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{
"id": "mp-684591",
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"structure_string": "Al16 O24\n1.0\n5.629663 0.000000 0.000000\n-2.806308 -4.905848 0.000000\n-0.205926 0.008838 -14.082515\nAl O\n16 24\ndirect\n0.160247 0.330546 0.169666 Al\n0.162505 0.837405 0.034122 Al\n0.659395 0.849843 0.047087 Al\n0.661481 0.320219 0.048427 Al\n0.492500 0.990464 0.377757 Al\n0.994500 0.492049 0.376896 Al\n0.828369 0.665764 0.213034 Al\n0.842299 0.664784 0.579258 Al\n0.968650 0.010344 0.757711 Al\n0.993814 0.994085 0.376409 Al\n0.143960 0.308371 0.549138 Al\n0.491742 0.491935 0.378456 Al\n0.477481 0.205416 0.701820 Al\n0.473393 0.490172 0.881984 Al\n0.313100 0.674465 0.707337 Al\n0.529384 0.030727 0.881349 Al\n0.472033 0.989116 0.110572 O\n0.512556 0.508695 0.133884 O\n0.666714 0.345412 0.307751 O\n0.666820 0.818063 0.306860 O\n0.828825 0.661641 0.453176 O\n0.979182 0.506436 0.132525 O\n0.978700 0.977067 0.131668 O\n0.018769 0.002377 0.626997 O\n0.850540 0.169833 0.448443 O\n0.134636 0.814722 0.305485 O\n0.203240 0.360850 0.781228 O\n0.028341 0.504047 0.618154 O\n0.155691 0.324179 0.298290 O\n0.316426 0.165875 0.447591 O\n0.319691 0.642577 0.445439 O\n0.351427 0.696393 0.957491 O\n0.208725 0.889181 0.781990 O\n0.493006 0.470583 0.620856 O\n0.348959 0.173642 0.960805 O\n0.641005 0.821211 0.808279 O\n0.534545 0.973672 0.642116 O\n0.655831 0.345941 0.810337 O\n0.804432 0.157420 0.972722 O\n0.803752 0.657811 0.983557 O\n",
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{
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{
"id": "mp-684713",
"created_at": "2022-09-04T14:40:29.876772Z",
"structure_string": "Al16 O24\n1.0\n4.711799 -0.325731 -2.996861\n-3.519202 5.012357 -0.349174\n0.156275 -0.866063 18.710977\nAl O\n16 24\ndirect\n0.016740 0.028824 0.906998 Al\n0.252262 0.487787 0.732991 Al\n0.994140 0.053494 0.572906 Al\n0.489294 0.018987 0.879037 Al\n0.910960 0.945789 0.715637 Al\n0.527248 0.058298 0.737908 Al\n0.659471 0.484217 0.557630 Al\n0.005673 0.952512 0.182117 Al\n0.616070 0.532148 0.380065 Al\n0.399772 0.957673 0.551268 Al\n0.114043 0.988804 0.344996 Al\n0.794337 0.083796 0.392420 Al\n0.463572 0.362693 0.150653 Al\n0.340855 0.797776 0.157981 Al\n0.544540 0.597013 0.948177 Al\n0.641206 0.100466 0.060910 Al\n0.156057 0.796479 0.749620 O\n0.898471 0.240416 0.736907 O\n0.442216 0.847877 0.947541 O\n0.623714 0.795203 0.746471 O\n0.076806 0.781698 0.418686 O\n0.356260 0.215641 0.895916 O\n0.256922 0.298523 0.434256 O\n0.622233 0.784661 0.585380 O\n0.317447 0.223827 0.720196 O\n0.637155 0.693189 0.873393 O\n0.680442 0.840813 0.439794 O\n0.867532 0.700823 0.069454 O\n0.868887 0.232874 0.885952 O\n0.404595 0.260852 0.587488 O\n0.099612 0.381742 0.108976 O\n0.620169 0.850932 0.280383 O\n0.629145 0.247086 0.406677 O\n0.108323 0.797779 0.591360 O\n0.548868 0.858683 0.105104 O\n0.868815 0.280882 0.592289 O\n0.445982 0.150515 0.207262 O\n0.347200 0.174438 0.039672 O\n0.916259 0.708136 0.230012 O\n0.162048 0.244383 0.273991 O\n",
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"density": 3.2855209595412216,
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"formula_full": "Al16 O24",
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{
"id": "mp-723985",
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"structure_string": "Al16 O24\n1.0\n5.592100 0.000000 0.000000\n-2.524008 -5.312732 0.000000\n0.805915 2.831077 -13.883414\nAl O\n16 24\ndirect\n0.919394 0.029788 0.092536 Al\n0.967244 0.486623 0.267378 Al\n0.631966 0.053118 0.427100 Al\n0.409715 0.018157 0.121249 Al\n0.749870 0.945308 0.284455 Al\n0.269227 0.059377 0.261675 Al\n0.382708 0.484936 0.442227 Al\n0.128846 0.951899 0.817990 Al\n0.295734 0.532328 0.619716 Al\n0.109139 0.957660 0.448840 Al\n0.220535 0.988856 0.655101 Al\n0.681744 0.083958 0.607551 Al\n0.049548 0.362569 0.849367 Al\n0.614709 0.797478 0.842143 Al\n0.000314 0.597382 0.051759 Al\n0.519451 0.100719 0.939059 Al\n0.391456 0.796762 0.250742 O\n0.078317 0.240731 0.262965 O\n0.352357 0.848907 0.052189 O\n0.919225 0.794998 0.254094 O\n0.124525 0.781545 0.581499 O\n0.756591 0.216115 0.103801 O\n0.475792 0.297827 0.565715 O\n0.747948 0.785142 0.414609 O\n0.626396 0.223935 0.279841 O\n0.927690 0.693269 0.126217 O\n0.600681 0.840946 0.560070 O\n0.902698 0.701514 0.930609 O\n0.250743 0.231412 0.114644 O\n0.443302 0.260683 0.412662 O\n0.391267 0.382212 0.890821 O\n0.511268 0.852095 0.719521 O\n0.024592 0.246522 0.593332 O\n0.282252 0.798320 0.408819 O\n0.414570 0.859201 0.894780 O\n0.003024 0.279819 0.407598 O\n0.911883 0.149908 0.793014 O\n0.866253 0.173848 0.960065 O\n0.022715 0.707925 0.769996 O\n0.355177 0.243938 0.725775 O\n",
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{
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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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{
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{
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{
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -717.83481553,
"band_gap": 5.4926,
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"is_magnetic": false,
"total_magnetization": 0.000211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.109000Z",
"spacegroup": 45
},
{
"id": "mp-684638",
"created_at": "2022-09-04T14:43:22.943863Z",
"structure_string": "Al16 S24\n1.0\n-3.548509 3.548509 15.041868\n3.548509 -3.548509 15.041868\n3.548509 3.548509 -15.041868\nAl S\n16 24\ndirect\n0.170371 0.170371 0.000000 Al\n0.829629 0.829629 0.000000 Al\n0.521458 0.293030 0.228428 Al\n0.920371 0.420371 0.500000 Al\n0.043030 0.771458 0.728428 Al\n0.228542 0.956970 0.271572 Al\n0.579629 0.079629 0.500000 Al\n0.706970 0.478542 0.771572 Al\n0.043030 0.314602 0.271572 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.625000 0.250000 Al\n0.375000 0.125000 0.750000 Al\n0.706970 0.935398 0.228428 Al\n0.064602 0.293030 0.771572 Al\n0.375000 0.625000 0.250000 Al\n0.685398 0.956970 0.728428 Al\n0.616884 0.374510 0.242374 S\n0.961978 0.732429 0.770451 S\n0.617865 0.875490 0.742374 S\n0.267571 0.038022 0.229549 S\n0.961978 0.191527 0.229549 S\n0.625490 0.383116 0.757626 S\n0.124510 0.382135 0.257626 S\n0.465962 0.703280 0.762682 S\n0.284038 0.546720 0.737318 S\n0.940597 0.703280 0.237318 S\n0.124510 0.866884 0.742374 S\n0.625490 0.867865 0.242374 S\n0.296720 0.059403 0.762682 S\n0.788022 0.058473 0.270451 S\n0.132135 0.374510 0.757626 S\n0.482429 0.211978 0.270451 S\n0.941527 0.211978 0.729549 S\n0.788022 0.517571 0.729549 S\n0.296720 0.534038 0.237318 S\n0.453280 0.715962 0.262682 S\n0.133116 0.875490 0.257626 S\n0.808473 0.038022 0.770451 S\n0.453280 0.190597 0.737318 S\n0.809403 0.546720 0.262682 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"S"
],
"chemical_system": "Al-S",
"density": 2.632898979888516,
"density_atomic": 0.052796654581923626,
"volume": 757.6237607618247,
"volume_molar": 11.40629232607068,
"formula_full": "Al16 S24",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy": -213.32753458,
"energy_per_atom": -5.3331883645,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -201.25553458,
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"is_magnetic": false,
"total_magnetization": 0.0011311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.006000Z",
"spacegroup": 141
}
]
}