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{
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{
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"structure_string": "Ca1 Zr1 Ti1 Sn1 O6\n1.0\n0.000000 -4.046906 -4.046906\n4.046906 0.000000 -4.046906\n4.046906 -4.046906 -0.000000\nCa Zr Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Ti\n0.750000 0.750000 0.750000 Sn\n0.758328 0.241672 0.241672 O\n0.241672 0.758328 0.758328 O\n0.758328 0.241672 0.758328 O\n0.241672 0.758328 0.241672 O\n0.758328 0.758328 0.241672 O\n0.241672 0.241672 0.758328 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Zr",
"Ti",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn-Ti-Zr",
"density": 4.93410751254641,
"density_atomic": 0.07543982177053056,
"volume": 132.55598655067809,
"volume_molar": 7.982708095888504,
"formula_full": "Ca1 Zr1 Ti1 Sn1 O6",
"formula_reduced": "CaZrTiSnO6",
"formula_anonymous": "ABCDE6",
"energy": -82.72735282,
"energy_per_atom": -8.272735282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.60535282,
"band_gap": 2.2893000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.246000Z",
"spacegroup": 216
},
{
"id": "mp-1518482",
"created_at": "2022-09-04T14:43:51.029750Z",
"structure_string": "Sr1 Zr1 In1 Sb1 O6\n1.0\n0.000000 -4.128975 -4.128975\n4.128975 0.000000 -4.128975\n4.128975 -4.128975 0.000000\nSr Zr In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 In\n0.000000 -0.000000 0.000000 Sb\n0.756291 0.243709 0.243709 O\n0.243709 0.756291 0.756291 O\n0.756291 0.243709 0.756291 O\n0.243709 0.756291 0.243709 O\n0.756291 0.756291 0.243709 O\n0.243709 0.243709 0.756291 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Zr",
"In",
"Sb",
"O"
],
"chemical_system": "In-O-Sb-Sr-Zr",
"density": 6.0321021993726225,
"density_atomic": 0.07103023382788157,
"volume": 140.78512009733367,
"volume_molar": 8.478278101396482,
"formula_full": "Sr1 Zr1 In1 Sb1 O6",
"formula_reduced": "SrZrInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.67715768,
"energy_per_atom": -7.2677157679999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.55515768,
"band_gap": 0.8413000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.311000Z",
"spacegroup": 216
}
]
}