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{
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{
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{
"id": "mp-1033433",
"created_at": "2022-09-04T14:48:00.371891Z",
"structure_string": "Sr1 Mg6 Nb1 O8\n1.0\n8.922380 -0.000000 0.000000\n0.000000 4.491024 0.000000\n0.000000 0.000000 4.491024\nSr Mg Nb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265807 0.000000 0.500000 Mg\n0.734193 -0.000000 0.500000 Mg\n0.265807 0.500000 0.000000 Mg\n0.734193 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Nb\n0.274086 0.000000 0.000000 O\n0.725914 -0.000000 -0.000000 O\n0.262206 0.500000 0.500000 O\n0.737794 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1022106",
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"structure_string": "Sr2 Mg12 Ni2\n1.0\n4.966138 0.000000 0.000000\n0.000000 6.035112 0.000000\n0.000000 0.000000 13.179617\nSr Mg Ni\n2 12 2\ndirect\n0.500000 0.500000 0.197501 Sr\n0.500000 0.000000 0.697501 Sr\n0.500000 0.246916 0.442168 Mg\n0.500000 0.753084 0.442168 Mg\n0.000000 0.763436 0.077844 Mg\n0.000000 0.236564 0.077844 Mg\n0.000000 0.000000 0.294101 Mg\n0.000000 0.500000 0.365777 Mg\n0.500000 0.746916 0.942168 Mg\n0.500000 0.253084 0.942168 Mg\n0.000000 0.263436 0.577844 Mg\n0.000000 0.736564 0.577844 Mg\n0.000000 0.500000 0.794101 Mg\n0.000000 0.000000 0.865777 Mg\n0.500000 0.000000 0.102594 Ni\n0.500000 0.500000 0.602594 Ni\n",
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{
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{
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{
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"structure_string": "Sr1 Mg6 Ni1 O8\n1.0\n8.704861 0.000000 0.000000\n0.000000 4.470366 0.000000\n0.000000 0.000000 4.470366\nSr Mg Ni O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259057 0.000000 0.500000 Mg\n0.740943 0.000000 0.500000 Mg\n0.259057 0.500000 0.000000 Mg\n0.740943 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.251137 0.000000 0.000000 O\n0.748863 0.000000 0.000000 O\n0.272789 0.500000 0.500000 O\n0.727211 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Sr2 Mg12 Sb2\n1.0\n5.190190 0.000000 0.000000\n0.000000 6.954601 0.000000\n0.000000 0.000000 11.657676\nSr Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.328415 Sr\n0.000000 0.000000 0.828415 Sr\n0.000000 0.246813 0.078332 Mg\n0.000000 0.753187 0.078332 Mg\n0.000000 0.500000 0.839394 Mg\n0.500000 0.276671 0.925771 Mg\n0.500000 0.723329 0.925771 Mg\n0.500000 0.500000 0.668193 Mg\n0.000000 0.746813 0.578332 Mg\n0.000000 0.253187 0.578332 Mg\n0.000000 0.000000 0.339394 Mg\n0.500000 0.776671 0.425771 Mg\n0.500000 0.223329 0.425771 Mg\n0.500000 0.000000 0.168193 Mg\n0.500000 0.500000 0.155793 Sb\n0.500000 0.000000 0.655793 Sb\n",
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{
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"structure_string": "Sr2 Mg12 Sb2\n1.0\n5.429959 0.000000 0.000000\n0.000000 6.450936 0.000000\n0.000000 0.000000 11.953362\nSr Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.670799 Sr\n0.500000 0.000000 0.170799 Sr\n0.500000 0.748410 0.918785 Mg\n0.500000 0.251590 0.918785 Mg\n0.000000 0.241624 0.575777 Mg\n0.000000 0.758376 0.575777 Mg\n0.000000 0.500000 0.843097 Mg\n0.000000 0.000000 0.835654 Mg\n0.500000 0.248410 0.418785 Mg\n0.500000 0.751590 0.418785 Mg\n0.000000 0.741624 0.075777 Mg\n0.000000 0.258376 0.075777 Mg\n0.000000 0.000000 0.343097 Mg\n0.000000 0.500000 0.335654 Mg\n0.500000 0.000000 0.661321 Sb\n0.500000 0.500000 0.161321 Sb\n",
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"volume": 418.70616520499465,
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{
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"formula_full": "Sr2 Mg12 Si2",
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{
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"volume": 181.5439307279194,
"volume_molar": 6.833019406045124,
"formula_full": "Sr1 Mg6 Si1 O8",
"formula_reduced": "SrMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -97.85663623,
"energy_per_atom": -6.116039764375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.36063623,
"band_gap": 3.168,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.985000Z",
"spacegroup": 123
}
]
}