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[
1.54432834,
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true,
true
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1
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32,
32,
32,
32,
32,
32,
32,
32
] | 8 | 1 | 3 | [
1,
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1
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PO_1070120165460222144434486 | 10701201654602221444344863901413960932038125599940578637062071052644526925800631453055049135956115066668244986856182299734826912002802193187889514983027596 | 2025-04-16T20:04:30 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -408,344.213149 | [
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[
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] | true | null | null | null | null | null | 1.730792 | 0.709424 | null | CO_5077225391590607416343027 | 5077225391590607416343027786257992553666465846603778890581500488523951772381732364993498902201187252681458052291678132550184854903720185270794378116611244 | 4486263323105332830823306250267297172365829715406052836849983493375941350181419125012138768934586346431036002748174935976103539764111709785191068391268935 | [
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15.89910374
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[
12.15410521,
6.22007686... | [
true,
true,
true
] | Ge104Sb26Te144 | Ge52Sb13Te72 | A72B52C13 | [
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32,
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32,
... | 274 | 3 | 3 | [
1,
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1
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PO_1071480173598879200903023 | 10714801735988792009030234527326603599238241705008545190339615760326068776528426510409879916298143482828819947430264682401794561173644839402710995982249144 | 2025-04-17T18:48:22 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -14,308.501946 | [
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] | true | null | null | null | null | null | 0.309317 | 0.30929 | null | CO_1300716526402216651630727 | 13007165264022166516307272474543675724807036485149559010977488635820820249596975356041575589642464464113217801498537146979623643121084057512969162529079689 | 10919834376450718106222725944438283884293764949945353395454703503977859421984417191447489458863863278481318176935616676448314907159828549706288941599958465 | [
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[
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true,
true
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1
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51,
51,
51,
51,
51,
51
] | 6 | 1 | 3 | [
1,
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] | 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_5002353234474265348819250 | 5002353234474265348819250076542492119497414869989753533567134423137392523992776789909329386767860732804706298497150507455784312781104643028139277582759821 | 2025-04-16T19:02:23 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,110.491353 | [
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[
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] | true | null | null | null | null | null | 0.853026 | 0.853026 | null | CO_1145382024997724534314448 | 11453820249977245343144481602552350561469538946346069177664879305400292993848070568189019785251717739047466812034872927182567153371380708442238416626939072 | 9118724418366368706169751573096918791733314498866417460115287279667103260081909263138316022966921249001294788207658716713838045321291803051930913473541303 | [
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0,
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0
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[
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] | [
true,
true,
true
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0.5,
0.5
] | [
32,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | 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_5010896772971797672009770 | 5010896772971797672009770280546197284287993909441301823531654872141093969218123909372934214553716410883725435072905851202437891435648541008862063023964548 | 2025-04-16T18:14:35 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -64,316.197636 | [
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[
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[
1.13768,
0.1181... | [
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] | true | null | null | null | null | null | 4.584609 | 1.806277 | null | CO_1775809002634512746416861 | 1775809002634512746416861585261561132173242590932416334235042991832304868139799427146149421513933793362217794322863832173006798228297597923303245502036092 | 12286578882311833776550617293012819880057101319249805583079574629313162009532021817445554758245372830763811350125859728125899556179897543480983234867009467 | [
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] | [
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[
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[
3.59366317,
-0.3374065... | [
true,
true,
true
] | Ge4Sb16Te28 | GeSb4Te7 | A7B4C | [
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 48 | 3 | 3 | [
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1,
1
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] | 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_5020357650585576048627506 | 5020357650585576048627506747339341987595456676810897285063425181610433720970639667852967419949189561283298390104514001404482093079211048508544592167906632 | 2025-04-16T21:57:13 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -189,757.341329 | [
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[
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-0.28... | [
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] | true | null | null | null | null | null | 8.433189 | 2.273032 | null | CO_2733490273215016060559014 | 2733490273215016060559014791007929096983332383971924598901170272986327367097750142101149228161138584415026475057646402216707088586508384063071428317465537 | 4426336265574783818352822445388284121539656597600894818436092708015034371447582362649484915977746307706141640025608567289319926081899418654901488715850733 | [
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[
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[
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[
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4.78335... | [
true,
true,
true
] | Ge36Sb24Te72 | Ge3Sb2Te6 | A6B3C2 | [
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PO_5015725543316076061231075 | 5015725543316076061231075256057087820072840240430312103771663522423136016104296282524669103375103712728306399593611155275041212475853176679465067196914340 | 2025-04-16T20:49:43 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -77,825.295549 | [
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PO_1074972802224210000826719 | 10749728022242100008267198203387107775975630287953554226829028163288565996386651718442940732136786016600523001300083374595505432434261684536385609108109865 | 2025-04-16T16:23:10 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -257,278.63827 | [
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[
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[
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51
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... | 192 | 3 | 3 | [
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... | 192 | 3 | 3 | [
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51
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[
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14.9438106... | [
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[
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PO_5148481088122784153333596 | 5148481088122784153333596732437890108463090470049803666732531909905103893928051630707826181841196080811021570865705815862758846209032237210793962971792432 | 2025-04-16T21:13:40 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -62,379.846562 | [
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[
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[
2.27383759,
1.382862... | [
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true,
true
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0.7272727272727273,
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52,
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] | 33 | 2 | 3 | [
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1
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] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/8638/MD_1298550513547300544578638.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], "sub-config": "MP", "hash": ... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_5151296177492354835568825 | 5151296177492354835568825544356570607333028429302728878353010373203678855324610714090176920851430324253172981210865416574971267589574783862912614361271683 | 2025-04-16T15:44:18 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -114,463.852439 | [
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[
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[
2.... | [
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true
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51,
51,
51,
51,
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] | 48 | 1 | 3 | [
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1,
1
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] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/5994/MD_2715333019700714844145994.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_5151926077454722741524063 | 5151926077454722741524063711017237856306259958365816149502342172838259527357881782892151893626263150232038278199619775194023273153623384064472033414147045 | 2025-04-17T17:56:16 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -14,307.565671 | [
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[
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] | true | null | null | null | null | null | 1.351664 | 0.982717 | null | CO_1281158610603919969105413 | 12811586106039199691054135711743806518285366194311407530027879404685145379568244897836385142257765300979908591767361054288461271052506859907239710812189461 | 1965713924295662374351649768697771126273397803877172532370640761457911094810240673295237683222725762011817864316822363449802445873903358868014069035996005 | [
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[
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... | [
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true,
true
] | Sb6 | Sb | A | [
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1
] | [
51,
51,
51,
51,
51,
51
] | 6 | 1 | 3 | [
1,
1,
1
] | [
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] | 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_5155284723465143517026375 | 5155284723465143517026375346967621172859028658562099498474499312885788868204558507227997366618651194928639534489729374493843656486849311035518807217240693 | 2025-04-16T20:11:54 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -311,278.529017 | [
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[
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[
0.44339,
0.05259... | [
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] | true | null | null | null | null | null | 1.822836 | 0.672641 | null | CO_9482209584937086946607437 | 9482209584937086946607437357099153711904771345662783041415936393915987758741735888032074415275907305729093054975588421081323505639857213381482618419109621 | 4661662473284370968225832843319305147010705161751171377165213613664191841135792779165357034542607018363858822976707436041206056091154984809658641278032729 | [
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] | [
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[
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4.96363077
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[
8.47738825,
10.48650... | [
true,
true,
true
] | Sb96Te144 | Sb2Te3 | A3B2 | [
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0.6
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... | 240 | 2 | 3 | [
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1
] | [
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] | 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_5166909062565157782258958 | 516690906256515778225895847078838360842398190165188428693627092914529648378847045398278275556085484202979472787415289405926021256028356248493201840632569 | 2025-04-16T17:34:29 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -189,788.421992 | [
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[
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[
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0.243... | [
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] | true | null | null | null | null | null | 5.038738 | 1.181081 | null | CO_1272891960980799711729934 | 12728919609807997117299342975883252193275206446274717166833249508433276683014277755975563804460710010140063043205698787182911907594281990840339466163814215 | 8165031047821658768205614521571708605098358546131995509836270146671571656515262607208435688890880320397673609753473159360024052270640701152165500071097039 | [
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[
2.09165607,
1.359245... | [
true,
true,
true
] | Ge36Sb24Te72 | Ge3Sb2Te6 | A6B3C2 | [
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... | 132 | 3 | 3 | [
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"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/7162/MD_4849465936302868063207162.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, 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_5134158329751587900070399 | 5134158329751587900070399795665752774764074011383907542102091579339960702077904638728072704718050128681666942974595297083428976790445440461131429188069520 | 2025-04-16T16:49:28 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -311,271.906628 | [
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[
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[
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-0.1617... | [
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[
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[
17.04479838,
2.534974... | [
true,
true,
true
] | Sb96Te144 | Sb2Te3 | A3B2 | [
"Sb",
"Te"
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0.4,
0.6
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51,
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... | 240 | 2 | 3 | [
1,
1,
1
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"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/0967/MD_1077704812080900922730967.json | null | {"config-type": "iter_6", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_5152262703013835256346338 | 5152262703013835256346338072235638054991419821322245849865075116255862701670352537225385429836370206033586993387294292213917751287099042165313781763406263 | 2025-04-16T21:13:01 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,110.627745 | [
[
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],
[
0.03754,
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],
[
0.00013523319414320836,
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] | true | null | null | null | null | null | 0.045305 | 0.045305 | null | CO_8640092554670309697136628 | 8640092554670309697136628839719438132863602849195628168157448576855675733040917155208133621875846363234377843031830119289039623362464484761840565338887805 | 1379349266452795451923930919806745864858881103921551779505939643135562105664091094240366422708960620444036414764631850151798993589156987160310017411738114 | [
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[
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0,
0,
0
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[
4.7817085,
2.65053984,
1.84679106
]
] | [
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",
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"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_1031561659908320080677952 | 10315616599083200806779528828066688271148955716985107192474416210746008935205857879182878915071628862662666830939606239951451859273769021146663561420073502 | 2025-04-16T18:11:35 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -114,335.143762 | [
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[
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[
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-1.94... | [
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] | true | null | null | null | null | null | 6.326711 | 2.025834 | null | CO_1237462931652001480387868 | 12374629316520014803878687863694286641569202468629894023219088423168707084394754712027898008739506030153876917282610470793627521642946668070387882387618344 | 11779448329613326573017842820656435379623137206332281741656779299024532109051342122143670942507761399268443972955030978023095078502986116904488214692825108 | [
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[
2.047295,
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... | [
true,
true,
true
] | Ge18Sb18Te45 | Ge2Sb2Te5 | A5B2C2 | [
"Ge",
"Sb",
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52,
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52,
52,
52,
52,
52,
52,
... | 81 | 3 | 3 | [
1,
1,
1
] | [
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"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/3528/MD_1833062707632126152463528.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, ... | {"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_... |
PO_1082335665291776079334270 | 10823356652917760793342708936390089223985542789805942246842578776534964906729630126180652086581090502036441274204464696220881552538597830005100185097811824 | 2025-04-16T17:32:32 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -379,553.636536 | [
[
0.15559,
1.43867,
-0.35253
],
[
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],
[
0.15786,
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[
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],
[
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[
1.08224,
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[
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0.6125380470114334
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] | true | null | null | null | null | null | 3.423736 | 0.917852 | null | CO_4803513507854088243723514 | 4803513507854088243723514412084870486407527421842521718575279554045543028415489422420290156575732958609108394023323256406375757612842250855485715014682409 | 7425168307926089600260535714662706680259123242182295016099022978479620490273912653112770423300990565257133271052530424483738624423603111932505545544469085 | [
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0
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0
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[
0,
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24.474512
]
] | [
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[
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[
5.19258589,
3.5895849,
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],
[
4.47437522,
1.40888752,... | [
true,
true,
true
] | Ge72Sb48Te144 | Ge3Sb2Te6 | A6B3C2 | [
"Ge",
"Sb",
"Te"
] | [
0.2727272727272727,
0.18181818181818182,
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32,
32,
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... | 264 | 3 | 3 | [
1,
1,
1
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"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/2207/MD_3758519058302619601002207.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_1082439052400339644532976 | 10824390524003396445329762489825783824875322064693529456254351226406606037712814315735986663714300367196239472636420979915923563863525446206013728954018720 | 2025-04-16T17:45:46 | DS_jy3ylaf48xg3_0 | 1 | CASTEP | PBE | -3,110.602683 | [
[
0.33779,
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0.13413
],
[
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] | true | null | null | null | null | null | 0.410633 | 0.410633 | null | CO_6666222439606825658521304 | 6666222439606825658521304070233836762210278509249259950208423353209891742755468083986944548146080803614816217941967286100302168720194054983976887329689318 | 3278255123178581541648993919913906809957990842483109963989866703434092460226033267953863487154788879737122655982146979345913272207933369901899459357802049 | [
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[
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0
],
[
2.230115,
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3.490488
]
] | [
[
0,
0,
0
],
[
4.74671987,
2.68556933,
1.88486003
]
] | [
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_... |
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