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"id": "mp-1019381",
"created_at": "2022-09-04T14:47:06.972137Z",
"structure_string": "Al28 Si12 B4 O72\n1.0\n4.797734 0.000000 0.000000\n0.000000 11.850262 0.000000\n0.000000 0.000000 20.273122\nAl Si B O\n28 12 4 72\ndirect\n0.889608 0.250000 0.249624 Al\n0.389608 0.250000 0.250376 Al\n0.110392 0.750000 0.750376 Al\n0.610392 0.750000 0.749624 Al\n0.058816 0.389885 0.472207 Al\n0.558816 0.110115 0.027793 Al\n0.941184 0.889885 0.527793 Al\n0.441184 0.610115 0.972207 Al\n0.941184 0.610115 0.527793 Al\n0.441184 0.889885 0.972207 Al\n0.058816 0.110115 0.472207 Al\n0.558816 0.389885 0.027793 Al\n0.559754 0.508625 0.430616 Al\n0.059754 0.991375 0.069384 Al\n0.440246 0.008625 0.569384 Al\n0.940246 0.491375 0.930616 Al\n0.440246 0.491375 0.569384 Al\n0.940246 0.008625 0.930616 Al\n0.559754 0.991375 0.430616 Al\n0.059754 0.508625 0.069384 Al\n0.554082 0.643538 0.287057 Al\n0.054082 0.856462 0.212943 Al\n0.445918 0.143538 0.712943 Al\n0.945918 0.356462 0.787057 Al\n0.445918 0.356462 0.712943 Al\n0.945918 0.143538 0.787057 Al\n0.554082 0.856462 0.287057 Al\n0.054082 0.643538 0.212943 Al\n0.589036 0.250000 0.403742 Si\n0.089036 0.250000 0.096258 Si\n0.410964 0.750000 0.596258 Si\n0.910964 0.750000 0.903742 Si\n0.086987 0.474498 0.327539 Si\n0.586987 0.025502 0.172461 Si\n0.913013 0.974498 0.672461 Si\n0.413013 0.525502 0.827539 Si\n0.913013 0.525502 0.672461 Si\n0.413013 0.974498 0.827539 Si\n0.086987 0.025502 0.327539 Si\n0.586987 0.474498 0.172461 Si\n0.722625 0.750000 0.416070 B\n0.222625 0.750000 0.083930 B\n0.277375 0.250000 0.583930 B\n0.777375 0.250000 0.916070 B\n0.642661 0.250000 0.323035 O\n0.142661 0.250000 0.176965 O\n0.357339 0.750000 0.676965 O\n0.857339 0.750000 0.823035 O\n0.140176 0.357115 0.285781 O\n0.640176 0.142885 0.214219 O\n0.859824 0.857115 0.714219 O\n0.359824 0.642885 0.785781 O\n0.859824 0.642885 0.714219 O\n0.359824 0.857115 0.785781 O\n0.140176 0.142885 0.285781 O\n0.640176 0.357115 0.214219 O\n0.397789 0.360384 0.423601 O\n0.897789 0.139616 0.076399 O\n0.602211 0.860384 0.576399 O\n0.102211 0.639616 0.923601 O\n0.602211 0.639616 0.576399 O\n0.102211 0.860384 0.923601 O\n0.397789 0.139616 0.423601 O\n0.897789 0.360384 0.076399 O\n0.896645 0.448616 0.392973 O\n0.396645 0.051384 0.107027 O\n0.103355 0.948616 0.607027 O\n0.603355 0.551384 0.892973 O\n0.103355 0.551384 0.607027 O\n0.603355 0.948616 0.892973 O\n0.896645 0.051384 0.392973 O\n0.396645 0.448616 0.107027 O\n0.896119 0.561688 0.282789 O\n0.396119 0.938312 0.217211 O\n0.103881 0.061688 0.717211 O\n0.603881 0.438312 0.782789 O\n0.103881 0.438312 0.717211 O\n0.603881 0.061688 0.782789 O\n0.896119 0.938312 0.282789 O\n0.396119 0.561688 0.217211 O\n0.877544 0.250000 0.452314 O\n0.377544 0.250000 0.047686 O\n0.122456 0.750000 0.547686 O\n0.622456 0.750000 0.952314 O\n0.379065 0.543439 0.348901 O\n0.879065 0.956561 0.151099 O\n0.620935 0.043439 0.651099 O\n0.120935 0.456561 0.848901 O\n0.620935 0.456561 0.651099 O\n0.120935 0.043439 0.848901 O\n0.379065 0.956561 0.348901 O\n0.879065 0.543439 0.151099 O\n0.260984 0.750000 0.270713 O\n0.760984 0.750000 0.229287 O\n0.739016 0.250000 0.729287 O\n0.239016 0.250000 0.770713 O\n0.649663 0.750000 0.351431 O\n0.149663 0.750000 0.148569 O\n0.350337 0.250000 0.648569 O\n0.850337 0.250000 0.851431 O\n0.755606 0.648605 0.448112 O\n0.255606 0.851395 0.051888 O\n0.244394 0.148605 0.551888 O\n0.744394 0.351395 0.948112 O\n0.244394 0.351395 0.551888 O\n0.744394 0.148605 0.948112 O\n0.755606 0.851395 0.448112 O\n0.255606 0.648605 0.051888 O\n0.250408 0.533785 0.487938 O\n0.750408 0.966215 0.012062 O\n0.749592 0.033785 0.512062 O\n0.249592 0.466215 0.987938 O\n0.749592 0.466215 0.512062 O\n0.249592 0.033785 0.987938 O\n0.250408 0.966215 0.487938 O\n0.750408 0.533785 0.012062 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Al",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-O-Si",
"density": 3.2958337247884018,
"density_atomic": 0.10064060461238655,
"volume": 1152.6162869029808,
"volume_molar": 5.98380820861922,
"formula_full": "Al28 Si12 B4 O72",
"formula_reduced": "Al7Si3BO18",
"formula_anonymous": "AB3C7D18",
"energy": -939.3904021000002,
"energy_per_atom": -8.098193121551725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -889.9264021,
"band_gap": 4.581100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1290408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.578000Z",
"spacegroup": 62
}
]
}