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{
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{
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{
"id": "mp-1247914",
"created_at": "2022-09-04T14:39:16.594126Z",
"structure_string": "Al12 O18\n1.0\n3.089485 0.000000 0.000000\n0.000000 7.375550 0.015676\n0.000000 0.040858 15.215919\nAl O\n12 18\ndirect\n0.000000 0.003758 0.993334 Al\n0.000000 0.998198 0.502962 Al\n0.500000 0.236604 0.091457 Al\n0.500000 0.149438 0.639080 Al\n0.500000 0.174408 0.330137 Al\n0.500000 0.205180 0.824715 Al\n0.500000 0.813277 0.178726 Al\n0.500000 0.766697 0.673408 Al\n0.500000 0.823868 0.864009 Al\n0.500000 0.791399 0.370012 Al\n0.000000 0.488283 0.241778 Al\n0.000000 0.485696 0.751152 Al\n0.000000 0.241587 0.037069 O\n0.000000 0.697568 0.163140 O\n0.000000 0.187752 0.586283 O\n0.500000 0.955906 0.275202 O\n0.500000 0.985645 0.753519 O\n0.500000 0.079205 0.437936 O\n0.500000 0.057409 0.920928 O\n0.500000 0.369759 0.183548 O\n0.500000 0.975352 0.082791 O\n0.500000 0.338794 0.714695 O\n0.500000 0.603828 0.296415 O\n0.500000 0.636612 0.789744 O\n0.500000 0.917502 0.581187 O\n0.000000 0.288567 0.318486 O\n0.000000 0.792260 0.428779 O\n0.000000 0.319018 0.843775 O\n0.000000 0.649466 0.658381 O\n0.000000 0.793665 0.924251 O\n",
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{
"id": "mp-1244954",
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{
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{
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{
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{
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"structure_string": "Al18 O27\n1.0\n2.756942 -0.079083 -1.087159\n-0.354892 5.459257 -1.356416\n3.882036 0.623006 30.073845\nAl O\n18 27\ndirect\n0.091081 0.791084 0.836352 Al\n0.344445 0.670851 0.937568 Al\n0.088556 0.789330 0.635723 Al\n0.340967 0.673118 0.736402 Al\n0.658397 0.306353 0.863403 Al\n0.337468 0.650010 0.535340 Al\n0.915517 0.194826 0.966178 Al\n0.656149 0.303438 0.662843 Al\n0.377371 0.792446 0.345201 Al\n0.909766 0.195798 0.763955 Al\n0.095136 0.775506 0.037735 Al\n0.598297 0.603986 0.439734 Al\n0.349583 0.651887 0.139080 Al\n0.906657 0.187418 0.562878 Al\n0.639748 0.524448 0.256698 Al\n0.886138 0.274509 0.354306 Al\n0.665736 0.286944 0.066396 Al\n0.940984 0.185844 0.176118 Al\n0.170831 0.103590 0.868111 O\n0.180620 0.563715 0.872120 O\n0.505369 0.244446 0.002168 O\n0.171199 0.101914 0.668597 O\n0.176181 0.560082 0.670631 O\n0.498521 0.248929 0.799533 O\n0.511245 0.737934 0.804360 O\n0.166933 0.564135 0.467016 O\n0.836105 0.427653 0.934290 O\n0.851350 0.881728 0.940617 O\n0.496734 0.235341 0.598943 O\n0.508147 0.742854 0.603556 O\n0.101663 0.642036 0.241810 O\n0.832291 0.432018 0.732995 O\n0.846311 0.882712 0.738834 O\n0.465212 0.320179 0.385973 O\n0.500998 0.797148 0.401957 O\n0.174661 0.086838 0.069580 O\n0.187419 0.551921 0.074501 O\n0.839031 0.433528 0.535690 O\n0.831044 0.875912 0.532900 O\n0.523675 0.235057 0.209238 O\n0.772010 0.488196 0.315563 O\n0.829490 0.950879 0.327861 O\n0.515366 0.727527 0.005775 O\n0.846028 0.408956 0.138168 O\n0.875568 0.862177 0.149703 O\n",
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"elements": [
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],
"chemical_system": "Al-O",
"density": 3.1890603960736366,
"density_atomic": 0.09417776596826319,
"volume": 477.8197862026635,
"volume_molar": 6.3944400231678795,
"formula_full": "Al18 O27",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.17307496,
"band_gap": 0.0050999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.532000Z",
"spacegroup": 1
},
{
"id": "mp-1182911",
"created_at": "2022-09-04T14:46:21.370751Z",
"structure_string": "Al8 O24\n1.0\n5.525405 0.000000 0.000000\n0.000000 7.949337 0.000000\n0.000000 0.000000 9.762878\nAl O\n8 24\ndirect\n0.977457 0.510118 0.196692 Al\n0.022543 0.489882 0.803308 Al\n0.522543 0.489882 0.696692 Al\n0.477457 0.510118 0.303308 Al\n0.977457 0.989882 0.696692 Al\n0.022543 0.010118 0.303308 Al\n0.522543 0.010118 0.196692 Al\n0.477457 0.989882 0.803308 Al\n0.564319 0.426018 0.494199 O\n0.435681 0.573982 0.505801 O\n0.935681 0.573982 0.994199 O\n0.064319 0.426018 0.005801 O\n0.183888 0.398442 0.309864 O\n0.816112 0.601558 0.690136 O\n0.316112 0.601558 0.809864 O\n0.683888 0.398442 0.190136 O\n0.234067 0.368022 0.700292 O\n0.765933 0.631978 0.299708 O\n0.265933 0.631978 0.200292 O\n0.734067 0.368022 0.799708 O\n0.064319 0.073982 0.505801 O\n0.935681 0.926018 0.494199 O\n0.435681 0.926018 0.005801 O\n0.564319 0.073982 0.994199 O\n0.183888 0.101558 0.809864 O\n0.816112 0.898442 0.190136 O\n0.316112 0.898442 0.309864 O\n0.683888 0.101558 0.690136 O\n0.265933 0.868022 0.700292 O\n0.734067 0.131978 0.299708 O\n0.234067 0.131978 0.200292 O\n0.765933 0.868022 0.799708 O\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.3227909176775707,
"density_atomic": 0.07462375371438235,
"volume": 428.81788180313146,
"volume_molar": 8.070005139448439,
"formula_full": "Al8 O24",
"formula_reduced": "AlO3",
"formula_anonymous": "AB3",
"energy": -188.10789768,
"energy_per_atom": -5.8783718025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -184.24389768,
"band_gap": 0.0,
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"total_magnetization": 11.5710232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.312000Z",
"spacegroup": 61
}
]
}