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{
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{
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{
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"structure_string": "Y6 Al2 O12\n1.0\n4.472915 -4.659185 0.000000\n4.472915 4.659185 0.000000\n-0.380297 0.000000 6.447507\nY Al O\n6 2 12\ndirect\n0.564618 0.070815 0.255135 Y\n0.744865 0.435382 0.929185 Y\n0.929185 0.744865 0.435382 Y\n0.070815 0.255135 0.564618 Y\n0.255135 0.564618 0.070815 Y\n0.435382 0.929185 0.744865 Y\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.928676 0.068100 0.292456 O\n0.707544 0.071324 0.931900 O\n0.790280 0.455974 0.582237 O\n0.931900 0.707544 0.071324 O\n0.417763 0.209720 0.544026 O\n0.544026 0.417763 0.209720 O\n0.455974 0.582237 0.790280 O\n0.582237 0.790280 0.455974 O\n0.068100 0.292456 0.928676 O\n0.209720 0.544026 0.417763 O\n0.292456 0.928676 0.068100 O\n0.071324 0.931900 0.707544 O\n",
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"nelements": 3,
"elements": [
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"Al",
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],
"chemical_system": "Al-O-Y",
"density": 4.815950926532923,
"density_atomic": 0.07442306937411199,
"volume": 268.73387738771476,
"volume_molar": 8.091766183046998,
"formula_full": "Y6 Al2 O12",
"formula_reduced": "Y3AlO6",
"formula_anonymous": "AB3C6",
"energy": -181.72795971,
"energy_per_atom": -9.0863979855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.48395971,
"band_gap": 4.7324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.007000Z",
"spacegroup": 148
},
{
"id": "mp-1186018",
"created_at": "2022-09-04T14:48:17.755735Z",
"structure_string": "Na3 Au1\n1.0\n0.000000 3.677781 3.677781\n3.677781 0.000000 3.677781\n3.677781 3.677781 0.000000\nNa Au\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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],
"chemical_system": "Au-Na",
"density": 4.4385226282112376,
"density_atomic": 0.0402042903881706,
"volume": 99.49186918560635,
"volume_molar": 14.9788510177807,
"formula_full": "Na3 Au1",
"formula_reduced": "Na3Au",
"formula_anonymous": "AB3",
"energy": -7.97887854,
"energy_per_atom": -1.994719635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -7.97887854,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.122000Z",
"spacegroup": 225
}
]
}