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{
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{
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{
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"id": "mp-1244868",
"created_at": "2022-09-04T14:43:56.406968Z",
"structure_string": "Al40 O60\n1.0\n9.998638 -0.230596 -0.064078\n-0.227414 10.602601 -0.268462\n-0.056448 -0.267808 10.618566\nAl O\n40 60\ndirect\n0.577456 0.295877 0.587374 Al\n0.841337 0.057483 0.467910 Al\n0.317866 0.310103 0.582970 Al\n0.226196 0.520821 0.392201 Al\n0.818946 0.328462 0.218198 Al\n0.274599 0.816690 0.501736 Al\n0.122583 0.869277 0.689370 Al\n0.037676 0.281204 0.443794 Al\n0.525127 0.235446 0.110552 Al\n0.732826 0.402018 0.932793 Al\n0.512568 0.564687 0.707040 Al\n0.009004 0.658948 0.840958 Al\n0.505302 0.043384 0.468581 Al\n0.854812 0.756756 0.526410 Al\n0.461431 0.026336 0.951667 Al\n0.679010 0.772748 0.907783 Al\n0.209625 0.195624 0.039810 Al\n0.705830 0.049521 0.091898 Al\n0.304347 0.175690 0.322494 Al\n0.399890 0.896097 0.225785 Al\n0.669685 0.080948 0.796770 Al\n0.325889 0.718018 0.942121 Al\n0.874219 0.791475 0.085206 Al\n0.073398 0.868561 0.356888 Al\n0.155330 0.872889 0.045088 Al\n0.469880 0.429793 0.342268 Al\n0.016052 0.374844 0.971739 Al\n0.513876 0.524795 0.980077 Al\n0.998036 0.079312 0.918446 Al\n0.877119 0.929156 0.731442 Al\n0.936675 0.601124 0.274101 Al\n0.707693 0.534148 0.436514 Al\n0.551985 0.746283 0.447112 Al\n0.201645 0.491272 0.778895 Al\n0.459141 0.858374 0.734116 Al\n0.633752 0.683108 0.204395 Al\n0.228411 0.511732 0.132049 Al\n0.862738 0.247168 0.709244 Al\n0.000787 0.099266 0.215366 Al\n0.032993 0.585080 0.546606 Al\n0.026355 0.852180 0.157219 O\n0.176613 0.138690 0.204760 O\n0.633466 0.123847 0.956470 O\n0.197884 0.216283 0.453049 O\n0.581641 0.382352 0.036228 O\n0.921148 0.206211 0.551622 O\n0.421262 0.859813 0.902148 O\n0.122888 0.905464 0.527111 O\n0.627062 0.506047 0.846964 O\n0.042276 0.976130 0.787091 O\n0.201101 0.345623 0.698746 O\n0.070167 0.446856 0.452034 O\n0.946522 0.242393 0.295472 O\n0.514776 0.003029 0.117781 O\n0.595794 0.672234 0.034967 O\n0.730402 0.912824 0.818569 O\n0.249372 0.843506 0.334404 O\n0.860208 0.386278 0.062465 O\n0.814770 0.677659 0.185404 O\n0.289770 0.829340 0.678865 O\n0.398806 0.038151 0.335187 O\n0.871674 0.368885 0.829158 O\n0.349543 0.569197 0.023055 O\n0.858012 0.107129 0.796703 O\n0.958802 0.772500 0.690201 O\n0.382767 0.174887 0.004053 O\n0.147200 0.762642 0.907190 O\n0.089320 0.519809 0.920453 O\n0.542441 0.612091 0.541717 O\n0.074621 0.575172 0.705112 O\n0.518825 0.787967 0.284412 O\n0.343247 0.419780 0.462021 O\n0.720978 0.731832 0.417917 O\n0.168000 0.358756 0.085174 O\n0.959077 0.002662 0.346833 O\n0.900747 0.080795 0.072119 O\n0.076997 0.227636 0.917006 O\n0.623442 0.379835 0.453465 O\n0.336175 0.518473 0.264668 O\n0.978739 0.724392 0.401126 O\n0.690508 0.205656 0.183412 O\n0.673049 0.071528 0.441116 O\n0.094990 0.572802 0.220687 O\n0.848198 0.583549 0.550569 O\n0.471098 0.396116 0.672144 O\n0.441951 0.183644 0.544513 O\n0.684571 0.219483 0.690777 O\n0.734651 0.882167 0.062811 O\n0.593175 0.546321 0.291892 O\n0.839165 0.927176 0.568021 O\n0.573801 0.728788 0.763388 O\n0.864718 0.714835 0.927239 O\n0.206366 0.653505 0.497547 O\n0.351772 0.594632 0.795953 O\n0.430230 0.279958 0.251141 O\n0.833289 0.469932 0.317457 O\n0.500899 0.024552 0.766636 O\n0.151005 0.026031 0.996402 O\n0.303874 0.815009 0.098576 O\n0.467902 0.876665 0.526334 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.011655885058103,
"density_atomic": 0.08893874304455018,
"volume": 1124.3693870275313,
"volume_molar": 6.771110714914712,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -767.79150236,
"energy_per_atom": -7.6779150236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -726.57150236,
"band_gap": 3.5103000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.023000Z",
"spacegroup": 1
}
]
}