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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": "Mg14 Nb1 Co1 O16\n1.0\n8.623555 0.000000 0.000000\n0.000000 8.655055 0.000000\n0.000000 0.000000 4.269059\nMg Nb Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.234477 0.500000 Mg\n0.000000 0.765523 0.500000 Mg\n0.500000 0.246599 0.500000 Mg\n0.500000 0.753401 0.500000 Mg\n0.247308 0.000000 0.500000 Mg\n0.258108 0.500000 0.500000 Mg\n0.752692 0.000000 0.500000 Mg\n0.741892 0.500000 0.500000 Mg\n0.250773 0.241741 0.000000 Mg\n0.250773 0.758259 0.000000 Mg\n0.749227 0.241741 0.000000 Mg\n0.749227 0.758259 0.000000 Mg\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Co\n0.263722 0.000000 0.000000 O\n0.256783 0.500000 0.000000 O\n0.736278 0.000000 0.000000 O\n0.743217 0.500000 0.000000 O\n0.248251 0.251254 0.500000 O\n0.248251 0.748746 0.500000 O\n0.751749 0.251254 0.500000 O\n0.751749 0.748746 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.252439 0.000000 O\n0.000000 0.747561 0.000000 O\n0.500000 0.252416 0.000000 O\n0.500000 0.747584 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mg-Nb-O",
"density": 3.8987053239928335,
"density_atomic": 0.10042958122418302,
"volume": 318.6312201040477,
"volume_molar": 5.996381431240992,
"formula_full": "Mg14 Nb1 Co1 O16",
"formula_reduced": "Mg14NbCoO16",
"formula_anonymous": "ABC14D16",
"energy": -208.53925063,
"energy_per_atom": -6.5168515821875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.90925063,
"band_gap": 1.5412999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.144448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.499000Z",
"spacegroup": 47
},
{
"id": "mp-1190188",
"created_at": "2022-09-04T14:47:34.300852Z",
"structure_string": "Ba4 Ge10 Ir8\n1.0\n3.440034 -5.726789 0.000000\n3.440034 5.726789 0.000000\n0.000000 0.000000 11.738843\nBa Ge Ir\n4 10 8\ndirect\n0.202048 0.797952 0.500000 Ba\n0.202048 0.797952 0.000000 Ba\n0.797952 0.202048 0.500000 Ba\n0.797952 0.202048 0.000000 Ba\n0.506873 0.889558 0.250000 Ge\n0.110442 0.493127 0.750000 Ge\n0.493127 0.110442 0.750000 Ge\n0.889558 0.506873 0.250000 Ge\n0.340895 0.340895 0.428577 Ge\n0.659105 0.659105 0.571423 Ge\n0.340895 0.340895 0.071423 Ge\n0.659105 0.659105 0.928577 Ge\n0.021899 0.021899 0.250000 Ge\n0.978101 0.978100 0.750000 Ge\n0.474750 0.231483 0.250000 Ir\n0.768517 0.525250 0.750000 Ir\n0.525250 0.768517 0.750000 Ir\n0.231483 0.474750 0.250000 Ir\n0.694315 0.694315 0.365039 Ir\n0.305685 0.305685 0.634961 Ir\n0.694315 0.694315 0.134961 Ir\n0.305685 0.305685 0.865039 Ir\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ge",
"Ir"
],
"chemical_system": "Ba-Ge-Ir",
"density": 10.100855672403556,
"density_atomic": 0.04756565415508377,
"volume": 462.5186048797073,
"volume_molar": 12.660691557747365,
"formula_full": "Ba4 Ge10 Ir8",
"formula_reduced": "Ba2Ge5Ir4",
"formula_anonymous": "A2B4C5",
"energy": -137.13543952,
"energy_per_atom": -6.233429069090909,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.13543952,
"band_gap": 0.2012999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0005391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.305000Z",
"spacegroup": 63
}
]
}