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{
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{
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{
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"created_at": "2022-09-04T14:39:13.683571Z",
"structure_string": "Mg2 Pd1 Au1\n1.0\n0.000000 3.245707 3.245707\n3.245707 0.000000 3.245707\n3.245707 3.245707 0.000000\nMg Pd Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"Pd",
"Au"
],
"chemical_system": "Au-Mg-Pd",
"density": 8.547312757418798,
"density_atomic": 0.05849275259578765,
"volume": 68.38454034881681,
"volume_molar": 10.295533194711858,
"formula_full": "Mg2 Pd1 Au1",
"formula_reduced": "Mg2PdAu",
"formula_anonymous": "ABC2",
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"energy_per_atom": -3.587644225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.3505769,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.927000Z",
"spacegroup": 225
},
{
"id": "mp-1204740",
"created_at": "2022-09-04T14:39:13.686447Z",
"structure_string": "Te2 As2 Xe2 O4 F22\n1.0\n5.427636 0.000000 0.000000\n-0.750296 -7.400298 0.000000\n-1.457367 0.021688 -14.137193\nTe As Xe O F\n2 2 2 4 22\ndirect\n0.731088 0.733720 0.632162 Te\n0.268912 0.266280 0.367838 Te\n0.606927 0.764081 0.126056 As\n0.393073 0.235919 0.873944 As\n0.865981 0.736785 0.880108 Xe\n0.134019 0.263215 0.119892 Xe\n0.932962 0.657591 0.746042 O\n0.067038 0.342409 0.253958 O\n0.811827 0.524594 0.556683 O\n0.188173 0.475406 0.443317 O\n0.917196 0.390692 0.617455 F\n0.082804 0.609308 0.382545 F\n0.635232 0.935101 0.692004 F\n0.364768 0.064899 0.307996 F\n0.561140 0.795502 0.516975 F\n0.438860 0.204498 0.483025 F\n0.436955 0.602515 0.665663 F\n0.563045 0.397485 0.334337 F\n0.014316 0.875903 0.596691 F\n0.985684 0.124097 0.403309 F\n0.401410 0.677837 0.028625 F\n0.598590 0.322163 0.971375 F\n0.389136 0.707991 0.205774 F\n0.610864 0.292009 0.794226 F\n0.840816 0.859930 0.210154 F\n0.159184 0.140070 0.789846 F\n0.729896 0.553573 0.137654 F\n0.270104 0.446427 0.862346 F\n0.509822 0.980905 0.103387 F\n0.490178 0.019095 0.896613 F\n0.847738 0.824269 0.035488 F\n0.152262 0.175731 0.964512 F\n",
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"elements": [
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"As",
"Xe",
"O",
"F"
],
"chemical_system": "As-F-O-Te-Xe",
"density": 3.361782374886001,
"density_atomic": 0.05635427519338956,
"volume": 567.8362447247596,
"volume_molar": 10.686218107382217,
"formula_full": "Te2 As2 Xe2 O4 F22",
"formula_reduced": "TeAsXeO2F11",
"formula_anonymous": "ABCD2E11",
"energy": -135.17229598,
"energy_per_atom": -4.224134249375,
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"formation_energy": null,
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"energy_uncorrected": -122.26029598,
"band_gap": 1.478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.976000Z",
"spacegroup": 2
},
{
"id": "mp-1220195",
"created_at": "2022-09-04T14:39:13.692026Z",
"structure_string": "Nd2 Br4 Cl2\n1.0\n4.304726 0.000000 0.000000\n0.000000 7.836162 0.000000\n0.000000 3.877325 6.995908\nNd Br Cl\n2 4 2\ndirect\n0.000000 0.327917 0.332564 Nd\n0.500000 0.665332 0.661318 Nd\n0.000000 0.695577 0.914762 Br\n0.500000 0.091989 0.616068 Br\n0.500000 0.618866 0.295228 Br\n0.500000 0.283926 0.087355 Br\n0.000000 0.905898 0.412443 Cl\n0.000000 0.410495 0.680262 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Nd",
"density": 4.77781908157041,
"density_atomic": 0.03389978768373083,
"volume": 235.98967859728975,
"volume_molar": 17.76453828025048,
"formula_full": "Nd2 Br4 Cl2",
"formula_reduced": "NdBr2Cl",
"formula_anonymous": "ABC2",
"energy": -39.31172816,
"energy_per_atom": -4.91396602,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.94772816,
"band_gap": 3.4716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.045000Z",
"spacegroup": 6
}
]
}