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{
"id": "mp-583345",
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{
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"structure_string": "Dy1 Ti1 Fe11\n1.0\n0.000000 0.000000 4.719981\n-4.250264 4.222837 2.359990\n-4.250264 -4.222837 -2.359990\nDy Ti Fe\n1 1 11\ndirect\n0.006157 0.993843 0.006157 Dy\n0.631887 0.368113 0.631887 Ti\n0.728647 0.771353 0.228647 Fe\n0.275757 0.224243 0.775757 Fe\n0.499195 0.778911 0.777300 Fe\n0.499195 0.222700 0.221089 Fe\n0.500219 0.997915 0.500131 Fe\n0.001996 0.997915 0.500131 Fe\n0.500219 0.499869 0.002085 Fe\n0.001996 0.499869 0.002085 Fe\n0.354315 0.645685 0.354315 Fe\n0.000208 0.356526 0.356941 Fe\n0.000208 0.643059 0.643474 Fe\n",
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"volume": 169.4300623949189,
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"formula_full": "Dy1 Ti1 Fe11",
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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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{
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"structure_string": "Zn2 Bi4 O8\n1.0\n0.000000 4.827012 4.827012\n4.827012 0.000000 4.827012\n4.827012 4.827012 0.000000\nZn Bi O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.625000 0.625000 0.125000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.625000 0.125000 0.625000 Bi\n0.372773 0.875742 0.875742 O\n0.875742 0.875742 0.372773 O\n0.875742 0.875742 0.875742 O\n0.877227 0.374258 0.374258 O\n0.374258 0.877227 0.374258 O\n0.374258 0.374258 0.877227 O\n0.875742 0.372773 0.875742 O\n0.374258 0.374258 0.374258 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zn",
"density": 8.081516988967463,
"density_atomic": 0.06223904276195193,
"volume": 224.9391921650585,
"volume_molar": 9.67582484041908,
"formula_full": "Zn2 Bi4 O8",
"formula_reduced": "Zn(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -78.51707995999999,
"energy_per_atom": -5.608362854285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.02107996,
"band_gap": 0.3976999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.814000Z",
"spacegroup": 227
},
{
"id": "mp-865424",
"created_at": "2022-09-04T14:44:29.793948Z",
"structure_string": "Cs1 U1 O3\n1.0\n4.415419 0.000000 0.000000\n0.000000 4.415419 0.000000\n0.000000 0.000000 4.415419\nCs U O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"U",
"O"
],
"chemical_system": "Cs-O-U",
"density": 8.081229651506295,
"density_atomic": 0.05808369522693181,
"volume": 86.082677427204,
"volume_molar": 10.368040009285943,
"formula_full": "Cs1 U1 O3",
"formula_reduced": "CsUO3",
"formula_anonymous": "ABC3",
"energy": -43.12744406,
"energy_per_atom": -8.625488812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.06644406,
"band_gap": 0.4571000000000005,
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"is_magnetic": true,
"total_magnetization": 0.9998264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.989000Z",
"spacegroup": 221
}
]
}