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{
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{
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"structure_string": "Mn12 O14 F10\n1.0\n4.612823 -0.007969 -0.016937\n-0.008804 5.635948 0.007441\n-0.049992 0.021101 15.378451\nMn O F\n12 14 10\ndirect\n0.035326 0.175856 0.406024 Mn\n0.022080 0.834429 0.245210 Mn\n0.990415 0.153233 0.079054 Mn\n0.010073 0.169318 0.746755 Mn\n0.982024 0.851152 0.580681 Mn\n0.051053 0.853802 0.913253 Mn\n0.495758 0.347423 0.586300 Mn\n0.487622 0.354010 0.925609 Mn\n0.497696 0.365969 0.255736 Mn\n0.497727 0.653391 0.085614 Mn\n0.517034 0.622877 0.419587 Mn\n0.485621 0.638409 0.756011 Mn\n0.237156 0.113984 0.299167 O\n0.202912 0.110308 0.635488 O\n0.235388 0.115614 0.971649 O\n0.208320 0.888540 0.133672 O\n0.227889 0.891033 0.804497 O\n0.286345 0.599441 0.314305 O\n0.290489 0.385891 0.475895 O\n0.282276 0.395975 0.816845 O\n0.287155 0.614934 0.976530 O\n0.716448 0.378758 0.030949 O\n0.715267 0.616875 0.194954 O\n0.729255 0.384040 0.358112 O\n0.728397 0.612081 0.528865 O\n0.712984 0.385704 0.695445 O\n0.256637 0.878907 0.467247 F\n0.243700 0.384755 0.150295 F\n0.227854 0.619791 0.640985 F\n0.763508 0.616434 0.868210 F\n0.740984 0.126791 0.192276 F\n0.777667 0.105725 0.515394 F\n0.782491 0.868078 0.360244 F\n0.777317 0.879835 0.013662 F\n0.767779 0.128708 0.859640 F\n0.729355 0.877928 0.695841 F\n",
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{
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{
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"id": "mp-1036323",
"created_at": "2022-09-04T14:43:18.173167Z",
"structure_string": "Ba1 Ca1 Mg14 O16\n1.0\n4.528960 0.000000 0.000000\n0.000000 8.746448 0.000000\n0.000000 0.000000 8.972139\nBa Ca Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.240249 Mg\n0.500000 0.000000 0.759751 Mg\n0.500000 0.500000 0.248564 Mg\n0.500000 0.500000 0.751436 Mg\n0.500000 0.257934 0.000000 Mg\n0.500000 0.264351 0.500000 Mg\n0.500000 0.742066 0.000000 Mg\n0.500000 0.735649 0.500000 Mg\n0.000000 0.261063 0.244258 Mg\n0.000000 0.261063 0.755742 Mg\n0.000000 0.738937 0.244258 Mg\n0.000000 0.738937 0.755742 Mg\n0.000000 0.266871 0.000000 O\n0.000000 0.281716 0.500000 O\n0.000000 0.733129 0.000000 O\n0.000000 0.718284 0.500000 O\n0.500000 0.251266 0.249353 O\n0.500000 0.251266 0.750647 O\n0.500000 0.748734 0.249353 O\n0.500000 0.748734 0.750647 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.233514 O\n0.000000 0.000000 0.766486 O\n0.000000 0.500000 0.244415 O\n0.000000 0.500000 0.755585 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mg",
"O"
],
"chemical_system": "Ba-Ca-Mg-O",
"density": 3.6147317642867227,
"density_atomic": 0.09003757335592565,
"volume": 355.4071795504913,
"volume_molar": 6.688475194898913,
"formula_full": "Ba1 Ca1 Mg14 O16",
"formula_reduced": "BaCaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -196.04213227,
"energy_per_atom": -6.1263166334375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.05013227,
"band_gap": 0.5964999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.986000Z",
"spacegroup": 47
}
]
}