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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": "Rb2 Ge6\n1.0\n3.756457 -6.506374 0.000000\n3.756457 6.506374 0.000000\n0.000000 0.000000 4.947765\nRb Ge\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.117582 0.235164 0.250000 Ge\n0.764836 0.882418 0.250000 Ge\n0.117582 0.882418 0.250000 Ge\n0.882418 0.764836 0.750000 Ge\n0.235164 0.117582 0.750000 Ge\n0.882418 0.117582 0.750000 Ge\n",
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{
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{
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"id": "mp-558702",
"created_at": "2022-09-04T14:40:03.180282Z",
"structure_string": "Cs6 Mn6 F18\n1.0\n3.165280 -5.482426 0.000000\n3.165280 5.482426 0.000000\n0.000000 0.000000 15.382991\nCs Mn F\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.097619 Cs\n0.666667 0.333333 0.597619 Cs\n0.666667 0.333333 0.902381 Cs\n0.333333 0.666667 0.402381 Cs\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.651818 Mn\n0.666667 0.333333 0.151818 Mn\n0.666667 0.333333 0.348182 Mn\n0.333333 0.666667 0.848182 Mn\n0.000000 0.000000 0.500000 Mn\n0.330846 0.165423 0.079260 F\n0.834577 0.165423 0.420740 F\n0.834577 0.669154 0.420740 F\n0.330846 0.165423 0.420740 F\n0.669154 0.834577 0.920740 F\n0.165423 0.330846 0.579260 F\n0.522470 0.044940 0.250000 F\n0.477530 0.522470 0.750000 F\n0.044940 0.522470 0.750000 F\n0.955060 0.477530 0.250000 F\n0.522470 0.477530 0.250000 F\n0.477530 0.955060 0.750000 F\n0.834577 0.669154 0.079260 F\n0.165423 0.834577 0.579260 F\n0.669154 0.834577 0.579260 F\n0.165423 0.330846 0.920740 F\n0.834577 0.165423 0.079260 F\n0.165423 0.834577 0.920740 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"F"
],
"chemical_system": "Cs-F-Mn",
"density": 4.56903758495555,
"density_atomic": 0.05619084473443236,
"volume": 533.8948033578279,
"volume_molar": 10.717298856177866,
"formula_full": "Cs6 Mn6 F18",
"formula_reduced": "CsMnF3",
"formula_anonymous": "ABC3",
"energy": -184.50472201,
"energy_per_atom": -6.150157400333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.18072201,
"band_gap": 3.4556,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0004411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.922000Z",
"spacegroup": 194
}
]
}