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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:43:56.595298Z",
"structure_string": "Ge1 Sb4 Te4\n1.0\n2.167125 -3.753570 0.000000\n2.167125 3.753570 0.000000\n0.000000 0.000000 17.367316\nGe Sb Te\n1 4 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.544520 Sb\n0.666667 0.333333 0.455480 Sb\n0.666667 0.333333 0.785790 Sb\n0.333333 0.666667 0.214210 Sb\n0.333333 0.666667 0.901800 Te\n0.666667 0.333333 0.098200 Te\n0.000000 0.000000 0.687221 Te\n0.000000 0.000000 0.312779 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Sb",
"Te"
],
"chemical_system": "Ge-Sb-Te",
"density": 6.288892352067921,
"density_atomic": 0.031853072184841895,
"volume": 282.5473143618116,
"volume_molar": 18.905996649408877,
"formula_full": "Ge1 Sb4 Te4",
"formula_reduced": "Ge(SbTe)4",
"formula_anonymous": "AB4C4",
"energy": -36.111868650000005,
"energy_per_atom": -4.01242985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -34.42386865,
"band_gap": 0.0991999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.408000Z",
"spacegroup": 164
},
{
"id": "mp-699401",
"created_at": "2022-09-04T14:39:18.479899Z",
"structure_string": "Cs8 Sc8 As8 O32 F8\n1.0\n10.354390 0.000000 0.000000\n0.000000 10.506960 0.000000\n0.000000 0.000000 10.740900\nCs Sc As O F\n8 8 8 32 8\ndirect\n0.083955 0.564466 0.119640 Cs\n0.247888 0.889435 0.659398 Cs\n0.252112 0.889435 0.159398 Cs\n0.416045 0.564466 0.619640 Cs\n0.583955 0.064466 0.380360 Cs\n0.747888 0.389435 0.840602 Cs\n0.752112 0.389435 0.340602 Cs\n0.916045 0.064466 0.880360 Cs\n0.072150 0.200534 0.184926 Sc\n0.233422 0.255620 0.936853 Sc\n0.266578 0.255620 0.436853 Sc\n0.427850 0.200534 0.684926 Sc\n0.572150 0.700534 0.315074 Sc\n0.733422 0.755620 0.563147 Sc\n0.766578 0.755620 0.063147 Sc\n0.927850 0.700534 0.815074 Sc\n0.969949 0.777455 0.381710 As\n0.555510 0.048344 0.940946 As\n0.944490 0.048344 0.440946 As\n0.530051 0.777455 0.881710 As\n0.469949 0.277455 0.118290 As\n0.055510 0.548344 0.559054 As\n0.444490 0.548344 0.059054 As\n0.030051 0.277455 0.618290 As\n0.938745 0.419218 0.550366 O\n0.069842 0.169384 0.489009 O\n0.562926 0.092293 0.786396 O\n0.164419 0.601963 0.456399 O\n0.554624 0.843003 0.551696 O\n0.525132 0.308048 0.558337 O\n0.338432 0.127069 0.544423 O\n0.172086 0.370210 0.586961 O\n0.327914 0.370210 0.086961 O\n0.161568 0.127069 0.044423 O\n0.974868 0.308048 0.058337 O\n0.945376 0.843003 0.051696 O\n0.335581 0.601963 0.956399 O\n0.937074 0.092293 0.286396 O\n0.430158 0.169384 0.989009 O\n0.561255 0.419218 0.050366 O\n0.438745 0.919218 0.949634 O\n0.569842 0.669384 0.010991 O\n0.062926 0.592293 0.713604 O\n0.664419 0.101963 0.043601 O\n0.054624 0.343003 0.948304 O\n0.025132 0.808048 0.941663 O\n0.838432 0.627069 0.955577 O\n0.672086 0.870210 0.913039 O\n0.827914 0.870210 0.413039 O\n0.661568 0.627069 0.455577 O\n0.474868 0.808048 0.441663 O\n0.445376 0.343003 0.448304 O\n0.835581 0.101963 0.543601 O\n0.437074 0.592293 0.213604 O\n0.930158 0.669384 0.510991 O\n0.061255 0.919218 0.449634 O\n0.120264 0.346667 0.302120 F\n0.241818 0.145690 0.779937 F\n0.258182 0.145690 0.279937 F\n0.379736 0.346667 0.802120 F\n0.620264 0.846667 0.197880 F\n0.741818 0.645690 0.720063 F\n0.758182 0.645690 0.220063 F\n0.879736 0.846667 0.697880 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
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"As",
"O",
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],
"chemical_system": "As-Cs-F-O-Sc",
"density": 3.817247351248496,
"density_atomic": 0.05476936467209657,
"volume": 1168.536468939655,
"volume_molar": 10.995454842418702,
"formula_full": "Cs8 Sc8 As8 O32 F8",
"formula_reduced": "CsScAsO4F",
"formula_anonymous": "ABCDE4",
"energy": -420.34528426,
"energy_per_atom": -6.5678950665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -401.76928426,
"band_gap": 2.2703999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.159000Z",
"spacegroup": 33
}
]
}