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{
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{
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{
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{
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"structure_string": "Ba1 Y1 Mg30 O32\n1.0\n8.738488 0.000000 0.000000\n0.000000 8.738488 0.000000\n0.000000 0.000000 8.728131\nBa Y Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249286 0.249286 0.000000 Mg\n0.750714 0.249286 0.000000 Mg\n0.249286 0.750714 0.000000 Mg\n0.750714 0.750714 0.000000 Mg\n0.250343 0.250343 0.500000 Mg\n0.749657 0.250343 0.500000 Mg\n0.250343 0.749657 0.500000 Mg\n0.749657 0.749657 0.500000 Mg\n0.256132 0.000000 0.257391 Mg\n0.743868 0.000000 0.257391 Mg\n0.243373 0.500000 0.258761 Mg\n0.756627 0.500000 0.258761 Mg\n0.256132 0.000000 0.742609 Mg\n0.743868 0.000000 0.742609 Mg\n0.243373 0.500000 0.741239 Mg\n0.756627 0.500000 0.741239 Mg\n0.000000 0.256132 0.257391 Mg\n0.500000 0.243373 0.258761 Mg\n0.000000 0.743868 0.257391 Mg\n0.500000 0.756627 0.258761 Mg\n0.000000 0.256132 0.742609 Mg\n0.500000 0.243373 0.741239 Mg\n0.000000 0.743868 0.742609 Mg\n0.500000 0.756627 0.741239 Mg\n0.000000 0.000000 0.258802 O\n0.500000 0.000000 0.257284 O\n0.000000 0.500000 0.257284 O\n0.500000 0.500000 0.278872 O\n0.000000 0.000000 0.741198 O\n0.500000 0.000000 0.742716 O\n0.000000 0.500000 0.742716 O\n0.500000 0.500000 0.721128 O\n0.250136 0.250136 0.249089 O\n0.749864 0.250136 0.249089 O\n0.250136 0.749864 0.249089 O\n0.749864 0.749864 0.249089 O\n0.250136 0.250136 0.750911 O\n0.749864 0.250136 0.750911 O\n0.250136 0.749864 0.750911 O\n0.749864 0.749864 0.750911 O\n0.254584 0.000000 0.000000 O\n0.745416 0.000000 0.000000 O\n0.221919 0.500000 0.000000 O\n0.778081 0.500000 0.000000 O\n0.249855 0.000000 0.500000 O\n0.750145 0.000000 0.500000 O\n0.243902 0.500000 0.500000 O\n0.756098 0.500000 0.500000 O\n0.000000 0.254584 0.000000 O\n0.500000 0.221919 0.000000 O\n0.000000 0.745416 0.000000 O\n0.500000 0.778081 0.000000 O\n0.000000 0.249855 0.500000 O\n0.500000 0.243902 0.500000 O\n0.000000 0.750145 0.500000 O\n0.500000 0.756098 0.500000 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:45:21.469242Z",
"structure_string": "K2 Y6 F20\n1.0\n0.000000 5.857692 5.857692\n5.857692 0.000000 5.857692\n5.857692 5.857692 0.000000\nK Y F\n2 6 20\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.759554 0.759554 0.240446 Y\n0.240446 0.759554 0.240446 Y\n0.759554 0.240446 0.240446 Y\n0.240446 0.240446 0.759554 Y\n0.759554 0.240446 0.759554 Y\n0.240446 0.759554 0.759554 Y\n0.888451 0.888451 0.334647 F\n0.888451 0.334647 0.888451 F\n0.334647 0.888451 0.888451 F\n0.888451 0.888451 0.888451 F\n0.111549 0.111549 0.665353 F\n0.111549 0.665353 0.111549 F\n0.665353 0.111549 0.111549 F\n0.111549 0.111549 0.111549 F\n0.500000 0.500000 0.829873 F\n0.170127 0.500000 0.829873 F\n0.500000 0.170127 0.829873 F\n0.170127 0.829873 0.500000 F\n0.500000 0.829873 0.500000 F\n0.500000 0.829873 0.170127 F\n0.829873 0.170127 0.500000 F\n0.829873 0.500000 0.170127 F\n0.829873 0.500000 0.500000 F\n0.500000 0.500000 0.170127 F\n0.500000 0.170127 0.500000 F\n0.170127 0.500000 0.500000 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Y",
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],
"chemical_system": "F-K-Y",
"density": 4.0961506306191815,
"density_atomic": 0.06965438114482346,
"volume": 401.98476448714945,
"volume_molar": 8.645745839703798,
"formula_full": "K2 Y6 F20",
"formula_reduced": "KY3F10",
"formula_anonymous": "AB3C10",
"energy": -198.68539923,
"energy_per_atom": -7.095907115357143,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.44539923,
"band_gap": 6.9409,
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"total_magnetization": 0.0001332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.604000Z",
"spacegroup": 225
},
{
"id": "mp-983237",
"created_at": "2022-09-04T14:41:57.049389Z",
"structure_string": "Ga3 Bi1\n1.0\n4.530755 0.000000 0.000000\n0.000000 4.530755 0.000000\n0.000000 0.000000 4.530755\nGa Bi\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Bi\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-Ga",
"density": 7.46567087750954,
"density_atomic": 0.04300790187213675,
"volume": 93.00616458557012,
"volume_molar": 14.002405367050759,
"formula_full": "Ga3 Bi1",
"formula_reduced": "Ga3Bi",
"formula_anonymous": "AB3",
"energy": -12.68427011,
"energy_per_atom": -3.1710675275,
"energy_above_hull": null,
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"energy_uncorrected": -12.68427011,
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"updated_at": "2021-11-28T01:35:32.756000Z",
"spacegroup": 221
}
]
}