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"structure_string": "Zr10 Sb8\n1.0\n4.425917 -7.665913 0.000000\n4.425917 7.665913 0.000000\n0.000000 0.000000 5.964522\nZr Sb\n10 8\ndirect\n0.280743 0.280743 0.750000 Zr\n0.719257 0.719257 0.250000 Zr\n0.719257 0.000000 0.750000 Zr\n0.000000 0.280743 0.250000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.719257 0.750000 Zr\n0.333333 0.666667 0.000000 Zr\n0.280743 0.000000 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.000000 0.000000 0.500000 Sb\n0.610325 0.610325 0.750000 Sb\n0.389675 0.000000 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.610325 0.000000 0.250000 Sb\n0.389675 0.389675 0.250000 Sb\n0.000000 0.389675 0.750000 Sb\n0.000000 0.610325 0.250000 Sb\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"Sb"
],
"chemical_system": "Sb-Zr",
"density": 7.739121680086917,
"density_atomic": 0.0444733365697458,
"volume": 404.73689154784466,
"volume_molar": 13.54101406481097,
"formula_full": "Zr10 Sb8",
"formula_reduced": "Zr5Sb4",
"formula_anonymous": "A4B5",
"energy": -132.21944821,
"energy_per_atom": -7.345524900555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.68344821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.01696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.044000Z",
"spacegroup": 193
},
{
"id": "mp-675672",
"created_at": "2022-09-04T14:42:45.576054Z",
"structure_string": "Zr10 Sc4 O26\n1.0\n6.494066 -4.839989 0.000000\n6.494066 4.839989 0.000000\n2.886851 0.000000 7.567330\nZr Sc O\n10 4 26\ndirect\n0.004407 0.004407 0.004407 Zr\n0.286004 0.134949 0.547546 Zr\n0.547546 0.286004 0.134949 Zr\n0.602351 0.097972 0.789196 Zr\n0.134949 0.547546 0.286004 Zr\n0.789196 0.602351 0.097972 Zr\n0.867062 0.449564 0.710532 Zr\n0.097972 0.789196 0.602351 Zr\n0.449564 0.710532 0.867062 Zr\n0.710532 0.867062 0.449564 Zr\n0.904482 0.211312 0.394906 Sc\n0.211312 0.394906 0.904482 Sc\n0.500275 0.500275 0.500275 Sc\n0.394906 0.904482 0.211312 Sc\n0.173303 0.021942 0.402160 O\n0.507731 0.047035 0.333749 O\n0.402160 0.173303 0.021942 O\n0.868631 0.047580 0.257911 O\n0.021942 0.402160 0.173303 O\n0.047035 0.333749 0.507731 O\n0.047580 0.257911 0.868631 O\n0.356750 0.356750 0.356750 O\n0.387166 0.282212 0.683156 O\n0.333749 0.507731 0.047035 O\n0.746184 0.127854 0.952464 O\n0.683156 0.387166 0.282212 O\n0.716551 0.314427 0.617940 O\n0.282212 0.683156 0.387166 O\n0.314427 0.617940 0.716551 O\n0.257911 0.868631 0.047580 O\n0.667623 0.488592 0.953035 O\n0.617940 0.716551 0.314427 O\n0.643541 0.643541 0.643541 O\n0.952464 0.746184 0.127854 O\n0.953035 0.667623 0.488592 O\n0.971869 0.603855 0.826178 O\n0.127854 0.952464 0.746184 O\n0.603855 0.826178 0.971869 O\n0.488592 0.953035 0.667623 O\n0.826178 0.971869 0.603855 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Sc",
"O"
],
"chemical_system": "O-Sc-Zr",
"density": 5.2641776213255564,
"density_atomic": 0.08408649492106868,
"volume": 475.7006465491002,
"volume_molar": 7.161840632854225,
"formula_full": "Zr10 Sc4 O26",
"formula_reduced": "Zr5Sc2O13",
"formula_anonymous": "A2B5C13",
"energy": -391.75564482,
"energy_per_atom": -9.7938911205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.8936448200001,
"band_gap": 3.647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.093000Z",
"spacegroup": 146
}
]
}