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{
"id": "mp-752826",
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{
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"updated_at": "2021-11-28T01:34:57.005000Z",
"spacegroup": 216
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{
"id": "mp-1938",
"created_at": "2022-09-04T14:41:07.976604Z",
"structure_string": "Al8 O12\n1.0\n4.846933 0.000000 0.000000\n0.000000 4.985404 0.000000\n0.000000 0.000000 7.089941\nAl O\n8 12\ndirect\n0.252152 0.030514 0.390395 Al\n0.252152 0.469486 0.609605 Al\n0.247848 0.530514 0.109605 Al\n0.247848 0.969486 0.890395 Al\n0.747848 0.969486 0.609605 Al\n0.747848 0.530514 0.390395 Al\n0.752152 0.469486 0.890395 Al\n0.752152 0.030514 0.109605 Al\n0.107021 0.101976 0.654002 O\n0.107021 0.398024 0.345998 O\n0.392979 0.601976 0.845998 O\n0.392979 0.898024 0.154002 O\n0.892979 0.898024 0.345998 O\n0.892979 0.601976 0.654002 O\n0.607021 0.398024 0.154002 O\n0.607021 0.101976 0.845998 O\n0.049404 0.250000 0.000000 O\n0.450596 0.750000 0.500000 O\n0.950596 0.750000 0.000000 O\n0.549404 0.250000 0.500000 O\n",
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"formula_full": "Al8 O12",
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{
"id": "mp-684990",
"created_at": "2022-09-04T14:43:22.292256Z",
"structure_string": "Al12 O18\n1.0\n5.223179 0.000000 0.000000\n-2.321631 4.815011 0.000000\n-2.245533 -1.594070 19.817291\nAl O\n12 18\ndirect\n0.749786 0.922459 0.976341 Al\n0.963085 0.024694 0.141416 Al\n0.512110 0.258753 0.523999 Al\n0.550373 0.160140 0.223263 Al\n0.403511 0.302992 0.367978 Al\n0.937966 0.256253 0.457130 Al\n0.152880 0.868617 0.787818 Al\n0.507914 0.761676 0.559413 Al\n0.025832 0.859086 0.622166 Al\n0.586097 0.901924 0.721764 Al\n0.184218 0.378065 0.820884 Al\n0.714183 0.403019 0.891121 Al\n0.246070 0.963371 0.170323 O\n0.803680 0.916797 0.061266 O\n0.859694 0.190054 0.198576 O\n0.536610 0.326467 0.294880 O\n0.652822 0.369114 0.439143 O\n0.059908 0.192399 0.384397 O\n0.262811 0.435838 0.514128 O\n0.706629 0.024033 0.508558 O\n0.748212 0.551518 0.578187 O\n0.277390 0.953607 0.563499 O\n0.257375 0.949848 0.700049 O\n0.720534 0.918213 0.644049 O\n0.913194 0.053227 0.777650 O\n0.376016 0.649657 0.772042 O\n0.388782 0.179247 0.839571 O\n0.866305 0.228120 0.940024 O\n0.981169 0.573056 0.837380 O\n0.586845 0.621755 0.924984 O\n",
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"volume": 498.39821677748864,
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"formula_full": "Al12 O18",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -230.96145719,
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{
"id": "mp-985587",
"created_at": "2022-09-04T14:39:14.924137Z",
"structure_string": "Al6 O9\n1.0\n2.494138 -4.319974 0.000000\n2.494138 4.319974 0.000000\n0.000000 0.000000 14.533651\nAl O\n6 9\ndirect\n0.666667 0.333333 0.119341 Al\n0.000000 0.000000 0.092630 Al\n0.333333 0.666667 0.082240 Al\n0.666667 0.333333 0.917760 Al\n0.000000 0.000000 0.907370 Al\n0.333333 0.666667 0.880659 Al\n0.013288 0.674900 0.143958 O\n0.325100 0.338388 0.143958 O\n0.661612 0.986712 0.143958 O\n0.324923 0.000000 0.000000 O\n0.000000 0.324923 0.000000 O\n0.675077 0.675077 0.000000 O\n0.338388 0.325100 0.856042 O\n0.674900 0.013288 0.856042 O\n0.986712 0.661612 0.856042 O\n",
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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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"formula_full": "Al12 O18",
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{
"id": "mp-685036",
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"structure_string": "Al16 O24\n1.0\n-5.654784 0.000000 0.000000\n2.798666 4.917620 0.000000\n-0.153778 -0.507183 -13.631238\nAl O\n16 24\ndirect\n0.816777 0.154007 0.961696 Al\n0.312862 0.136578 0.834263 Al\n0.122809 0.791859 0.660459 Al\n0.303667 0.642362 0.839165 Al\n0.814673 0.631077 0.833828 Al\n0.654093 0.844059 0.287103 Al\n0.942298 0.939506 0.489833 Al\n0.316487 0.163612 0.333966 Al\n0.145115 0.320603 0.643777 Al\n0.642070 0.817613 0.666923 Al\n0.499365 0.023299 0.495463 Al\n0.665781 0.327793 0.173353 Al\n0.978964 0.465405 0.380241 Al\n0.134392 0.324060 0.172088 Al\n0.145717 0.821697 0.062651 Al\n0.492220 0.507081 0.013509 Al\n0.635946 0.321633 0.910536 O\n0.002523 0.496774 0.751579 O\n0.166141 0.320833 0.913092 O\n0.141639 0.815025 0.913925 O\n0.468869 0.481605 0.758398 O\n0.318335 0.656572 0.597432 O\n0.635690 0.836219 0.419717 O\n0.445720 0.943770 0.757705 O\n0.815867 0.680030 0.590979 O\n0.636140 0.792255 0.916253 O\n0.803434 0.119145 0.589505 O\n0.978926 0.954094 0.755638 O\n0.004812 0.019652 0.249534 O\n0.157642 0.828408 0.422363 O\n0.487600 0.024042 0.249335 O\n0.127535 0.274017 0.423354 O\n0.330692 0.183970 0.084032 O\n0.277905 0.108377 0.589174 O\n0.473147 0.479338 0.248487 O\n0.630791 0.309270 0.418507 O\n0.823735 0.172195 0.087859 O\n0.797024 0.626641 0.083737 O\n0.978319 0.479986 0.249313 O\n0.301746 0.629270 0.082491 O\n",
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{
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{
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{
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{
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"volume_molar": 9.3630953750672,
"formula_full": "Al13 Os4",
"formula_reduced": "Al13Os4",
"formula_anonymous": "A4B13",
"energy": -101.14656317,
"energy_per_atom": -5.949797833529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.14656317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.860000Z",
"spacegroup": 12
},
{
"id": "mp-1182873",
"created_at": "2022-09-04T14:41:03.047443Z",
"structure_string": "Al8 P16\n1.0\n-3.616283 4.311690 6.943387\n3.616283 -4.311690 6.943387\n3.616283 4.311690 -6.943387\nAl P\n8 16\ndirect\n0.504831 0.585318 0.331291 Al\n0.995169 0.326460 0.080487 Al\n0.745973 0.914682 0.419513 Al\n0.754027 0.173540 0.168709 Al\n0.495169 0.414682 0.668709 Al\n0.004831 0.673540 0.919513 Al\n0.254027 0.085318 0.580487 Al\n0.245973 0.826460 0.831291 Al\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.250000 0.614762 0.364762 P\n0.750000 0.885238 0.135238 P\n0.750000 0.385238 0.635238 P\n0.250000 0.114762 0.864762 P\n0.817692 0.750000 0.567692 P\n0.682308 0.250000 0.932308 P\n0.182308 0.250000 0.432308 P\n0.317692 0.750000 0.067692 P\n0.516494 0.266494 0.250000 P\n0.983506 0.233506 0.750000 P\n0.483506 0.733506 0.750000 P\n0.016494 0.766494 0.250000 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Al",
"P"
],
"chemical_system": "Al-P",
"density": 2.727981980106281,
"density_atomic": 0.05542043624539727,
"volume": 433.0532494138068,
"volume_molar": 10.866281768938885,
"formula_full": "Al8 P16",
"formula_reduced": "AlP2",
"formula_anonymous": "AB2",
"energy": -115.83401234,
"energy_per_atom": -4.826417180833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.83401234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.547000Z",
"spacegroup": 73
}
]
}