
true,
true,
true
] | Ge64 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 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/5055/MD_1406383406495818635985055.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1014728099642291640200880 | 10147280996422916402008802903380586025897261873572174936881611844364994465267500445882503643901707403896755838594617594081552451357002052805076089797074613 | 2025-04-17T17:45:49 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -60,422.50496 | [
[
-0.0164,
-0.00987,
0.02921
],
[
0.05964,
0.01373,
-0.00973
],
[
0.02228,
0.00808,
0.1877
],
[
-0.02415,
0.0277,
-0.00157
],
[
-0.05781,
0.03777,
-0.12323
],
[
0.04304,
-0.04606,
-0.01435
],
[
0.00276,
0.0003,
... | [
[
-0.0027898892419989736,
-0.0016961583852844696,
-0.00022478145992893986
],
[
-0.0016961583852844696,
-0.018694141195751173,
-0.0022054684594840696
],
[
-0.00022478145992893986,
-0.0022054684594840696,
-0.00518495166682732
]
] | true | null | null | null | null | null | 0.18919 | 0.078582 | null | CO_1825573095627075862814647 | 1825573095627075862814647049465817332048094135922870841395163180972574510642192902072955987370854500155508236142210930413212879041780616171485385935996183 | 6955919978193107082313721805511257066623111459624794614604173500200705125830532664342124042051878961434336950987577135543410984148158085502084872763104466 | [
[
6.142964,
0,
0
],
[
-0.038322,
6.196284,
0
],
[
-0.346333,
-0.690232,
37.13633
]
] | [
[
2.97289019,
2.20463405,
33.90327825
],
[
3.19583903,
2.33150613,
27.64829478
],
[
3.02726688,
2.51249338,
21.6935214
],
[
3.190654,
2.86885248,
3.16286409
],
[
-0.25621263,
2.67651949,
30.65945696
],
[
-0.04831586,
5.65799682,... | [
true,
true,
true
] | Ge9Sb10Te24 | Ge9Sb10Te24 | A24B10C9 | [
"Ge",
"Sb",
"Te"
] | [
0.20930232558139536,
0.23255813953488372,
0.5581395348837209
] | [
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
] | 43 | 3 | 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/2473/MD_2770670933030009324252473.json | null | {"config-type": "cryst", "masses": [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], "sub-config": "MP", "hash": "2770670933030009324252473676172679754149270374994487913051587655208332935648272999468544244854285926725767566139716284095621847472385358212396504124844739", "id": "MD_2770670933030009324252473"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1014926424825747996823636 | 10149264248257479968236364649402627781916935006968928905804581691930524447063392970957066096348216698070570864129124754249877840643627310969614961881399769 | 2025-04-16T18:20:07 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -284,687.302657 | [
[
0.05027,
-0.09819,
0.36369
],
[
0.33128,
-0.34076,
0.02351
],
[
0.14049,
0.62812,
-0.06473
],
[
0.06799,
0.15986,
0.37349
],
[
-0.10716,
0.03428,
0.30493
],
[
0.01991,
0.0269,
-0.26443
],
[
-0.06058,
0.67261,
... | [
[
0.09362537450294939,
-0.04460740880685864,
0.06674805104966515
],
[
-0.04460740880685864,
0.17340073134550396,
0.046138474159822015
],
[
0.06674805104966515,
0.046138474159822015,
0.24912293108572592
]
] | true | null | null | null | null | null | 1.178939 | 0.527786 | null | CO_1312430996180681335762621 | 13124309961806813357626212234819112678516368377579447634196228763510015387343416592153834074307090860557197182040651646541109271726289604113895496893678884 | 3476603886368164518297860984622275689733690416355475273408532131506084235621238722266775098300993903055028011786830440965933185294773561965011841619133856 | [
[
18.3,
0,
0
],
[
0,
18.3,
0
],
[
0,
0,
18.3
]
] | [
[
16.9922088,
34.7217795,
-5.9567049
],
[
28.0780926,
30.1282233,
19.6425429
],
[
-6.892512,
5.4882981,
-6.0137826
],
[
15.1579632,
5.5194081,
32.5677414
],
[
12.8298006,
4.4002167,
-4.0760322
],
[
12.2733891,
15.5531151,
38... | [
true,
true,
true
] | Ge54Sb36Te108 | 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,
... | 198 | 3 | 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/0656/MD_1159896415082430456140656.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1014925930486991072721347 | 10149259304869910727213470864784040032082165238352965481589982768733250115311876600571827643614877441140873425079916170354624761414379646296204788451160422 | 2025-04-16T20:22:27 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -335,935.707085 | [
[
-0.05397,
-0.0754,
-0.0127
],
[
-0.37997,
-0.17916,
-0.17509
],
[
0.2533,
-0.12829,
-0.13227
],
[
-0.46271,
-0.47476,
-0.21002
],
[
-0.06654,
0.9253,
-0.45101
],
[
0.0927,
0.01745,
-0.20858
],
[
0.05377,
-0.102... | [
[
0.1709042881930417,
0.015783866777031738,
-0.029218693781437297
],
[
0.015783866777031738,
0.24502256654758117,
-0.004030448101321668
],
[
-0.029218693781437297,
-0.004030448101321668,
0.2235113170278827
]
] | true | null | null | null | null | null | 1.739725 | 0.584469 | null | CO_7221292325090267370291371 | 7221292325090267370291371681189806388045690346108324283798887041003731352736617600951805546446633577113425862008888802793189668416528252493675226198111965 | 12490881027645435895499735906748684198231294860203781925008772175043689094285042597829145426311371492812663986783167178549172262653043118724521876808988805 | [
[
18.03,
0,
0
],
[
-0.045825,
18.029942,
0
],
[
0.091496,
0.000233,
18.029768
]
] | [
[
-0.00726934,
0.06124819,
0.03714132
],
[
-0.01930805,
3.07928424,
3.14141663
],
[
2.91333222,
-0.09039867,
3.0581191
],
[
3.19667761,
3.05448979,
0.09692803
],
[
0.01794001,
-0.28767815,
6.16942601
],
[
0.02838949,
3.18229353,... | [
true,
true,
true
] | Ge108Te108 | 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,
... | 216 | 2 | 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/3245/MD_1083658236161514612843245.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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], "sub-config": "spc_rs", "hash": "10836582361615146128432455081617435566716339810571091015443831947106675851004488784423763836055619067254675954272729079464389889697641368168739113561436938", "id": "MD_1083658236161514612843245"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1051045351977517938266238 | 10510453519775179382662386047815385902841218023400258565364741053820989467135231355621454635358437262349589249380104408641295950367467388909044086342540201 | 2025-04-16T15:43:52 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -253,042.320682 | [
[
0.03052,
-0.2747,
-0.15731
],
[
0.06482,
-0.03909,
0.38561
],
[
0.39875,
-0.41165,
-0.94327
],
[
0.25741,
0.01089,
-0.03034
],
[
-0.48048,
-0.03981,
-0.35821
],
[
-0.64913,
-0.08546,
0.07283
],
[
0.50845,
-0.07... | [
[
0.5178951979499751,
-0.01006995905711132,
0.0046696093326781705
],
[
-0.01006995905711132,
0.5293016723745686,
0.044596879198855355
],
[
0.0046696093326781705,
0.044596879198855355,
0.4932208789859893
]
] | true | null | null | null | null | null | 2.306961 | 0.902423 | null | CO_1809611440000788180917931 | 1809611440000788180917931005831050636824283235299843385947982239787107020720586014868384601583446308550109976766952619675799262011335278452664215404256358 | 12363520401896948831066181281576545493233694396559634655662794965259992860078776244668016459275395454242287261917127179964264893182313555984964632172467091 | [
[
17.021766,
0,
0
],
[
0,
14.741276,
0
],
[
0,
0,
20.957578
]
] | [
[
2.59534271,
1.23921063,
2.13545145
],
[
2.74540659,
3.6994264,
19.71600916
],
[
4.93765686,
2.64384785,
16.52079586
],
[
4.77622243,
7.46804835,
19.67180963
],
[
2.75243658,
6.30662744,
16.24260497
],
[
2.6764344,
8.87430712,
... | [
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_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/3192/MD_1231133561391289073953192.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1051066802327506062281282 | 10510668023275060622812827669451139013435131582268389738045969653294810187277634318965426849753945235479611990062085314400507258035525589413334358950761959 | 2025-04-16T18:44:03 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -77,822.962904 | [
[
0.76617,
0.26081,
0.68229
],
[
-0.53553,
1.12986,
0.24662
],
[
-0.33432,
0.18083,
-0.41803
],
[
-0.56726,
0.18315,
1.11738
],
[
-0.48042,
-0.55671,
0.01707
],
[
-0.46212,
0.654,
-0.03726
],
[
1.51149,
0.57528,
... | [
[
-0.010542585197504385,
-0.0008612502185469238,
0.02385886899160535
],
[
-0.0008612502185469238,
0.24913799683503215,
0.23076563414797052
],
[
0.02385886899160535,
0.23076563414797052,
0.07351269999663998
]
] | true | null | null | null | null | null | 4.128237 | 1.153623 | null | CO_7882229162640854169376905 | 7882229162640854169376905067734923415555201599030852047782136374181806203801571567861279687467861711025257430073686745145146217524246052792400512728860203 | 6214189233013446185229845903600152130840462476143857884894599513667799021721961890066423715368457205822803972515578251160648215164734577536187265730664957 | [
[
8.680667,
0,
0
],
[
-4.263578,
7.384734,
0
],
[
0,
-2.276087,
31.666088
]
] | [
[
-0.07390565,
-0.87133889,
12.46155561
],
[
-2.18785345,
2.24525089,
19.23784511
],
[
-2.07765696,
5.51669413,
8.3377443
],
[
4.21107578,
-1.48831977,
19.26780123
],
[
4.50882194,
3.17367189,
23.08334317
],
[
-2.01716421,
6.003... | [
true,
true,
true
] | Sb24Te36 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
52,
51,
51,
51,
51,
51,
52,
52,
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,
51,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
51,
52,
... | 60 | 2 | 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/4285/MD_6270198133287809757984285.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1050712380676090592706012 | 10507123806760905927060124642729892528874749234298987397932634199926243660825798383347069609275777308115679801513734957055115980241406757362995208479356531 | 2025-04-16T17:45:49 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -268,633.640108 | [
[
-0.96054,
0.38878,
0.19847
],
[
0.12384,
-0.13035,
0.30677
],
[
-0.04513,
-0.37511,
-0.73924
],
[
0.72472,
-0.10186,
0.30807
],
[
0.94224,
0.44004,
0.00036
],
[
-0.45307,
0.22883,
0.12689
],
[
0.62527,
-0.08804... | [
[
0.7278619000225831,
0.08395352738512628,
0.04541870688977706
],
[
0.08395352738512628,
0.6108079371322095,
0.0671495223591335
],
[
0.04541870688977706,
0.0671495223591335,
0.6937371003805671
]
] | true | null | null | null | null | null | 2.942064 | 0.911123 | null | CO_3948982938916074886046575 | 3948982938916074886046575380916191570112173748614021642746175796075165275458886490919405764756681795222974040961847493038908539836965292276523227743962623 | 1209716049371762764923576662111546929236491614568836933003871524638804234705721769279949660578147401666257433408032291673253166770165910705064609601397871 | [
[
18.559751,
0,
0
],
[
0,
18.559751,
0
],
[
0,
0,
18.559751
]
] | [
[
10.68369795,
3.85391374,
12.57410138
],
[
2.43162434,
5.9270936,
12.07209724
],
[
0.94008851,
14.36459768,
0.66445765
],
[
10.7664002,
11.92009288,
2.70378453
],
[
16.58029788,
2.25892585,
3.32163864
],
[
3.71646022,
11.993292... | [
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_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/5951/MD_6737954392364069773385951.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "6737954392364069773385951954607086425013770616596762815968685589487738898482423415363332418185326086167895040698460081167126587386962517295690169494338852", "id": "MD_6737954392364069773385951"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1050701872275592994673525 | 10507018722755929946735254331508084164879419367984277048680744591833467582070632368700074757904058065567512777881710443503983657806322369073577720723665951 | 2025-04-16T18:03:02 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -313,630.991085 | [
[
-0.02775,
-0.19761,
-0.35225
],
[
0.44217,
-0.67127,
-0.58904
],
[
-0.4028,
0.05388,
0.43103
],
[
0.48988,
0.15763,
0.16189
],
[
0.28723,
0.15374,
0.33389
],
[
-0.38796,
0.27096,
0.15396
],
[
-0.6329,
0.27386,
... | [
[
0.273344213283557,
-0.010626929598037828,
-0.054268296323906534
],
[
-0.010626929598037828,
0.33250145628201316,
0.02769998409240649
],
[
-0.054268296323906534,
0.02769998409240649,
0.32972620610216047
]
] | true | null | null | null | null | null | 3.383316 | 0.884703 | null | CO_6356822127880039298789169 | 6356822127880039298789169666234098850746985780868302972436992075189908431157143524051354975016787781117928511880077577990379098644530535725943605658472115 | 2079933176332725084836450316545519758356216551369239034046083260672817442090063989323094736378303008703081423431721364421364913222018611837678865084929068 | [
[
19.352535,
0,
0
],
[
0,
19.352535,
0
],
[
0,
0,
19.352535
]
] | [
[
11.29429425,
8.14000521,
1.75908737
],
[
18.20640047,
15.75679529,
5.54461739
],
[
9.7369377,
2.63835045,
10.32809958
],
[
12.93010597,
5.06558409,
5.26568931
],
[
6.30573324,
14.00659073,
9.83323591
],
[
6.03251415,
8.2775630... | [
true,
true,
true
] | Ge80Sb20Te110 | Ge8Sb2Te11 | A11B8C2 | [
"Ge",
"Sb",
"Te"
] | [
0.38095238095238093,
0.09523809523809523,
0.5238095238095238
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 210 | 3 | 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/7040/MD_5694535969777361616347040.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "domain_iter", "hash": "5694535969777361616347040098306965246914753872612070304244017369625484546305046689619971447963246681533418622780206461991507162467014034198573600084355366", "id": "MD_5694535969777361616347040"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1050526013561851340724969 | 10505260135618513407249691402144090533167452803322087603628636980050400769047923842571580304400352864814454476715200683373860378989505806276252403227415709 | 2025-04-16T16:10:41 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -4,919.339719 | [
[
1.90275,
-0.00001,
-0.00001
],
[
-1.90275,
0.00001,
0.00001
]
] | [
[
-0.03206769164793863,
0,
0
],
[
0,
0.000018699089360872317,
0
],
[
0,
0,
0.000018699089360872317
]
] | true | null | null | null | null | null | 1.90275 | 1.90275 | null | CO_1293223523641374282284473 | 12932235236413742822844730291067138668101575327059143677147837319523861517102873983460970289123424027559507810328553861383527938391038383842538409126508080 | 4726678815298965545771731097019221573357914931995405325485598694881508923073663844162461101613408899384322683556852064488110182825627440583009768026119362 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
8.65,
10,
10
],
[
11.35,
10,
10
]
] | [
true,
true,
true
] | GeSb | GeSb | AB | [
"Ge",
"Sb"
] | [
0.5,
0.5
] | [
32,
51
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/9065/MD_2476909026557004540199065.json | null | {"config-type": "dimer", "masses": [72.63, 121.76], "sub-config": "dimer", "hash": "2476909026557004540199065918619711435370016570595460498664850021951465726236656764379458641489718363378303496598795948492948614158804944841913182154056778", "id": "MD_2476909026557004540199065"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1014241217108834556962959 | 10142412171088345569629594830751725607750763360090752365151997233116586235115886631723381257894759665156977671675338959111151575591214043479467992895159405 | 2025-04-16T18:29:07 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -28,787.306949 | [
[
-0.32726,
-0.25127,
-0.47728
],
[
0.08272,
-0.44097,
0.49946
],
[
-0.38659,
-0.1476,
0.42813
],
[
-0.334,
0.0611,
0.67144
],
[
-0.83404,
1.56111,
3.79197
],
[
-0.8319,
-0.3375,
-1.09067
],
[
0.6994,
0.17284,
... | [
[
0.14702701376696392,
0.017103359482715293,
0.015625889929808824
],
[
0.017103359482715293,
0.09202251170572325,
0.02854735081466964
],
[
0.015625889929808824,
0.02854735081466964,
0.08407264090048773
]
] | true | null | null | null | null | null | 4.184701 | 1.373119 | null | CO_8278127509804724389342526 | 8278127509804724389342526010157246764071218276120579252016997283869757989957885969365122252048200600633747799303513884388405631047654043234545037634979772 | 6402329716095618703222385425196055724330611341313743725502127990920653877862335330216401137151360340664038944086346277855368465709228385130277593547717593 | [
[
4.167331,
0,
0
],
[
-2.186276,
3.686856,
0
],
[
0,
0,
41.753292
]
] | [
[
0.11438177,
-0.25181595,
0.04204557
],
[
1.84129984,
1.28719204,
13.7619268
],
[
-0.00900889,
2.49559596,
27.6736644
],
[
0.12572682,
-0.04321733,
17.64364685
],
[
-0.07537717,
-0.09341387,
23.81457464
],
[
2.19470974,
1.24401... | [
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_1051353068550351482158044 | 10513530685503514821580444920387031456173519543785948868262657548513573110813488004393832937505228656845607496500451087483314481709422347463224712096993566 | 2025-04-16T20:41:36 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -284,648.235914 | [
[
-0.03755,
-0.22068,
0.73586
],
[
-0.00647,
0.20353,
0.04192
],
[
-0.82981,
0.49766,
0.3084
],
[
0.41956,
0.33788,
-0.03304
],
[
-0.88625,
-0.23287,
-0.28557
],
[
-0.74163,
0.37422,
0.15287
],
[
-0.74193,
0.9456... | [
[
0.5031714777309545,
0.01815921273254088,
0.006213958483804921
],
[
0.01815921273254088,
0.4117973593619726,
-0.004741603895618205
],
[
0.006213958483804921,
-0.004741603895618205,
0.4535163192443575
]
] | true | null | null | null | null | null | 2.522879 | 0.876705 | null | CO_1631610124262556035500227 | 1631610124262556035500227740223089167602826559049468284585184293388775268090764625570753621226476177407469934458551012413158871249137590418688851641932515 | 2819430446125609232890485483297910674612644893639796117490217224293819146210989063780257636881760837225043405486320806049139027088630371639439014236415940 | [
[
18.808823,
0,
0
],
[
0,
18.808823,
0
],
[
0,
0,
18.808823
]
] | [
[
5.85768817,
5.13819427,
10.33759244
],
[
8.38305479,
5.32169314,
0.15904741
],
[
9.09382141,
18.16110356,
15.2225071
],
[
0.6879327,
0.7320582,
16.91689992
],
[
16.37080455,
10.04690208,
17.20450563
],
[
4.53388559,
13.5565908... | [
true,
true,
true
] | Ge54Sb36Te108 | 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,
... | 198 | 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/6876/MD_4901330653301174584716876.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, 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": "4901330653301174584716876250297410528261383035577513811507811264801248247232151437022353482143351260742826565911326024023707062970126822831790815761718062", "id": "MD_4901330653301174584716876"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1051398175018282847678722 | 10513981750182828476787223319095054063658022669907456109882320372794848248676755433522167078760595721468957085409661463342183350138074564316764907855909455 | 2025-04-16T17:29:43 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -2,287.022577 | [
[
0.06639,
-2.43302,
2.33838
],
[
-0.41284,
0.23414,
-0.16522
],
[
-0.05358,
2.50644,
-2.43754
],
[
0.40003,
-0.30756,
0.26439
]
] | [
[
0.007376337566789446,
-0.005044162478048436,
-0.007006100639464206
],
[
-0.005044162478048436,
0.03382221789888768,
-0.036596475018763515
],
[
-0.007006100639464206,
-0.036596475018763515,
0.029898921409070744
]
] | true | null | null | null | null | null | 3.496672 | 1.986023 | null | CO_8282910730268891116643446 | 8282910730268891116643446073611899980655855189299218807092099279950611085039988917714434635886827689982178976261419723899160826248798465131544094275392565 | 1160910969341394376489639730180060436841771918020513090584834846928175916480062596341809218849498635303504667374101893866630573640695931838271191271924829 | [
[
3.107127,
0,
0
],
[
0,
5.247562,
0
],
[
0,
0.590035,
8.53146
]
] | [
[
0.657611,
4.27327501,
0.96152114
],
[
2.56771732,
3.71347013,
5.26746844
],
[
0.61182748,
1.47664199,
7.80722436
],
[
1.86504055,
1.9251429,
3.25053745
]
] | [
true,
true,
true
] | Te4 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52,
52
] | 4 | 1 | 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/9507/MD_4550693431539005148429507.json | null | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "4550693431539005148429507274478752296624009834753963877142289873361871491159626216916772395158512604718058550427219877944126683003921686785736991205225302", "id": "MD_4550693431539005148429507"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4476049141327303986636612 | 4476049141327303986636612460591856820025550486441156897968561805592422017357595417963524720944703074625530959456748139090265702236601136669255452431975017 | 2025-04-16T16:49:30 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -12,442.067161 | [
[
-0.01243,
0.43448,
0.01113
],
[
-0.02546,
-0.14988,
-0.02416
],
[
0.00277,
0.16769,
-0.37268
],
[
0.39898,
-0.06391,
0.02919
],
[
-0.06992,
0.17559,
0.66571
],
[
-0.07836,
-0.23362,
-0.35367
],
[
0.47534,
0.306... | [
[
0.015875682638902936,
0.012520697103049183,
-0.008749407518180704
],
[
0.012520697103049183,
0.020805751067049235,
0.0016878517912559245
],
[
-0.008749407518180704,
0.0016878517912559245,
0.000640452689555519
]
] | true | null | null | null | null | null | 0.976921 | 0.513799 | null | CO_4641088934643800556512346 | 4641088934643800556512346476435564308945249489698534177466178003796559424650347380018887621707817428796403575734219152555859220032885615755341634876694055 | 6054298478039296608102706175767995825126219100124732600327663247273059597943859566481622324701472157704430493958217156112350403677398404325076419544510367 | [
[
6.008576,
0,
0
],
[
-0.315744,
5.98067,
0
],
[
0.14367,
0.007585,
6.08784
]
] | [
[
-0.11238482,
-0.12668248,
0.01925584
],
[
-0.05691632,
2.9358457,
2.94297752
],
[
2.77985404,
-0.06779521,
3.22706049
],
[
2.66600163,
3.20734702,
-0.04046587
],
[
3.02651993,
0.09114439,
-0.15922746
],
[
2.91761573,
3.1161622... | [
true,
true,
true
] | Ge4Te4 | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
32,
32,
32,
52,
52,
52,
52
] | 8 | 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/6869/MD_1123039332169560393916869.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "11230393321695603939168697768572402501124625579504120820050611108749100351200191251274087557514955466600433437757033783779276496912690697093761920770232754", "id": "MD_1123039332169560393916869"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4478029259767586943400840 | 4478029259767586943400840131663740109717029714362754163639073666866262084774885336424155134194717785394907935783818568903770285613926849730855561322385839 | 2025-04-16T16:10:41 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -268,651.042789 | [
[
-0.23481,
-0.13608,
0.2722
],
[
0.17972,
0.40696,
-0.27021
],
[
0.56762,
0.36059,
-0.06646
],
[
-0.25453,
-0.50311,
-0.61454
],
[
1.94711,
-0.79112,
0.28033
],
[
0.36443,
-0.07996,
-0.42521
],
[
0.27667,
-0.135... | [
[
0.5513134923915001,
0.04195295776189318,
0.013230570401031443
],
[
0.04195295776189318,
0.6097754683754107,
-0.03792611646158468
],
[
0.013230570401031443,
-0.03792611646158468,
0.5639047750591532
]
] | true | null | null | null | null | null | 2.370504 | 0.740827 | null | CO_8171620888199571756350639 | 8171620888199571756350639470796628328447098096322541414137990950079574019844654628338896490354014327330907284434146706749834301300173343398260879615103212 | 10003600286033315580484265520915848403420013242999344106000923187691200509584546032387027449289117176803597240643402626937411563685022662105998784780220128 | [
[
18.326759,
0,
0
],
[
0,
18.326759,
0
],
[
0,
0,
18.326759
]
] | [
[
0.75115887,
2.09242106,
11.06760307
],
[
15.30069953,
3.54118801,
5.5448709
],
[
10.10440359,
1.39596756,
14.61630505
],
[
7.9914749,
8.54758207,
6.15212806
],
[
10.33460601,
3.87660435,
4.97098676
],
[
16.17079907,
5.39231895... | [
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_4502683186708697926719172 | 4502683186708697926719172443548477332113095688834912843644287204883840338317858450418136543934256629397665485404757545049344775250179969915592427739836881 | 2025-04-16T19:01:02 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -328,649.230682 | [
[
0.24214,
1.10546,
0.29756
],
[
-0.17119,
0.16605,
-0.40525
],
[
-0.52324,
0.32433,
-0.10617
],
[
0.24712,
-0.22865,
-0.12483
],
[
-0.70167,
0.01208,
-0.08177
],
[
0.10803,
-0.51561,
0.58456
],
[
0.15181,
0.7350... | [
[
1.1217019826893353,
-0.03222709684692986,
0.06123165853043201
],
[
-0.03222709684692986,
1.2275098627980348,
0.04235282065857759
],
[
0.06123165853043201,
0.04235282065857759,
1.113797041978398
]
] | true | null | null | null | null | null | 2.331079 | 0.817684 | null | CO_7176776621273524469234557 | 7176776621273524469234557577081903200309968408659349394842697259252902306058697052068733092498548858923191406648869108908846594950544498430987345271755956 | 4997608771001512233062201393635893158234391717684688277115368608766776605031497210155140909937954828471402344584804390046555486462129348326248482982018793 | [
[
16.742358,
0,
0
],
[
0,
14.499316,
0
],
[
0,
0,
30.757692
]
] | [
[
1.6215476,
3.25699585,
5.27371387
],
[
1.40093355,
0.68227981,
11.83620579
],
[
16.39289476,
2.42725799,
29.2030137
],
[
15.13649799,
9.41553683,
8.82631957
],
[
2.07114688,
13.1575928,
8.63620628
],
[
16.24020446,
10.18849536... | [
true,
true,
true
] | Ge20Sb82Te144 | Ge10Sb41Te72 | A72B41C10 | [
"Ge",
"Sb",
"Te"
] | [
0.08130081300813008,
0.3333333333333333,
0.5853658536585366
] | [
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,
... | 246 | 3 | 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/4708/MD_5809022839686883334734708.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4504515050052316963302719 | 4504515050052316963302719826969448300644192217891709729063492385998760753080443304801032171679226656272224783188834296151126765823697788389908593201245709 | 2025-04-16T18:41:33 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -162,434.548093 | [
[
0.9333,
1.96384,
-1.57389
],
[
-2.548,
3.20339,
3.23335
],
[
-0.90124,
-1.06454,
0.72841
],
[
0.88882,
-0.7971,
4.13715
],
[
-2.7652,
-2.40271,
-3.31342
],
[
-0.01107,
0.71878,
0.60212
],
[
-0.52421,
-1.39094,
... | [
[
-0.0525593740593868,
0.0489543537175998,
0.0825720577204178
],
[
0.0489543537175998,
0.008751193594594342,
0.11902915171130996
],
[
0.0825720577204178,
0.11902915171130996,
0.022136196704818974
]
] | true | null | null | null | null | null | 6.592407 | 2.710682 | null | CO_5441402975084414161693165 | 544140297508441416169316541764061357433213414031257319521482037593989304275264054532727421327313912510203954159213654263128252331038721993361041511401615 | 3782201703121435345544182946458283699973027902358511866123197044973534074999828569195102368905470652911543726610845686065375923172999163645117876685497757 | [
[
12.235862,
0,
0
],
[
0,
11.728329,
0
],
[
0,
-0.483901,
11.718342
]
] | [
[
-0.06590235,
8.48847861,
3.12801219
],
[
3.09115805,
-0.28957325,
2.66155186
],
[
3.2749407,
-0.0809176,
8.65213235
],
[
0.05552634,
2.88965604,
2.60853808
],
[
9.28964997,
8.65197947,
6.05547667
],
[
-0.09334739,
5.66504307,
... | [
true,
true,
true
] | Ge64 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 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/5055/MD_1406383406495818635985055.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4524446526141060433562495 | 4524446526141060433562495651661152990652924247844030337976774122833478015506204475528351996754829710855789526369040647836257205451731219481777512230358992 | 2025-04-16T20:04:51 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,510.261236 | [
[
-0.24491,
-0.85332,
0.29857
],
[
0.36175,
-0.48629,
0.30739
],
[
-0.04346,
-0.33497,
0.20107
],
[
0.06738,
0.03547,
-0.26151
],
[
-0.2253,
0.76675,
-0.41121
],
[
0.1087,
0.12892,
0.35296
],
[
0.23703,
-0.37366,... | [
[
0.400687654956607,
0.021588651791687233,
-0.01824889814989141
],
[
0.021588651791687233,
0.45026573432470557,
0.034355272203337416
],
[
-0.01824889814989141,
0.034355272203337416,
0.48517775176226174
]
] | true | null | null | null | null | null | 1.494863 | 0.632184 | null | CO_5537320083966451314744457 | 5537320083966451314744457806799486071271025144021540335644797311474135742022210017328845266191213955162664457423305493846337644257898653817383797524276065 | 1702683437198474755451295563897312526107434401394153225636494398886001869548308418419101748287461063390891440959084287380253260679593620322830093802728265 | [
[
18.313034,
0,
0
],
[
0,
18.313034,
0
],
[
0,
0,
18.313034
]
] | [
[
2.92250384,
4.44860222,
13.89290855
],
[
7.26527504,
14.09059775,
7.85685929
],
[
9.04381859,
14.8689017,
14.45590615
],
[
6.89035229,
6.29056381,
6.82865568
],
[
5.88584575,
4.58574853,
15.7868059
],
[
12.66069774,
16.7918984... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 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/5102/MD_1200346115868161972425102.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4493112929084353422939182 | 4493112929084353422939182730012944989629392687878685983879054883836480093833661511157853680299029687794317104059979756274256841126316323340385916219285116 | 2025-04-16T21:04:12 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,110.567017 | [
[
0.1396,
0.07424,
0.051
],
[
-0.1396,
-0.07424,
-0.051
]
] | [
[
0.006722722138481994,
-0.001948283641258792,
-0.0013386617876278112
],
[
-0.001948283641258792,
0.009351210386347036,
-0.0007117036768410579
],
[
-0.0013386617876278112,
-0.0007117036768410579,
0.00989805526664674
]
] | true | null | null | null | null | null | 0.166135 | 0.166135 | null | CO_8730856042170466480096779 | 8730856042170466480096779100635272093331029851137461093770243160892326486347186449697371055223269299645559149686399461501996923422777654974615746725247030 | 4110672701301662870777398424611815201365127205484537795604521831334576688068184838256694210094518645017639901997356101887425795898349319355760110344917555 | [
[
4.33,
0,
0
],
[
2.421305,
3.589733,
0
],
[
2.421305,
1.287431,
3.350926
]
] | [
[
0,
0,
0
],
[
4.86148139,
2.58490051,
1.77599078
]
] | [
true,
true,
true
] | GeTe | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5173/MD_6240288368831179278655173.json | null | {"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4494867297311222777470667 | 4494867297311222777470667855972758850881297761151501428483101757398270803480664588880456067610867644690328420871153131226302073921312822782509867961352521 | 2025-04-16T20:03:40 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -313,598.640925 | [
[
1.21458,
-0.57325,
-0.26419
],
[
0.44845,
1.0614,
-1.33696
],
[
-1.0145,
0.43825,
2.906
],
[
2.15636,
1.12018,
-5.64504
],
[
0.15747,
-0.76899,
-0.76078
],
[
-0.09073,
0.45204,
-3.59374
],
[
1.50371,
1.78644,
... | [
[
1.2451440004696044,
-0.0055353413410910626,
-0.013057114029461537
],
[
-0.0055353413410910626,
1.2864733392390755,
-0.09383268659282441
],
[
-0.013057114029461537,
-0.09383268659282441,
1.2655384968004677
]
] | true | null | null | null | null | null | 6.145825 | 1.370699 | null | CO_7573743730158087764568191 | 7573743730158087764568191677154628964504929847033733693631539776879718109902046561268720848862948906030286194406153445370403920606643686342469277556491699 | 10563363422310659369245548137056477765498121043224382649922250887585896874738660335317942572232694046693050268454505615603345152634011336727961112906257886 | [
[
18.382364,
0,
0
],
[
0,
18.382364,
0
],
[
0,
0,
18.382364
]
] | [
[
9.19094303,
3.91465309,
0.84948581
],
[
17.35850309,
5.33371644,
9.19818568
],
[
16.99070875,
4.21071944,
6.23684199
],
[
1.66391644,
11.42530099,
2.27033225
],
[
17.80819086,
11.32509872,
9.11704593
],
[
6.96081301,
15.158207... | [
true,
true,
true
] | Ge80Sb20Te110 | Ge8Sb2Te11 | A11B8C2 | [
"Ge",
"Sb",
"Te"
] | [
0.38095238095238093,
0.09523809523809523,
0.5238095238095238
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 210 | 3 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/7799/MD_4550321587241328098297799.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "4550321587241328098297799791571105983307389499228378918961263577005224128567379371585113640962582544675376094018528290318102415307442604350901027292072171", "id": "MD_4550321587241328098297799"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4498024082145211040167798 | 4498024082145211040167798732388733777721740852634522098652491711465671281399925863378054926117880709720114063824063255538655712673350906582563561883368457 | 2025-04-16T16:30:05 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -14,305.589081 | [
[
-3.76541,
-1.96069,
3.66735
],
[
0.80107,
1.58383,
-0.83806
],
[
0.07398,
1.53986,
0.54254
],
[
3.61181,
2.4824,
-3.03778
],
[
-0.69971,
-1.88736,
0.36693
],
[
-0.02174,
-1.75803,
-0.70098
]
] | [
[
0.08732843982633046,
0.03365063598525422,
-0.05276657111921651
],
[
0.03365063598525422,
0.10677742078651593,
0.02582945474130442
],
[
-0.05276657111921651,
0.02582945474130442,
0.09738677887269029
]
] | true | null | null | null | null | null | 5.609998 | 3.079738 | null | CO_9804205872916206809568393 | 9804205872916206809568393257763277837562021837358640170007728725800759072979186063619349852760992839518410863160390183393696615805302193870108785676310361 | 5484077814817437963095104610106719196003224561299319653183377651142249279129852047072592102018172403515954627589141361028792508950533922187271358162474561 | [
[
4.179148,
0,
0
],
[
-2.449714,
3.385879,
0
],
[
-0.164186,
-0.725457,
11.421584
]
] | [
[
0.2351088,
0.02722912,
2.6374836
],
[
-0.16052956,
-0.88709507,
8.82135761
],
[
1.8773558,
0.63038172,
6.58271572
],
[
1.95223992,
0.96055219,
1.22774033
],
[
-0.39559183,
1.86279179,
10.47620807
],
[
-0.23192792,
2.01534995,
... | [
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_4483524602729135727277039 | 4483524602729135727277039690803540687510762748870836946723015495374444466161662613074237596708780393062166783524230148526267414193015927974276518811823478 | 2025-04-17T17:56:16 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -313,627.593533 | [
[
-0.17116,
0.19071,
1.40571
],
[
0.1904,
-0.03519,
-0.70198
],
[
0.33992,
0.55364,
0.91566
],
[
-0.33918,
0.27183,
-0.36491
],
[
0.08989,
-0.5249,
-0.277
],
[
-1.27718,
1.08408,
-0.10404
],
[
0.26848,
0.33308,
... | [
[
0.5339794635873507,
0.07197245142764504,
-0.02388786862652024
],
[
0.07197245142764504,
0.5185143087351295,
0.0024405153145328107
],
[
-0.02388786862652024,
0.0024405153145328107,
0.6380853242907
]
] | true | null | null | null | null | null | 2.950103 | 0.953861 | null | CO_4444543681454542301837551 | 4444543681454542301837551186360872599733855921339881929992262422833700093572295324990192475744144039679144583382422663631067284850496466891546223380149353 | 8163400623656953079625519991394126976098073360933585409789194172796901315913331406788204283732621320068048250014418571948085995526935405928616277884430189 | [
[
18.686528,
0,
0
],
[
0,
18.686528,
0
],
[
0,
0,
18.686528
]
] | [
[
15.5003068,
8.43545378,
4.0656279
],
[
12.17530075,
2.47488114,
1.19974984
],
[
8.52625162,
11.27410557,
13.49699888
],
[
9.33752724,
16.02080135,
9.72930898
],
[
11.21440211,
5.85049031,
6.58963592
],
[
13.01879194,
4.0002998... | [
true,
true,
true
] | Ge80Sb20Te110 | Ge8Sb2Te11 | A11B8C2 | [
"Ge",
"Sb",
"Te"
] | [
0.38095238095238093,
0.09523809523809523,
0.5238095238095238
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 210 | 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/2523/MD_3606526028410192683252523.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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": "domain_iter", "hash": "3606526028410192683252523651090329564430976299418373340095235747319541242255985098414041477931825735254644800330354292377471754219365534247581215309731547", "id": "MD_3606526028410192683252523"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4485101713268151937297148 | 4485101713268151937297148670638993396106901491854205661749721149844071146837103302497379232821987661332789890609081210521397149060853464693252795954755355 | 2025-04-16T16:52:26 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -284,691.701968 | [
[
0.28194,
-0.06718,
0.44196
],
[
-0.20062,
-0.5873,
-0.34234
],
[
0.09689,
-0.52745,
-0.00361
],
[
-0.67639,
0.23086,
0.65249
],
[
-0.07189,
-0.02457,
0.11487
],
[
0.09789,
-0.08143,
0.12672
],
[
-0.19161,
-0.17... | [
[
-0.009899817319730612,
-0.007853273498240674,
-0.030984683484519982
],
[
-0.007853273498240674,
0.0345505930705923,
-0.0404708803601719
],
[
-0.030984683484519982,
-0.0404708803601719,
0.08924600584215875
]
] | true | null | null | null | null | null | 1.634999 | 0.487401 | null | CO_9339634185132757334190244 | 9339634185132757334190244134901827756075611136183600132143290167826558557837444307007698679616524963338743179269923342242633195099155272757901766503770918 | 4913125528109700485364171326352489707999512268389274556998296002494900354672286290750156243202429791051928708665456941924485000866079319055500579526003066 | [
[
18.6,
0,
0
],
[
0,
18.6,
0
],
[
0,
0,
18.6
]
] | [
[
9.7094232,
24.003021,
-0.4601082
],
[
33.6195744,
18.7970484,
-4.5173634
],
[
9.6884424,
-4.1837538,
7.2897864
],
[
7.2653274,
8.5066542,
14.7723246
],
[
6.8720862,
16.0202916,
-3.603564
],
[
15.8636982,
2.6543688,
26.5021... | [
true,
true,
true
] | Ge54Sb36Te108 | 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,
... | 198 | 3 | 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/0656/MD_1159896415082430456140656.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1050910688453375988021431 | 10509106884533759880214316336619942956381332293409423180602408658908839087066546448858309776143826958947685797177075396012795786043149127100214119490217722 | 2025-04-16T15:40:09 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -28,787.4525 | [
[
-0.0947,
-1.23541,
0.88543
],
[
0.17692,
0.24152,
-0.63117
],
[
0.07931,
-0.40303,
-0.54553
],
[
0.20263,
0.15094,
-0.58776
],
[
0.08644,
0.2869,
-1.46022
],
[
-0.19779,
-0.74577,
-1.23312
],
[
0.36796,
-0.3117... | [
[
-0.047882448931409936,
-0.025421304850206106,
-0.03741100403682178
],
[
-0.025421304850206106,
0.03676191078483208,
-0.06993126008171241
],
[
-0.03741100403682178,
-0.06993126008171241,
0.0026420175081408805
]
] | true | null | null | null | null | null | 1.672485 | 1.045842 | null | CO_4641860875759780216643121 | 4641860875759780216643121960880655888027815026965062554213973074434392116618995105431552255684425892704465959261351279782339187920441357787309386128768561 | 1937398814847589503235090529959185041371752463872632881118568504329205805333292644194032367371071779103728460802900171191710118339873086540333814604210066 | [
[
4.521303,
0,
0
],
[
-2.15473,
3.732102,
0
],
[
1.035456,
2.028118,
41.629009
]
] | [
[
0.30705124,
3.20072286,
9.730989
],
[
0.25337826,
1.05585974,
23.64615132
],
[
3.2159543,
3.15795246,
37.78590215
],
[
0.37308886,
2.69674709,
3.99397038
],
[
2.49475544,
2.05723969,
14.08542497
],
[
0.64395402,
0.98375789,
... | [
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_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/4783/MD_7182491091410166520284783.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": "MP", "hash": "7182491091410166520284783783500098988237319481259654963451915668365534132365576734298957750967783903583603180821224072015793424986033468536885426859571891", "id": "MD_7182491091410166520284783"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1051666204595622341052332 | 1051666204595622341052332855426427760324016695968820629119144353849515386062776911329357726197714023431506638353065257096041971077698759924257356245943124 | 2025-04-16T17:21:01 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -307,463.626017 | [
[
0.1606,
0.03437,
-0.33258
],
[
0.18378,
0.32185,
-0.05447
],
[
0.58495,
-0.10667,
0.46636
],
[
-0.30343,
-0.56762,
-0.06687
],
[
0.32254,
-0.4584,
-0.08336
],
[
0.03803,
0.1424,
0.20452
],
[
-0.16973,
-0.32779,... | [
[
-0.06745372851464805,
-0.01772185308245687,
-0.029078159365428673
],
[
-0.01772185308245687,
0.2714738084462073,
0.016279734032722794
],
[
-0.029078159365428673,
0.016279734032722794,
0.13447977148713486
]
] | true | null | null | null | null | null | 2.175305 | 0.68406 | null | CO_9917243915197555053925330 | 9917243915197555053925330984199702887127162447919506591147887684222314621283574827791815147461222751510404595381089617926967485664600578200545452902019979 | 12990759707608032346541562247100999921486868064999547817475673826246906801493335538036895550021173756212450799969106474085006547851858151757728884681436895 | [
[
18.21,
0,
0
],
[
0.06435,
18.161136,
0
],
[
0.080249,
-0.000284,
18.209823
]
] | [
[
0.13157437,
3.18325117,
3.2643475
],
[
3.15407388,
3.02740589,
0.06415321
],
[
-0.12884423,
0.02256978,
6.1119632
],
[
3.07328352,
0.06443842,
9.14211417
],
[
3.07256643,
3.2318756,
6.30462313
],
[
0.07118392,
2.95124132,
... | [
true,
true,
true
] | Ge78Sb20Te108 | Ge39Sb10Te54 | A54B39C10 | [
"Ge",
"Sb",
"Te"
] | [
0.3786407766990291,
0.0970873786407767,
0.5242718446601942
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 206 | 3 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/2007/MD_8801373730582815412622007.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 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], "sub-config": "spc_rs_anti", "hash": "8801373730582815412622007312324059088643165699396239331991227727295425961657407757258525542277691896440086824321336179329331736493754440090291765991784961", "id": "MD_8801373730582815412622007"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1052271901965196209850269 | 10522719019651962098502697369064908065794297038239735767982812263688285375202235105004288678126127299840821533272534160837518409490908499483719101591319965 | 2025-04-16T18:57:59 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -19,457.494315 | [
[
-0.10801,
-0.61285,
-0.8845
],
[
0.51926,
-0.14152,
1.01596
],
[
0.18274,
0.0184,
1.24484
],
[
-0.3129,
0.18164,
0.42615
],
[
0.07362,
-0.36681,
-1.04294
],
[
-0.09958,
0.65325,
1.07763
],
[
0.27743,
-0.31408,
... | [
[
-0.03827843751062734,
-0.007467306400270269,
0.01686601403277867
],
[
-0.007467306400270269,
-0.024785892789601045,
0.011970017453573355
],
[
0.01686601403277867,
0.011970017453573355,
-0.007966263351761798
]
] | true | null | null | null | null | null | 1.466062 | 0.948717 | null | CO_3742199367959461901888773 | 3742199367959461901888773980926979768017497606063362138557963351706266055925046005877754378457208991024342403670694203706428487628912544366497852198593444 | 1349828827857785860686914224128334267486706184535775693656780849994637121303373136623476363072350380124620999205391075719572069995589568810680724447596536 | [
[
4.515102,
0,
0
],
[
-2.257551,
3.910193,
0
],
[
0,
0,
30.753189
]
] | [
[
0.15864262,
0.11480327,
12.34826647
],
[
-0.18636987,
0.01944148,
18.3159843
],
[
2.07642091,
1.27195059,
22.38198644
],
[
2.36451151,
1.1877485,
28.64831773
],
[
-0.03384972,
2.75509071,
2.09438443
],
[
0.0200019,
2.47242285,... | [
true,
true,
true
] | Sb6Te9 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | 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/4480/MD_1867299584880752190154480.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4553773520176760418667005 | 4553773520176760418667005837108166796493736496814369601081082983232388706578678174382341638023979691587614049995130209670585616798542429121759541749420915 | 2025-04-16T20:19:02 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,110.587471 | [
[
-0.12539,
-0.0695,
-0.04843
],
[
0.12539,
0.0695,
0.04843
]
] | [
[
0.0014600021028087931,
-0.0017170551022384277,
-0.0011963612766993197
],
[
-0.0017170551022384277,
0.003605787278038771,
-0.0006631635624228751
],
[
-0.0011963612766993197,
-0.0006631635624228751,
0.004095544900279653
]
] | true | null | null | null | null | null | 0.151322 | 0.151322 | null | CO_1319356562241466488606331 | 13193565622414664886063313282269809440288903342414879967688064242137263430509961227895161124994509931196496406923401773744139118280147087758125568933905131 | 3027699681679806375811587533608231356174194748218996297037341738364370744398375297513976126298925308621364144375075334569932396223497997058024315779284902 | [
[
4.28,
0,
0
],
[
2.268054,
3.629646,
0
],
[
2.268054,
1.257203,
3.404962
]
] | [
[
0,
0,
0
],
[
4.49622137,
2.49228936,
1.73653062
]
] | [
true,
true,
true
] | GeTe | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5173/MD_6240288368831179278655173.json | null | {"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4561295616873979983317887 | 4561295616873979983317887351525652274627375575839237775247485961264741475989711871831126453488682999040582712933857987694138144187999158951061485626872318 | 2025-04-16T21:14:40 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -2,949.482208 | [
[
-26.86448,
-0.00003,
-0.00001
],
[
26.86448,
0.00003,
0.00001
]
] | [
[
0.33535507832469236,
0,
0
],
[
0,
0.00000155825744673936,
0
],
[
0,
0,
0.00000155825744673936
]
] | true | null | null | null | null | null | 26.86448 | 26.86448 | null | CO_9674906834362464667038286 | 967490683436246466703828650851158829951547779215255860004885510074174218385435968872903009224269327906308300027897748463567956697664527143570646703556542 | 9276627610284834007569459242516341633097400754488719427429143840902440110603726238278345844834583191159206323619721546917269319721399975579393675539619724 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
9,
10,
10
],
[
11,
10,
10
]
] | [
true,
true,
true
] | SbTe | SbTe | AB | [
"Sb",
"Te"
] | [
0.5,
0.5
] | [
51,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/7764/MD_6515008115902207792427764.json | null | {"config-type": "dimer", "masses": [121.76, 127.6], "sub-config": "dimer", "hash": "6515008115902207792427764327069119881771508369463765552696522573764978900341385467272551511968839744382490372532353233233123211419700549454455532510838416", "id": "MD_6515008115902207792427764"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4559457695334860386621143 | 4559457695334860386621143258869105834403427438287101275770755386419394005050863893592249965417264373823584877267331970685400919858394391902436040697572236 | 2025-04-16T18:11:11 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -4,905.961241 | [
[
-56.6833,
0,
-0.00001
],
[
56.6833,
0,
0.00001
]
] | [
[
0.5660628846016883,
0,
0
],
[
0,
0.000022750558722394648,
0
],
[
0,
0,
0.000022750558722394648
]
] | true | null | null | null | null | null | 56.6833 | 56.6833 | null | CO_6039633369867188806203909 | 6039633369867188806203909365878999221053330791744180183336790461484201153686109336448627011200417708360795844248446369249009403102503664807908127544968339 | 3923273523367903409110451285807315408449187231246847688981095146809435505371808876255682892712899179000425130499013153809020550266419426032972133066302137 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
9.2,
10,
10
],
[
10.8,
10,
10
]
] | [
true,
true,
true
] | GeSb | GeSb | AB | [
"Ge",
"Sb"
] | [
0.5,
0.5
] | [
32,
51
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/9065/MD_2476909026557004540199065.json | null | {"config-type": "dimer", "masses": [72.63, 121.76], "sub-config": "dimer", "hash": "2476909026557004540199065918619711435370016570595460498664850021951465726236656764379458641489718363378303496598795948492948614158804944841913182154056778", "id": "MD_2476909026557004540199065"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4558680925591562402970415 | 4558680925591562402970415573943345636851714356913003035326066208253949542770326299451073148444747972385401072333266863617216125042571710054428031418450545 | 2025-04-17T18:48:22 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,520.112553 | [
[
0.13848,
0.39607,
-0.88824
],
[
0.21742,
-0.28586,
0.2921
],
[
0.22986,
0.36364,
-0.02734
],
[
0.08939,
0.04225,
0.07315
],
[
0.33442,
0.07416,
0.33124
],
[
0.5292,
0.2595,
0.46327
],
[
0.08919,
-0.1344,
-0... | [
[
0.5559426355518362,
-0.033577997315991766,
0.05673930003945458
],
[
-0.033577997315991766,
0.6141059864039816,
-0.00037074178574596125
],
[
0.05673930003945458,
-0.00037074178574596125,
0.5534171367594
]
] | true | null | null | null | null | null | 2.953597 | 0.67179 | null | CO_8451079404184746721583302 | 8451079404184746721583302073690846525913342258006550612733442703141381467007285622521093147247225341932256418275179063651933249574462095592171445670314510 | 12780092541499584122414980897558250312294704030540580010196347057188182578054826173596238881439745553767771084335184582698377044864480379375377634015546870 | [
[
18.319226,
0,
0
],
[
0,
18.319226,
0
],
[
0,
0,
18.319226
]
] | [
[
18.30830774,
16.59130165,
12.86170874
],
[
8.86767781,
7.76119656,
7.5179722
],
[
15.56029561,
13.47769272,
10.79980658
],
[
5.75727475,
0.20834456,
10.93020283
],
[
14.62830498,
9.70296124,
1.76615658
],
[
3.24158704,
15.1698... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 3 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/3962/MD_1245738017287521378433962.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "1245738017287521378433962799589180295904670231945183216454416243134168813916420054101856517789430308557974176737325099729023017357733572582835818239106356", "id": "MD_1245738017287521378433962"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1015789648659880646368190 | 10157896486598806463681906386864507238301034693579103548779737977798099947720657405332152459373273415204714543860926341517621133753302690930583867046442007 | 2025-04-16T18:31:36 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -408,331.041952 | [
[
0.1379,
-0.74243,
0.30931
],
[
-0.18317,
0.17163,
0.09923
],
[
-0.13043,
0.17808,
-0.22667
],
[
0.49804,
-0.29998,
0.23466
],
[
-0.43801,
-0.21251,
0.39169
],
[
-0.1094,
-0.46751,
0.71401
],
[
0.28796,
-0.04412... | [
[
0.8948368273556447,
-0.03605187969977202,
-0.02237656590831043
],
[
-0.03605187969977202,
0.8724820369497179,
-0.009886972965819493
],
[
-0.02237656590831043,
-0.009886972965819493,
0.9532106850604916
]
] | true | null | null | null | null | null | 2.166532 | 0.731607 | null | CO_5364113744454643527707431 | 5364113744454643527707431854554746680784566028561461597872126764335726067709105906390614467757225667859072141065737984945348656484893650193377650805449466 | 12318133838343712886701644429018387860758779575839422424115489324785067262568365525829687670292629186179560187588235956992400774975155781342122265974615476 | [
[
16.883658,
0,
0
],
[
0,
17.907814,
0
],
[
0,
0,
25.325439
]
] | [
[
2.04687339,
0.07866903,
2.11092599
],
[
0.05510826,
2.90498768,
0.17109867
],
[
2.20787596,
0.29300765,
6.40356258
],
[
16.71600328,
2.92706801,
4.59036245
],
[
2.48974863,
17.5078967,
10.58329835
],
[
0.33851734,
2.92552794,
... | [
true,
true,
true
] | Ge104Sb26Te144 | Ge52Sb13Te72 | A72B52C13 | [
"Ge",
"Sb",
"Te"
] | [
0.3795620437956204,
0.0948905109489051,
0.5255474452554745
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 274 | 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/4964/MD_4944613370450812909744964.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, 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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1015612357156337675595930 | 10156123571563376755959307575287617683874153826654458691644421906539804428822954645425189596749376066099065166706621142604880488213846308057759113578120709 | 2025-04-16T17:07:03 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -408,340.148499 | [
[
-0.54994,
-0.19978,
-0.01212
],
[
0.34506,
0.4653,
0.10023
],
[
0.34056,
0.19172,
0.48734
],
[
0.16191,
-0.56956,
0.3448
],
[
-0.52041,
0.29877,
-0.4871
],
[
-0.02202,
-0.57361,
-0.36817
],
[
-0.48139,
-0.57275... | [
[
0.6221831240071276,
-0.016190702013604674,
-0.030221209084570103
],
[
-0.016190702013604674,
0.8052938199404622,
-0.037666864867639135
],
[
-0.030221209084570103,
-0.037666864867639135,
0.8074437094771733
]
] | true | null | null | null | null | null | 2.114555 | 0.715405 | null | CO_3080994805721331995103784 | 3080994805721331995103784369950218614596032472357916808081009988061530039041689235067313279911412468313458146886357882914773460592803913020103315781742966 | 6546335787391780828443646447857594725356114798457592788598943718669511558246487535079802664955478640680448898895521127345131485795808342528929909975244366 | [
[
18.003464,
0,
0
],
[
0,
18.003464,
0
],
[
0,
0,
24.004619
]
] | [
[
18.08449759,
-0.29172813,
0.1018516
],
[
2.87805176,
-0.42272133,
3.00996318
],
[
2.92352851,
2.85898609,
0.66293556
],
[
17.85650172,
2.55460152,
8.58052308
],
[
3.05686216,
17.66539495,
9.11916272
],
[
2.50853066,
3.06422558... | [
true,
true,
true
] | Ge104Sb26Te144 | Ge52Sb13Te72 | A72B52C13 | [
"Ge",
"Sb",
"Te"
] | [
0.3795620437956204,
0.0948905109489051,
0.5255474452554745
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 274 | 3 | 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/4144/MD_5536627955524668390694144.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "5536627955524668390694144829055879931260490615832963795748602486702988754198196540091136267979016899797198341955321626433652916793367034067553498111999131", "id": "MD_5536627955524668390694144"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1052860190530339558942480 | 10528601905303395589424807807949325539333856626915710985414276732964826087838262238495317279433754502138103185729941969253379801927292163488648109686986090 | 2025-04-16T21:13:40 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,517.908394 | [
[
-0.27429,
0.22095,
-0.07369
],
[
0.91616,
0.12586,
-0.94674
],
[
0.38428,
1.06897,
-0.13785
],
[
0.04749,
-0.41722,
0.08497
],
[
0.57265,
-0.02713,
-1.15321
],
[
0.31062,
-0.24462,
0.4083
],
[
0.01358,
0.37849,... | [
[
0.7907956730091056,
0.018744826106004912,
-0.06037036212536629
],
[
0.018744826106004912,
0.773244331686576,
0.05991867403808173
],
[
-0.06037036212536629,
0.05991867403808173,
0.7606833633731058
]
] | true | null | null | null | null | null | 1.781393 | 0.699598 | null | CO_2229863928771063146833265 | 2229863928771063146833265369574425273761758661420068803946729255989252580406754215820456236279194012786514304976625018903435962819189833546193218378031828 | 4634964489133461067528251818818948050890620304911976842976089940421236602746702992268673804921393612717406836130067956720738626270066525398754714371000208 | [
[
18.061124,
0,
0
],
[
0,
18.061124,
0
],
[
0,
0,
18.061124
]
] | [
[
3.13261165,
1.89972321,
4.10607011
],
[
13.10240628,
8.90843268,
6.06089781
],
[
3.09352738,
1.68495838,
7.00238808
],
[
13.49980519,
5.65226488,
6.92705513
],
[
4.59276322,
13.61770821,
14.99510371
],
[
9.19034876,
12.6644059... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 3 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/3962/MD_1245738017287521378433962.json | null | {"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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "1245738017287521378433962799589180295904670231945183216454416243134168813916420054101856517789430308557974176737325099729023017357733572582835818239106356", "id": "MD_1245738017287521378433962"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1053278300930259735025758 | 10532783009302597350257580470657019651946905907788719231814025788819530719503363604103497739875199128041224308416220257725246770369435447011025979467550536 | 2025-04-16T19:00:55 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -279,532.615184 | [
[
-0.20329,
0.73111,
0.18911
],
[
0.08621,
0.53117,
-0.0909
],
[
-0.52718,
0.03527,
0.04258
],
[
0.24395,
-0.09277,
0.24216
],
[
0.16743,
-0.2198,
0.0671
],
[
-0.45037,
-0.68812,
-0.16237
],
[
-0.10452,
0.22893,
... | [
[
0.07919252226047649,
-0.018674587031567196,
0.0068889111658947885
],
[
-0.018674587031567196,
0.16527470772401884,
-0.04522826750424786
],
[
0.0068889111658947885,
-0.04522826750424786,
0.1493119667312657
]
] | true | null | null | null | null | null | 1.374323 | 0.50845 | null | CO_1293217539463943190829612 | 12932175394639431908296123979186289386915829602818101403139103468703002617579216058324864263621154573455130592507946083967709948095781291027883767709900622 | 7820270482897920773505813298912803684331287218968720290490955342739862119249393091176861349101204997205706938741503772164252139238302669175253022791008987 | [
[
18.6,
0,
0
],
[
0,
18.6,
0
],
[
0,
0,
18.6
]
] | [
[
40.2310932,
11.3329056,
18.6414594
],
[
5.966694,
6.6445338,
5.4949236
],
[
12.0346278,
-4.3462992,
6.7926642
],
[
12.1871478,
16.7989992,
9.7363002
],
[
8.3077458,
2.7667314,
8.6315718
],
[
1.2151938,
8.8379016,
6.5135154... | [
true,
true,
true
] | Ge44Sb44Te110 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
... | 198 | 3 | 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/9667/MD_1327114628570428270099667.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4534058502670598910143590 | 4534058502670598910143590768980516997347063286867959268776479583179376816781932827949548185078813798665630709636709628607896538134172533683510583246708948 | 2025-04-16T18:10:42 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -9,330.999937 | [
[
-0.35958,
0.74115,
-1.05479
],
[
-0.04829,
-0.14257,
1.18797
],
[
0.42642,
-0.3895,
-0.86449
],
[
0.15385,
0.07002,
-1.25935
],
[
-0.46137,
0.33753,
0.68424
],
[
0.28897,
-0.61662,
1.30641
]
] | [
[
-0.0035253825083951685,
0.003597213056248434,
0.0013979883941417214
],
[
0.003597213056248434,
-0.017631249911436046,
-0.005435451584432122
],
[
0.0013979883941417214,
-0.005435451584432122,
-0.012080130385510942
]
] | true | null | null | null | null | null | 1.473238 | 1.201829 | null | CO_1048273572642650903402612 | 10482735726426509034026126222696452053822899167063152986648211278111469542341416042875192722601787594142208724564667668445345787851338958993115027617193990 | 11041604074422881877877789615901696533816639892008498616907929753216392599144163491675594723663158301607512663151095353868974032489350881861197460039985952 | [
[
4.324869,
0,
0
],
[
-2.235876,
3.872652,
0
],
[
0,
-0.079379,
10.933575
]
] | [
[
0.13752644,
-0.39974508,
8.50826753
],
[
2.26124185,
1.32019577,
1.07576538
],
[
-0.10914758,
2.66970093,
5.08301902
],
[
-0.12602971,
0.10914449,
2.97197529
],
[
2.14739411,
1.30140029,
6.33384186
],
[
-0.01884444,
2.47940423... | [
true,
true,
true
] | Ge3Te3 | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
32,
32,
52,
52,
52
] | 6 | 2 | 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/8528/MD_2416211705896189987138528.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4552970260325579262458597 | 4552970260325579262458597840570385294094209619676239942383711960815730058808456149440813078726775542359426258628347269211330577002823947657920890123247164 | 2025-04-16T21:52:07 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -259,084.402858 | [
[
-0.37123,
-0.27913,
0.15308
],
[
-0.0978,
-0.23215,
-0.60502
],
[
0.17004,
-0.32237,
-0.6338
],
[
1.11006,
0.58533,
0.83315
],
[
-0.0482,
1.12439,
0.45851
],
[
-0.44312,
-0.05423,
-0.14888
],
[
0.41193,
-0.0096... | [
[
1.1400216314034746,
0.006716379889584281,
-0.012535415806159342
],
[
0.006716379889584281,
0.9807928525266827,
0.01286375693419681
],
[
-0.012535415806159342,
0.01286375693419681,
0.9320700431056788
]
] | true | null | null | null | null | null | 2.961421 | 1.101114 | null | CO_8184967514126269940087363 | 8184967514126269940087363586639399949442319487112416180889147351130545280156239414683908950227954046266007278441417088846519875703122292049632135244743318 | 11203915385543174625593523336744649560521751555073576616611007244985378254651043737215937592446858965083579262764072889294155423397142471073901343082105568 | [
[
18.03,
0,
0
],
[
0,
18.03,
0
],
[
0,
0,
18.03
]
] | [
[
3.130008,
3.2199777,
0.00600399
],
[
3.05511138,
-0.07547358,
9.02015658
],
[
0.13062735,
5.88598365,
0.09799305
],
[
-0.12491184,
8.95449132,
2.87477532
],
[
-0.0284874,
5.85899274,
11.8595931
],
[
2.96407791,
6.07351368,
... | [
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_4541904510096398690734384 | 454190451009639869073438473695463342331762199099675050559779705103365051306612144549689583366482026299611174867006898564704378619698397435365133928638645 | 2025-04-16T21:30:02 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -19,457.089941 | [
[
-0.15395,
0.11002,
0.80958
],
[
-0.82298,
-0.40293,
0.06335
],
[
1.53378,
0.66164,
-2.38033
],
[
0.67568,
-0.71943,
1.49852
],
[
-0.51798,
-0.00034,
0.08541
],
[
0.36982,
0.25965,
0.07691
],
[
-1.80485,
-0.7983... | [
[
0.10052717028092485,
0.025765061593235754,
-0.02355022768311193
],
[
0.025765061593235754,
0.024646984252359845,
-0.05502010766256185
],
[
-0.02355022768311193,
-0.05502010766256185,
0.053064434047424267
]
] | true | null | null | null | null | null | 3.053639 | 1.183995 | null | CO_9736902639840728103428863 | 9736902639840728103428863262679809091042315635475871403552404976145566871328727409119597365523933211878255513725816938494824001196324179849960364839251121 | 2756143292017511707213651061512307535578562904000791892299563609887816477713644151083255310347674109770525911905522239105720720215289077543895261488669368 | [
[
4.161463,
0,
0
],
[
-2.186484,
3.787102,
0
],
[
0.064413,
0.037189,
31.173493
]
] | [
[
-0.10673127,
0.03535316,
12.27316006
],
[
0.15711535,
0.0201865,
18.8576876
],
[
2.00514165,
1.26780447,
22.90743608
],
[
2.29696395,
1.44489662,
29.07208784
],
[
0.06822337,
2.37082037,
2.13631948
],
[
-0.20502722,
2.31436377... | [
true,
true,
true
] | Sb6Te9 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15 | 2 | 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/4480/MD_1867299584880752190154480.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1055155539021501167215761 | 10551555390215011672157612094565348283088121498817193470566041668112975986789750443898712495901183280848928485566846193611031736483631139851508023886316568 | 2025-04-16T18:07:18 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -115,144.627143 | [
[
0.082,
-0.09581,
-0.11535
],
[
0.01149,
0.11063,
-0.38483
],
[
-0.32606,
-0.00349,
0.33487
],
[
0.34972,
-0.27972,
-0.0641
],
[
0.21193,
0.1663,
-0.46394
],
[
0.11701,
-0.23319,
0.82008
],
[
-0.50683,
-0.09356,... | [
[
-0.10930945177081132,
0.07666229421963101,
0.19349242313502357
],
[
0.07666229421963101,
-0.2569867901169152,
0.13460574507227524
],
[
0.19349242313502357,
0.13460574507227524,
-0.29711748538412297
]
] | true | null | null | null | null | null | 6.554718 | 1.077014 | null | CO_1186684865635884064215962 | 11866848656358840642159621824686347002361285875311678125425892384428421963608487601719719567235708785150389967508744904960450318647380081262552655610853800 | 11732027093802549648164912276995316224440737522349653954610915968773360141559068020704216681605282431998381481746084630855713603728477632216741921370173909 | [
[
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,
0.086158... | [
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,
51,
52,
51,
51,
52,
51,
52,
52,
52,
52,
52,
52,
51,
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_1016172219057877795758429 | 10161722190578777957584293753637495545480555339378850309434985221465245786574660589782045197760079505757147574249028108339697329007020131245854971428031771 | 2025-04-16T17:54:49 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -345,420.28776 | [
[
-0.37016,
0.07798,
0.06442
],
[
-0.11288,
-0.39881,
-0.1355
],
[
0.52897,
0.95602,
-1.66403
],
[
-0.21165,
-0.27714,
0.93898
],
[
0.33722,
0.13692,
-0.74974
],
[
0.59769,
0.1955,
-0.4088
],
[
0.75648,
-0.54984,... | [
[
0.7651344660403867,
-0.04008456983625109,
-0.06318579453676214
],
[
-0.04008456983625109,
0.8250541080421723,
0.08513511722716985
],
[
-0.06318579453676214,
0.08513511722716985,
0.798456998450802
]
] | true | null | null | null | null | null | 2.896811 | 0.924093 | null | CO_8968779939947537906639396 | 8968779939947537906639396092304083426132646024889547182841592837581322392154162869549334746359145106493757004522786802415491187174463552963702739029429228 | 5545817758068455300212960775230257042831141502539940233834423768735081572216545039984930112161532047740743085478442451036964232956657332525875328603118543 | [
[
17.355751,
0,
0
],
[
0,
18.408544,
0
],
[
0,
0,
26.033578
]
] | [
[
2.2219006,
17.84349374,
6.57149989
],
[
17.10640093,
2.24665234,
9.13380274
],
[
1.80931969,
16.01609599,
15.31261214
],
[
3.06641409,
17.25399694,
23.36039814
],
[
16.13880045,
2.33431383,
20.6814909
],
[
1.3424847,
5.4693072... | [
true,
true,
true
] | Ge36Sb72Te144 | 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,
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,
... | 252 | 3 | 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/3791/MD_1153744099153653775403791.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1016160030526917056823706 | 10161600305269170568237062763446681578811100414167327056204207031580154978533776591803836288132708700782545931408515618465085219153613990653026439146551282 | 2025-04-17T17:56:16 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -115,140.194996 | [
[
-0.26374,
0.20716,
-0.50707
],
[
0.09356,
-0.23414,
0.40055
],
[
-0.1645,
0.13646,
0.60916
],
[
0.14021,
0.022,
0.09392
],
[
-0.05952,
-0.13823,
0.23642
],
[
0.44255,
-0.157,
-0.1423
],
[
0.23352,
-0.19304,
... | [
[
-0.6252558839427049,
0.02910696333755504,
0.03533489338639609
],
[
0.02910696333755504,
-0.5752208905380498,
-0.10615658089208682
],
[
0.03533489338639609,
-0.10615658089208682,
-0.7931944482502689
]
] | true | null | null | null | null | null | 1.455269 | 0.75106 | null | CO_7261919949317676961973596 | 7261919949317676961973596636984933845269880088683404513437654201808321494555274867762968727796787595930154993747346533853193498540556494121303948475786996 | 7048066042674175238724372224247327035128438460976179185195932754587052702049915193849972597568567353808108785562384990871745725014920063300554216978955114 | [
[
9.099971,
0,
0
],
[
-4.571147,
7.917459,
0
],
[
-0.472899,
1.457679,
45.902994
]
] | [
[
-0.19104747,
0.68464922,
26.27514918
],
[
6.62252902,
1.51066926,
15.31158629
],
[
-2.56716817,
4.88110858,
26.4287406
],
[
4.2896481,
5.74619058,
15.20678976
],
[
1.87109964,
7.49935671,
30.57176123
],
[
4.42608733,
0.9367804... | [
true,
true,
true
] | Ge12Sb24Te48 | GeSb2Te4 | A4B2C | [
"Ge",
"Sb",
"Te"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
32,
32,
52,
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,
51,
51,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 84 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_spc_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_hex",
"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/0512/MD_6833017999298962675160512.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "683301799929896267516051236814807644720990017798961280935293538531152424999143328536006861717775122615099718594716446691743820353277059558707142257144930", "id": "MD_6833017999298962675160512"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4582753024396299644136016 | 4582753024396299644136016061189641083077636838800872438887709987861104605402328068754858527323144578642008480837305221967224378951732947834938086422844833 | 2025-04-16T17:03:14 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -257,269.390391 | [
[
0.10717,
-0.20769,
0.24568
],
[
-0.20095,
0.81043,
0.66464
],
[
0.81033,
-0.13253,
-0.81335
],
[
-0.01731,
0.2506,
-0.381
],
[
-0.50825,
0.66973,
-0.62226
],
[
0.78304,
0.31609,
-0.58477
],
[
-0.46135,
-0.23874... | [
[
0.8610931920100404,
-0.058222005961246194,
0.04243812484736138
],
[
-0.058222005961246194,
0.9058360592167711,
-0.06652679481371718
],
[
0.04243812484736138,
-0.06652679481371718,
0.8688820937646294
]
] | true | null | null | null | null | null | 2.419994 | 0.973539 | null | CO_8010995387501501684978569 | 801099538750150168497856927533773733651154859797978505368335209003355281919578338234673020715878945884240577117972789726628193753205187478084339953334514 | 8901382600739693758214856257961310725338308891188454588948269576117905019954260667472538327918939564924966883673536482267034221876973175214159866144360752 | [
[
16.95726,
0,
0
],
[
0,
14.685418,
0
],
[
0,
0,
23.814679
]
] | [
[
1.73469378,
0.29674824,
23.3647959
],
[
2.4622959,
12.51660204,
3.06483011
],
[
0.55880955,
11.24839872,
17.09000902
],
[
3.84889105,
1.16038299,
2.86297689
],
[
3.9290141,
3.68395459,
23.81348827
],
[
6.50570367,
12.30959639,... | [
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_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/0039/MD_1195205190405617206280039.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 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": "11952051904056172062800397105971575375931239101489226403368625451737384110189775248661959008831571108647685249549995806430551849408451212636645228346232870", "id": "MD_1195205190405617206280039"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4577515063299706064088694 | 4577515063299706064088694514668546407971297567022954120349301022680095722042711851680061966392506317642455645057542805362935028645408299569897401478614412 | 2025-04-16T15:44:09 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,110.441252 | [
[
0.7763,
0.4128,
0.28358
],
[
-0.7763,
-0.4128,
-0.28358
]
] | [
[
0.014668804695849257,
-0.0018414702351400134,
-0.0012655240775299103
],
[
-0.0018414702351400134,
0.01715337764040519,
-0.0006726726772239773
],
[
-0.0012655240775299103,
-0.0006726726772239773,
0.01767024656875902
]
] | true | null | null | null | null | null | 0.923831 | 0.923831 | null | CO_7604089885788318063154617 | 7604089885788318063154617489598636519292019531085940023996269812286549656033556514996225165887059919666240640895897288146306817631982309507147420400683035 | 5650566946254149535060468377428444103716671893300814715091493319817469120430719747735062759726183886772391967431708843727459953778472372221858526550799439 | [
[
4.28,
0,
0
],
[
2.393346,
3.548281,
0
],
[
2.393346,
1.272564,
3.312231
]
] | [
[
0,
0,
0
],
[
4.89601179,
2.60326212,
1.78860143
]
] | [
true,
true,
true
] | GeTe | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"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"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5173/MD_6240288368831179278655173.json | null | {"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4565828069326073673010002 | 4565828069326073673010002175573283713168033932950107349350549975665620585491778390829180577109269966672926941155660952886262187566663714783112575622007642 | 2025-04-16T18:18:40 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -408,353.16796 | [
[
0.00258,
0.64656,
0.05767
],
[
0.27107,
0.19397,
0.37368
],
[
0.00037,
0.33949,
-0.83221
],
[
-0.24244,
0.26737,
-0.5416
],
[
-0.41989,
0.08328,
-0.36179
],
[
-0.06402,
-0.07885,
0.10986
],
[
-0.3214,
0.07652,
... | [
[
0.24666646511098225,
0.04154236127787061,
0.07222126326660802
],
[
0.04154236127787061,
0.33979580600949727,
-0.00996743511935819
],
[
0.07222126326660802,
-0.00996743511935819,
0.43282795321926676
]
] | true | null | null | null | null | null | 1.663412 | 0.621451 | null | CO_1182365453632352749175857 | 11823654536323527491758578950728603006131028169198064631780397354412969759105132069942309148286225143538933105310269819243087402387940368408223332743811323 | 1802330105154485236883629010363902602005534724021079864206980304293426793425010686110513394740811977700204718062367237093981822940462386134397371717505782 | [
[
17.240781,
0,
0
],
[
0,
18.286603,
0
],
[
0,
0,
25.861127
]
] | [
[
2.17911403,
18.35289194,
2.03871022
],
[
0.11492705,
3.10638182,
0.05560142
],
[
-0.17592493,
3.08458419,
4.31873063
],
[
2.13202946,
18.02210557,
10.49930723
],
[
17.2751936,
2.8736848,
8.32593812
],
[
10.56999526,
18.3075045... | [
true,
true,
true
] | Ge104Sb26Te144 | Ge52Sb13Te72 | A72B52C13 | [
"Ge",
"Sb",
"Te"
] | [
0.3795620437956204,
0.0948905109489051,
0.5255474452554745
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 274 | 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/4964/MD_4944613370450812909744964.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, 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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4570671012083164191883741 | 4570671012083164191883741075898692930843322310240105216460830030595566374494221417738381688339704396857266080224709985924417906916097666737533644698733354 | 2025-04-16T21:57:13 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -311,265.052734 | [
[
0.90125,
-2.19872,
-1.30697
],
[
-0.15669,
-0.93148,
0.18718
],
[
-0.72817,
0.07004,
0.25823
],
[
-0.80363,
0.28364,
0.54109
],
[
0.29651,
0.03983,
-0.97868
],
[
0.05864,
-0.44426,
-0.0822
],
[
0.25425,
0.87128... | [
[
0.6182028155439703,
0.01713525905970913,
0.04084014400582106
],
[
0.01713525905970913,
0.5995610480357738,
-0.02548733170178838
],
[
0.04084014400582106,
-0.02548733170178838,
0.6968563853339158
]
] | true | null | null | null | null | null | 2.711972 | 0.918946 | null | CO_6416921474569039964874547 | 6416921474569039964874547772812133449629992246828908627496679222393879767819975656113944229169156602385149920596640507082496609818602794623460304193112542 | 1342488919306029824383822125622507553942934233520706496142729980676999527254287265393330098934485900083689069834082508741852977834416962451008919194712465 | [
[
17.422883,
0,
0
],
[
0,
15.088659,
0
],
[
0,
0,
31.113167
]
] | [
[
2.60163716,
0.2624974,
12.86118762
],
[
2.61717837,
0.40639794,
19.56411498
],
[
4.65736312,
1.36715321,
24.8602916
],
[
4.65854788,
0.65922351,
29.18679527
],
[
1.55717017,
1.89048826,
3.11141004
],
[
1.73657359,
2.17314411,
... | [
true,
true,
true
] | Sb96Te144 | 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,
... | 240 | 2 | 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/5430/MD_5954239610862091555295430.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_4580837606585810279289391 | 4580837606585810279289391967192389537552282716977473451650413716791401478947348811394610366644495068065054023152931578654202034547497756469426056969447533 | 2025-04-16T21:37:17 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -1,715.881044 | [
[
-0.03698,
0.65823,
-0.66073
],
[
-0.03544,
-0.08151,
0.37131
],
[
0.07241,
-0.57672,
0.28942
]
] | [
[
0.0023619362071284535,
0.0017724003669980668,
-0.001439471846061101
],
[
0.0017724003669980668,
0.006626319419116062,
-0.007726984618897128
],
[
-0.001439471846061101,
-0.007726984618897128,
0.001047836826968891
]
] | true | null | null | null | null | null | 0.93338 | 0.654832 | null | CO_1043292630153252907994683 | 10432926301532529079946830845738978358177178813288199742518533523487898892544300879877993066394003764069806762246377745967699549503682190934495183187208869 | 10552333095653441042731444786633478448734008836982604338253360010459246498479172576142404034441877844128812014566995838652554424684525488658949152283719159 | [
[
4.297314,
0,
0
],
[
-2.199741,
3.810063,
0
],
[
0.276682,
0.159743,
6.168503
]
] | [
[
1.21647435,
-0.25868319,
2.12542556
],
[
3.68606347,
1.32752215,
4.01937805
],
[
1.50232979,
2.85082398,
-0.05599767
]
] | [
true,
true,
true
] | Te3 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52
] | 3 | 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/1518/MD_1268675316941029321691518.json | null | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6], "sub-config": "conv_ele_cryst", "hash": "12686753169410293216915183305074981836119636246803503793562969877295476398725106144809830780309443770147449043505381746569096111203910703982470812304423691", "id": "MD_1268675316941029321691518"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1016549165042693129949554 | 10165491650426931299495548144889092649734754799101056201288004179389365854945503868079752504438700206521267412241545734784154628172738940430723213377641456 | 2025-04-17T17:35:57 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -1,715.677655 | [
[
-0.50964,
-0.22651,
0.16416
],
[
0.26486,
0.22447,
-0.89077
],
[
0.24478,
0.00204,
0.72661
]
] | [
[
-0.017329030889546095,
-0.0012168156086737744,
0.0015248169337050757
],
[
-0.0012168156086737744,
-0.006759257401916696,
-0.01039102527509567
],
[
0.0015248169337050757,
-0.01039102527509567,
-0.023701761599857814
]
] | true | null | null | null | null | null | 0.956038 | 0.768047 | null | CO_1180410526294666903794930 | 11804105262946669037949308208905231097896237265423546117018369459339586888818759092362535365721081867966252040944894356577829700574593615365476975302253701 | 5454617883434966367851702620672625734151144763710520263410452041936095169508985481618185968677838601987745367530093158645501969376891505309189414654352939 | [
[
4.806802,
0,
0
],
[
-2.285936,
4.031132,
0
],
[
0,
0,
6.428981
]
] | [
[
1.31979055,
-0.05018356,
2.02455041
],
[
-0.56466252,
0.86734239,
4.46742175
],
[
2.00160104,
2.87475341,
-0.09522607
]
] | [
true,
true,
true
] | Te3 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52
] | 3 | 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/1518/MD_1268675316941029321691518.json | null | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6], "sub-config": "conv_ele_cryst", "hash": "12686753169410293216915183305074981836119636246803503793562969877295476398725106144809830780309443770147449043505381746569096111203910703982470812304423691", "id": "MD_1268675316941029321691518"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
PO_1055994082638879348251133 | 10559940826388793482511333411484788285654366403184552327631302548938539882722269686621546468711779706569189075786496242536516337475757215223102889099703822 | 2025-04-16T15:44:09 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -295,435.739882 | [
[
0.49839,
-0.23996,
0.53421
],
[
-0.48246,
-0.03413,
0.02693
],
[
0.02789,
-0.46527,
-0.12999
],
[
0.31859,
0.31867,
-0.06437
],
[
-0.88133,
0.38991,
0.2429
],
[
-0.85159,
-1.57806,
0.67162
],
[
0.21263,
-0.3656... | [
[
0.2708006103794126,
-0.03461890933617693,
-0.03122644957386053
],
[
-0.03461890933617693,
0.2341683435547625,
-0.05040790924032566
],
[
-0.03122644957386053,
-0.05040790924032566,
0.36574627234128887
]
] | true | null | null | null | null | null | 3.543113 | 0.902713 | null | CO_3772627577293593614246862 | 3772627577293593614246862755271378014411527393577832947897301442398204873018720939371509339881578823023438838192870543976790664164565969254729076049614635 | 7864046828620144499000923562038348437178479733308387937949289988519752350846158130360702270772933548696320990157283893796155058965421292474942517809916955 | [
[
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,
14.65060... | [
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_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/5104/MD_1031165206246583710895104.json | null | {"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"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.