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] | 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_1031573732789603606133961 | 10315737327896036061339612517162816112924023326530114359743548316534344406408359871780112580149460404996709059390340844492844305940339811586150187825247028 | 2025-04-16T18:22:48 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -344,781.760034 | [
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[
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[
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5.6178985... | [
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"extended_gst_gap_22_for_efield_pbesol_iter_6_domain_iter",
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PO_1083146661429325031190846 | 10831466614293250311908460332145134617644162856133786174636088947151722198101524664970342087380808982850626060843592363397827737921115969004124518551339466 | 2025-04-17T17:35:57 | DS_efcq7a0h6z5w_0 | 1 | CASTEP | PBEsol | -3,106.442377 | [
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[
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] | true | null | null | null | null | null | 0.166093 | 0.166093 | null | CO_4065185661199333070040650 | 406518566119933307004065010714097091704839671889728936910155124819270978209129651477005323645679533754384843491068084839103245728014221634524692358448077 | 1211149269538176609456281387918075210733743350595311103836023921562508300614028814762487840835968883991508110865392830919651087062435510329032101551886725 | [
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[
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0
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[
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[
0,
0,
0
],
[
4.76975962,
2.53612887,
1.74248152
]
] | [
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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