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_1055297725556737733862132 | 10552977255567377338621320048652560930428998997930756605772795198998219804388807914539583032485590013592467651748347137576163759040191044555841735492460021 | 2025-04-16T17:05:19 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -82,623.426113 | [
[
0.23035,
-0.36324,
0.09915
],
[
-0.36108,
0.08964,
0.56416
],
[
0.00903,
0.01711,
-0.04078
],
[
-0.04462,
-0.30923,
0.96993
],
[
0.21398,
0.4111,
0.18463
],
[
-0.21126,
-0.09016,
0.19559
],
[
0.14175,
0.33135,
... | [
[
-0.023198702237364317,
-0.04621385759809,
-0.008633167573092876
],
[
-0.04621385759809,
0.037372042133007,
-0.025773791332806002
],
[
-0.008633167573092876,
-0.025773791332806002,
-0.03389283509557648
]
] | true | null | null | null | null | null | 2.349174 | 0.888424 | null | CO_1188140765917958303671351 | 11881407659179583036713512865766709589345784838204267785711478314666930380690688543197689025304581203360574977934545605408336730078891780488402894938830305 | 13032965629464065342018511028921585637837126037854247117295491538683335947837931724431983009848788357620751952055308443122774698965809467986969206965951775 | [
[
12,
0,
0
],
[
0.528498,
11.988356,
0
],
[
0,
0.28044,
12.270954
]
] | [
[
-0.04468414,
0.09357945,
0.02930304
],
[
0.16645335,
2.84823099,
2.92292897
],
[
0.02686203,
0.07723883,
6.02976273
],
[
3.22147607,
0.23384269,
9.22749972
],
[
3.1374141,
3.05141866,
6.36970497
],
[
0.3184663,
9.09809992,
... | [
true,
true,
true
] | Ge16Sb10Te32 | Ge8Sb5Te16 | A16B8C5 | [
"Ge",
"Sb",
"Te"
] | [
0.27586206896551724,
0.1724137931034483,
0.5517241379310345
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 58 | 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/2112/MD_7404548677697602877112112.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, 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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4582310803413418129573794 | 4582310803413418129573794965717387337778360668587193343885092140264526316360935716219455768428617148783151963580706639431233534783911365601294288665728581 | 2025-04-16T21:12:44 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -2,951.101869 | [
[
0.094,
0.13003,
-0.04725
],
[
-0.094,
-0.13003,
0.04725
]
] | [
[
-0.0073063984373205925,
-0.001571826944711224,
0.001574469797176907
],
[
-0.001571826944711224,
-0.011512341814542911,
-0.0014612904837975954
],
[
0.001574469797176907,
-0.0014612904837975954,
-0.007055111526411194
]
] | true | null | null | null | null | null | 0.167261 | 0.167261 | null | CO_5910761771967351032696052 | 5910761771967351032696052129268786975109126967830157327197292802045796972376452716799633637268099895467171961003526854935126181437596866072529882272344477 | 3052238191961511872460568227671623744551225622001379447094414083729073545748012704628402340274179073990019770690743580021986701902514253565005802220632086 | [
[
3.818713,
0,
0
],
[
0.227065,
3.959616,
0
],
[
-0.120719,
0.219278,
3.818438
]
] | [
[
0.06597351,
0.03896462,
-0.08043158
],
[
1.97288556,
1.99967562,
1.92157928
]
] | [
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_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/7034/MD_1475998731505790088027034.json | null | {"config-type": "cryst", "masses": [121.76, 127.6], "sub-config": "MP", "hash": "1475998731505790088027034441981682093598108987241910523671013346153393141573187047473398710038886977629108038049401695449847912836012482445878938260413768", "id": "MD_1475998731505790088027034"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4586554824521780402220675 | 4586554824521780402220675470595912693318228681991827638121294745799832875089963467377528531474957909563502483494920292207699699240838445752916381385776083 | 2025-04-16T16:04:50 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -313,177.746434 | [
[
-0.40113,
-0.24972,
-0.35008
],
[
-0.03185,
-0.56109,
-0.62819
],
[
0.2705,
1.00287,
0.3368
],
[
0.10711,
0.70753,
0.34673
],
[
0.43624,
0.2034,
-0.07394
],
[
0.31828,
-0.05118,
0.70277
],
[
-0.11142,
0.54043,
... | [
[
0.011817763506670407,
-0.023836152920062012,
0.07861017918746094
],
[
-0.023836152920062012,
-0.05140559734983686,
-0.06705878478064527
],
[
0.07861017918746094,
-0.06705878478064527,
0.031816794338934126
]
] | true | null | null | null | null | null | 2.559418 | 0.732653 | null | CO_1270643013064859353598367 | 12706430130648593535983678200805432848104089449993932182308897110887543831030984073051193881947298778308615527579665157255946631042629492761136287251486895 | 5923359007271165557154332116697418393993080180202726694948103703943401083284477531013782004377643490630138115821685665914730484869860884112749992544397346 | [
[
18.397865,
0,
0
],
[
0,
18.397865,
0
],
[
0,
0,
18.397865
]
] | [
[
15.80919341,
13.49229507,
6.65344069
],
[
8.92044402,
8.26630793,
4.44273484
],
[
9.34387088,
18.24650576,
3.89891235
],
[
13.08919785,
0.71733276,
4.8808616
],
[
17.40209895,
17.96779651,
17.9920081
],
[
2.29684466,
9.9442668... | [
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_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/8859/MD_1045673044544388728978859.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1054168829232197087062659 | 10541688292321970870626596033916343237089157608363825601724518317067461826864333089892982515382210129861899825011281838237484540510469901986613363350460439 | 2025-04-16T18:06:19 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -5,068.21335 | [
[
-7.86899,
0,
0
],
[
7.86899,
0,
0
]
] | [] | null | null | null | null | null | null | 7.86899 | 7.86899 | null | CO_9536093794041358914814731 | 9536093794041358914814731415523593380444440857995291447210986390603255568504006939819802566857041034716274820530581046831887679146936936455758177413464109 | 12612712859241123924514415873599676129222405540180606868243690422831171349193787286214259161985193866746287242837036197629664457836641355334087731676943033 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
9.05,
10,
10
],
[
10.95,
10,
10
]
] | [
true,
true,
true
] | Ge2 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32
] | 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/1038/MD_2585776378915383310431038.json | null | {"config-type": "dimer", "masses": [72.63, 72.63], "sub-config": "dimer", "hash": "2585776378915383310431038292510011379052172130563909994506746960103356331456599793815174036633646440478081836576147304431505222707722046642699062796627115", "id": "MD_2585776378915383310431038"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1054443037304661049328663 | 10544430373046610493286634723351033142663217356413864118529221094638066441369459704328413239155101537016381202002066751579447339370990530124628027334202771 | 2025-04-16T15:14:03 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -310,596.259247 | [
[
-0.48651,
-0.07637,
-0.76301
],
[
-0.61526,
-0.16755,
0.02112
],
[
0.09441,
0.14042,
0.2047
],
[
0.25777,
-0.18572,
-0.14394
],
[
0.53463,
-0.34483,
-0.40256
],
[
0.09804,
-0.37415,
0.09905
],
[
0.85865,
0.9408... | [
[
-0.07998980830707907,
0.00684507270703881,
0.01479387260023596
],
[
0.00684507270703881,
-0.14066660844832266,
-0.002974741181982433
],
[
0.01479387260023596,
-0.002974741181982433,
-0.13669838607925858
]
] | true | null | null | null | null | null | 2.579669 | 0.723001 | null | CO_2523915511392029520738634 | 2523915511392029520738634741843937620589294323408956127911262219294903031766611511683703583875227550260654561785795278405328321784470991534362832830439728 | 12727482437332223482446442969165931043006468273875485157622504470829090487693848666847350633792098326030531616610531468796510632195415134254489877420258425 | [
[
18.270701,
0,
0
],
[
0,
18.270701,
0
],
[
0,
0,
24.360935
]
] | [
[
17.50769826,
16.45219986,
1.22438059
],
[
2.73249296,
1.08999348,
4.28820667
],
[
18.09170294,
0.40098707,
6.52047222
],
[
17.81769724,
3.82414907,
10.731406
],
[
2.66107279,
2.88578414,
18.18629061
],
[
17.29570331,
0.7581427... | [
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_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/4269/MD_6830794917602741578894269.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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1054575212117717581472326 | 10545752121177175814723265181843148241187084750658619653756547701985271623964182983040830735292382271927267454024864227858346318765944762678299131722046563 | 2025-04-16T15:45:48 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -114,929.660594 | [
[
-0.6181,
-0.46743,
-0.13466
],
[
-0.53465,
0.47836,
0.14557
],
[
-1.22351,
0.8584,
0.33196
],
[
-0.06752,
-0.18055,
0.12775
],
[
0.05147,
0.23218,
0.51604
],
[
-0.18703,
-0.04623,
0.37301
],
[
0.47899,
-0.81139... | [
[
0.21556834180680035,
-0.1400911847122704,
-0.2332423312624865
],
[
-0.1400911847122704,
0.3122532930205016,
-0.1449497564181559
],
[
-0.2332423312624865,
-0.1449497564181559,
0.28083621118793267
]
] | true | null | null | null | null | null | 4.596172 | 1.458304 | null | CO_4951554410026234033721083 | 495155441002623403372108398850019249993030686588764306963427689374492010235925099657238330693574515032781440201340727259739845355904362279508136820091689 | 7598563968015092803000067885597764570443067296607156868055886878327349254824462536512930229405011562138602802430612443122761544254908079571264956680472844 | [
[
8.38281,
0,
0
],
[
-4.302826,
7.452713,
0
],
[
2.331395,
1.346032,
40.809903
]
] | [
[
5.3525555,
0.69292995,
17.48108519
],
[
3.23667436,
4.1709959,
17.48120762
],
[
8.61456633,
2.22037737,
36.84122155
],
[
-1.49388511,
6.59082556,
9.80278356
],
[
3.40997666,
6.93129133,
26.95681819
],
[
4.93374507,
5.50870397,... | [
true,
true,
true
] | Ge12Sb24Te48 | GeSb2Te4 | A4B2C | [
"Ge",
"Sb",
"Te"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
32,
51,
51,
51,
51,
52,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
51,
51,
51,
51,
52,
52,
52,
52,
52,
32,
52,
52,
52,
52,
52,
51,
52,
52,
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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4574623665336245511383424 | 4574623665336245511383424200264987067889673599599831077094659596074117259274247205660253279847488963439976464075580342458609778741729416314722880005576421 | 2025-04-16T18:53:17 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -335,488.077797 | [
[
-0.0024,
-0.00045,
0.13987
],
[
-0.06336,
-0.3451,
-0.28531
],
[
-0.06049,
0.22638,
0.04164
],
[
-0.09761,
0.07292,
-0.28359
],
[
0.11261,
0.2265,
-0.02858
],
[
-0.34809,
0.00985,
0.20302
],
[
0.03186,
-0.16588... | [
[
-0.9344967302901006,
0.006086483267314211,
-0.00686849050278489
],
[
0.006086483267314211,
-0.8314806298203231,
-0.024451797448453792
],
[
-0.00686849050278489,
-0.024451797448453792,
-0.7584107359817555
]
] | true | null | null | null | null | null | 1.411803 | 0.509678 | null | CO_1066168974930473323675462 | 10661689749304733236754624747150748812097696250770910789315436494514282185595671702625929238921898127527164105258840921768633061875372811556659274445887945 | 2699934714179082648594129914434237989660720620129531480674061568624507589839548183876365655544595005106637088468027930633729854327623919810429689210352975 | [
[
18.377372,
0,
0
],
[
0,
18.3,
0
],
[
0,
0.083104,
18.281586
]
] | [
[
-0.07520021,
-0.06235464,
-0.0859783
],
[
0.12292624,
3.10566817,
3.07823517
],
[
3.14762114,
-0.04416313,
3.04631552
],
[
3.04162046,
2.96466384,
0.05027436
],
[
0.09732656,
-0.12222408,
6.08723797
],
[
0.133677,
3.21550709,
... | [
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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4568429627557581258858471 | 4568429627557581258858471757401362489595733394547380235553438581978539080477873990950036382656834496104147368915661335685383566160285627815523833035371511 | 2025-04-16T18:33:21 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -364,709.860754 | [
[
-0.34679,
-0.22651,
0.00943
],
[
0.71206,
-0.64728,
0.2836
],
[
-0.38373,
0.74865,
0.05862
],
[
0.26608,
0.02886,
-0.04934
],
[
-0.33006,
0.11943,
-0.67063
],
[
-0.0615,
-0.18457,
0.59878
],
[
0.15784,
0.1606,
... | [
[
0.3109737975492594,
0.0020697665497433145,
0.036779975576544256
],
[
0.0020697665497433145,
0.19501965175489444,
-0.022217754355697387
],
[
0.036779975576544256,
-0.022217754355697387,
0.07309593358643794
]
] | true | null | null | null | null | null | 1.948341 | 0.752313 | 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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4578527316519567480513005 | 457852731651956748051300592067389984756678242486545370421843980011883107334274350987242396339763963941464597724741916053152653235907198170501414125004121 | 2025-04-16T20:11:06 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -4,756.917097 | [
[
0.84755,
0,
0.00001
],
[
-0.84755,
0,
-0.00001
]
] | [] | null | null | null | null | null | null | 0.84755 | 0.84755 | null | CO_3323940793279686080489947 | 3323940793279686080489947127013861443685873133682982341621699567732837898036617799816710932835471967467087367129483783691747599968004133761451502900899955 | 12504905952141317843152141395405833270524559930464179886943924467966689320280037481628833004404147217831133412446372771546022112661252291226444763612351139 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
7.6,
10,
10
],
[
12.4,
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_... |
PO_4572753175366252801010582 | 4572753175366252801010582353930537331594824945113225067689226779141368933950141529695902220724300960091932199413109863934088469727749621702191265316483301 | 2025-04-17T18:37:27 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.33429 | [
[
0.85169,
0.49172,
0.3477
],
[
-0.85169,
-0.49172,
-0.3477
]
] | [
[
0.005057426473295056,
0.001264241948797751,
0.000893990728504954
],
[
0.001264241948797751,
0.003597583331924484,
0.0005161212818839355
],
[
0.000893990728504954,
0.0005161212818839355,
0.00323261107962924
]
] | true | null | null | null | null | null | 1.043101 | 1.043101 | null | CO_1312811346997980357222538 | 13128113469979803572225383199098648002409653674254593876168626620745748851441701473676137177633138243226846198338241902850228445466151633213314553349498178 | 2409581729953586194201612833319166909176507815947857409196871118640954542791062003809166917217275845483171110200167709039810562149534853203509999438239194 | [
[
4.23,
0,
0
],
[
2.115,
3.663287,
0
],
[
2.115,
1.221096,
3.453781
]
] | [
[
0,
0,
0
],
[
4.653,
2.68641065,
1.89957955
]
] | [
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_... |
PO_1017513711093959830374172 | 10175137110939598303741728526075033034396723600817736458106921030592250751555757365873586999090763221987001632264350042204509977334127242826204190434063022 | 2025-04-17T18:37:27 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -2,943.605537 | [
[
0.04701,
0,
0
],
[
-0.04701,
0,
0
]
] | [] | null | null | null | null | null | null | 0.04701 | 0.04701 | null | CO_9621295557749265507429677 | 9621295557749265507429677242225175917291944284607595033070060605595090126254801076478339661626074671687927176610469022585883953049191015379381007824862147 | 5651902700800267485693490590629681441188919684365748157162878380679968287815240851989243467480759146160576998520548100455198972593523113841368173100495966 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
6.8,
10,
10
],
[
13.2,
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_... |
PO_1055547176336464342197281 | 10555471763364643421972814927851703548011951250740516820922725703949056624410459314750773219227234691798559697981868501188449721367799054738939227875539228 | 2025-04-16T20:11:48 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -162,358.943661 | [
[
2.50151,
-2.45961,
-1.90839
],
[
-2.4913,
3.16522,
-3.98743
],
[
0.18168,
3.5255,
-0.80518
],
[
1.38889,
0.45797,
0.28983
],
[
-1.83394,
-0.12913,
0.5905
],
[
-1.03315,
0.87783,
0.68573
],
[
0.26124,
2.77345,
... | [
[
0.8362811974270052,
-0.045995015390716806,
0.0750030131202742
],
[
-0.045995015390716806,
0.8347608622249684,
-0.1830393956504716
],
[
0.0750030131202742,
-0.1830393956504716,
0.732357323693011
]
] | true | null | null | null | null | null | 27.574972 | 4.845181 | null | CO_1135727439675649543478375 | 11357274396756495434783750835608870245518305436280797191150023862848646327143143732961811279518673523060554911731207367579216223531070356744681644675938813 | 12617573154620391631417223823250170267423317454259090305942903305948591924920832073296763624981541279591692532267603413656837771814540681426708989230077028 | [
[
11.099801,
0,
0
],
[
0,
10.806481,
0
],
[
0,
0,
11.099801
]
] | [
[
9.73460318,
9.45691362,
6.96220588
],
[
4.17370277,
3.91979163,
1.71980317
],
[
1.1713287,
1.16663527,
1.78544739
],
[
-0.13525108,
2.6483443,
8.27332547
],
[
2.95213637,
2.72926323,
0.02503005
],
[
2.84293653,
7.94377934,
... | [
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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1017214107547959026390479 | 10172141075479590263904792733194511884490459544220061914626733869127247320091317666713877184441039298582312792152735276735735993448206055921037930762800499 | 2025-04-16T18:52:13 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -501,093.588279 | [
[
0.32812,
0.64317,
0.40703
],
[
0.04011,
-0.65492,
-0.25866
],
[
0.38625,
0.02256,
0.05436
],
[
-0.36307,
0.29245,
-0.05947
],
[
-0.2624,
0.20713,
-0.02391
],
[
-0.29382,
-0.66252,
0.01975
],
[
-0.0492,
0.5129,
... | [
[
0.5561876553086702,
-0.007358834288579336,
-0.03545911971809246
],
[
-0.007358834288579336,
0.502515657825694,
0.02118245593199616
],
[
-0.03545911971809246,
0.02118245593199616,
0.4150529905123996
]
] | true | null | null | null | null | null | 3.182551 | 0.940087 | null | CO_1261249080476722609219035 | 12612490804767226092190357343255937940919741295350858612615434797472292971123893803565873513476068067082308472644641379618456906468016745474793132573960654 | 10836002885641535588371399860199822562736180637395857348394720241208016668259240897818201336971432797210131452185447369271335294367474200793119389969493820 | [
[
16.729642,
0,
0
],
[
0,
14.488289,
0
],
[
0,
0,
38.63083
]
] | [
[
15.29179619,
2.26476587,
4.76267914
],
[
0.81498451,
3.64470296,
8.45570922
],
[
0.34573478,
5.97778111,
4.87424498
],
[
15.6278947,
14.08229817,
19.52761415
],
[
15.15879553,
2.18189286,
16.46129202
],
[
0.48505924,
4.0080837... | [
true,
true,
true
] | Ge128Sb32Te176 | 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,
... | 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/5302/MD_9400378128927907444785302.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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1017390467644273148388211 | 10173904676442731483882115301907628307890330173677379096536772533343257473444738648497100125929647640088651242622549378141365430441515031050406387898958408 | 2025-04-16T18:42:12 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -12,682.341727 | [
[
0.18347,
-0.31361,
2.06062
],
[
-0.30584,
0.57709,
-1.87643
],
[
0.19254,
-0.63677,
-0.69944
],
[
-0.23099,
-0.36285,
-2.27812
],
[
0.43904,
0.60619,
1.53574
],
[
0.08344,
-0.30249,
-0.89796
],
[
-0.16693,
0.21... | [
[
0.024959936654368395,
-0.002779928058393209,
-0.0022930160589516514
],
[
-0.002779928058393209,
-0.007968381740336171,
-0.016194274847766785
],
[
-0.0022930160589516514,
-0.016194274847766785,
-0.016623879281143908
]
] | true | null | null | null | null | null | 2.318372 | 1.448778 | null | CO_1088033762642941846648841 | 10880337626429418466488412805025975248583885703030139988452277765780777799732878364790434701253633809510587303162818197929335919285629313616872230897879698 | 5650883058271968067282504095633211460888249876367918561889152873046903540579356970161366713795802811233426768159402855707557230355839468385778462114991000 | [
[
4.240709,
0,
0
],
[
-2.130333,
3.689846,
0
],
[
0.952551,
0.801219,
17.467966
]
] | [
[
0.22670862,
0.55335845,
5.37492807
],
[
0.89919803,
0.38589034,
12.04372586
],
[
-0.05879548,
2.86427913,
1.99976768
],
[
2.99712839,
2.16430614,
15.80216836
],
[
-0.16259824,
0.00413654,
-0.20802601
],
[
0.71343314,
2.7566902... | [
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_3736747359295474... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1056723753465064355340365 | 10567237534650643553403657344919304242751562548965251170073576237766951262933771105644504229453094551932877837376228675132566922038702325208275762707997833 | 2025-04-16T17:41:29 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -295,024.976635 | [
[
0.29137,
1.17278,
0.35669
],
[
-0.17885,
1.4258,
0.17925
],
[
0.09829,
0.22207,
0.03698
],
[
-0.74526,
1.14191,
0.3079
],
[
0.27224,
-0.66757,
-0.40859
],
[
-0.85352,
0.78024,
-0.37675
],
[
0.14049,
0.23262,
... | [
[
-0.24486075736927462,
-0.04299073783416472,
0.03761084129491611
],
[
-0.04299073783416472,
-0.1869079237854104,
-0.07005264727082788
],
[
0.03761084129491611,
-0.07005264727082788,
-0.3559719002715879
]
] | true | null | null | null | null | null | 2.868355 | 0.823705 | null | CO_8723397425191233551606011 | 8723397425191233551606011768881702937844131167937812947976759529061743751906544614605751925545116406310094366802428179045631438891398314993144108053251237 | 13279397254538179157961439043774970376673771458222442486390308079151873082494532677250994137229875957715338934297346356589636057522826322569094780051223344 | [
[
18.448883,
0,
0
],
[
0,
18.448883,
0
],
[
0,
0,
18.448883
]
] | [
[
6.02018415,
12.59890824,
2.07767631
],
[
1.41580418,
3.6302974,
15.71140084
],
[
11.89299863,
8.82836243,
2.91865019
],
[
6.78915205,
10.12299435,
17.19720008
],
[
2.48788722,
1.84854118,
9.19741389
],
[
12.7795966,
4.37679455... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1056793682286745106287215 | 10567936822867451062872150023730836687771383149165261508337756303308804419744742352848512939436398675534917745494186025549707998305139168318139180127899598 | 2025-04-16T18:49:22 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,749.044739 | [
[
-0.09817,
0.599,
0.1689
],
[
-0.5946,
-0.9198,
0.22809
],
[
0.18107,
1.09418,
-0.75422
],
[
-0.40039,
-0.57201,
0.43179
],
[
-0.46664,
-0.34316,
0.15298
],
[
0.3528,
0.74522,
-0.05699
],
[
-0.40499,
0.32567,
... | [
[
-0.1435414091712546,
-0.04913581167799416,
0.06723164231318378
],
[
-0.04913581167799416,
0.05605397647148413,
-0.03276442443407148
],
[
0.06723164231318378,
-0.03276442443407148,
-0.026558190430435953
]
] | true | null | null | null | null | null | 1.947216 | 0.721459 | null | CO_1274705505518416346508916 | 12747055055184163465089165279934856859871549819660208316142067142045997477981891996963149450573580423449661393256565377778816013431057405526850273057102736 | 571760013198497100831210556920825214050604381970524125857200904264420846627655419420339760512179925237528980912487207558381816375114633122157894910825614 | [
[
18.626291,
0,
0
],
[
0,
18.626291,
0
],
[
0,
0,
18.626291
]
] | [
[
1.47082507,
4.84628152,
18.15290381
],
[
8.24939802,
8.14458788,
12.21100523
],
[
15.52199609,
14.70169423,
5.59608287
],
[
18.54180214,
10.44089291,
17.29289071
],
[
8.22278105,
3.07048819,
17.52650165
],
[
2.66044902,
16.886... | [
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_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/8372/MD_1080277379275481340168372.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1056871775420846972447070 | 10568717754208469724470700927275877685639360863174194511924695722267988592430634966040055504927566404217350798170770029063212159129127170441850712811109375 | 2025-04-16T21:56:50 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -64,191.978006 | [
[
0.00483,
0.07578,
1.76101
],
[
-0.57291,
0.50019,
-0.24975
],
[
0.96867,
-1.06591,
2.36519
],
[
-0.8103,
0.87362,
-0.51058
],
[
0.53122,
-0.18987,
-0.42518
],
[
1.14496,
-0.08128,
1.41607
],
[
1.08799,
0.05205,... | [
[
0.17786338948268676,
-0.18765735635692116,
0.2515103782277144
],
[
-0.18765735635692116,
0.13235200342575618,
-0.06583440795249114
],
[
0.2515103782277144,
-0.06583440795249114,
0.14292362606603598
]
] | true | null | null | null | null | null | 4.635241 | 1.755681 | null | CO_1775809002634512746416861 | 1775809002634512746416861585261561132173242590932416334235042991832304868139799427146149421513933793362217794322863832173006798228297597923303245502036092 | 12286578882311833776550617293012819880057101319249805583079574629313162009532021817445554758245372830763811350125859728125899556179897543480983234867009467 | [
[
8.354511,
0,
0
],
[
-3.674513,
7.503053,
0
],
[
-1.005697,
-0.492526,
23.304484
]
] | [
[
4.00829212,
4.77910628,
14.98634461
],
[
6.12490707,
3.43065666,
11.77526637
],
[
-0.37077434,
4.91993033,
15.25583767
],
[
-1.7648591,
5.92656481,
7.75493992
],
[
1.6185496,
3.58944768,
11.63378485
],
[
3.59366317,
-0.3374065... | [
true,
true,
true
] | Ge4Sb16Te28 | GeSb4Te7 | A7B4C | [
"Ge",
"Sb",
"Te"
] | [
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
] | [
52,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
52,
51,
51,
51,
51,
52,
52,
52,
52,
52,
51,
32,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 48 | 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/9689/MD_4258300117514373197389689.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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 12... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4609258276349666785768284 | 4609258276349666785768284033279366385413675421962867049698485170774181874405784304727187932097531049849801826120563237896554001299690424582429123796328466 | 2025-04-16T21:56:50 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -344,778.097312 | [
[
0.55612,
-0.0433,
-0.29275
],
[
-0.5343,
0.11667,
0.00153
],
[
0.46022,
0.40225,
0.31401
],
[
0.34235,
1.11901,
0.07564
],
[
0.02985,
-0.36978,
0.03008
],
[
0.29162,
-0.07715,
0.06035
],
[
0.17922,
-0.27048,
... | [
[
-0.35293754447782594,
0.07983478623542445,
-0.0039076737493327005
],
[
0.07983478623542445,
-0.24271475968304354,
-0.026863661155880035
],
[
-0.0039076737493327005,
-0.026863661155880035,
-0.2931986178490058
]
] | true | null | null | null | null | null | 2.498522 | 0.655451 | null | CO_1238757255105980920432639 | 12387572551059809204326398016442047010631320481806061861936534748036045593210121046203938615481456821461159022481227444520264912780672312301789766635644731 | 3421244623307360327338581106136872965431440589973582946386041702559777466008230972733483596521036536936443439603154836866889915585266825553624649452427443 | [
[
17.415093,
0,
0
],
[
0,
18.471486,
0
],
[
0,
0,
26.122591
]
] | [
[
9.71927633,
17.39249262,
17.98600472
],
[
14.85530073,
12.01289398,
23.84519739
],
[
16.75720303,
9.07989907,
25.7601923
],
[
10.62280618,
12.16049962,
23.791202
],
[
1.52852271,
12.36950449,
2.09236729
],
[
16.94469392,
15.23... | [
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,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4599236214252836783103689 | 4599236214252836783103689170358113184332910000550913695993008208149103703132848321566271912388765655858243004558874286995580858156658891911099638158502086 | 2025-04-16T21:13:40 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -278,968.581127 | [
[
0.17719,
-0.19803,
-0.32923
],
[
-0.03133,
-0.08925,
-0.67751
],
[
-0.65391,
-0.60386,
-0.02197
],
[
1.14473,
1.07946,
1.60267
],
[
-0.30961,
-0.9947,
-0.56075
],
[
-0.325,
0.06955,
-0.32874
],
[
0.02457,
-0.57... | [
[
-0.2579957979807189,
-0.047318231502812204,
0.07748886256336654
],
[
-0.047318231502812204,
-0.4206211177468256,
0.0022892215668304746
],
[
0.07748886256336654,
0.0022892215668304746,
-0.35247621295163456
]
] | true | null | null | null | null | null | 3.480481 | 0.899591 | null | CO_1130119074752968045148852 | 11301190747529680451488522817584035056986469247952291566969121185220548256136659348807442269951613858317037799993653877005088416172310110258147967572599032 | 6090425324742006474308826054422464217616026937661352052273281506000595714337076185202894274789681967009089876217434991713943673648695009101048868214180082 | [
[
19.969646,
0,
0
],
[
0,
19.969646,
0
],
[
0,
0,
19.969646
]
] | [
[
18.41409046,
2.64348189,
16.48180754
],
[
19.23100873,
11.71209753,
16.01290028
],
[
6.84154081,
19.83219493,
1.77348429
],
[
3.81693823,
15.01919073,
12.35240426
],
[
6.60430142,
13.80990884,
7.61216945
],
[
15.17760993,
17.5... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4599588023079025088877325 | 4599588023079025088877325588274166586683289890526257869496125158692053414623737781379795023406286858184530488457174435653921760924509690597486364328035136 | 2025-04-16T16:41:55 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -295,048.351822 | [
[
0.34098,
-0.03327,
-0.01081
],
[
-0.12371,
-0.51659,
-0.24989
],
[
-0.68971,
-0.63102,
-0.28391
],
[
0.12745,
0.2955,
-0.56528
],
[
-0.44091,
-0.11681,
-0.33315
],
[
0.24004,
0.21387,
-0.04367
],
[
-0.00968,
0.... | [
[
-0.02314156422877697,
0.05332483637727595,
0.022865994517173353
],
[
0.05332483637727595,
0.08374320262524801,
-0.007032899755424173
],
[
0.022865994517173353,
-0.007032899755424173,
0.038119847617241256
]
] | true | null | null | null | null | null | 3.3546 | 0.846304 | null | CO_8621647788030704036950817 | 8621647788030704036950817588107813749394597073084752571802281582728795773636745926513988804821118859614217745840880542384816546052201419518714953958109854 | 11057604794524311187580705108660013317420568446632152928532119687067513906955989307831657758479459111354279505404747679210754200789828971905143329846426334 | [
[
17.526114,
0,
0
],
[
0,
17.526114,
0
],
[
0,
0,
17.526114
]
] | [
[
13.61649365,
14.15440514,
2.68535119
],
[
1.19114481,
0.47953201,
7.93694609
],
[
9.0749342,
6.84748779,
17.6890017
],
[
2.40868395,
0.59091046,
16.81989924
],
[
2.94363353,
10.49379581,
10.03210539
],
[
9.74425649,
17.4249006... | [
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_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/8127/MD_8048381395044837430708127.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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4598996578054244498582249 | 4598996578054244498582249866332616847407926490296485944327637087780171666736773774113842317409153680757089391387791756264820186871581135512248829712219877 | 2025-04-16T18:13:42 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -245,894.182017 | [
[
0.01694,
0.68651,
0.03971
],
[
-0.00685,
-0.85465,
0.40158
],
[
-0.02491,
-0.75075,
0.35188
],
[
-1.12589,
-0.53791,
1.12949
],
[
-0.48353,
-0.17048,
0.26594
],
[
-0.17967,
-0.06829,
0.39425
],
[
-0.11621,
0.09... | [
[
0.016420734453567915,
-0.055484766602004,
-0.11521223438981756
],
[
-0.055484766602004,
0.09116333726972324,
-0.022207102462943846
],
[
-0.11521223438981756,
-0.022207102462943846,
-0.019845783400711504
]
] | true | null | null | null | null | null | 2.177521 | 0.685171 | null | CO_1234794809567622181797955 | 12347948095676221817979557608677989986684870466576352187339342028127691993315772324094258880735701634141520751486286467311447869521312736916288526303061453 | 7250715878365338400140981597720862118423139516639709294058870365104503951834244215688486920548248206890027491131516500657219447398794705329415386234248391 | [
[
18.442558,
0,
0
],
[
0,
18.442558,
0
],
[
0,
0,
18.442558
]
] | [
[
8.14989548,
0.42286941,
15.43190262
],
[
8.21121698,
15.70909427,
13.15869136
],
[
6.84211525,
6.01175752,
11.67699781
],
[
4.29222874,
16.75139387,
1.43700723
],
[
4.7800344,
15.54659689,
11.10129492
],
[
4.38479193,
9.738703... | [
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_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/1790/MD_1959771366508673057861790.json | null | {"config-type": "iter_1", "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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4607602738512115671747986 | 460760273851211567174798601291256566739478015310181191407855911895821432718179663832958804223454044501566725533699121851128971836126678150531814135845969 | 2025-04-16T17:26:14 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -344,711.853934 | [
[
0.32945,
-0.30692,
-0.06737
],
[
1.16346,
-0.56705,
-0.4682
],
[
-0.53998,
-0.04368,
-1.00213
],
[
0.69174,
0.00848,
-0.37494
],
[
0.46432,
-0.37865,
0.35412
],
[
-0.21474,
-0.57689,
-0.11752
],
[
-0.31068,
0.2... | [
[
-0.11191265858969962,
0.11146444839733335,
-0.04015533436467406
],
[
0.11146444839733335,
-0.1751786548150067,
-0.016958695077203496
],
[
-0.04015533436467406,
-0.016958695077203496,
-0.01550659271655781
]
] | true | null | null | null | null | null | 4.16678 | 0.914781 | null | CO_2633795935113225430278011 | 2633795935113225430278011880334653698806196724357803319389564132101701244737930020675718777535785734288834635577847653139854020446848527855389599520442811 | 10529236044107835420880134262739702763605101387546577515477338484922960291097074190025647842667482992073148027883371092194114762194102625506156113380522698 | [
[
17.847715,
0,
0
],
[
0,
15.456575,
0
],
[
0,
0,
32.788346
]
] | [
[
0,
5.15218651,
1.82155656
],
[
11.68529166,
1.31682291,
17.56648752
],
[
12.37549849,
6.84925662,
30.45519288
],
[
11.46669285,
8.38386267,
21.6055855
],
[
8.88603819,
2.130998,
31.18811077
],
[
0.82888358,
12.15010448,
22... | [
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
] | [
"extended_gst_gap_22_for_efield_pbesol_iter_E_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/1697/MD_9937472197204168401811697.json | null | {"config-type": "iter_E", "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,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4610065494697092455533040 | 4610065494697092455533040343942555038028896323645081764523435876196715978981455495229710199421791310369119413195148670923197042132182918488329368216391525 | 2025-04-16T17:54:22 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.461503 | [
[
0.06516,
0.03538,
0.02448
],
[
-0.06516,
-0.03538,
-0.02448
]
] | [
[
-0.0014869856235622985,
-0.0010004702922248726,
-0.0006921939018561977
],
[
-0.0010004702922248726,
-0.00018751662484862075,
-0.00037580344108955737
],
[
-0.0006921939018561977,
-0.00037580344108955737,
0.00009567442371249079
]
] | true | null | null | null | null | null | 0.078082 | 0.078082 | null | CO_7258602537544089583229383 | 7258602537544089583229383734453023483591010932352303577560858558621153580466405446510407962340335036257715567553670027155814125821655775638210928404454850 | 453618172745772123051300411235181478368241382662844497888404444012111077266253126249792748066554055612548978651938360896873249075887652507563455879560593 | [
[
4.33,
0,
0
],
[
2.358287,
3.631444,
0
],
[
2.358287,
1.280445,
3.398212
]
] | [
[
0,
0,
0
],
[
4.79467753,
2.60329989,
1.80104896
]
] | [
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_... |
PO_1058004890069588483445538 | 10580048900695884834455384031858733779416832695289543294544439763076495252326257904179215771910509606505818078846569161208587118973703750202024734834742871 | 2025-04-16T17:33:31 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -83,866.302938 | [
[
0.23671,
-0.0307,
0.27609
],
[
0.04398,
-0.98387,
-0.18642
],
[
-0.20357,
-0.73127,
0.18191
],
[
-0.16059,
-1.30265,
-0.59939
],
[
0.05646,
-0.13544,
-0.65895
],
[
0.23213,
0.00553,
0.57797
],
[
-0.21474,
0.920... | [
[
-0.35986379414140973,
-0.03086842625500589,
0.017170592630325894
],
[
-0.03086842625500589,
-0.053485038989822285,
0.20690462108676613
],
[
0.017170592630325894,
0.20690462108676613,
-0.10159373438793404
]
] | true | null | null | null | null | null | 3.271757 | 0.863082 | null | CO_6162379970186048904043129 | 6162379970186048904043129890605674243170908778406003983800637910423279469464591309799968326530545690863235642094695312456169910273153000695781632619904791 | 10957653642743888257548734502216653256252726649416252350768911985355455401072721595540080332408194419837536802349565879187747416485367477251216042776096083 | [
[
13.437688,
0,
0
],
[
-6.417773,
11.115908,
0
],
[
0,
-0.541685,
10.624629
]
] | [
[
7.06170823,
3.30343832,
8.15268157
],
[
2.43939021,
3.2848223,
8.09309865
],
[
0.33851949,
5.1360559,
0.73158008
],
[
4.53362953,
5.01966958,
1.12037775
],
[
6.74253231,
1.27957131,
1.14100016
],
[
0.25924541,
9.73517347,
... | [
true,
true,
true
] | Ge27Te27 | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
32,
32,
52,
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,
32,
52,
52,
52,
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_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/8542/MD_1323579154356957427938542.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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4618951851095820739212540 | 4618951851095820739212540189161032022222372176515935349027824441894522956938744600731328675825539558623724504333919672145206896151799313599719287296405607 | 2025-04-16T21:51:00 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -16,048.402406 | [
[
-0.01712,
0.16334,
-0.12291
],
[
1.68622,
-0.04122,
0.89256
],
[
0.84605,
-0.21136,
-0.68815
],
[
1.15772,
-0.6778,
1.11438
],
[
0.00825,
-0.64197,
1.55426
],
[
-0.95265,
0.16575,
-0.46186
],
[
-1.26634,
0.3701... | [
[
0.11929183728095662,
-0.05434842116707383,
0.07509819756740299
],
[
-0.05434842116707383,
0.04029851634304117,
-0.07644300866347538
],
[
0.07509819756740299,
-0.07644300866347538,
0.09911378431816686
]
] | true | null | null | null | null | null | 2.868939 | 1.458918 | null | CO_4778658035347860385651737 | 4778658035347860385651737677880756453458131395479191809922228757095580856881617399459683180352648806892848540327787457252331282330097046013981693662995718 | 4189928132967190392184749749331692600954917959982205923352352576091155468661611907442776184930047643064551367793811411662390561424682883904345026015151028 | [
[
4.0837,
0,
0
],
[
-1.835525,
3.647938,
0
],
[
-0.568265,
1.296447,
22.896786
]
] | [
[
-0.30325601,
0.70351159,
11.4476832
],
[
-0.19808728,
2.49247041,
1.91055362
],
[
1.49161491,
2.46081351,
21.08045266
],
[
-0.19125197,
2.95579921,
7.91489229
],
[
1.96334821,
2.20576143,
14.85644222
],
[
0.08048219,
0.0306565... | [
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", "i... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4622701330850585298416134 | 4622701330850585298416134737394620884636373625211973414862126557421799643466661372383994210242609239575062056796695001651373569091327484960774907300989552 | 2025-04-16T15:14:02 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -2,943.594736 | [
[
0.03092,
0.00001,
0
],
[
-0.03092,
-0.00001,
0
]
] | [] | null | null | null | null | null | null | 0.03092 | 0.03092 | null | CO_1403518491209688603613793 | 1403518491209688603613793442343885802965549519255561272962947316325205207877088922927426955675252789772007328563303931346221109938304273649071651909041666 | 2344741062481985054622520580355817924252210804464971051660901379326845116178620905141339211683871736933818110965056686898367671363167549695857873100341928 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
6.7,
10,
10
],
[
13.3,
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_... |
PO_1059484112676636106111297 | 10594841126766361061112979904135434351065204185047657044028476799810471210719280970166241163209217209923461516679445283752470193944917237068213817891844450 | 2025-04-16T21:56:50 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -310,607.210278 | [
[
0.19232,
-0.72015,
0.54694
],
[
0.70572,
0.04211,
-0.05366
],
[
-0.08962,
-0.95341,
0.04422
],
[
0.0118,
-0.15857,
0.81876
],
[
-0.54826,
0.4955,
0.44976
],
[
0.41648,
0.08265,
-0.17495
],
[
0.65785,
0.08032,
... | [
[
-0.4154836235412485,
-0.02125406440741048,
-0.02274602889061049
],
[
-0.02125406440741048,
-0.2649980241513213,
-0.08305030224800437
],
[
-0.02274602889061049,
-0.08305030224800437,
-0.2806097738254081
]
] | true | null | null | null | null | null | 1.646909 | 0.644753 | null | CO_2924949220469614033529440 | 292494922046961403352944025833197364438413799329851577538196875631713198881705993686702239356244919594537887046022932559619738302583627318329406717428656 | 9636047009939540466629915989439415299308436692305395013895908853557903355065414589961501806151980155697814873772722821345954763058845934083923365233637809 | [
[
17.382829,
0,
0
],
[
0,
15.053978,
0
],
[
0,
0,
31.93432
]
] | [
[
14.90949579,
3.39363331,
13.94590915
],
[
-0.20322265,
4.96611164,
1.90986394
],
[
2.13556746,
1.34582563,
1.75396059
],
[
10.71020411,
5.87189444,
3.34492841
],
[
15.35779895,
1.25800073,
7.3729958
],
[
-0.019434,
7.33723361,... | [
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_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/4269/MD_6830794917602741578894269.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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1059649905989510359192490 | 10596499059895103591924903056105950972836458097678575657424522115492393556758570497459772841095370573237675826567088163773929387350941684404074054708370875 | 2025-04-16T21:29:37 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -16,049.622538 | [
[
0.03703,
-0.38353,
-0.05781
],
[
0.19052,
-0.30881,
0.95235
],
[
-0.62021,
0.02082,
-2.94038
],
[
-0.17602,
0.84699,
1.4979
],
[
0.59334,
0.43485,
0.62211
],
[
0.42915,
-0.43919,
0.94366
],
[
-0.36707,
-0.01158... | [
[
0.032601508696615045,
-0.015102514713901139,
0.010079914350300567
],
[
-0.015102514713901139,
0.030622303051316347,
0.0007285126542073783
],
[
0.010079914350300567,
0.0007285126542073783,
0.016948992619374822
]
] | true | null | null | null | null | null | 3.00515 | 1.147665 | null | CO_1224402992084978528468623 | 12244029920849785284686231353667248051795244975733234177185332307168141909597117406225718449320442532950520663973360252023957896479370852445362541371458610 | 8304555456297275246112141542359010456600783481071594672949348278038738364628431298955929691587130526082323923489995287389035415216151152336611464674411758 | [
[
4.177256,
0,
0
],
[
-1.964717,
3.687987,
0
],
[
0,
0.201016,
23.201602
]
] | [
[
0.12526312,
0.21521786,
11.6036316
],
[
0.04611144,
2.53962247,
1.82283386
],
[
2.23856749,
1.60115468,
21.58509999
],
[
0.08200308,
2.32774512,
7.76622583
],
[
2.02946417,
1.23890654,
15.2056107
],
[
0.00276873,
0.12635625,
... | [
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", "i... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1058760498143789509951683 | 10587604981437895099516832179771913900168472095456845738798437302755060820549672002540663170394240642688535086641191762509974020197214810584321260325241735 | 2025-04-16T15:43:22 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -313,128.744208 | [
[
0.95084,
-0.05719,
-0.18761
],
[
-0.8896,
0.80661,
0.02457
],
[
-0.48686,
-0.13877,
-0.29509
],
[
-0.17425,
-0.39291,
-0.34156
],
[
-0.89482,
-0.64927,
1.15588
],
[
0.74523,
-1.63819,
1.25712
],
[
0.51301,
0.54... | [
[
0.5640061907894569,
-0.08532084830385231,
0.04116061738270727
],
[
-0.08532084830385231,
0.44337645874459103,
-0.005262754797662072
],
[
0.04116061738270727,
-0.005262754797662072,
0.44254621745177963
]
] | true | null | null | null | null | null | 5.834691 | 1.322789 | null | CO_2127962688432659062632007 | 2127962688432659062632007208661630647392658127065434870253013756885774293468720255075764428669325443642037471786921793371988881674409714120252557542392613 | 11933802803397532453903845966653359740066782352126394836687059368865349897231695247119607016497924730644495401220545257024179308141599363785896568711705940 | [
[
18.551524,
0,
0
],
[
0,
18.551524,
0
],
[
0,
0,
18.551524
]
] | [
[
5.17149704,
8.53691045,
11.83809849
],
[
14.87010392,
0.74977839,
12.82949194
],
[
15.29680753,
3.40570733,
13.54470884
],
[
11.63100783,
8.67100087,
14.61509467
],
[
18.11309583,
9.43695619,
2.98399408
],
[
6.64678843,
0.9030... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1059057806411964967656093 | 10590578064119649676560930518485069891435624423785971834694658554349825380351262588714917021310052993190503242089614738971453934126772702561828252132456595 | 2025-04-16T17:14:02 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -33,350.909133 | [
[
-0.11211,
2.52135,
0.44523
],
[
-0.39263,
0.30802,
-0.10111
],
[
0.57498,
1.1642,
2.28018
],
[
0.32659,
0.15507,
-0.00041
],
[
-0.70961,
-0.66141,
0.60179
],
[
-0.22117,
0.64728,
0.46912
],
[
-0.21167,
0.28192,... | [
[
-0.022673348166168165,
-0.005025855420019275,
-0.0021196081687420076
],
[
-0.005025855420019275,
0.04764256225480706,
0.01174003137935394
],
[
-0.0021196081687420076,
0.01174003137935394,
0.048410749033072416
]
] | true | null | null | null | null | null | 2.990705 | 1.43574 | null | CO_6058800362062557867836178 | 6058800362062557867836178517379973913761398425576950917905651163871546760902159669445690589071289458502330328968355699507735888606054225898462224366240528 | 8076253850073985290974570621164505074830826285445304471264239128721745953629633795822501864250124092709704728536420665459657653343903245487508147094187212 | [
[
6.714481,
0,
0
],
[
0.347457,
8.751121,
0
],
[
-2.881934,
-2.836936,
8.150776
]
] | [
[
0.08702377,
-0.19407993,
-0.21434911
],
[
-1.14674279,
2.77986928,
4.04942778
],
[
3.33220953,
4.32775219,
-0.09745068
],
[
2.05128278,
-1.54469972,
4.01219503
],
[
2.51494021,
1.88331884,
1.02389233
],
[
1.80306147,
4.0020141... | [
true,
true,
true
] | Sb14 | Sb | A | [
"Sb"
] | [
1
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 14 | 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/9419/MD_1067905898355508395929419.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], "sub-config": "MP", "hash": "1067905898355508395929419279892617864131522726332667897478588375175791752048384072765815921182173455486195785628719126264991231838267788507647... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1058908411490857984919104 | 10589084114908579849191040046354750628418645215780673126041642256061004115460632139116288226100266470704919818669512122919308801663125085232531044178218104 | 2025-04-16T17:28:31 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -247,206.358036 | [
[
0.13468,
-0.45383,
-0.94224
],
[
-0.72993,
0.01298,
0.18738
],
[
-0.23849,
-0.1786,
-0.64898
],
[
0.85571,
-0.38302,
0.66134
],
[
-0.40785,
-0.20556,
0.04659
],
[
-0.2642,
0.24035,
0.59253
],
[
-0.04384,
0.1421... | [
[
0.7047811514626788,
0.01663645770847115,
-0.012282273206482527
],
[
0.01663645770847115,
0.517680327387662,
-0.008038079210820613
],
[
-0.012282273206482527,
-0.008038079210820613,
0.6869491936701045
]
] | true | null | null | null | null | null | 3.391331 | 1.122496 | null | CO_1293846738126030157156115 | 12938467381260301571561153507064503039817807282035226023295643612008594659000475747669359239010610627712317430698270304315211547050731139397751303330724185 | 3596690892144397417782862057153892975720990067029789172762573171641985859192558036608875896549056360596346845929791638586007660723068119889864505998829002 | [
[
17.94,
0,
0
],
[
0,
17.94,
0
],
[
0.009395,
0.014533,
17.939992
]
] | [
[
2.87672158,
0.01267413,
14.91453793
],
[
3.19765538,
5.99410731,
3.07147015
],
[
0.08747627,
5.96930061,
11.95723789
],
[
2.88786449,
12.27771614,
9.02650697
],
[
5.94694824,
-0.00215378,
5.82310612
],
[
6.07302993,
3.0502488,... | [
true,
true,
true
] | Ge15Sb62Te108 | Ge15Sb62Te108 | A108B62C15 | [
"Ge",
"Sb",
"Te"
] | [
0.08108108108108109,
0.33513513513513515,
0.5837837837837838
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 185 | 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/4905/MD_1064850008900002283554905.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1058992345119708325101778 | 10589923451197083251017780863978523437784233007929908206718284409505467639813714944168426603149738066404543703146895446438715013903082212602030606076296290 | 2025-04-16T16:04:57 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -82,629.026865 | [
[
0.23961,
-0.1861,
-0.19453
],
[
0.1611,
-0.25897,
-0.47386
],
[
-0.00028,
0.16398,
0.18943
],
[
0.16393,
-0.31301,
-0.30385
],
[
-0.10725,
-0.16782,
-0.06233
],
[
0.25171,
0.30733,
0.01862
],
[
0.07277,
0.06613... | [
[
-0.0611824181175845,
-0.0030523421120041217,
0.0028826366566005886
],
[
-0.0030523421120041217,
-0.06694479681175262,
0.006990841548455727
],
[
0.0028826366566005886,
0.006990841548455727,
-0.05293578312583131
]
] | true | null | null | null | null | null | 0.827829 | 0.389466 | null | CO_1618564346934158670869647 | 161856434693415867086964708965417078562068268788344433838536865903728502248156278320537060495945962099809518369017304329162360301898666742887136629144269 | 895510683068370667432183145478896554962239018332672261354563285029824576455397542270109412469770502769833666116605379298747990737620753453747709274709759 | [
[
12,
0,
0
],
[
0,
12,
0
],
[
0,
0,
12
]
] | [
[
0,
0,
0
],
[
3,
3,
0
],
[
0,
0,
6
],
[
0,
3,
9
],
[
0,
6,
6
],
[
0,
9,
9
],
[
6,
3,
3
],
[
9,
0,
3
],
[
9,
3,
0
],
[
9,
0,
9
],
[
6,
6,
0
],... | [
true,
true,
true
] | Ge16Sb10Te32 | Ge8Sb5Te16 | A16B8C5 | [
"Ge",
"Sb",
"Te"
] | [
0.27586206896551724,
0.1724137931034483,
0.5517241379310345
] | [
32,
32,
52,
52,
32,
32,
52,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
32,
52,
52,
52,
52,
32,
52,
52,
52,
52,
51,
52,
52,
52,
... | 58 | 3 | 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/1285/MD_5073117287515818233141285.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, 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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1058185865970813071884278 | 10581858659708130718842789440314678410290859107392759372062869671944465227295483595668149548432469359744214643986361737869204702397732133108253052462231381 | 2025-04-16T16:03:20 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -313,129.826183 | [
[
-1.03163,
1.34411,
-1.67701
],
[
0.10026,
-0.4862,
-0.07157
],
[
0.19502,
0.14226,
0.02321
],
[
-1.2462,
-0.26765,
-0.3759
],
[
-0.00763,
-0.80251,
-0.76843
],
[
-0.39476,
-0.1257,
0.01021
],
[
0.67611,
1.93327... | [
[
-0.42170162643554365,
-0.024053712204837433,
0.010256615976654209
],
[
-0.024053712204837433,
-0.41149065317654565,
0.10279595817140856
],
[
0.010256615976654209,
0.10279595817140856,
-0.4392008542069551
]
] | true | null | null | null | null | null | 2.934772 | 0.950759 | null | CO_1285097326290109198155345 | 12850973262901091981553458807305492991711348281722223681867808929222414549239658435864567805207226815212603698705246518294713711691245578274030940822128157 | 5965078279375980719357833219435593604151040946450984423368921240729028951817073518785933111227887646697999034808053483603485862263611894290047472609652080 | [
[
20.112988,
0,
0
],
[
0,
20.112988,
0
],
[
0,
0,
20.112988
]
] | [
[
15.98789461,
1.23887961,
20.08700202
],
[
6.97182537,
20.11079568,
10.58268999
],
[
10.01650938,
2.69465768,
5.27768828
],
[
8.31161184,
18.41730221,
8.18226521
],
[
3.67379816,
15.01579368,
7.39128173
],
[
16.96039781,
19.209... | [
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_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/8003/MD_1217429169592300569428003.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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1058410407248125347077814 | 10584104072481253470778142170180245954582193034629993701029540365289077934168718230065795528560949538609868372697062908694516423190002145535672501781286224 | 2025-04-16T16:03:20 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,760.790312 | [
[
0.24755,
0.68457,
-0.29222
],
[
0.57619,
0.59492,
0.60725
],
[
-0.39548,
-0.25687,
0.81276
],
[
-1.03123,
0.31611,
-0.74826
],
[
-0.34424,
0.17382,
-0.07653
],
[
-0.10329,
0.63957,
0.23868
],
[
-0.17817,
-0.465... | [
[
0.3334292724373917,
0.0020331542821501788,
-0.006226563667067913
],
[
0.0020331542821501788,
0.4146717040130643,
-0.05234466052274186
],
[
-0.006226563667067913,
-0.05234466052274186,
0.2156777036990373
]
] | true | null | null | null | null | null | 3.796209 | 0.958332 | null | CO_1047222529356033506199269 | 10472225293560335061992696045491563871316047395996525095547846456330867828224414511241942833590872123260611376631830117645178195794611317411335717308064267 | 6393111733156272206693042542386324101288081602303730997569677167409883331711460510117406155707927482709735480984877807896490937206465994721227597702383825 | [
[
16.917904,
0,
0
],
[
0,
14.651335,
0
],
[
0,
0,
23.759408
]
] | [
[
0.00673333,
2.15512347,
2.37777027
],
[
1.37682978,
4.06202402,
11.5923102
],
[
17.20310603,
10.55640408,
1.78794297
],
[
17.21249546,
10.56299718,
7.8928991
],
[
16.123693,
12.73499899,
16.08721004
],
[
4.00605816,
3.48984544... | [
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_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/8167/MD_4728871142888732527818167.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1058245195042112017125603 | 10582451950421120171256034747860624218525822066449066696409631595943956765387254316485169577698919635553475477375101919326143094291416013144809752012093923 | 2025-04-16T18:08:08 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -5,067.238316 | [
[
-12.66824,
0,
0
],
[
12.66824,
0,
0
]
] | [] | null | null | null | null | null | null | 12.66824 | 12.66824 | null | CO_2277181632305442215610736 | 2277181632305442215610736296326761712031261583698375018962556346746938362200762222613485246570571582024215434811097148291570380738610286025076939878173710 | 12336432444826265368999058081402948803030922967072680479220721327300295467648088824808422414590710801363542013907158894596623048987446676646900141515600756 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
9.1,
10,
10
],
[
10.9,
10,
10
]
] | [
true,
true,
true
] | Ge2 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32
] | 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/1038/MD_2585776378915383310431038.json | null | {"config-type": "dimer", "masses": [72.63, 72.63], "sub-config": "dimer", "hash": "2585776378915383310431038292510011379052172130563909994506746960103356331456599793815174036633646440478081836576147304431505222707722046642699062796627115", "id": "MD_2585776378915383310431038"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4645204297301972935007444 | 4645204297301972935007444448781435084350407565392366234997932242215882219643229517895134303165218001615815398465612913640342712031899091170170822378351851 | 2025-04-16T18:44:30 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.341768 | [
[
0.53215,
0.30109,
0.21132
],
[
-0.53215,
-0.30109,
-0.21132
]
] | [
[
-0.002440131453255686,
0.0017942328644096198,
0.0012592852229221423
],
[
0.0017942328644096198,
-0.004596003833482389,
0.0007126143685800063
],
[
0.0012592852229221423,
0.0007126143685800063,
-0.005111196402411004
]
] | true | null | null | null | null | null | 0.646912 | 0.646912 | null | CO_9825113128370671416853691 | 982511312837067141685369106656421223276207736742777321740970471406594255149665923211266983133386143012785265369621100652681355324670261144357673384407702 | 1196841093625145346016446555093430615221635544341328439952328646735349134953370300700111755993082380657177686404337429224713655744962535016224650722743644 | [
[
4.38,
0,
0
],
[
2.255867,
3.754393,
0
],
[
2.255867,
1.276308,
3.530794
]
] | [
[
0,
0,
0
],
[
4.89044945,
2.76689058,
1.94194023
]
] | [
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_... |
PO_4650045029500574930067970 | 4650045029500574930067970761476140686146710477733423081464023195834095320073742911822494955370351043430533502236626023642449226395631790154924588819216621 | 2025-04-16T16:09:45 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -114,930.258774 | [
[
0.90941,
0.01652,
0.11249
],
[
0.07063,
-0.15303,
1.05475
],
[
0.39806,
-1.15481,
0.35513
],
[
-0.51352,
0.24979,
0.02076
],
[
0.26907,
-0.16025,
-0.35841
],
[
1.44397,
1.5687,
0.75194
],
[
0.40194,
-0.14106,
... | [
[
0.23431409714713475,
-0.028204872763397826,
-0.05442611937477387
],
[
-0.028204872763397826,
0.344677307693282,
-0.005180813612256394
],
[
-0.05442611937477387,
-0.005180813612256394,
0.0647824092226257
]
] | true | null | null | null | null | null | 4.503429 | 1.432156 | 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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4628361854086590804275572 | 4628361854086590804275572046578204409256931537343205715506908516234323207025405572243044307298804435136693256423973475851624322489381463795736503208921585 | 2025-04-16T21:30:02 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,758.492153 | [
[
0.07215,
-0.17516,
0.19969
],
[
-0.17169,
0.76231,
0.64568
],
[
0.77093,
-0.15925,
-0.78573
],
[
-0.04675,
0.27236,
-0.37348
],
[
-0.48003,
0.64729,
-0.58528
],
[
0.74954,
0.31061,
-0.55863
],
[
-0.43898,
-0.23... | [
[
0.25732300583987855,
-0.05747971073263214,
0.03949759149230391
],
[
-0.05747971073263214,
0.29081246483441187,
-0.06744166848483812
],
[
0.03949759149230391,
-0.06744166848483812,
0.2515398953006109
]
] | true | null | null | null | null | null | 2.30498 | 0.90931 | 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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4632341712411895487072652 | 4632341712411895487072652338736905203949177369803498989075942680989886121023766236378898078138063464859093697546124414942769065832935192401702873980819816 | 2025-04-16T20:52:01 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.427275 | [
[
0.39684,
0.211,
0.14495
],
[
-0.39684,
-0.211,
-0.14495
]
] | [
[
0.0008224064925603175,
-0.0010194247551233318,
-0.0007005635155015947
],
[
-0.0010194247551233318,
0.002197499920012419,
-0.000372539270693233
],
[
-0.0007005635155015947,
-0.000372539270693233,
0.002483728848245256
]
] | true | null | null | null | null | null | 0.472243 | 0.472243 | null | CO_2713015597443645243592641 | 2713015597443645243592641385213579429096671580882506727936443375820547716728542774361106294040103972190547226699615384130267769765508499306819075487806573 | 4904898246064815823577307067151543308322232664738624903163922828393614278476871394705732482778020428660313510299295443391942998964111316522723065902766184 | [
[
4.38,
0,
0
],
[
2.449265,
3.631185,
0
],
[
2.449265,
1.302297,
3.38962
]
] | [
[
0,
0,
0
],
[
5.01040813,
2.66407898,
1.83039141
]
] | [
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_... |
PO_4641271438350539440055603 | 4641271438350539440055603053207832748023191420164919509236841573413350611751418920368212069624736237422225423451256511360962799584364621835833696727425908 | 2025-04-16T21:56:50 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -14,294.304341 | [
[
0.71723,
1.09711,
1.74236
],
[
0.84183,
-1.13892,
-0.36747
],
[
-0.63887,
1.10402,
0.61034
],
[
-1.04947,
0.50964,
-0.38219
],
[
1.27498,
-0.64882,
0.68319
],
[
-1.1457,
-0.92302,
-2.28622
]
] | [
[
0.010768887398686795,
-0.018230918349350457,
0.024762767843619325
],
[
-0.018230918349350457,
0.023533628302986137,
0.011638620314147495
],
[
0.024762767843619325,
0.011638620314147495,
0.019471669311335617
]
] | true | null | null | null | null | null | 2.718712 | 1.76488 | null | CO_9436148746662177082291612 | 9436148746662177082291612234937343744306582591826022861972685873533296371570329949216283132777283935504290095728428980737207645778630570134812302444401568 | 9719026490698724748504087828129631533176843270217326398991280179110735096130591680662382441831913714745444281791979711235568167319905789462304806735718591 | [
[
4.241661,
0,
0
],
[
-2.255927,
3.90738,
0
],
[
-0.611023,
-0.352774,
11.156283
]
] | [
[
2.07565888,
1.14823853,
0.7944166
],
[
-0.36997534,
0.11580166,
3.02636489
],
[
-0.27326046,
2.39004492,
4.48980147
],
[
1.67069938,
1.32493752,
6.7840576
],
[
-0.66662183,
0.0033245,
8.23142913
],
[
-0.45230791,
2.34711944,
... | [
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_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/3104/MD_9069567669392064714873104.json | null | {"config-type": "cryst", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76], "sub-config": "MP", "hash": "9069567669392064714873104418491718386849704648862022330747184259839218735894581374409365097957519485649702557015669074897850515870839152374034858966578730", "id": "MD_9069567669392064714873104"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1059824885415957247778729 | 10598248854159572477787292496417782519674467699205169773241411345004198272068188710914383102710070288784793951365871493676209964882947339929894380452389442 | 2025-04-16T21:51:46 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -252,622.000778 | [
[
-0.10302,
-0.14529,
0.45906
],
[
-0.00463,
0.45285,
0.16675
],
[
0.37556,
0.64279,
-0.25138
],
[
-0.2614,
0.00692,
-0.19499
],
[
0.38978,
0.53526,
0.08178
],
[
-0.51724,
0.20977,
-0.04385
],
[
0.92174,
-0.48627... | [
[
0.2707369184501724,
-0.004817857155594506,
0.02391967136008907
],
[
-0.004817857155594506,
0.1588477388644564,
-0.12939358943321524
],
[
0.02391967136008907,
-0.12939358943321524,
0.2787588727283559
]
] | true | null | null | null | null | null | 2.113336 | 0.904548 | null | CO_9993997050250093395646318 | 9993997050250093395646318927095404040749514225953361113559315701586014515332597635325944228019369578236178253671573282519938824900010748957056352772391240 | 9858198595876215775930582150847160475789727731474263266256530801657382612742329723258476800641133118338700810823631776703915597464496037205192475753769954 | [
[
16.939962,
0,
0
],
[
0,
14.670432,
0
],
[
0,
0,
20.85686
]
] | [
[
2.25924885,
2.52303557,
0.20372981
],
[
16.77640667,
0.78269689,
17.85610012
],
[
0.36976549,
0.52126979,
7.95862321
],
[
0.10999117,
3.57186876,
14.24659108
],
[
2.74937277,
6.99059288,
4.34037514
],
[
2.71149502,
4.80952509,... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1059822510090059805483503 | 10598225100900598054835035211479033016030400922239581386363598983642752281588169693916294796713078856119056670749840786970615251400731362304731236747913443 | 2025-04-16T15:43:19 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -82,622.009748 | [
[
0.15723,
0.50948,
0.41412
],
[
-0.11762,
-1.6317,
0.24289
],
[
-0.26927,
0.41891,
-0.33471
],
[
-0.42269,
-1.63816,
0.22697
],
[
-0.07214,
-0.34708,
0.91473
],
[
0.17103,
-0.04086,
0.04932
],
[
-0.37732,
0.4208... | [
[
-0.14790603850216952,
-0.016146295378418857,
0.0011993075164693956
],
[
-0.016146295378418857,
0.3671157507832005,
0.022073217595044183
],
[
0.0011993075164693956,
0.022073217595044183,
0.08269607939691043
]
] | true | null | null | null | null | null | 5.353301 | 1.2403 | null | CO_4824535241172196433566107 | 4824535241172196433566107864190697166905014324419471675934428626149950138684714625378034141102319606715419845582111851145653551848744711573844976991740427 | 11421419531209092898714362627011302950471990329512273814798767612631334265946007180890361160866408872410478356923341519182633898259256895938662695569807595 | [
[
12.350706,
0,
0
],
[
0.453134,
11.730642,
0
],
[
0,
-0.202789,
11.998286
]
] | [
[
2.93077133,
-0.1646402,
2.79570862
],
[
-0.06525087,
2.97895832,
8.98200089
],
[
3.32727377,
-0.19809721,
9.21374778
],
[
3.00514113,
2.96358682,
5.89091846
],
[
0.35723914,
5.89525464,
-0.04702128
],
[
0.43589856,
8.96640642,... | [
true,
true,
true
] | Ge16Sb10Te32 | Ge8Sb5Te16 | A16B8C5 | [
"Ge",
"Sb",
"Te"
] | [
0.27586206896551724,
0.1724137931034483,
0.5517241379310345
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 58 | 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/2112/MD_7404548677697602877112112.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, 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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1019170521120304322376197 | 10191705211203043223761974888852076376748383473689936805975504754439888030891654916110808242340424383620547933143218560831801874250127729141870726647539685 | 2025-04-16T16:00:34 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -4,910.973705 | [
[
0.2857,
0.00001,
0.00002
],
[
-0.2857,
-0.00001,
-0.00002
]
] | [] | null | null | null | null | null | null | 0.2857 | 0.2857 | null | CO_1238294833012621524430474 | 12382948330126215244304747670308945941115251196178408125749368117657367303754008918871873352732544047155093428248428026423527173183246324693915366880547377 | 783372558186365299454866745131043161877689944854951341759903780016302726259719118186177762562642823806403276696198217834575973310691734017491235586030424 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
7.2,
10,
10
],
[
12.8,
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_... |
PO_4655261839595462922120683 | 4655261839595462922120683589811250490231091764806372808351568566739357618564588672013096682054153079874005550717007797535315099336537776306727850532085922 | 2025-04-16T20:36:09 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -328,000.921917 | [
[
0.24448,
-0.63654,
0.37118
],
[
-0.30871,
-0.02932,
0.07591
],
[
0.04444,
-0.63604,
-0.27142
],
[
0.23581,
0.12691,
-0.1612
],
[
-0.11914,
-0.04835,
0.41761
],
[
-0.17818,
-0.13884,
-0.35653
],
[
0.16986,
0.526... | [
[
-0.12400951565314677,
0.041185905041795215,
-0.01780629186329683
],
[
0.041185905041795215,
-0.027708202757055173,
-0.06647882960737359
],
[
-0.01780629186329683,
-0.06647882960737359,
-0.08478891250330853
]
] | true | null | null | null | null | null | 1.76251 | 0.587817 | null | CO_1175093295022317826161724 | 11750932950223178261617240960144551807416573547480867330822243656535464788495951249801991686205178700998751599766068107285300617901793911090919699181763976 | 12013195011835401164211173327875076348536993083848631121084510118905519303917424737671025951028936734400821680526767025183549788884733200539164809888909495 | [
[
18.022014,
0,
0
],
[
0,
18.022014,
0
],
[
0,
0,
24.029352
]
] | [
[
4.39737142,
0.47349237,
1.22857271
],
[
3.82120763,
3.71192214,
4.24317506
],
[
12.35070246,
15.06070875,
2.55227762
],
[
0.41553358,
9.28602293,
9.67565888
],
[
12.99639518,
13.7910038,
11.92338849
],
[
3.58378562,
0.74090302... | [
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_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/3083/MD_1721552592654188259573083.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4663049966530940880702002 | 4663049966530940880702002294933743151238465866482991810128071738907224554250531331504857003987713225232361885169841686126743399349032947622833918250130564 | 2025-04-16T21:21:56 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -378,935.813376 | [
[
0.28067,
0.21496,
0.07025
],
[
0.22058,
0.20855,
0.36588
],
[
-0.3272,
-0.44689,
0.41914
],
[
-0.45583,
-0.25218,
0.0345
],
[
0.15148,
-0.12074,
0.44363
],
[
0.35826,
-0.71179,
0.51122
],
[
0.20667,
0.4258,
... | [
[
0.25288297735413773,
0.043182993517508,
-0.00641447064109419
],
[
0.043182993517508,
0.39443639186849516,
-0.007243308357039167
],
[
-0.00641447064109419,
-0.007243308357039167,
0.3001501112991879
]
] | true | null | null | null | null | null | 2.143516 | 0.649013 | null | CO_4693438635460205464501473 | 4693438635460205464501473974446364624358278510447112322262952340805183169558727570858808353572019356171424175426512130595681167503809961520703991881804658 | 1738372912109682962254752532960930180813835315237972835582379246136071906728696850853954551964597243015843292960091612384186111487834173019146299443929936 | [
[
16.700528,
0,
0
],
[
0,
17.713576,
0
],
[
0,
0,
25.050745
]
] | [
[
1.13204529,
0.16354945,
2.87953304
],
[
16.26609717,
3.212481,
0.07507708
],
[
14.94470129,
8.5914032,
9.78928003
],
[
14.52459951,
1.89685829,
11.04489852
],
[
14.2269961,
4.02677409,
14.9446983
],
[
0.10239094,
1.77153474,
... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1060978782496725407204968 | 10609787824967254072049687938045225370201705006816654979677307818981034582177353867976114632072532238523568250520078047048354342258839923396617420453216934 | 2025-04-16T22:04:30 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.427594 | [
[
0.42369,
0.23972,
0.16825
],
[
-0.42369,
-0.23972,
-0.16825
]
] | [
[
0.0010190776449411681,
0.0011007287105528896,
0.0007725205087468855
],
[
0.0011007287105528896,
-0.0003034885416568638,
0.0004371536723275554
],
[
0.0007725205087468855,
0.0004371536723275554,
-0.0006195511237106011
]
] | true | null | null | null | null | null | 0.51506 | 0.51506 | null | CO_6996706771643466459461685 | 6996706771643466459461685486573447717910415118964686738786214020474457616746501047387731232373678324938635832893081876832660723001282224668280490010233234 | 10551295875913609511449190694300072141468046726317326913720908451414317388577269503078451311961421198974469524036401162839445011333138118888686298760652764 | [
[
4.28,
0,
0
],
[
2.204363,
3.668676,
0
],
[
2.204363,
1.247169,
3.450182
]
] | [
[
0,
0,
0
],
[
4.69190996,
2.65455997,
1.86309828
]
] | [
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_... |
PO_1060614638393193846287332 | 10606146383931938462873325835793371293073888399947718734925047214274552614951782820193750277223698525118015460784863324151374675313226489336714042881343667 | 2025-04-16T18:04:10 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -232,965.647839 | [
[
0.12072,
-0.33221,
1.328
],
[
-0.33756,
-1.694,
1.40081
],
[
-1.18551,
0.05948,
0.72747
],
[
-1.07187,
-0.13826,
0.26528
],
[
0.62505,
0.68259,
-0.98965
],
[
-0.83077,
-2.06272,
-0.5136
],
[
0.31723,
-0.21301,
... | [
[
0.9596701305301759,
0.0038861411014194697,
-0.007223408630748178
],
[
0.0038861411014194697,
0.9476592749689193,
-0.015803580883712563
],
[
-0.007223408630748178,
-0.015803580883712563,
0.874956992352997
]
] | true | null | null | null | null | null | 2.554039 | 1.111755 | null | CO_6447410797013049529584834 | 6447410797013049529584834560520311527139433562014904002395432258524233638623872846790790919805355486898244324895352201350987985353504663253007523183605444 | 8888941226852692383527874209430982051178978066966085646412517181651064407854831559367331552778747387649736409283308234067870052674628344833927174281093687 | [
[
17.877622,
0,
0
],
[
0,
17.887066,
0
],
[
0.053448,
0.082776,
17.939729
]
] | [
[
0.05011467,
0.07320473,
0.03724288
],
[
0.09963222,
3.00653574,
2.79635526
],
[
3.06738938,
2.85013197,
-0.08379647
],
[
3.05990285,
0.06374825,
8.8344913
],
[
0.02226032,
2.97133011,
14.8943703
],
[
3.06489012,
3.15553783,
... | [
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_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/4092/MD_5467819520593778606574092.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1060995881129657212504975 | 1060995881129657212504975003708122051407814438949929679330012079733031466107909395558769393294249986180105609659504655450996767331481258308263016330222649 | 2025-04-16T20:57:06 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -252,619.685858 | [
[
-0.03337,
1.08992,
0.36587
],
[
-0.69989,
0.45055,
0.10805
],
[
-0.55273,
0.05321,
0.61013
],
[
-0.2246,
0.43893,
-0.35016
],
[
0.16358,
0.33798,
0.3554
],
[
-0.7232,
-0.42057,
0.81301
],
[
0.13398,
-0.05013,
... | [
[
-0.016866947152399708,
-0.07895049652305719,
0.12518736694263063
],
[
-0.07895049652305719,
-0.09313418417011698,
-0.0664060342268239
],
[
0.12518736694263063,
-0.0664060342268239,
-0.04041462883266228
]
] | true | null | null | null | null | null | 2.705259 | 0.875261 | null | CO_6201348908540926747432899 | 6201348908540926747432899339817367019348122678611168572209654081676861865378839569862390874303850395984984973024468391537184317398404180921979689007499406 | 4255071305692546829896132427358558401466668316201008319409005306831777758665599399324764292239647890033183545932744181730925549191671986630386476289652943 | [
[
17.121221,
0,
0
],
[
0,
14.827407,
0
],
[
0,
0,
21.08003
]
] | [
[
2.40691837,
0.58446673,
19.56779081
],
[
0.29635121,
1.83465438,
2.31148853
],
[
0.36682216,
13.91139945,
5.16494463
],
[
0.18134797,
1.47731387,
13.27390517
],
[
2.44417415,
2.88240344,
16.14650194
],
[
2.44708475,
5.37122819... | [
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_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/8373/MD_6618865922658743579828373.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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1060554308050441036542941 | 10605543080504410365429417447354138531004706073674082379847561767473884576411961179070088571661826910421825376988010123141512062593235838311508547906993932 | 2025-04-16T15:14:08 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -284,192.974788 | [
[
0.22284,
-0.03653,
-0.15781
],
[
0.09895,
-0.04825,
-0.24951
],
[
-0.09211,
-0.48609,
0.09038
],
[
0.14435,
0.3335,
-0.01947
],
[
0.23906,
0.03161,
-0.2821
],
[
0.20705,
0.29395,
-0.08293
],
[
-0.26469,
-0.0550... | [
[
-0.05461363871393468,
-0.0089084896083219,
-0.022311037862183983
],
[
-0.0089084896083219,
0.07198182809680798,
-0.03021265937877776
],
[
-0.022311037862183983,
-0.03021265937877776,
0.03112643837432979
]
] | true | null | null | null | null | null | 1.682057 | 0.696705 | null | CO_5445167889070946733002786 | 5445167889070946733002786853821007558140900600387330836360496019674020418894565129575878365198005169549226000937776256189956619990693903414739341930102032 | 3533941283644317852999974910334548805478455522287216934942679254716825416300690112623563727556870048667247442139994149925332265281782328346450614555718884 | [
[
18.025465,
0,
0
],
[
0,
18.025465,
0
],
[
0,
0,
18.025465
]
] | [
[
7.03441969,
16.21830398,
14.30059279
],
[
3.93423799,
0.43392702,
3.45070489
],
[
9.85616203,
9.51301126,
2.84333685
],
[
17.94510748,
14.03880896,
15.73030057
],
[
16.94299978,
10.3832086,
10.90230595
],
[
5.30145149,
5.24326... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1019897687391185983390324 | 10198976873911859833903242166822259846571068998790908135254807890611659425815466502859530034494845597226625296188362156379142746186666922756050238897975382 | 2025-04-17T18:06:06 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -9,319.40872 | [
[
0,
0,
-0.04286
],
[
0,
0,
-0.04286
],
[
0,
0,
-0.04286
],
[
0,
0,
0.04286
],
[
0,
0,
0.04286
],
[
0,
0,
0.04286
]
] | [
[
0.0019878685009889273,
-5.098847166686165e-7,
2.5801395301303484e-7
],
[
-5.098847166686165e-7,
0.0019873709026509735,
-1.2286378714906425e-7
],
[
2.5801395301303484e-7,
-1.2286378714906425e-7,
-0.0027224403684063944
]
] | true | null | null | null | null | null | 0.04286 | 0.04286 | null | CO_9168993955260328499807844 | 9168993955260328499807844573382015642770201317501403768906742868668142024785951905668149199447701202104634036101757274153217208239473375705514145875982252 | 3638579350461544119966171764362913440566258526977526945603950968400074651745808767415190876907668603335925073877084234992388456740349448197079334720640012 | [
[
4.139452,
0,
0
],
[
-2.069726,
3.58487,
0
],
[
0,
0,
10.6267
]
] | [
[
0,
0,
8.1081721
],
[
2.06972807,
1.19495547,
1.02370189
],
[
-0.00000207,
2.38991453,
4.56594231
],
[
0,
0,
2.5185279
],
[
2.06972807,
1.19495547,
6.06075769
],
[
-0.00000207,
2.38991453,
9.60299811
]
] | [
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_... |
PO_1061281167775454506516536 | 1061281167775454506516536641021852808139584502564008449715068388151684375528070577054181275918321485198209136703063684332651730047751790823637213235742901 | 2025-04-16T21:51:00 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -99,400.908864 | [
[
0.37289,
-0.64458,
-0.24019
],
[
0.62743,
0.30505,
0.20196
],
[
0.14397,
0.07395,
-1.00635
],
[
0.69311,
-0.18684,
-0.2465
],
[
0.25763,
0.22561,
0.35412
],
[
0.63122,
0.145,
-0.07284
],
[
-0.72997,
-0.36301,
... | [
[
0.003133809243801055,
0.012726857913884398,
-0.03389351293200908
],
[
0.012726857913884398,
-0.14294637238583568,
-0.004308080799379017
],
[
-0.03389351293200908,
-0.004308080799379017,
-0.039461097955020195
]
] | true | null | null | null | null | null | 2.062023 | 0.821742 | null | CO_7956464898835714433077211 | 7956464898835714433077211535647858418781490229419786019162811790104463247164499939516424839623111566939621047346365068139367054764938649546794136429193130 | 10317687672434852886939709623777810727521085827473900562036060329003610183330567434116117669696453762390011456008993385568683598135681902587774451442051124 | [
[
12,
0,
0
],
[
-0.079822,
12.089951,
0
],
[
0.251568,
0.001661,
11.997363
]
] | [
[
-0.02778399,
0.23187947,
0.30744442
],
[
-0.09651147,
3.09006579,
3.02182381
],
[
3.18298709,
0.00717431,
3.26695393
],
[
2.8918186,
2.97973806,
0.09002821
],
[
0.07959422,
0.21896547,
6.05697669
],
[
0.06097395,
3.07109101,
... | [
true,
true,
true
] | Ge32Te32 | GeTe | AB | [
"Ge",
"Te"
] | [
0.5,
0.5
] | [
52,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
32,
32,
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_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/2376/MD_6817163551353973534622376.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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1061888801383671355685854 | 10618888013836713556858543512957148291539009716927631381416436584490857162724986514667132462567441417534369283134863374369240019645181920762477264443137277 | 2025-04-16T18:24:30 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -232,960.469356 | [
[
0.3515,
3.05617,
-0.02689
],
[
-0.80917,
-2.50865,
-0.3438
],
[
0.21226,
-0.01471,
-0.55936
],
[
2.16584,
1.18766,
-1.07559
],
[
0.14223,
-0.45186,
-0.45969
],
[
0.9318,
0.88325,
1.73467
],
[
-0.22912,
0.70395,... | [
[
1.1618560852313433,
0.00600249428891925,
0.030538652626362035
],
[
0.00600249428891925,
1.2123422509629973,
-0.007988125420782564
],
[
0.030538652626362035,
-0.007988125420782564,
0.8659771238633228
]
] | true | null | null | null | null | null | 3.9605 | 1.287717 | null | CO_3562775211855526773566213 | 3562775211855526773566213242441394088511735852637460923905928285528693978534465849872809524132980171034316318746150602221056256919565440890571729615170468 | 9902879793646423900003747172123180322873337834956522575265715531424125764562224764160483751766308033615925993988768524944646138797951307062697594354002322 | [
[
17.85,
0,
0
],
[
-0.101901,
17.773218,
0
],
[
0,
0,
17.911115
]
] | [
[
2.82212515,
-0.2809768,
2.90598885
],
[
-0.00209852,
0.02354951,
5.9041483
],
[
-0.00361654,
3.03427932,
8.85978677
],
[
2.79990141,
-0.09409142,
8.97189244
],
[
-0.0397764,
0.06030453,
11.99897834
],
[
-0.08572155,
2.75943428... | [
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_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/4092/MD_5467819520593778606574092.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1061686967406672958721910 | 10616869674066729587219107722631527177090496780678324562543130181278460484036585584079831256049243395537471064794486410867568193538936029771152620196837279 | 2025-04-16T15:44:05 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -60,309.743809 | [
[
0.48171,
2.36543,
-0.16943
],
[
0.00862,
0.41367,
0.092
],
[
-0.22721,
-0.05482,
-0.03581
],
[
-0.16351,
0.66185,
0.10627
],
[
-0.04391,
0.142,
1.14442
],
[
-0.90089,
-0.21716,
-1.49565
],
[
0.09276,
0.05161,
... | [
[
-0.08046350267930587,
0.00458885678595256,
-0.005589635387801788
],
[
0.00458885678595256,
-0.011047716903048397,
0.00832412772909314
],
[
-0.005589635387801788,
0.00832412772909314,
0.029737617978168873
]
] | true | null | null | null | null | null | 2.789261 | 1.12328 | null | CO_6180454006262928946318661 | 6180454006262928946318661435234983724334383774501563944671843623959595781269228384926077704930521995863393568624292379611155417651332881058922710530810039 | 12232756064085049587596714315955766156399242414861825153239856110430320250473060362525487254586412272950271716002202179843653002134067823164869114119722281 | [
[
6.142964,
0,
0
],
[
-0.038322,
6.196284,
0
],
[
-0.346333,
-0.690232,
37.13633
]
] | [
[
2.99831178,
1.79572976,
33.92823386
],
[
3.14921394,
2.15613451,
27.65386523
],
[
2.97416236,
2.46843451,
21.50100666
],
[
2.93945979,
2.75972446,
3.15781355
],
[
-0.47981747,
2.6965748,
30.58655834
],
[
0.10144506,
5.9004703,... | [
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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1061649026617348360712301 | 10616490266173483607123015690913585847886765058587139662063853562180818579680390827879424976008486421262245980927435035991685544015780773918282963765032819 | 2025-04-16T16:29:01 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -2,274.90513 | [
[
-0.19347,
-0.30174,
-0.95634
],
[
-0.15465,
-0.19034,
-0.94013
],
[
0.03997,
0.2215,
1.06998
],
[
0.30816,
0.27059,
0.82649
]
] | [
[
-0.0056986599661959375,
-0.000746988623080385,
-0.0005507386103271335
],
[
-0.000746988623080385,
0.006927634886002828,
0.0015407242504891948
],
[
-0.0005507386103271335,
0.0015407242504891948,
-0.000028431594579860945
]
] | true | null | null | null | null | null | 1.093397 | 1.002234 | null | CO_1213621390463597794329488 | 12136213904635977943294886092269207330627355440135301595784141553544876002979706242500280441154707670534134226993360646790919927603011069176158319438157836 | 6821104914325637464842886208153180281474072362878382151315321522286592657930899834783288945098788343568527204603067178449074081773753791647984964576880274 | [
[
3.196941,
0,
0
],
[
0.340929,
4.415039,
0
],
[
0,
0,
9.031863
]
] | [
[
1.82064294,
2.29811169,
6.79788588
],
[
1.77266319,
2.16629187,
2.3328128
],
[
1.62971465,
-0.0298854,
-0.24898137
],
[
1.23430335,
-0.05212837,
4.33732641
]
] | [
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_... |
PO_4669189767635291019489712 | 4669189767635291019489712675130449690313928533462471629174282665570574539176586072354384132183756953986882322458090437926024044608708734681237970269493697 | 2025-04-16T21:43:25 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -9,318.258169 | [
[
-0.02856,
-0.21227,
-0.44453
],
[
0.11143,
-0.68436,
-0.09633
],
[
-0.04586,
0.33964,
0.62387
],
[
-0.08578,
0.90336,
1.5784
],
[
-0.15712,
-0.15648,
-0.70521
],
[
0.20589,
-0.18989,
-0.95619
]
] | [
[
-0.021701031208220093,
-0.002017262761825044,
0.0016943702779890091
],
[
-0.002017262761825044,
0.054615390971538245,
0.057184482780250775
],
[
0.0016943702779890091,
0.057184482780250775,
0.02322032089743631
]
] | true | null | null | null | null | null | 1.820649 | 0.910258 | null | CO_1915092696437886045476506 | 1915092696437886045476506151776938626879514893798478876247787152106196354106278741920775447035478021605900202915427551570161376852050982027449374354986652 | 193339739111113781054378032542204416147412480771301817444824721594084507012618445293638056815186090273867028709991670839777681439813063259252109183566423 | [
[
4.362378,
0,
0
],
[
-2.143899,
3.411073,
0
],
[
0,
-0.962804,
10.495399
]
] | [
[
0.07678148,
-0.10229717,
0.00080815
],
[
2.10152782,
0.97829737,
3.4449363
],
[
0.02548077,
1.53269925,
7.04520451
],
[
0.05452238,
2.14969619,
1.28852014
],
[
-0.05446877,
-0.33435657,
5.08884114
],
[
1.99931159,
0.31471208,
... | [
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_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/0641/MD_6629080063218360419620641.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "6629080063218360419620641325356274678003017481854764860153739821847178833432843768938534957833094961841664050774119712630198030280641681056726670201880861", "id": "MD_6629080063218360419620641"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4673072060787559281945921 | 4673072060787559281945921094637758508406295385882131000853955529987910048988815871014152923789958690591268468651643412895840922478124592278114546417030466 | 2025-04-16T17:03:28 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.404422 | [
[
0.60809,
0.33016,
0.2284
],
[
-0.60809,
-0.33016,
-0.2284
]
] | [
[
0.005715265129199145,
-0.000834526554981768,
-0.0005774653895603409
],
[
-0.000834526554981768,
0.006799038749845607,
-0.00031360734446885696
],
[
-0.0005774653895603409,
-0.00031360734446885696,
0.007035355460574542
]
] | true | null | null | null | null | null | 0.72866 | 0.72866 | null | CO_1931064623878595378768388 | 1931064623878595378768388557859303460971168127013569898354544755399098274612181355872576633509094379438787181128684084091934973994461864499562014146490731 | 7890675811246763765195761234495233059918996574177304711508683515517868682030041800172482191897252360262037988504861201866591452357222880783741626909087460 | [
[
4.28,
0,
0
],
[
2.331055,
3.58951,
0
],
[
2.331055,
1.26566,
3.358971
]
] | [
[
0,
0,
0
],
[
4.82874135,
2.62179053,
1.81384098
]
] | [
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_... |
PO_4680452500114396877448675 | 4680452500114396877448675670160357778975513051817417898983564417416202547492701718545439724889381288194930299396334187678594646531376102754115758591949133 | 2025-04-16T16:09:56 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,758.653854 | [
[
-0.01247,
0.1735,
-0.10087
],
[
-0.03739,
0.46569,
-0.59163
],
[
-0.25869,
1.6585,
0.17879
],
[
-0.28681,
0.05473,
-0.1439
],
[
0.1038,
0.74273,
0.1826
],
[
0.46296,
-0.3539,
-0.52614
],
[
-0.37373,
0.07795,
... | [
[
0.05576935485248869,
0.0741840821539528,
-0.12689745108382153
],
[
0.0741840821539528,
0.13552686178576173,
-0.02511730974272147
],
[
-0.12689745108382153,
-0.02511730974272147,
0.05096040420088854
]
] | true | null | null | null | null | null | 2.813172 | 0.880672 | null | CO_9408443084255241100276733 | 9408443084255241100276733604903833036866764868355509561260427502392576333842198123167506084424246004666205886892047018932431015062210881540861697605874727 | 4228614636840248769431180305386170959795094982741242729808786633677279092340978066233723695821625110747321912989895638974168345984045380986987630750670095 | [
[
17.145865,
0,
0
],
[
0,
14.848755,
0
],
[
0,
0,
24.079555
]
] | [
[
-0.00696122,
3.51480425,
8.91415494
],
[
0.42977825,
5.13986685,
22.81029758
],
[
2.57520605,
13.24960348,
8.2878698
],
[
8.79922363,
3.2571338,
16.78689321
],
[
4.46925832,
8.19171661,
12.32969534
],
[
6.41831452,
0.03388486,... | [
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_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/8167/MD_4728871142888732527818167.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4679288109207764848935565 | 4679288109207764848935565404713523979205672464603610128078326504117389350743130763540172017509624264467240283812805567508262145458029340827547287162309947 | 2025-04-16T20:09:34 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -335,385.451744 | [
[
-1.05006,
-0.21159,
0.67879
],
[
1.60575,
-0.99877,
-0.343
],
[
-0.06364,
-1.0621,
0.297
],
[
-0.56586,
-0.07298,
0.04103
],
[
-0.45087,
0.21667,
-0.86288
],
[
-0.51036,
0.34331,
-1.60688
],
[
0.30104,
0.48741,... | [
[
-0.06490210059214009,
-0.06736646100137923,
-0.04694698631483517
],
[
-0.06736646100137923,
-0.1681325012012747,
-0.04641492643138898
],
[
-0.04694698631483517,
-0.04641492643138898,
-0.11894996915767406
]
] | true | null | null | null | null | null | 3.444462 | 1.064619 | null | CO_1215268088993918870169506 | 1215268088993918870169506730059161822788892416703414960628768206902263369744029130850349270742574225868544328220150067474114766629020807472300192041429643 | 10489208340613643446911243369935864987371888170294273329150583761066672031315692413238296032343332649935097144040139881682766740039481091586244405289384291 | [
[
18.9,
0,
0
],
[
0,
18.9,
0
],
[
0,
0,
18.9
]
] | [
[
14.3501652,
2.1437892,
5.2599267
],
[
-3.6906408,
6.4482075,
1.298619
],
[
8.3254878,
9.115281,
18.0051039
],
[
4.1456394,
11.0830923,
19.2134943
],
[
11.9885346,
16.7768874,
21.3414831
],
[
14.4367461,
0.9380448,
14.70051... | [
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_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/2573/MD_1116411892424833824222573.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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4679932380455560168418354 | 4679932380455560168418354691864784617232304690925438480143126742507357949291519703959284362753711677067751983067704894588120006713361283043718413933014718 | 2025-04-16T16:10:10 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,094.230436 | [
[
-48.82643,
0,
0
],
[
48.82643,
0,
0
]
] | [] | null | null | null | null | null | null | 48.82643 | 48.82643 | null | CO_9364216396150503705340435 | 9364216396150503705340435333843477167847144546267045528310392418362083618164462540663910151161643885662286704332478343580602671283471554521137037891640789 | 1350077116004487215788095480403819063445280919946712688686333748189970917276263277707888512737307971613625546612538431122296034883837809135016904925737217 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
9.15,
10,
10
],
[
10.85,
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_... |
PO_1020680470276647060018853 | 10206804702766470600188534796206453852989539193490730447735572767882958422600024026553159217008357779678844634336333768716959978686510916383940550118992015 | 2025-04-16T15:43:22 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -310,603.974906 | [
[
0.68978,
0.85172,
-0.68568
],
[
0.05858,
-0.1938,
0.26855
],
[
0.41109,
0.33018,
0.3104
],
[
-0.40144,
-0.00327,
-0.22329
],
[
0.27733,
-0.72081,
-0.02524
],
[
-0.2888,
-0.17748,
0.36458
],
[
-0.77746,
-0.00218... | [
[
0.20549422183724644,
-0.04885844763866705,
0.006224661323756101
],
[
-0.04885844763866705,
0.22735185741283206,
0.009151557535292176
],
[
0.006224661323756101,
0.009151557535292176,
0.11203958134624989
]
] | true | null | null | null | null | null | 2.069501 | 0.645901 | null | CO_7070149482159958269419726 | 7070149482159958269419726205839758685514535142318165268128077680794853499167973801425010713497304227779469718068732284054735674033056127303810877447995650 | 8567010031642386786168204335935995648426570977675384227540817963970533712586177010333131425565170891332604365861270219904512578363273602181149579608780559 | [
[
17.702773,
0,
0
],
[
0,
17.702773,
0
],
[
0,
0,
23.603698
]
] | [
[
15.832298,
14.44130262,
-0.30342554
],
[
-0.07583868,
3.47328406,
2.88104377
],
[
2.80601344,
3.05399388,
-0.31869713
],
[
1.2800167,
16.93980119,
6.32775017
],
[
2.37560592,
1.11125617,
9.32346071
],
[
16.4342985,
0.99514368,... | [
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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1020820614112942207675013 | 10208206141129422076750132397706043654506985385688611047660762503774610075214127211564805529412244310495232056268261918804503569289297559125470775639748443 | 2025-04-16T18:47:53 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -114,919.246298 | [
[
-0.02486,
-0.02412,
-1.02514
],
[
-0.10782,
-0.08293,
-0.52509
],
[
-0.1834,
-0.02991,
0.28965
],
[
0.29402,
-0.20995,
0.26218
],
[
0.30303,
-0.65789,
-0.19624
],
[
-0.34126,
0.28309,
-0.37313
],
[
-0.23467,
-0... | [
[
-0.7887717720111364,
0.0015724505541876667,
-0.0630150633784076
],
[
0.0015724505541876667,
-0.72228557557775,
-0.09024581367744611
],
[
-0.0630150633784076,
-0.09024581367744611,
-0.8235747492233813
]
] | true | null | null | null | null | null | 2.133354 | 0.748813 | null | CO_9336871352943001104200452 | 9336871352943001104200452252424953836706277883825564463726859024786577528989558113111224216704434075085364029393983036099242290823097092221449887711717650 | 7894222108706508684328551894924280672188052324743756228229841105207616924969437012578734937452041733761652808308856184813543924394934171375048146443302163 | [
[
9.142294,
0,
0
],
[
-4.571147,
7.917459,
0
],
[
0.853567,
1.072282,
44.58296
]
] | [
[
2.49593327,
6.91830812,
10.6562191
],
[
-1.87287908,
4.40137777,
25.70733723
],
[
0.35192776,
5.64882459,
15.12668625
],
[
7.27113279,
1.78909665,
14.95557685
],
[
2.96711088,
7.48895974,
29.93620932
],
[
5.24066705,
3.2770980... | [
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,
52,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
51,
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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4689038733232351791407768 | 4689038733232351791407768168776797272029617160103713210058101455271554261538479637696783016123547944926809555942169630652045601954587478745512518700881987 | 2025-04-16T17:57:37 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,412.656049 | [
[
0.08469,
-0.13697,
-0.05642
],
[
0.11438,
0.40879,
0.21444
],
[
-0.48872,
0.23159,
0.21484
],
[
-0.31858,
0.4441,
0.88927
],
[
-0.02897,
-0.44598,
-0.6536
],
[
0.6372,
-0.50153,
-0.60854
]
] | [
[
-0.0019705262065217648,
-0.007515565178067329,
-0.010141379253088768
],
[
-0.007515565178067329,
0.010364888064020316,
0.0152926874716026
],
[
-0.010141379253088768,
0.0152926874716026,
0.007239990655715138
]
] | true | null | null | null | null | null | 1.0438 | 0.679596 | null | CO_5909873619828547471192443 | 590987361982854747119244317266148296392027238950617512541366238760430973260038100111656660088214615203423653479219690804097372982700951259271529659016444 | 7710250293227065525477063564508271697230961341634198672652240546509541459477928034081935155396056603641760043938483929594631248499714671060484260566524096 | [
[
7.6206,
0,
0
],
[
0,
4.312856,
0
],
[
0.20923,
-0.264715,
5.780353
]
] | [
[
6.21731343,
2.0331908,
1.82808866
],
[
5.14419704,
-0.13979384,
3.74333926
],
[
0.26754861,
0.06577633,
-0.03524281
],
[
2.55509997,
-0.07133895,
1.73764348
],
[
1.548893,
2.21696068,
3.86702147
],
[
3.84899861,
2.24793682,
... | [
true,
true,
true
] | Te6 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52,
52,
52,
52
] | 6 | 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/5144/MD_3287370592821208360005144.json | null | {"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "3287370592821208360005144568530798825038890902917059901490719146671833252202650248016836067700336370751418021358139775165371578278220119455447817558357159", "id": "MD_3287370592821208360005144"} | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1063046265329045431897255 | 10630462653290454318972556130146123976156608921887925375080883582494394218902224441516980993718621833340394483858682683792765864632182054138363017648488673 | 2025-04-16T15:14:05 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -245,871.401231 | [
[
-0.64506,
-0.55628,
-0.1427
],
[
-0.63231,
0.53054,
0.95272
],
[
1.32721,
0.83838,
0.6565
],
[
-0.11859,
0.47549,
0.76871
],
[
-0.01528,
0.26319,
-0.02815
],
[
-0.09797,
0.28933,
-0.53588
],
[
-0.33239,
1.13648... | [
[
-0.03807893042368125,
0.03004787974393265,
0.018085252445579764
],
[
0.03004787974393265,
0.06587656534879781,
-0.022699419914822487
],
[
0.018085252445579764,
-0.022699419914822487,
0.027054276201359136
]
] | true | null | null | null | null | null | 3.377048 | 0.809886 | null | CO_2890624523215748711383215 | 2890624523215748711383215657622411193160346859480953624154021583984349840887479526041184809333306650289536889948505194003705046802553153488879466651984185 | 6459379514257665728284611027566632126124820735555077277012380389150571598328103096144467019631059965301687203410901259318616960154125346837366051764713895 | [
[
18.874217,
0,
0
],
[
0,
18.874217,
0
],
[
0,
0,
18.874217
]
] | [
[
8.8731469,
9.51936234,
15.1462949
],
[
2.69444547,
8.14969816,
7.98396366
],
[
7.35365918,
13.50829598,
16.32980268
],
[
1.47269853,
8.62091186,
17.47129645
],
[
4.69896281,
1.53181258,
17.43719074
],
[
9.49176823,
14.38700403... | [
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_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/1739/MD_1177975017395951342061739.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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1063327296916402241324068 | 10633272969164022413240681471452304943343191961354992422442189802887905745400852875039656310986418440998429819649537740947927748393489486151446743356230143 | 2025-04-16T18:30:08 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -2,943.870339 | [
[
0.41636,
0,
0
],
[
-0.41636,
0,
0
]
] | [] | null | null | null | null | null | null | 0.41636 | 0.41636 | null | CO_5530004418811908232728600 | 5530004418811908232728600994806627088847521362735186182612867117199811938357531531014950599393883232308781076095723652322182679259420523031409025618613873 | 6630758381740638433412195068022041183116216153296684582386326399610603960555828066804183407520812620225919018780426802544738445889280106950380963086782127 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
7.4,
10,
10
],
[
12.6,
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_... |
PO_1021043188648288784051828 | 1021043188648288784051828443713184159365195839408019117673984596292004603244679022802520771907259359560130242631324985601962312472680642063431591812371332 | 2025-04-16T16:55:24 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -327,951.097525 | [
[
0.15478,
0.24956,
0.35137
],
[
-0.23383,
0.48725,
-0.22568
],
[
1.41442,
-1.33085,
0.06022
],
[
-1.24006,
-0.7052,
1.09162
],
[
0.09099,
-0.13817,
-0.60918
],
[
-1.12859,
0.02713,
-0.03832
],
[
-0.15284,
-0.360... | [
[
-0.3164404883330038,
0.09198201207605769,
-0.08320006989596879
],
[
0.09198201207605769,
-0.11215181189410475,
0.048008517550046606
],
[
-0.08320006989596879,
0.048008517550046606,
-0.13503737674738572
]
] | true | null | null | null | null | null | 2.795681 | 0.890671 | null | CO_6520825874448398106374674 | 6520825874448398106374674737989209298238834269435272445716562297444087922635092739268695974948524841722345249096310902296095617154035805814177665521944930 | 3221216508105311908017726957560701676319600619866418491796551758472010436794266413917262862484182236905413885761205283635796887624491930551539850400483488 | [
[
17.8812,
0,
0
],
[
0,
15.485573,
0
],
[
0,
0,
32.849861
]
] | [
[
16.30540137,
14.79479256,
13.54639573
],
[
2.10824712,
0.25086628,
5.71061984
],
[
14.31320323,
0.38075927,
19.44228878
],
[
6.84485184,
7.26818466,
1.53090207
],
[
7.23003076,
10.02029618,
13.46729326
],
[
13.95450636,
8.4892... | [
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
] | [
"extended_gst_gap_22_for_efield_pbesol_iter_E_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/2279/MD_1214694040819160515612279.json | null | {"config-type": "iter_E", "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,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1021043521356055213102314 | 1021043521356055213102314200500390012764355361945823408162597517205829457626044947643573253967938613639898872493826329129118021304071161916238862368226340 | 2025-04-16T21:37:17 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -310,566.300096 | [
[
-0.0959,
0.38199,
0.08538
],
[
-0.03698,
-0.57426,
0.02578
],
[
0.56599,
-0.40442,
-0.00303
],
[
0.24515,
0.76413,
0.1675
],
[
0.11601,
-0.02213,
-0.73068
],
[
-0.3683,
-0.56151,
-0.12433
],
[
-0.07447,
0.54417... | [
[
-0.3293454971859281,
-0.03390586372116094,
0.0308019907352161
],
[
-0.03390586372116094,
-0.345749575651347,
0.08217258176410097
],
[
0.0308019907352161,
0.08217258176410097,
-0.2800882885517853
]
] | true | null | null | null | null | null | 2.480943 | 0.716669 | null | CO_7361759677144684043911432 | 7361759677144684043911432462473370693477880870835135137318613114308255718266225261763248791001033805195861989331981854759802427728716802890847958801998534 | 10705669954565884898466962664158076586372039660366713361105319861961047689878821431766925685718319510399559813617918063252669894285057759337575362739961929 | [
[
17.972113,
0,
0
],
[
0,
19.062304,
0
],
[
0,
0,
26.958169
]
] | [
[
0,
3.17705702,
0
],
[
1.03657756,
16.53149721,
21.8364943
],
[
3.57734909,
18.50349256,
5.43042661
],
[
12.84010424,
17.90609901,
10.38151001
],
[
10.25810469,
4.06850567,
9.34755639
],
[
6.62516785,
3.48323575,
13.9971935... | [
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
] | [
"extended_gst_gap_22_for_efield_pbesol_iter_E_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/7650/MD_7848139684460757764887650.json | null | {"config-type": "iter_E", "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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4724319869340514516809934 | 472431986934051451680993493207431489871267034736302503684130471323386158864081321200710488779898568024694498856950212794554331992584913675950989947671485 | 2025-04-16T20:41:36 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -284,179.076314 | [
[
-0.51861,
0.36511,
0.49422
],
[
-0.21139,
-0.31832,
-0.09937
],
[
1.11816,
-0.75803,
0.31417
],
[
-0.03716,
0.25888,
0.44854
],
[
-0.15075,
0.26911,
0.09914
],
[
0.0429,
-0.25098,
0.41051
],
[
-0.1093,
-0.11242... | [
[
-0.19455392835209398,
-0.014060112391504686,
-0.029753472573376207
],
[
-0.014060112391504686,
-0.4280544062276979,
0.01695034740834154
],
[
-0.029753472573376207,
0.01695034740834154,
-0.3644100273421563
]
] | true | null | null | null | null | null | 1.989796 | 0.658768 | null | CO_5090719558851375037117073 | 5090719558851375037117073529489859451833049205649909606259311774366078792011355120577380562010292616467495840257459807993088838564737609025455404918951899 | 5126664802790014841410101004743170994939482038124499545431342511398526369531829462877468877197777046288909344652357310418571096975953581835542255926775577 | [
[
18.3,
0,
0
],
[
0,
18.3,
0
],
[
0,
0,
18.3
]
] | [
[
18.3613233,
28.2774528,
1.6874613
],
[
26.7946587,
31.0502322,
22.4017437
],
[
-7.657452,
3.2164995,
-8.5068831
],
[
10.3038333,
0.2836866,
26.9166099
],
[
18.1531059,
8.2427592,
-3.6572184
],
[
13.1021412,
10.7432712,
39.... | [
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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4726066842816302183367421 | 4726066842816302183367421832626771225289583677245770813768314293476777722436176012115667382648385885323510536689354702045395814804099746813364278689762178 | 2025-04-16T15:14:05 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -335,376.763895 | [
[
0.05781,
-0.35765,
-0.40884
],
[
1.46209,
0.46904,
1.87674
],
[
-0.20332,
0.61622,
-0.27289
],
[
0.38287,
-0.00574,
-0.12111
],
[
-0.48218,
1.04686,
-0.11094
],
[
1.43158,
0.67951,
1.13241
],
[
0.43559,
0.06539... | [
[
-0.2753383079435099,
-0.043075808655147825,
0.007412154829685927
],
[
-0.043075808655147825,
-0.35784037234383886,
0.03844300508962506
],
[
0.007412154829685927,
0.03844300508962506,
-0.3391762565629654
]
] | true | null | null | null | null | null | 4.668451 | 1.012454 | null | CO_1530350577292218960369547 | 1530350577292218960369547330775317590976941221932310343689261668772188018825580855834906235300223284225963523440069236404360527561261049713488537655025127 | 10214336904542856157686520459575793661016268711571639765485330011339932706839426937153232391460611945108466221970019447970325477148117088425379290454836781 | [
[
19.2,
0,
0
],
[
0,
19.2,
0
],
[
0,
0,
19.2
]
] | [
[
19.4185152,
6.3970176,
6.9652416
],
[
-1.8871104,
2.9470464,
5.4475008
],
[
2.223552,
7.2222528,
21.2551488
],
[
14.2666944,
13.0809408,
18.4915584
],
[
13.8209088,
13.3357248,
11.8497408
],
[
16.95888,
1.8398976,
8.063308... | [
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_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/2573/MD_1116411892424833824222573.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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1063211237242896138980499 | 10632112372428961389804990595575188770272553220912661915552185569131415515442410091683720747632456049584989442301660091128510161046819872590223860691616616 | 2025-04-16T22:03:29 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -275,363.277747 | [
[
-0.77174,
0.05787,
0.04628
],
[
-0.64674,
0.12643,
0.17724
],
[
0.07399,
1.22654,
0.2638
],
[
0.20542,
0.15284,
0.32832
],
[
-0.69766,
-0.01742,
-0.09422
],
[
0.55645,
-0.01867,
-0.13828
],
[
-0.5996,
0.11266,
... | [
[
0.7569497872646124,
-0.024125337963459958,
-0.01015965785670689
],
[
-0.024125337963459958,
0.7229264430119002,
-0.010735025444073436
],
[
-0.01015965785670689,
-0.010735025444073436,
0.6914307725382659
]
] | true | null | null | null | null | null | 2.993866 | 1.084922 | 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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4702068486366736736025549 | 4702068486366736736025549077288335579607662005461058832847542154457954332032062600309647105282419459854308013503942641154177160912473255809381303700599541 | 2025-04-16T18:16:41 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,754.329824 | [
[
-0.73763,
-0.2299,
-0.36475
],
[
0.0567,
-1.08812,
-0.29211
],
[
-0.05391,
-1.01589,
0.33506
],
[
-0.85747,
-0.31821,
0.62343
],
[
0.20531,
-0.11354,
-0.63163
],
[
-1.57313,
-0.37858,
-0.76101
],
[
-0.44092,
-0... | [
[
0.12182257332813466,
-0.05646362515948097,
-0.011425352843546548
],
[
-0.05646362515948097,
0.22456166006913894,
0.03895217097313573
],
[
-0.011425352843546548,
0.03895217097313573,
0.17706280513332323
]
] | true | null | null | null | null | null | 3.250315 | 0.930765 | null | CO_9973995646728581605556948 | 9973995646728581605556948524967197844003142038289020411711498357554483663037326777397591186241798417527036309578487195226433391368120629796287769204683012 | 2703829828070993988442468356607648791084361144383417444437127565955810251918722667545365703362880437227193375471718420636618626268671419613943521779980557 | [
[
17.025498,
0,
0
],
[
0,
14.744514,
0
],
[
0,
0,
23.910512
]
] | [
[
0.89898035,
5.58594438,
17.30140738
],
[
15.49819165,
10.86949353,
1.90597864
],
[
1.03538864,
12.0117068,
10.55488904
],
[
16.51880215,
13.24119284,
14.35799944
],
[
4.16595208,
5.23831298,
14.39929289
],
[
2.42218355,
10.017... | [
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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1022865890412903435712577 | 1022865890412903435712577927512877706685075809644417268130732877541851815629230800010222116995232300964058304833650372464260393698473320582738952117927153 | 2025-04-16T20:56:38 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -307,010.244694 | [
[
-0.34975,
0.29052,
-0.39977
],
[
-0.03939,
-0.37234,
0.1379
],
[
0.19737,
-0.43923,
-0.09824
],
[
-0.015,
-0.21508,
-0.39149
],
[
-0.3209,
-0.15314,
0.23509
],
[
-0.54362,
0.00779,
0.10283
],
[
0.06367,
0.03067... | [
[
-0.4635239735230577,
-0.002563086010507896,
0.000005450853281708887
],
[
-0.002563086010507896,
-0.5851012270800183,
-0.00040928798337005426
],
[
0.000005450853281708887,
-0.00040928798337005426,
-0.5784547409806476
]
] | true | null | null | null | null | null | 2.039459 | 0.686924 | null | CO_1520607145277851180325124 | 1520607145277851180325124474509755549748302717327203505759708097782911760384416719292190340019619656443767872711411065307545807081276805398458602904701377 | 6863834244080060963726294869384048404802254208984542192892766701223283386175770352327365553353365322599713510764192844024361935089530162028017806363345495 | [
[
18.21,
0,
0
],
[
0,
18.293072,
0
],
[
-0.04147,
0,
18.262526
]
] | [
[
0.06671791,
2.89021391,
3.05690944
],
[
3.0012431,
0.07904436,
2.97587861
],
[
2.84220257,
2.7555769,
-0.0017532
],
[
-0.09564274,
0.02239072,
6.0402209
],
[
3.09901205,
3.09917567,
5.9673169
],
[
0.13864304,
-0.02687252,
... | [
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",
"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/9326/MD_5199200291751360731039326.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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1064227261110928491319147 | 1064227261110928491319147187793074372020437281819284101507932217134957763739857915257228372866862266858533100053792228120982302305388314883193934127296376 | 2025-04-16T20:29:44 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -1,706.43738 | [
[
0.01277,
0.02209,
-0.00012
],
[
0.01277,
-0.02209,
0.00012
],
[
-0.02554,
0,
0
]
] | [
[
-0.008802403845005405,
0,
0
],
[
0,
-0.008805300403346632,
0.0000010172680211094834
],
[
0,
0.0000010172680211094834,
-0.00937101581466821
]
] | true | null | null | null | null | null | 0.02554 | 0.025524 | null | CO_2053339822471213050746692 | 2053339822471213050746692680427278309500656288506214024891581258644951940809618313772103772294883230363464582579391052883463737158348234145914241517936318 | 10021015347533322818220245103986541214856733966747904890285166426620888952356361329175201980232248079755905873392624133809198398426509256938107124733544953 | [
[
2.25337,
-3.902951,
0
],
[
2.25337,
3.902951,
0
],
[
0,
0,
5.962127
]
] | [
[
0.60639989,
1.05031534,
1.98737368
],
[
0.60639989,
-1.05031534,
3.97475332
],
[
3.29394021,
0,
0
]
] | [
true,
true,
true
] | Te3 | Te | A | [
"Te"
] | [
1
] | [
52,
52,
52
] | 3 | 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",
"mp-2623267-1-0",
"mp-2739126-0-0"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/9380/MD_1175764692429307810799380.json | null | {"e_0_energy": -10.5213911, "e_wo_entrp": -10.52201725, "internal_energy": -10.5213911, "name": "mp-2739126-0-0", "outcar": {"charge": {"d": [0.046, 0.046, 0.046], "tot": [3.283, 3.283, 3.283], "p": [1.799, 1.799, 1.799], "s": [1.438, 1.438, 1.438]}, "drift": [-0.0, 3e-06, -3e-06, 2e-06, 3e-06, -1.6e-05, -1.1e-05, 0.00... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1065645553979372509044637 | 10656455539793725090446372432885153194698528597502353244966854842526208522599750046958507525938453573030801725905501292858483518277121788492430867646784741 | 2025-04-16T16:07:26 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -378,880.748089 | [
[
-0.20572,
-0.59677,
0.01545
],
[
0.3133,
0.7292,
-1.26982
],
[
0.24333,
0.06865,
-0.13112
],
[
0.00045,
-1.17167,
-0.8643
],
[
-0.38683,
0.87805,
-0.55155
],
[
-0.06822,
0.30775,
-0.30912
],
[
0.23089,
-0.1893,... | [
[
-0.19045533092276157,
0.00367618653548956,
-0.009733317480203152
],
[
0.00367618653548956,
-0.06863911639243453,
0.08251825463264398
],
[
-0.009733317480203152,
0.08251825463264398,
0.003210736134799256
]
] | true | null | null | null | null | null | 3.689674 | 0.880156 | null | CO_1133608876759297800383398 | 11336088767592978003833988949060164315902944113032081769159514969153996102649022400295646663667461635989660022996473131637718973587311951388691585297234425 | 2437043884607809348507144602859372030652568592589343058214161554145144312373928065895729609309786116551937710393359801797628455248968478970514617582186104 | [
[
17.784779,
0,
0
],
[
0,
15.40207,
0
],
[
0,
0,
32.672725
]
] | [
[
6.91931055,
10.91190453,
13.75400833
],
[
13.33879767,
14.028498,
11.66899839
],
[
6.01376296,
2.80306893,
19.88579665
],
[
1.55481652,
3.61862393,
5.45876286
],
[
14.92589356,
13.48629893,
31.13851185
],
[
9.11176475,
11.1261... | [
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
] | [
"extended_gst_gap_22_for_efield_pbesol_iter_E_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/6248/MD_8254241641437623086076248.json | null | {"config-type": "iter_E", "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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1065672565740122394378997 | 10656725657401223943789975195248058058158051839035712408500808765056878334638900454167981147717808176284287250950345072150447256172046458790647531535669860 | 2025-04-16T21:22:14 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -232,962.714703 | [
[
0.05808,
-0.42091,
1.32834
],
[
0.78995,
-0.18481,
0.07748
],
[
-0.75737,
-0.15532,
1.58469
],
[
0.74976,
1.11239,
-0.40915
],
[
0.66687,
-0.16462,
0.37947
],
[
1.9773,
-0.61096,
-0.13312
],
[
-0.63761,
0.70148... | [
[
0.6656939133379235,
-0.01716636822121825,
0.005119557628711312
],
[
-0.01716636822121825,
0.5425952281494932,
0.014422965016539436
],
[
0.005119557628711312,
0.014422965016539436,
0.6135107849814606
]
] | true | null | null | null | null | null | 2.92005 | 1.042165 | null | CO_2774045695682405407468696 | 2774045695682405407468696575855460164710755169365961799630084183484141983735270509702674230211537091380971454956978449549142628623043318600198912837046205 | 5561113145771184969163807490331409330591412346292337592121096878725645823866017235834944795030156909066702414139573898815665807389780005395887735467232668 | [
[
18.035026,
0,
0
],
[
0.14024,
18.029455,
0
],
[
0,
0,
18.03
]
] | [
[
0.02209866,
-0.03403961,
-0.05776812
],
[
-0.01702541,
2.94458862,
2.98061142
],
[
3.13273895,
3.06298805,
0.025242
],
[
-0.1462601,
-0.15483696,
6.03653415
],
[
0.02328635,
2.90330117,
9.02619663
],
[
-0.11919184,
0.15555814,... | [
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_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/7659/MD_3277338474225144090537659.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1022699023846428550438722 | 10226990238464285504387229655487052853496868504339670917489381660009333434107156116525824775664474584697449977576077677325417230343312769640602087753394094 | 2025-04-16T17:31:22 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -268,155.273084 | [
[
-0.50966,
0.03273,
0.41442
],
[
0.23076,
0.16747,
0.06406
],
[
0.04479,
-0.21044,
0.15627
],
[
0.04281,
-0.32827,
-0.05224
],
[
-0.3131,
-0.15414,
-0.14032
],
[
-0.30832,
0.06121,
0.45092
],
[
-0.08171,
-0.4036... | [
[
-0.13542750140553694,
0.02144656339930121,
0.006240580155325107
],
[
0.02144656339930121,
-0.12763492253832384,
0.013790744081378049
],
[
0.006240580155325107,
0.013790744081378049,
-0.049274416237493006
]
] | true | null | null | null | null | null | 1.533749 | 0.595152 | null | CO_1567667531872211744350427 | 1567667531872211744350427466869530831052619204688869198446727144366109333334677404959816397449245022344808317146942947778341751525058873220181973307614910 | 212582399219272321149514967020009806062610701474814859434801795588084509698692097846907904303065071723089018579887611506754013223403026401201916519716530 | [
[
18.50502,
0,
0
],
[
0,
18.50502,
0
],
[
0,
0,
18.50502
]
] | [
[
18.6215091,
9.92470485,
2.02169194
],
[
1.29246462,
5.15031717,
0.788869
],
[
4.97266897,
10.89849452,
12.06780823
],
[
0.57387768,
11.32499822,
16.4514069
],
[
1.15203002,
16.36800478,
2.83489504
],
[
14.33709734,
16.43199513... | [
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_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/5889/MD_3471349848201599019655889.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4734521235444098418943942 | 4734521235444098418943942946096143313678550583442549727304195665650810442843185213361209394265815851599026097306623193811008175001197213498448998571441797 | 2025-04-16T17:10:53 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,751.763452 | [
[
-0.21835,
0.18155,
-0.43112
],
[
-0.10442,
-0.43643,
0.14057
],
[
-0.23866,
0.14123,
0.61172
],
[
-0.18258,
-0.11296,
-0.16317
],
[
-0.14684,
-0.17928,
-0.20606
],
[
0.23164,
-0.54044,
-0.08727
],
[
0.66852,
0.... | [
[
0.05720743301797186,
-0.03936657482654105,
-0.06156819342046174
],
[
-0.03936657482654105,
0.0749074309692472,
-0.029712195721435034
],
[
-0.06156819342046174,
-0.029712195721435034,
-0.07076886623590577
]
] | true | null | null | null | null | null | 1.898451 | 0.639259 | null | CO_7114368066197597983860941 | 7114368066197597983860941062104341242427857771704959409403404108847174112617224445050035701735143047512190055772701367385250026632513268144931385231610606 | 5559552816193944314714137213071074736524463415881758844565570833902208228471934466103252163481857717485403402228204358308169449653542952509025573982522158 | [
[
18,
0,
0
],
[
0,
18,
0
],
[
0,
0,
18
]
] | [
[
7.692642,
14.37579,
-1.235916
],
[
6.84414,
8.98785,
5.409306
],
[
4.428252,
6.040116,
3.64464
],
[
19.333278,
11.383992,
4.972644
],
[
5.266152,
5.381064,
-2.500038
],
[
23.801796,
16.123212,
12.793176
],
[
2.4489... | [
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, 121.7... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1022925804528197181810961 | 1022925804528197181810961256199780294594698639998840560569400459914946392800665236817169669336369113157138834451740698211320251880308014350489326895565847 | 2025-04-16T20:27:55 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -364,698.927206 | [
[
-0.53709,
-0.16413,
0.62716
],
[
-0.58401,
-0.10957,
-0.17077
],
[
0.67569,
-0.0092,
-0.90362
],
[
-0.11261,
-0.41353,
-0.2166
],
[
-0.44754,
0.12812,
0.16005
],
[
0.10192,
-0.06348,
0.25782
],
[
0.22184,
-0.36... | [
[
0.06040441595217834,
0.01586714031377192,
0.06898026455388169
],
[
0.01586714031377192,
0.21900799448612487,
-0.06542373024436263
],
[
0.06898026455388169,
-0.06542373024436263,
0.15831084636961146
]
] | true | null | null | null | null | null | 1.913104 | 0.649109 | null | CO_3924050014185259063750124 | 3924050014185259063750124376185122211241688976827517430800224282718951940031792276795798420926029645480172485416313770246239070829389863143955498522600976 | 2899669065738908903707544055230423729021943687371799728353977386122556844089145737511070301692531472346174679571849378956757031652621062563642798768748591 | [
[
16.794865,
0,
0
],
[
0,
17.813636,
0
],
[
0,
0,
25.192251
]
] | [
[
2.590356,
17.61319697,
6.27110704
],
[
12.52880134,
3.10377668,
9.54025507
],
[
12.59099273,
17.57669683,
22.02938908
],
[
12.69429794,
8.49763878,
4.5738799
],
[
2.5233109,
5.3272391,
2.27307162
],
[
14.71680276,
17.59800194,... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1065192258122371393355311 | 10651922581223713933553111331154158494175979050856404979539762994771757966958947607012812765913714165642923987996901745229439889889125117582349915775999574 | 2025-04-16T17:11:55 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -295,071.651686 | [
[
-0.06145,
-0.39372,
0.04478
],
[
-0.39256,
-0.0234,
0.26902
],
[
-0.46255,
-0.55893,
-0.44135
],
[
-0.59836,
-0.52705,
-0.34231
],
[
-0.23266,
-0.00603,
-0.34599
],
[
0.09643,
-0.02219,
-0.38312
],
[
-0.1238,
0... | [
[
-0.016602628818219004,
0.05151493991147354,
-0.0015195254467425376
],
[
0.05151493991147354,
-0.00011966847013388884,
0.05795611055435076
],
[
-0.0015195254467425376,
0.05795611055435076,
-0.01653822320695849
]
] | true | null | null | null | null | null | 1.502291 | 0.58636 | null | CO_7426745264509816055791397 | 7426745264509816055791397695171906689882120082585851570703351758434661515954910809575179311479332626676961248504513971698659600179782258135630631840850443 | 11294436111025341561217109330026442165421453276603996259493456534902229737743830104212798172901780221065504021083173783895514641726090455769625096205272735 | [
[
17.341836,
0,
0
],
[
0,
17.341836,
0
],
[
0,
0,
17.341836
]
] | [
[
0.13743405,
5.92067623,
16.49869328
],
[
10.018396,
1.21781309,
17.41090853
],
[
14.41630295,
11.29579564,
0.23668138
],
[
7.31435288,
1.52722613,
11.11039407
],
[
5.85363269,
8.63755231,
1.13715621
],
[
1.02249199,
12.6159082... | [
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_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/2793/MD_1038553750213778812552793.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, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1065900615708245804307991 | 10659006157082458043079910934494129115651184312804824214346220703063472379479732038614797422313249580411868441820974648590557721046557913127105579794235120 | 2025-04-16T20:10:30 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -77,233.704742 | [
[
-1.58166,
-0.15327,
-1.01547
],
[
0.38072,
0.45313,
0.61481
],
[
-0.01553,
0.18292,
-0.39673
],
[
-0.32487,
-0.0107,
0.12162
],
[
0.48564,
-0.24898,
-0.24287
],
[
-0.44724,
0.17221,
1.67199
],
[
0.42159,
-0.104... | [
[
0.09459694027479365,
-0.01286971892574592,
0.009334855653072958
],
[
-0.01286971892574592,
-0.08795832799725474,
0.001848727469694377
],
[
0.009334855653072958,
0.001848727469694377,
0.3007524300291409
]
] | true | null | null | null | null | null | 3.586172 | 1.513093 | null | CO_7578539325069671873302209 | 7578539325069671873302209870442008390829675378086573846307727502337751192047564012972912372715571164966372182631247389758709976917645143355904793818262301 | 6698849823536809212481734075128571497410453420379207578259893645820246610045123794928877348990047381049795042251393639245733245177133697294263863860562717 | [
[
12,
0,
0
],
[
0.460922,
12.40583,
0
],
[
0.446462,
-0.016588,
11.799553
]
] | [
[
0.12626834,
-0.02441026,
0.19982543
],
[
0.33793823,
3.35474078,
2.71382639
],
[
0.42826612,
3.33609326,
8.94513493
],
[
3.43231094,
3.19686558,
5.79263656
],
[
0.56757311,
9.28632724,
2.85546823
],
[
3.50948675,
9.31643291,
... | [
true,
true,
true
] | Ge12Sb12Te32 | Ge3Sb3Te8 | A8B3C3 | [
"Ge",
"Sb",
"Te"
] | [
0.21428571428571427,
0.21428571428571427,
0.5714285714285714
] | [
32,
52,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
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,
52,
52,
52,
52,
52,
52,
52,
51,
32,
52,
52,
52,
52,
52,
52,
52,
... | 56 | 3 | 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/1055/MD_1043091710230842946151055.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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1065874148789037824654906 | 10658741487890378246549064122381846575981815442536041837326768725277886463003174095270180797396871578517448243130494627642424271047107776461856895153692766 | 2025-04-16T20:09:34 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -20,299.466491 | [
[
0,
0,
0
],
[
0,
-0.00001,
-0.00001
],
[
-0.00001,
-0.00001,
0
],
[
-0.00001,
0,
-0.00001
],
[
0,
0.00001,
0
],
[
0.00001,
0.00001,
0.00001
],
[
0.00001,
0,
0
],
[
0,
0,
0.00001
]
] | [
[
0.016775013130802385,
6.199398032751417e-8,
6.199398032751417e-8
],
[
6.199398032751417e-8,
0.016775013130802385,
6.199398032751417e-8
],
[
6.199398032751417e-8,
6.199398032751417e-8,
0.016775013130802385
]
] | true | null | null | null | null | null | 0.000017 | 0.000011 | null | CO_7276086015864176333169123 | 7276086015864176333169123625599862528212724635798622107630702986825299638705725565625236992194373031078400733541522039629029943610785391970004460918148301 | 934266109378897438651798435888014919672797283389961049081310869101420685426612794990733193056060087360105191776788575765851110179764673458199254210206299 | [
[
5.612753,
0,
0
],
[
0,
5.612753,
0
],
[
0,
0,
5.612753
]
] | [
[
0,
0,
0
],
[
0,
2.8063765,
2.8063765
],
[
2.8063765,
2.8063765,
0
],
[
2.8063765,
0,
2.8063765
],
[
4.20956475,
1.40318825,
4.20956475
],
[
1.40318825,
1.40318825,
1.40318825
],
[
1.40318825,
4.20956475,
4.... | [
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_6349183166439829241... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1023373043270236739141365 | 10233730432702367391413651779197360620317663587868008424263648094055303612713102912226525650107875280263841615313674214433710008453176974925530918073035180 | 2025-04-16T18:55:36 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -364,715.561164 | [
[
0.09531,
-0.26591,
0.23912
],
[
0.77627,
0.24524,
-0.38447
],
[
-0.70873,
-0.44666,
-0.97433
],
[
0.15748,
0.06694,
-0.52815
],
[
0.07529,
0.04599,
0.00771
],
[
-0.36719,
-0.38011,
-0.03952
],
[
0.39208,
-0.379... | [
[
0.3928199377990969,
0.04428394663127371,
-0.05201432439658683
],
[
0.04428394663127371,
0.5212912882892561,
-0.12168341880997133
],
[
-0.05201432439658683,
-0.12168341880997133,
0.34920179307903776
]
] | true | null | null | null | null | null | 1.965391 | 0.700362 | null | CO_6825737533868985022857716 | 6825737533868985022857716108548800403354543088692032881725018060919676439134211071053511975056574217172125196019120540191317341966373954007603002071667001 | 13205216720207084755129479108473875721878265025721545604129126860238156090246305934157615762106636375934192822975466741706945521414693985035786463502865777 | [
[
17.739923,
0,
0
],
[
0,
17.739923,
0
],
[
0,
0,
23.653231
]
] | [
[
0.56004937,
17.68120385,
0.10487843
],
[
3.21403055,
17.60179996,
3.17447648
],
[
17.4043014,
4.00634873,
12.9434028
],
[
12.67409285,
15.88610105,
16.39701106
],
[
0.40351229,
5.88555651,
17.60249798
],
[
3.32233278,
5.904006... | [
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_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/9843/MD_1150382469320892083759843.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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4730340243152426758661387 | 4730340243152426758661387827669719827524962351698512999595196844017008289987645560922140775501031847400408776367859229228735124013997575919442105331269984 | 2025-04-16T20:08:41 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -77,658.008434 | [
[
-0.90099,
-0.32529,
0.58632
],
[
-0.40062,
0.17319,
-0.5981
],
[
-0.4072,
-0.05764,
0.36557
],
[
0.1939,
0.17268,
-0.27696
],
[
-0.36904,
0.61482,
-0.33065
],
[
-0.01722,
-0.17726,
-0.05832
],
[
-1.39208,
-0.34... | [
[
0.011048777808264113,
-0.12820618420212396,
0.19559523913676466
],
[
-0.12820618420212396,
-0.1093828528733467,
-0.028504114025290808
],
[
0.19559523913676466,
-0.028504114025290808,
0.06918272054660948
]
] | true | null | null | null | null | null | 2.367501 | 1.085075 | null | CO_4645568145576616416287957 | 4645568145576616416287957789613826421967200287084917696647409676962232806655518789116388080732278743045314706528980761137716179363959360569992281813359627 | 7499111659550162876528947931495052158172326492308313125966287658843838268662205209657714607969743383520306292897779375999380445499228273983848731434835666 | [
[
8.651182,
0,
0
],
[
-4.091261,
7.874094,
0
],
[
-1.911729,
-0.993305,
29.787399
]
] | [
[
-2.17146647,
6.49033229,
7.9459972
],
[
-0.83977901,
-0.45541015,
11.99267492
],
[
2.36444901,
6.60474984,
1.82152924
],
[
4.21648738,
2.56428674,
2.05404967
],
[
1.20207297,
3.25855444,
18.12170035
],
[
0.40576057,
0.31145802... | [
true,
true,
true
] | Sb24Te36 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
51,
51,
52,
52,
51,
51,
51,
52,
52,
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,
51,
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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4732649030135941674302023 | 4732649030135941674302023289220722053943667980153077268518370292682876235437495574334741324855818475753350018360092156213182162425078845423107307063321204 | 2025-04-17T18:16:17 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -77,648.739674 | [
[
-2.62657,
1.83751,
-0.35996
],
[
-0.87464,
-0.54136,
-0.67266
],
[
0.32002,
0.69439,
0.6521
],
[
-0.40921,
0.4759,
0.01441
],
[
-0.70631,
-0.13618,
-0.74851
],
[
-2.04841,
-0.39901,
-2.8253
],
[
0.09819,
-0.885... | [
[
0.739688586167711,
0.10887248887902418,
-0.2321800341653866
],
[
0.10887248887902418,
0.24506459352320206,
-0.38742817429050525
],
[
-0.2321800341653866,
-0.38742817429050525,
0.5463162840486732
]
] | true | null | null | null | null | null | 7.645029 | 2.240802 | null | CO_9609834551895145802118319 | 960983455189514580211831987870447739256408633376403926782602517479655882348074022933292331350461437639725712128924804952231118227830237453972308031629849 | 8050927792214224519745270242003341588346591421690520695783803522977953520934758395741539502837964433143204110814688441618912369368730508349217098115034963 | [
[
8.461671,
0,
0
],
[
-4.049025,
7.430025,
0
],
[
1.993629,
2.409386,
29.039479
]
] | [
[
2.81636736,
6.17182516,
1.84028986
],
[
3.62928321,
3.16168355,
21.40790392
],
[
-1.65215355,
6.68178205,
7.92859087
],
[
7.81963666,
5.25956047,
17.56885576
],
[
5.95820957,
6.74879864,
21.30612054
],
[
1.81766187,
6.7856641,... | [
true,
true,
true
] | Sb24Te36 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
52,
51,
51,
51,
51,
51,
51,
52,
52,
51,
51,
51,
52,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
51,
51,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
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, 1... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4755731087046446419764111 | 4755731087046446419764111038555138592184048507429622761872188335727199478293769302365246176015964465975119152334627462564863482451522660288630872724123243 | 2025-04-16T17:32:57 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -268,139.283827 | [
[
0.47536,
-0.33486,
0.09986
],
[
0.85346,
-0.4269,
-0.46307
],
[
-0.07773,
-0.48358,
0.02282
],
[
-0.66526,
0.50974,
0.26425
],
[
0.72441,
-0.59668,
1.13066
],
[
-0.02707,
0.32426,
-0.04142
],
[
0.46571,
0.17896... | [
[
-0.1374805275860958,
-0.012331071374621572,
-0.06169510530784736
],
[
-0.012331071374621572,
0.022507928529786555,
0.004805535445528426
],
[
-0.06169510530784736,
0.004805535445528426,
-0.0622057972225381
]
] | true | null | null | null | null | null | 2.107469 | 0.696109 | null | CO_1097104811699352687760868 | 10971048116993526877608686366560946128445152653732243766759112486309178030683031419488132492917371888484665670326409523265883491319502304554786292589273916 | 12114553582546099030657922518299371014984313495751479506516259256912363877595460093652652977307542564355020409444175777751540140084654446949689613518866956 | [
[
18.622068,
0,
0
],
[
0,
18.622068,
0
],
[
0,
0,
18.622068
]
] | [
[
8.16503194,
13.25140772,
4.46648439
],
[
4.7396515,
15.22370819,
1.23831166
],
[
0.65011502,
4.47568369,
16.72909754
],
[
12.09309647,
5.78550409,
11.7176942
],
[
12.77589322,
17.1806082,
12.97110836
],
[
10.10379406,
7.438957... | [
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,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4754934586989912461445765 | 4754934586989912461445765928556066917724100054523382259010771183924052868798254524062900502592176243542585327557704205669361842202402342927444899631297287 | 2025-04-16T17:09:36 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.383326 | [
[
-0.14704,
-0.0815,
-0.05678
],
[
0.14704,
0.0815,
0.05678
]
] | [
[
-0.009523627998856832,
0.0003554421774271009,
0.0002477381044814679
],
[
0.0003554421774271009,
-0.00996781361622501,
0.00013732406398420728
],
[
0.0002477381044814679,
0.00013732406398420728,
-0.010069138069099693
]
] | true | null | null | null | null | null | 0.177446 | 0.177446 | null | CO_8645842285578312943199095 | 8645842285578312943199095876047894002820731853442941630608206243823849987515214826507806521412333917705994365486344494528784608294560925114040159389031048 | 7991435345714907774569756808074104030706877996885619678813117390952363086300868004590861762492601980243942916347574103881621786382070967111967619922175689 | [
[
4.43,
0,
0
],
[
2.347542,
3.756853,
0
],
[
2.347542,
1.301264,
3.524295
]
] | [
[
0,
0,
0
],
[
4.83629009,
2.68079955,
1.86787987
]
] | [
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_... |
PO_4739456018641757307507682 | 4739456018641757307507682946048182987237683515350347123843810357207412558540297271474993034642616894478130207051287187902287590998448916775595809301495060 | 2025-04-16T17:41:26 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,743.198667 | [
[
-0.18148,
0.44154,
-0.2046
],
[
-0.12653,
-0.1068,
0.58708
],
[
0.30574,
0.73313,
0.30596
],
[
-0.41555,
0.50622,
0.62086
],
[
0.42251,
0.42778,
0.44651
],
[
0.35208,
-0.19636,
0.45029
],
[
0.43363,
-0.16795,
... | [
[
-0.5747656450054859,
-0.015709311338725086,
0.0103061288149888
],
[
-0.015709311338725086,
-0.5619365055815504,
0.013712311489487856
],
[
0.0103061288149888,
0.013712311489487856,
-0.5446089221405789
]
] | true | null | null | null | null | null | 1.611237 | 0.646392 | null | CO_1061688717488492002927792 | 10616887174884920029277928377366934117088817037496928411030624122869826267200102975678991896010073637018404819791974026706866823803632274781530115372808628 | 3532451984116796775882279823081285933510552092072919793181089821189674442454877646718928928938233119110305991336529327537226990466800708308578159166278207 | [
[
18.9,
0,
0
],
[
0,
18.9,
0
],
[
0,
0,
18.9
]
] | [
[
10.8566703,
5.9282118,
1.9161009
],
[
7.8575616,
28.0198548,
7.6683159
],
[
25.613658,
9.1024668,
2.0596086
],
[
5.9513832,
16.0608042,
4.5981243
],
[
14.2760772,
-6.4366407,
2.5435809
],
[
18.3336615,
15.2663994,
0.252296... | [
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, 121.7... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1024047116510306051908436 | 10240471165103060519084366419585094564353353699260712075124541678553463193685680555613879759689819317240227052470247631069188807664482939741928975490055318 | 2025-04-16T20:51:28 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -256,767.210564 | [
[
-0.01254,
0.07399,
0.07595
],
[
-0.17012,
-0.02395,
0.15154
],
[
-0.05972,
-0.05495,
0.13847
],
[
0.05566,
-0.23698,
-0.31981
],
[
0.13406,
-0.01929,
0.11569
],
[
-0.19131,
-0.03082,
0.2728
],
[
0.25849,
-0.108... | [
[
0.1559707969134409,
-0.029308984623253556,
-0.07354816920420926
],
[
-0.029308984623253556,
0.22016076296993906,
-0.021125302747887757
],
[
-0.07354816920420926,
-0.021125302747887757,
0.15856059510209197
]
] | true | null | null | null | null | null | 1.844225 | 0.495998 | null | CO_1021431451013556928514488 | 10214314510135569285144880919596401002467668063923909639358911332714923050120675226072640236745471546989902139569543953643207232907614785281987933549458160 | 4339708904274368853759665527908734614190196686108622871985423560078151176996728008701092344101129774130235618751438612222452664843448590632157090468715431 | [
[
17.897519,
0,
0
],
[
0,
17.897519,
0
],
[
0,
0,
17.897519
]
] | [
[
0.68262927,
0.69243711,
1.40291492
],
[
3.58696707,
5.99944524,
2.43941394
],
[
2.40768164,
10.37859229,
4.00761245
],
[
2.73432926,
15.97480643,
13.01269545
],
[
9.49490229,
7.34240348,
0.62848928
],
[
13.07039705,
7.9827946,... | [
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_1_domain_iter",
"extended_gst_gap_22_for_efield_pbesol_iter_1_domain_iter",
"refitted_gst_gap_22_pbe_iter_1_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/1270/MD_3923448825562060020641270.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1067382616535334329591833 | 10673826165353343295918338217833261845554640812847211754599235001842419543939953220444018371352297957034725429980630473060542643452557312977680325234790155 | 2025-04-16T15:42:57 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -14,294.656742 | [
[
0.00001,
0,
-0.57321
],
[
-0.00001,
0.00001,
0.57322
],
[
-0.00001,
0.00001,
-0.57321
],
[
-0.00001,
0,
0.57321
],
[
0.00001,
-0.00001,
-0.57322
],
[
0.00001,
-0.00001,
0.57322
]
] | [
[
-0.059461263519168236,
1.6764905398198428e-8,
9.220697969009135e-8
],
[
1.6764905398198428e-8,
-0.05946124675426284,
-5.029471619459528e-8
],
[
9.220697969009135e-8,
-5.029471619459528e-8,
-0.05022637405773954
]
] | true | null | null | null | null | null | 0.57322 | 0.573215 | null | CO_3078628632122250898740742 | 3078628632122250898740742620158862609177411925375196718606414572165102231498109558488827736363006488188613299814570856363188570436523313677228326461287179 | 7900350713684574614849495913048035472924839874914294461948792025995034144039666851699443520485114737152350276456195464818573320585782455295629981747753386 | [
[
4.562117,
0,
0
],
[
-2.281059,
3.950909,
0
],
[
0,
0,
11.937914
]
] | [
[
0,
0,
2.78738354
],
[
0,
0,
9.15053046
],
[
2.28106061,
1.31696835,
6.76668423
],
[
2.28106061,
1.31696835,
1.19191715
],
[
-0.00000261,
2.63394065,
10.74599685
],
[
-0.00000261,
2.63394065,
5.17122977
]
] | [
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_... |
PO_1024184414668037307283932 | 10241844146680373072839325112261117353487170980582008507227609080738893108625606398072555658076542052199671864963080401728885262830645681595131221589454986 | 2025-04-16T20:08:38 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -310,608.873041 | [
[
0.54521,
0.12303,
0.58962
],
[
-0.49158,
-0.06604,
-0.25246
],
[
0.72263,
0.15511,
-0.02206
],
[
-0.31211,
-0.52113,
-0.45446
],
[
0.4947,
0.59074,
-0.08262
],
[
-0.17043,
-0.15549,
0.72848
],
[
0.64177,
0.5356... | [
[
0.07749858706427493,
-0.004311541524620758,
-0.0038757803346621492
],
[
-0.004311541524620758,
0.5763242515128317,
0.025706682346891503
],
[
-0.0038757803346621492,
0.025706682346891503,
0.16291687699440363
]
] | true | null | null | null | null | null | 1.851167 | 0.683188 | null | CO_9995185471573455740394473 | 9995185471573455740394473607690287660020042043898928456474810662356762475888004760969804118608326368530373981899163224617989339049199252439860471370012900 | 1819659643948095669674931028537303980000813339595903594341771277049829288750865059297126723403814054323937813714048717694097757785587069463026602141929273 | [
[
16.791602,
0,
0
],
[
0,
17.810174,
0
],
[
0,
0,
25.187356
]
] | [
[
0.89939179,
2.93326442,
2.35846845
],
[
1.98871338,
0.63760423,
6.0783135
],
[
10.12649463,
0.0064829,
6.92282036
],
[
14.17380804,
15.20269329,
10.76540339
],
[
13.47509269,
3.57806396,
18.00359463
],
[
10.87759978,
17.649597... | [
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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1067274499513386236446025 | 1067274499513386236446025738417467547920440403007415803822615336405245398999665784852911410438289329278024898632509140528690874958329210273592570955888500 | 2025-04-16T21:28:46 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -313,126.035576 | [
[
-0.66762,
-0.46984,
-0.58382
],
[
1.63724,
2.12868,
0.68471
],
[
-1.50823,
-0.39254,
-1.36306
],
[
-0.10017,
-0.57802,
0.15921
],
[
0.39633,
-0.67244,
-0.19365
],
[
0.13445,
0.60669,
-0.46082
],
[
0.36069,
1.25... | [
[
0.4439705037531169,
0.025552623552090935,
-0.018973181609798582
],
[
0.025552623552090935,
0.5696155666055193,
0.07837601484375877
],
[
-0.018973181609798582,
0.07837601484375877,
0.40392729112219117
]
] | true | null | null | null | null | null | 7.897673 | 1.384447 | null | CO_5905397237015358702894295 | 5905397237015358702894295475782456743543656227917646878074997989844742702821873519910437467474552031016800816086373235032365532191591009349551986997994834 | 2789636505549224589279202779991602587165541990109551302444832874232498479599438622710902861220475581452233033399436513709917374382413766785466651059701176 | [
[
18.570208,
0,
0
],
[
0,
18.570208,
0
],
[
0,
0,
18.570208
]
] | [
[
4.09016259,
5.9828939,
17.38880851
],
[
10.01179338,
6.47615577,
15.17700388
],
[
0.96555796,
8.12715868,
1.09504803
],
[
11.28769666,
3.47244319,
1.25902296
],
[
2.19122883,
1.92509918,
16.57370637
],
[
15.01919426,
0.2645140... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4764698803476556989745221 | 4764698803476556989745221741717430268329985929213430693290101640186649144549021847967200171606745587827145254807704473032440057226837728930424151613080995 | 2025-04-16T21:51:00 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -407,662.763037 | [
[
-0.91583,
0.43554,
0.1098
],
[
0.43236,
-0.2975,
0.31976
],
[
-0.63852,
0.30803,
-0.59645
],
[
2.01776,
-0.49581,
0.12077
],
[
-0.17519,
0.61016,
0.07463
],
[
-1.13178,
-1.34759,
-0.17624
],
[
-0.92336,
0.27119... | [
[
-0.11258663272731219,
-0.07943765838125036,
0.06096435685594583
],
[
-0.07943765838125036,
-0.19249382130164633,
0.04606640644378185
],
[
0.06096435685594583,
0.04606640644378185,
0.01203367352000832
]
] | true | null | null | null | null | null | 4.230336 | 0.92193 | null | CO_5974627249831686790795564 | 5974627249831686790795564149780539475881063205246337529267260977421495752747949052625693863242739534403716498008856765625658699689464036844569412632416594 | 8543586866898960874854755217706751700069401935649016318799979870884362893542726738814362124309249727032656024652294280288969586828997465861362840841002145 | [
[
17.92202,
0,
0
],
[
0,
15.520925,
0
],
[
0,
0,
32.924854
]
] | [
[
13.32869588,
7.33740865,
28.24919548
],
[
4.20255239,
11.26760175,
7.04819057
],
[
14.40609604,
6.40239708,
9.53737538
],
[
0.48217403,
8.60407134,
30.41229254
],
[
7.09950355,
0.24325946,
10.50401617
],
[
15.07860192,
8.65361... | [
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
] | [
"extended_gst_gap_22_for_efield_pbesol_iter_E_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/9928/MD_9429826135842443903599928.json | null | {"config-type": "iter_E", "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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4766388445319132937428054 | 4766388445319132937428054796188081328666297392942221918831471121139420508887368595528609796906138508871159895936499956021032853940238163470244083690075960 | 2025-04-16T16:23:19 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -307,009.332821 | [
[
-0.44032,
0.08706,
-0.12995
],
[
0.50562,
-0.78439,
-0.02048
],
[
-0.23329,
-0.21655,
0.05506
],
[
0.27985,
0.02259,
0.37681
],
[
1.15756,
0.10896,
0.57352
],
[
0.92324,
0.60496,
0.29174
],
[
-0.26961,
0.73715,... | [
[
0.22731453460751552,
-0.013816953647708203,
-0.016895959382700478
],
[
-0.013816953647708203,
0.03297942216046013,
-0.0021839511740802367
],
[
-0.016895959382700478,
-0.0021839511740802367,
0.1554426458662958
]
] | true | null | null | null | null | null | 6.123376 | 0.918185 | null | CO_2394344080532841726543698 | 2394344080532841726543698432271601342376811596062939485858090092211032575721048552404171186607267156058194464170588111206485399314745825609435816293215425 | 1383876907305386186905951548213880510218559410004838452550333643870589459444604834342063073971476968683181986364670678278852352542532846053060671373136260 | [
[
17.94,
0,
0
],
[
0.029983,
17.991071,
0
],
[
0.069576,
-0.000116,
17.939865
]
] | [
[
0.1047296,
2.96307476,
2.88421004
],
[
3.02006004,
0.09770841,
2.95204067
],
[
3.08686714,
2.91966398,
-0.15751201
],
[
-0.06789899,
3.05327843,
8.99974856
],
[
2.73168492,
2.9093162,
5.85881905
],
[
-0.01260199,
-0.04210417,
... | [
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",
"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/9326/MD_5199200291751360731039326.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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4766333233945283037800406 | 4766333233945283037800406568017751791852066358163688314705911008299809189980444885573165996117266142824082363301764436142657673341027445863872279724255232 | 2025-04-16T15:43:19 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -335,471.924771 | [
[
-0.09056,
0.11109,
0.04167
],
[
-0.77644,
0.08839,
-0.17341
],
[
-0.22883,
0.18996,
0.39332
],
[
0.40139,
0.11802,
0.1161
],
[
-0.46112,
0.48176,
-0.08039
],
[
0.20984,
0.43181,
0.17938
],
[
0.06745,
-0.26726,
... | [
[
-0.5119546954428181,
-0.02008845485111137,
0.0026657731202110236
],
[
-0.02008845485111137,
-0.5009355785873959,
0.0002903432155131456
],
[
0.0026657731202110236,
0.0002903432155131456,
-0.5091338869365457
]
] | true | null | null | null | null | null | 2.221593 | 0.670477 | null | CO_1281606238510893773148506 | 12816062385108937731485063899677813874533158964548726811131443348547745010139601912607517297969161807874704921608214526311858381136404821182313512805110914 | 5096303465000723152950702684667025661159891845767662965649492463671335874024583436724410701341584982647218167559958188844114362550197327349542309719396558 | [
[
18.106745,
0,
0
],
[
0,
18.12,
0
],
[
0,
0,
18.158358
]
] | [
[
-0.00474397,
-0.01319136,
0.06533377
],
[
0.16000931,
2.90838684,
3.10655004
],
[
3.22086401,
-0.00974856,
3.01248975
],
[
2.96048902,
3.00453156,
-0.12625506
],
[
-0.03117981,
-0.12622392,
6.11617077
],
[
-0.1116824,
3.040771... | [
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_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/6820/MD_4012602787452253177196820.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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4776030647171720212437695 | 4776030647171720212437695344479163480619368441654737941429744401976823437150658349086402291269721045040468107403698948964295769099266257711513720468137980 | 2025-04-16T21:12:08 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -30,694.665101 | [
[
0.86292,
0.94849,
0.68216
],
[
0.58901,
1.00888,
-0.60112
],
[
-4.19611,
-2.81079,
-3.95541
],
[
3.11722,
0.89084,
2.81322
],
[
-0.55404,
0.82684,
0.06847
],
[
-1.07637,
-1.47504,
-0.92919
],
[
-0.25661,
0.1180... | [
[
0.720306703899083,
0.20596658949168004,
0.3634694717440101
],
[
0.20596658949168004,
0.6243034665030175,
0.03843767552435278
],
[
0.3634694717440101,
0.03843767552435278,
1.0369578380906228
]
] | true | null | null | null | null | null | 14.148871 | 2.724518 | null | CO_1204855135357360523549102 | 12048551353573605235491021872330765565868060746473297944333073540890870106681544805036277417732120214535566154215410498090088161161049457660306948178425365 | 8262923670503912484319982232777989446838491584256220159052465383589325432773122665562884172645545956128927764692854010937763544730704968507448757258745206 | [
[
12.747577,
0,
0
],
[
-7.135046,
9.919357,
0
],
[
-0.247605,
-0.979222,
11.954493
]
] | [
[
1.06550253,
-0.28100277,
1.98825932
],
[
11.78707525,
0.54151213,
4.05403158
],
[
1.43247877,
2.5653741,
-0.07532526
],
[
0.89222458,
-0.6035806,
7.63078002
],
[
12.04925678,
-0.09625391,
9.88062755
],
[
1.2545745,
2.10428816,... | [
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.... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4788184747403995359189664 | 4788184747403995359189664543633677998344529095064140035017746214984595855332515199249820854876638989877181029208460651146462740743101901099462051562606768 | 2025-04-16T18:12:40 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -247,204.72354 | [
[
-0.09912,
-0.5876,
0.20353
],
[
-0.42964,
-0.52725,
0.00199
],
[
-0.95795,
0.82926,
-0.48191
],
[
-0.29218,
-0.2639,
-0.00462
],
[
-0.64119,
0.56339,
0.35697
],
[
-0.047,
-0.76973,
0.33508
],
[
0.25725,
-0.5750... | [
[
0.33099897839402426,
0.02659742281011237,
0.002367220918331751
],
[
0.02659742281011237,
0.39590799686591027,
-0.02090176390446674
],
[
0.002367220918331751,
-0.02090176390446674,
0.4280527397793361
]
] | true | null | null | null | null | null | 2.587009 | 1.009935 | null | CO_5859715486256039226486739 | 585971548625603922648673915324356952471184155956323941909909692461705137457471585426375245398810874017916498820339671394602377017189764402499119338584558 | 468512193308765822985747433155508480014365643310596069823240093195926356506260551755499359826640417295793684797900495645834844250144761743883623888364821 | [
[
18.041344,
0,
0
],
[
-0.108546,
18.119675,
0
],
[
0,
-0.061476,
18.031163
]
] | [
[
0.13509921,
-0.066745,
6.05098784
],
[
3.07187428,
9.03722806,
12.0629382
],
[
2.94028282,
12.06729467,
3.02699952
],
[
6.1286545,
2.94882386,
2.92544801
],
[
9.03039526,
3.07487354,
0.05818656
],
[
8.87992863,
6.06215773,
... | [
true,
true,
true
] | Ge15Sb62Te108 | Ge15Sb62Te108 | A108B62C15 | [
"Ge",
"Sb",
"Te"
] | [
0.08108108108108109,
0.33513513513513515,
0.5837837837837838
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 185 | 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/4905/MD_1064850008900002283554905.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, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4768429990194387034249982 | 4768429990194387034249982367508660339058758713315564315653788456295818924775917385795129317394729126708221410672397886004130436607046794764046482874055452 | 2025-04-16T18:43:26 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -162,368.184682 | [
[
1.01144,
0.86057,
0.1094
],
[
1.28884,
1.73077,
-1.52504
],
[
2.61473,
2.38498,
-2.77058
],
[
-0.94553,
0.89507,
-1.39852
],
[
1.87393,
0.0228,
0.24815
],
[
-1.82363,
-6.91575,
-2.126
],
[
3.91733,
2.36534,
... | [
[
0.5950986123551786,
-0.017073037822017953,
-0.07706061004079945
],
[
-0.017073037822017953,
0.3858332138987495,
-0.177242253902502
],
[
-0.07706061004079945,
-0.177242253902502,
0.5239106139628025
]
] | true | null | null | null | null | null | 11.114929 | 4.01153 | null | CO_7573479760047809486947217 | 757347976004780948694721750354749570751761652933060503731703456839928562215035542275455927993153828521040571489987853780135479862182851989446807600711537 | 5670932482243453410776395514186298908614654907265158678402118452085470783585461358253652627397156924721794463477158800652970785153353859235338163535312468 | [
[
10.955348,
0,
0
],
[
-0.023752,
11.476893,
0
],
[
0,
0.484909,
11.06503
]
] | [
[
2.78901054,
5.8070325,
2.75585637
],
[
2.8554675,
5.92104913,
8.15585657
],
[
-0.14862096,
0.11837587,
5.5924432
],
[
4.2851945,
4.2781128,
1.460761
],
[
2.6274813,
0.17997588,
8.27347784
],
[
8.12450705,
8.76729228,
0.014... | [
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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4773247583805122859965585 | 4773247583805122859965585582391105891419572589246521976647541984236856571662734625861679872999455510055927176318169713850836594937223083345069936717568075 | 2025-04-16T21:43:16 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -25,884.920932 | [
[
-0.14113,
1.11512,
0.24384
],
[
-0.68644,
0.10128,
-0.20246
],
[
-0.11246,
0.41776,
-0.14788
],
[
-0.36526,
0.45513,
0.04935
],
[
-0.70605,
0.19439,
0.79509
],
[
0.28135,
0.25116,
-0.48209
],
[
-0.24713,
0.3397... | [
[
-0.006329277896618679,
0.007950947526561294,
-0.04808696812755957
],
[
0.007950947526561294,
0.09661148044004914,
-0.0043135133382369495
],
[
-0.04808696812755957,
-0.0043135133382369495,
0.015510561114226374
]
] | true | null | null | null | null | null | 1.702871 | 0.818838 | null | CO_6183101625189016611309372 | 6183101625189016611309372639781741353290224121643748273965251551583881710429540190475682626939811687922371599012232633948230513525108801802400326614892837 | 10095043089923445893490164008149760723381289189993889983193233138021561123312825855455524981450907529208106690840374791809808497949139379171498159583842126 | [
[
4.552772,
0,
0
],
[
0.387686,
6.033904,
0
],
[
1.353226,
0.681608,
22.631138
]
] | [
[
3.07906164,
0.19031832,
13.52452649
],
[
1.59498117,
3.69495315,
20.4614908
],
[
3.40072827,
0.5523576,
18.10789771
],
[
1.17292664,
3.54402291,
15.83908086
],
[
0.56046556,
3.11937353,
2.25270348
],
[
2.64780563,
0.45878616,
... | [
true,
true,
true
] | Sb8Te12 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
] | [
0.4,
0.6
] | [
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 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/9440/MD_6912131359980503114559440.json | null | {"config-type": "cryst", "masses": [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], "sub-config": "MP", "hash": "6912131359980503114559440824891231363178290412219599235448613152616524499652098042309091007818190153911241... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_4769463269460155136528157 | 4769463269460155136528157195105660161890475042116068331668214907148651618937516593453007382919137377279750014586000674165804012729945195397637961899733290 | 2025-04-16T21:23:51 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -344,712.909527 | [
[
-0.38432,
-0.29565,
-0.73708
],
[
-1.09991,
-0.03662,
-0.36524
],
[
-0.52317,
-0.471,
0.16866
],
[
0.24995,
0.69852,
0.55672
],
[
-0.852,
0.12271,
0.49715
],
[
-0.04255,
0.09486,
-1.1024
],
[
-0.36826,
0.47775,... | [
[
0.14375333728839249,
0.005287593034438859,
0.044359086315062676
],
[
0.005287593034438859,
-0.103046621125601,
0.05810312765751766
],
[
0.044359086315062676,
0.05810312765751766,
0.02842543824396641
]
] | true | null | null | null | null | null | 3.232274 | 0.790011 | null | CO_9898118317980844959820100 | 9898118317980844959820100690620840391639249436087684900877250855692593773874862368431872183532125892300096323244338827321787940694883256933908168516333493 | 2398625190882523284974606021072749356977775331538977282576577322790676657130778346418397404189136924807473041122423061100001136017489635247577526477628216 | [
[
17.792533,
0,
0
],
[
0,
18.871831,
0
],
[
0,
0,
26.688799
]
] | [
[
13.48609948,
0.75938361,
19.37281204
],
[
0,
9.4359155,
0
],
[
4.78067569,
1.055577,
19.49349879
],
[
17.06330603,
2.62882719,
0.23854449
],
[
16.48629419,
13.70310069,
23.00139446
],
[
0.06371506,
0.50650107,
13.42489292
... | [
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
] | [
"extended_gst_gap_22_for_efield_pbesol_iter_E_domain_iter"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/1697/MD_9937472197204168401811697.json | null | {"config-type": "iter_E", "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,... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1068486646985211286901026 | 10684866469852112869010267798821829068278470053528606286000869839996467013642323908583642776636970512208153728628794237774005708031288665236595471561508088 | 2025-04-16T20:17:40 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -335,490.156446 | [
[
0.59008,
-0.26765,
-0.17985
],
[
-0.41577,
-0.28236,
0.08594
],
[
-0.02032,
0.26607,
0.15715
],
[
0.48413,
-0.17301,
-0.61489
],
[
0.05718,
-0.16217,
0.14361
],
[
0.07972,
0.46435,
0.12073
],
[
0.12156,
0.09029... | [
[
-0.5243837921616473,
-0.000886185635556616,
-0.021811826972002707
],
[
-0.000886185635556616,
-0.49553775010404094,
0.010280686199441542
],
[
-0.021811826972002707,
0.010280686199441542,
-0.5223178135970694
]
] | true | null | null | null | null | null | 2.41469 | 0.603527 | null | CO_1232109163301383219072052 | 12321091633013832190720528278293055732800888425966583058860794013033173856344313389181851405526164335811769479888398402167253455811032254355005274405243042 | 9039946982575270607049676394474919505877901138991877056552650741157378753649216132378324009009309111822953763456551717484050257888960331336422227165793432 | [
[
18.148157,
0,
0
],
[
0,
18.12,
0
],
[
0.051675,
0,
18.204182
]
] | [
[
-0.28488459,
0.07304172,
0.05936384
],
[
0.15489173,
3.12182232,
3.03582041
],
[
3.12846336,
-0.13314576,
2.97691168
],
[
2.89699191,
3.12399672,
0.1284305
],
[
0.0613924,
0.04107804,
5.95753701
],
[
0.05935138,
2.99572524,
... | [
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, 72.6... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1068481421007529983005050 | 10684814210075299830050503379766749583737852294955929137369952902181766499712979737539987302466634755783088715092989755554069123890719784555886596359816098 | 2025-04-16T15:43:17 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -313,141.191511 | [
[
-0.99099,
-0.41194,
-0.61217
],
[
0.45528,
0.53437,
0.38867
],
[
0.11667,
-0.34063,
-0.61921
],
[
0.60778,
0.13678,
0.01478
],
[
0.34471,
0.19092,
-0.24597
],
[
0.89471,
-0.76615,
-0.03754
],
[
-0.10712,
0.3016... | [
[
0.22536694685349942,
-0.020202279604305085,
0.016872039372200574
],
[
-0.020202279604305085,
0.32980861884841917,
0.012757286314610693
],
[
0.016872039372200574,
0.012757286314610693,
0.36885520211321904
]
] | true | null | null | null | null | null | 2.790984 | 1.011198 | null | CO_1224955372741964156781947 | 12249553727419641567819473944630558823297070496432274699792805527915024373207091156243625336435015329527616786801269003148395898021128855978336557297760611 | 1832323853369436298508795061763471087602196703024470233412477443653591715710461662607248508470376776436810707932901269043078702712466529449282523809218781 | [
[
18.3,
0,
0
],
[
0,
18.3,
0
],
[
0,
0,
18.3
]
] | [
[
20.4536172,
21.5942379,
26.1432336
],
[
7.9599327,
8.565132,
15.5489061
],
[
11.3477385,
4.2063099,
9.1945971
],
[
7.401618,
10.5148323,
18.7394196
],
[
-4.0081026,
13.1953614,
14.6810103
],
[
11.4862512,
9.7792821,
15.540... | [
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_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/7561/MD_1273065028643973759977561.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... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.