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{
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{
"id": "mp-684677",
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"structure_string": "Al16 O24\n1.0\n5.575882 0.000000 0.000000\n2.725619 4.896668 0.000000\n2.069292 2.045032 14.265970\nAl O\n16 24\ndirect\n0.953964 0.211975 0.134715 Al\n0.484724 0.742334 0.018805 Al\n0.490726 0.104406 0.162595 Al\n0.428777 0.008883 0.524133 Al\n0.141643 0.337174 0.329153 Al\n0.103082 0.697198 0.470507 Al\n0.473766 0.584573 0.288673 Al\n0.772838 0.918931 0.326721 Al\n0.018040 0.205602 0.841556 Al\n0.790060 0.544335 0.663650 Al\n0.560294 0.818741 0.829451 Al\n0.741774 0.350975 0.490110 Al\n0.916586 0.974270 0.648486 Al\n0.267683 0.514974 0.790563 Al\n0.516077 0.254555 0.975745 Al\n0.005826 0.709570 0.998346 Al\n0.812701 0.544752 0.068671 O\n0.632950 0.788205 0.248800 O\n0.315635 0.041396 0.077256 O\n0.799458 0.043877 0.074264 O\n0.145358 0.226475 0.224794 O\n0.427299 0.077118 0.396499 O\n0.655318 0.249585 0.234071 O\n0.073505 0.139255 0.558317 O\n0.917484 0.552374 0.416052 O\n0.339084 0.510342 0.061095 O\n0.133950 0.679269 0.271749 O\n0.441225 0.535696 0.416540 O\n0.594219 0.644483 0.562580 O\n0.887446 0.204292 0.730851 O\n0.048362 0.649982 0.593978 O\n0.698122 0.432999 0.899270 O\n0.446422 0.697118 0.740516 O\n0.916963 0.041857 0.408200 O\n0.606331 0.140000 0.576963 O\n0.894549 0.711560 0.754199 O\n0.208673 0.898160 0.920299 O\n0.673300 0.916595 0.929513 O\n0.342947 0.180919 0.778780 O\n0.191843 0.450396 0.913332 O\n",
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},
{
"id": "mp-1245056",
"created_at": "2022-09-04T14:41:06.969802Z",
"structure_string": "Al40 O60\n1.0\n10.303012 0.143380 0.072359\n0.140115 10.476541 -0.094735\n0.073186 -0.092760 9.932202\nAl O\n40 60\ndirect\n0.001461 0.146718 0.576723 Al\n0.832428 0.660881 0.439000 Al\n0.248739 0.383730 0.129686 Al\n0.198588 0.471643 0.892918 Al\n0.557662 0.693786 0.522595 Al\n0.862576 0.287213 0.108069 Al\n0.356626 0.978090 0.824741 Al\n0.245106 0.669408 0.165279 Al\n0.050468 0.886167 0.799421 Al\n0.065149 0.868082 0.240874 Al\n0.934185 0.392024 0.758307 Al\n0.385620 0.832248 0.369240 Al\n0.952410 0.591145 0.154119 Al\n0.302648 0.514409 0.484847 Al\n0.793109 0.152919 0.345667 Al\n0.526673 0.301004 0.558004 Al\n0.298624 0.752055 0.679121 Al\n0.578231 0.013115 0.053644 Al\n0.491394 0.447847 0.821904 Al\n0.544816 0.298604 0.061960 Al\n0.477374 0.572965 0.206520 Al\n0.151858 0.929259 0.543122 Al\n0.151557 0.192615 0.328868 Al\n0.629403 0.886984 0.323945 Al\n0.742041 0.506908 0.010636 Al\n0.033574 0.605676 0.647839 Al\n0.735316 0.822249 0.763619 Al\n0.296704 0.189089 0.598486 Al\n0.986051 0.056664 0.073339 Al\n0.589130 0.024172 0.577588 Al\n0.880302 0.908168 0.520079 Al\n0.487414 0.147235 0.326670 Al\n0.117308 0.184822 0.875312 Al\n0.307126 0.010371 0.171652 Al\n0.598813 0.153618 0.807704 Al\n0.724944 0.521728 0.666424 Al\n0.022286 0.428867 0.405846 Al\n0.502824 0.712864 0.935093 Al\n0.799222 0.827331 0.031733 Al\n0.684238 0.431617 0.337138 Al\n0.977076 0.208546 0.991433 O\n0.681040 0.075961 0.932374 O\n0.448780 0.967549 0.281887 O\n0.914648 0.720947 0.581417 O\n0.644536 0.811769 0.920216 O\n0.127089 0.726271 0.730607 O\n0.708101 0.336293 0.044151 O\n0.134863 0.357869 0.263087 O\n0.252842 0.845534 0.226649 O\n0.738089 0.936665 0.635923 O\n0.342921 0.352580 0.550714 O\n0.263207 0.155410 0.767544 O\n0.662482 0.686766 0.676107 O\n0.004705 0.236570 0.732005 O\n0.879083 0.082666 0.475621 O\n0.094783 0.009032 0.922807 O\n0.422381 0.405743 0.131146 O\n0.337263 0.512231 0.809571 O\n0.033896 0.886645 0.413972 O\n0.508422 0.287551 0.883920 O\n0.179816 0.097078 0.500739 O\n0.061522 0.495213 0.791859 O\n0.401215 0.628567 0.575144 O\n0.814673 0.322666 0.320694 O\n0.130561 0.528432 0.510771 O\n0.671562 0.901557 0.149789 O\n0.195861 0.537215 0.059772 O\n0.005070 0.973352 0.648141 O\n0.073976 0.701600 0.191583 O\n0.121084 0.053571 0.203066 O\n0.894625 0.471882 0.599249 O\n0.940562 0.898276 0.116028 O\n0.444403 0.136092 0.512116 O\n0.320160 0.567700 0.307178 O\n0.576856 0.433535 0.663091 O\n0.037505 0.269412 0.457421 O\n0.819208 0.662271 0.066029 O\n0.913372 0.446110 0.079401 O\n0.579524 0.555164 0.927639 O\n0.234331 0.922994 0.711813 O\n0.778052 0.814636 0.389772 O\n0.642381 0.522814 0.198001 O\n0.885888 0.836833 0.857223 O\n0.560973 0.321546 0.384433 O\n0.203246 0.313333 0.967866 O\n0.499933 0.026682 0.743164 O\n0.316865 0.171324 0.263328 O\n0.648401 0.061993 0.385193 O\n0.860584 0.129807 0.184324 O\n0.688971 0.561575 0.467339 O\n0.517243 0.714824 0.331360 O\n0.923848 0.555396 0.331687 O\n0.409764 0.684331 0.087202 O\n0.643200 0.192166 0.640006 O\n0.395017 0.998376 0.008723 O\n0.531061 0.870383 0.501059 O\n0.271643 0.813583 0.497732 O\n0.792502 0.467354 0.827744 O\n0.548727 0.157604 0.155131 O\n0.398939 0.791142 0.820243 O\n",
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"formula_full": "Al40 O60",
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{
"id": "mp-1182923",
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{
"id": "mp-1245196",
"created_at": "2022-09-04T14:44:11.612329Z",
"structure_string": "Al40 O60\n1.0\n10.625872 0.290030 0.144216\n0.304159 10.539015 -0.277020\n0.151033 -0.279788 10.167740\nAl O\n40 60\ndirect\n0.822510 0.540381 0.643275 Al\n0.686275 0.834171 0.302496 Al\n0.432818 0.717156 0.785647 Al\n0.919404 0.792372 0.039854 Al\n0.848079 0.511879 0.103087 Al\n0.328370 0.003943 0.664434 Al\n0.176728 0.672364 0.542488 Al\n0.053023 0.395269 0.541285 Al\n0.363792 0.292592 0.242537 Al\n0.794805 0.316187 0.853065 Al\n0.545746 0.652197 0.511009 Al\n0.266247 0.455413 0.700379 Al\n0.700085 0.270753 0.608276 Al\n0.707220 0.778960 0.679792 Al\n0.552665 0.996425 0.104578 Al\n0.006956 0.888942 0.592821 Al\n0.308274 0.031614 0.159967 Al\n0.835393 0.027364 0.808528 Al\n0.521374 0.456837 0.815894 Al\n0.515042 0.082231 0.417410 Al\n0.583131 0.080355 0.734370 Al\n0.178142 0.623443 0.961556 Al\n0.021071 0.449246 0.835296 Al\n0.118005 0.805429 0.308865 Al\n0.348526 0.680290 0.136670 Al\n0.459582 0.360013 0.519196 Al\n0.036501 0.207286 0.999867 Al\n0.549705 0.290633 0.019381 Al\n0.944498 0.727225 0.775662 Al\n0.110024 0.089524 0.444069 Al\n0.807124 0.113894 0.366522 Al\n0.566777 0.494461 0.250021 Al\n0.388065 0.833824 0.405844 Al\n0.324290 0.205502 0.911969 Al\n0.283534 0.896504 0.939986 Al\n0.633398 0.690790 0.036352 Al\n0.130796 0.448211 0.183291 Al\n0.069041 0.160021 0.727567 Al\n0.044556 0.020664 0.191145 Al\n0.922182 0.612327 0.367940 Al\n0.955870 0.043923 0.356447 O\n0.104647 0.347707 0.046544 O\n0.715797 0.177298 0.769133 O\n0.957858 0.037239 0.677056 O\n0.450923 0.241309 0.383836 O\n0.804355 0.380564 0.693742 O\n0.175856 0.509816 0.569625 O\n0.406307 0.976908 0.505011 O\n0.605482 0.131828 0.032903 O\n0.079669 0.673130 0.395834 O\n0.336999 0.187343 0.094505 O\n0.061278 0.327874 0.709462 O\n0.064674 0.248575 0.462483 O\n0.721320 0.474589 0.198385 O\n0.305768 0.727880 0.967258 O\n0.868828 0.810151 0.621364 O\n0.454295 0.016819 0.257189 O\n0.891517 0.426694 0.948468 O\n0.778294 0.675305 0.790768 O\n0.095783 0.769224 0.676857 O\n0.187310 0.059280 0.284197 O\n0.921251 0.184799 0.870838 O\n0.508283 0.630505 0.154690 O\n0.894699 0.894226 0.904675 O\n0.705874 0.626629 0.553896 O\n0.415941 0.942621 0.026326 O\n0.972170 0.560736 0.723920 O\n0.181970 0.491696 0.852990 O\n0.290002 0.800354 0.259877 O\n0.168581 0.158143 0.874730 O\n0.642884 0.849879 0.125598 O\n0.337666 0.321692 0.624761 O\n0.491150 0.369398 0.168295 O\n0.975252 0.525445 0.213378 O\n0.758488 0.252659 0.446396 O\n0.953387 0.133900 0.119148 O\n0.178167 0.978076 0.053147 O\n0.333750 0.714872 0.506066 O\n0.508190 0.502018 0.420834 O\n0.113992 0.905595 0.457018 O\n0.550249 0.772826 0.384312 O\n0.417805 0.094945 0.786830 O\n0.217585 0.581205 0.122781 O\n0.571119 0.387769 0.649699 O\n0.536088 0.762641 0.659371 O\n0.646850 0.386672 0.923669 O\n0.391762 0.558435 0.739055 O\n0.802362 0.671272 0.057613 O\n0.545087 0.639383 0.896953 O\n0.818854 0.739551 0.330127 O\n0.323593 0.867361 0.771301 O\n0.582710 0.135239 0.572594 O\n0.922567 0.497440 0.488635 O\n0.423806 0.336387 0.904396 O\n0.186499 0.079666 0.615488 O\n0.015140 0.847679 0.177483 O\n0.685400 0.944819 0.758556 O\n0.029364 0.692993 0.939836 O\n0.235202 0.388703 0.293346 O\n0.681666 0.007314 0.345384 O\n",
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{
"id": "mp-35200",
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"structure_string": "Al2 O6\n1.0\n4.647428 -2.579027 0.000000\n4.647428 2.579027 0.000000\n3.216232 0.000000 4.231527\nAl O\n2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.778249 0.250000 0.721751 O\n0.250000 0.721751 0.778249 O\n0.721751 0.778249 0.250000 O\n0.221751 0.750000 0.278249 O\n0.278249 0.221751 0.750000 O\n0.750000 0.278249 0.221751 O\n",
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{
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{
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"density": 1.5131561570459229,
"density_atomic": 0.03907425696216033,
"volume": 1381.9840528840718,
"volume_molar": 15.412041656561415,
"formula_full": "Al36 O18",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -316.78746061,
"energy_per_atom": -5.86643445574074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -304.42146061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.535000Z",
"spacegroup": 1
},
{
"id": "mp-1247880",
"created_at": "2022-09-04T14:47:56.834657Z",
"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",
"nsites": 45,
"nelements": 2,
"elements": [
"Al",
"O"
],
"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",
"energy": -350.72207496,
"energy_per_atom": -7.7938238879999995,
"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
}
]
}