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{
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{
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{
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{
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{
"id": "mp-1202687",
"created_at": "2022-09-04T14:46:56.775534Z",
"structure_string": "Hg16 B8 O8 F32\n1.0\n10.013709 0.000000 0.000000\n0.000000 10.040135 0.000000\n0.000000 0.000000 11.808861\nHg B O F\n16 8 8 32\ndirect\n0.469112 0.310300 0.042729 Hg\n0.030888 0.810300 0.957271 Hg\n0.969112 0.689700 0.457271 Hg\n0.530888 0.189700 0.542729 Hg\n0.530888 0.689700 0.957271 Hg\n0.969112 0.189700 0.042729 Hg\n0.030888 0.310300 0.542729 Hg\n0.469112 0.810300 0.457271 Hg\n0.502301 0.178495 0.228637 Hg\n0.997699 0.678495 0.771363 Hg\n0.002301 0.821505 0.271363 Hg\n0.497699 0.321505 0.728637 Hg\n0.497699 0.821505 0.771363 Hg\n0.002301 0.321505 0.228637 Hg\n0.997699 0.178495 0.728637 Hg\n0.502301 0.678495 0.271363 Hg\n0.712011 0.928500 0.117491 B\n0.787989 0.428500 0.882509 B\n0.212011 0.071500 0.382509 B\n0.287989 0.571500 0.617491 B\n0.287989 0.071500 0.882509 B\n0.212011 0.571500 0.117491 B\n0.787989 0.928500 0.617491 B\n0.712011 0.428500 0.382509 B\n0.539583 0.073286 0.386772 O\n0.960417 0.573286 0.613228 O\n0.039583 0.926714 0.113228 O\n0.460417 0.426714 0.886772 O\n0.460417 0.926714 0.613228 O\n0.039583 0.426714 0.386772 O\n0.960417 0.073286 0.886772 O\n0.539583 0.573286 0.113228 O\n0.571466 0.407629 0.368405 F\n0.928534 0.907629 0.631595 F\n0.071466 0.592371 0.131595 F\n0.428534 0.092371 0.868405 F\n0.428534 0.592371 0.631595 F\n0.071466 0.092371 0.368405 F\n0.928534 0.407629 0.868405 F\n0.571466 0.907629 0.131595 F\n0.264676 0.008305 0.284500 F\n0.235324 0.508305 0.715500 F\n0.764676 0.991695 0.215500 F\n0.735324 0.491695 0.784500 F\n0.735324 0.991695 0.715500 F\n0.764676 0.491695 0.284500 F\n0.235324 0.008305 0.784500 F\n0.264676 0.508305 0.215500 F\n0.275763 0.198427 0.396541 F\n0.224237 0.698427 0.603459 F\n0.775763 0.801573 0.103459 F\n0.724237 0.301573 0.896541 F\n0.724237 0.801573 0.603459 F\n0.775763 0.301573 0.396541 F\n0.224237 0.198427 0.896541 F\n0.275763 0.698427 0.103459 F\n0.235694 0.491684 0.021402 F\n0.264306 0.991684 0.978598 F\n0.735694 0.508316 0.478598 F\n0.764306 0.008316 0.521402 F\n0.764306 0.508316 0.978598 F\n0.735694 0.008316 0.021402 F\n0.264306 0.491684 0.521402 F\n0.235694 0.991684 0.478598 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Hg-O",
"density": 5.639145690705904,
"density_atomic": 0.05390604188199224,
"volume": 1187.2509604786942,
"volume_molar": 11.171550627262333,
"formula_full": "Hg16 B8 O8 F32",
"formula_reduced": "Hg2BOF4",
"formula_anonymous": "ABC2D4",
"energy": -286.56584511999995,
"energy_per_atom": -4.477591329999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.28584512,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0036487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.555000Z",
"spacegroup": 61
},
{
"id": "mp-37990",
"created_at": "2022-09-04T14:46:57.857511Z",
"structure_string": "Al5 P5 O20\n1.0\n0.000000 6.927966 6.927966\n6.927966 0.000000 6.927966\n6.927966 6.927966 0.000000\nAl P O\n5 5 20\ndirect\n0.750000 0.750000 0.750000 Al\n0.658179 0.113940 0.113940 Al\n0.113940 0.658179 0.113940 Al\n0.113940 0.113940 0.113940 Al\n0.113940 0.113940 0.658179 Al\n0.885254 0.885254 0.344238 P\n0.885254 0.344238 0.885254 P\n0.885254 0.885254 0.885254 P\n0.344238 0.885254 0.885254 P\n0.250000 0.250000 0.250000 P\n0.991847 0.991847 0.282348 O\n0.733957 0.991847 0.282348 O\n0.991847 0.282348 0.733957 O\n0.822079 0.822079 0.533762 O\n0.822079 0.822079 0.822079 O\n0.822079 0.533762 0.822079 O\n0.991847 0.282348 0.991847 O\n0.533762 0.822079 0.822079 O\n0.733957 0.282348 0.991847 O\n0.282348 0.991847 0.733957 O\n0.282348 0.991847 0.991847 O\n0.282348 0.733957 0.991847 O\n0.991847 0.733957 0.282348 O\n0.733957 0.991847 0.991847 O\n0.441353 0.186216 0.186216 O\n0.991847 0.733957 0.991847 O\n0.186216 0.441353 0.186216 O\n0.186216 0.186216 0.186216 O\n0.186216 0.186216 0.441353 O\n0.991847 0.991847 0.733957 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.522523474841849,
"density_atomic": 0.045110123501583166,
"volume": 665.0391901265164,
"volume_molar": 13.349865379527612,
"formula_full": "Al5 P5 O20",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -237.9516412,
"energy_per_atom": -7.931721373333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.2116412,
"band_gap": 5.459099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.638000Z",
"spacegroup": 216
}
]
}