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{
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{
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{
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{
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{
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{
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"structure_string": "Ba4 Ce4 Sn8 Se24\n1.0\n4.289702 0.000000 0.000000\n0.000000 20.453322 0.000000\n0.000000 0.000000 12.529613\nBa Ce Sn Se\n4 4 8 24\ndirect\n0.500000 0.078818 0.318246 Ba\n0.500000 0.921182 0.818246 Ba\n0.500000 0.360101 0.753551 Ba\n0.500000 0.639899 0.253551 Ba\n0.500000 0.118801 0.682873 Ce\n0.500000 0.881199 0.182873 Ce\n0.500000 0.580998 0.875759 Ce\n0.500000 0.419002 0.375759 Ce\n0.500000 0.254333 0.102939 Sn\n0.500000 0.745667 0.602939 Sn\n0.000000 0.092971 0.996376 Sn\n0.000000 0.907029 0.496376 Sn\n0.000000 0.248014 0.498638 Sn\n0.000000 0.751986 0.998638 Sn\n0.000000 0.575826 0.545872 Sn\n0.000000 0.424174 0.045872 Sn\n0.500000 0.013047 0.065263 Se\n0.500000 0.986953 0.565263 Se\n0.500000 0.170202 0.916552 Se\n0.500000 0.829798 0.416552 Se\n0.500000 0.504227 0.593839 Se\n0.500000 0.495773 0.093839 Se\n0.500000 0.737935 0.872673 Se\n0.500000 0.262065 0.372673 Se\n0.000000 0.041954 0.789107 Se\n0.000000 0.958046 0.289107 Se\n0.000000 0.116573 0.506978 Se\n0.000000 0.883427 0.006978 Se\n0.000000 0.166484 0.179191 Se\n0.000000 0.833516 0.679191 Se\n0.000000 0.230117 0.709201 Se\n0.000000 0.769883 0.209201 Se\n0.000000 0.311746 0.949942 Se\n0.000000 0.688254 0.449942 Se\n0.000000 0.379280 0.538318 Se\n0.000000 0.620720 0.038318 Se\n0.000000 0.477724 0.842383 Se\n0.000000 0.522276 0.342383 Se\n0.000000 0.640134 0.738619 Se\n0.000000 0.359866 0.238619 Se\n",
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{
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"id": "mp-1218976",
"created_at": "2022-09-04T14:47:08.669048Z",
"structure_string": "Sn2 Ge1 Te3\n1.0\n2.213165 -3.833315 0.000000\n2.213165 3.833315 0.000000\n0.000000 0.000000 10.983464\nSn Ge Te\n2 1 3\ndirect\n0.333333 0.666667 0.827135 Sn\n0.666667 0.333333 0.172865 Sn\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.348092 Te\n0.666667 0.333333 0.651908 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sn",
"Ge",
"Te"
],
"chemical_system": "Ge-Sn-Te",
"density": 6.173578266562528,
"density_atomic": 0.03219538492073232,
"volume": 186.3621141592962,
"volume_molar": 18.70498139664118,
"formula_full": "Sn2 Ge1 Te3",
"formula_reduced": "Sn2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -24.54697553,
"energy_per_atom": -4.091162588333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.28097553,
"band_gap": 0.0482999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.471000Z",
"spacegroup": 164
}
]
}