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{
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{
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{
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{
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{
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"id": "mp-1215206",
"created_at": "2022-09-04T14:47:15.322553Z",
"structure_string": "Zr1 Mo1\n1.0\n1.669977 -2.490116 0.000000\n1.669977 2.490116 0.000000\n0.000000 0.000000 4.502669\nZr Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"Mo"
],
"chemical_system": "Mo-Zr",
"density": 8.299297429598466,
"density_atomic": 0.053407212228227675,
"volume": 37.44812575974386,
"volume_molar": 11.275894226167974,
"formula_full": "Zr1 Mo1",
"formula_reduced": "ZrMo",
"formula_anonymous": "AB",
"energy": -19.18418731,
"energy_per_atom": -9.592093655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.18418731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.492000Z",
"spacegroup": 65
},
{
"id": "mp-557434",
"created_at": "2022-09-04T14:43:23.683127Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n3.392834 -5.600151 0.000000\n3.392834 5.600151 0.000000\n0.000000 0.000000 8.413309\nZr Mn Tl F\n2 2 2 14\ndirect\n0.192636 0.807364 0.750000 Zr\n0.807364 0.192636 0.250000 Zr\n0.812331 0.187669 0.750000 Mn\n0.187669 0.812331 0.250000 Mn\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.447547 0.156250 0.750000 F\n0.804356 0.195644 0.494290 F\n0.474794 0.166601 0.250000 F\n0.833399 0.525206 0.250000 F\n0.525206 0.833399 0.750000 F\n0.195644 0.804356 0.505710 F\n0.195644 0.804356 0.994290 F\n0.007681 0.992319 0.750000 F\n0.156250 0.447547 0.250000 F\n0.804356 0.195644 0.005710 F\n0.992319 0.007681 0.250000 F\n0.166601 0.474794 0.750000 F\n0.843750 0.552453 0.750000 F\n0.552453 0.843750 0.250000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Tl",
"F"
],
"chemical_system": "F-Mn-Tl-Zr",
"density": 5.022813771820177,
"density_atomic": 0.06255626508932556,
"volume": 319.7121818484772,
"volume_molar": 9.626758808891234,
"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
"formula_anonymous": "ABCD7",
"energy": -133.92672022,
"energy_per_atom": -6.696336011,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.12272022,
"band_gap": 2.3108,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.170000Z",
"spacegroup": 63
}
]
}