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{
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{
"id": "mp-1105018",
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"structure_string": "Al4 O6\n1.0\n4.613763 0.000000 0.000000\n0.000000 4.613763 0.000000\n0.000000 0.000000 4.613763\nAl O\n4 6\ndirect\n0.250000 0.750000 0.750000 Al\n0.750000 0.250000 0.750000 Al\n0.750000 0.750000 0.250000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"formula_full": "Al8 O12",
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"updated_at": "2021-11-28T01:35:15.470000Z",
"spacegroup": 60
},
{
"id": "mp-1245215",
"created_at": "2022-09-04T14:47:00.985737Z",
"structure_string": "Al36 O18\n1.0\n5.605583 0.064038 -0.018773\n2.858849 4.931244 0.027185\n-0.141646 0.358814 50.173018\nAl O\n36 18\nSelective dynamics\ndirect\n0.492068 0.507948 0.001058 T T T Al\n0.992314 0.507576 0.001381 T T T Al\n0.492367 0.007719 0.001258 T T T Al\n0.162726 0.170450 0.048738 T T T Al\n0.163628 0.671100 0.048585 T T T Al\n0.663246 0.670335 0.048749 T T T Al\n0.664311 0.171439 0.048600 T T T Al\n0.333325 0.333350 0.095239 F F F Al\n0.333325 0.833350 0.095239 F F F Al\n0.833325 0.833350 0.095239 F F F Al\n0.833325 0.333350 0.095239 F F F Al\n0.999992 0.500017 0.142858 F F F Al\n0.499992 0.500017 0.142858 F F F Al\n0.499992 0.000017 0.142858 F F F Al\n0.999992 0.000017 0.142858 F F F Al\n0.177437 0.165990 0.188460 T T T Al\n0.673616 0.160473 0.189026 T T T Al\n0.677631 0.667830 0.188673 T T T Al\n0.173567 0.662641 0.189506 T T T Al\n0.853626 0.331445 0.232936 T T T Al\n0.356565 0.835838 0.233365 T T T Al\n0.359403 0.336526 0.239022 T T T Al\n0.859166 0.844007 0.241187 T T T Al\n0.953089 0.428234 0.281365 T T T Al\n0.508618 0.952835 0.293816 T T T Al\n0.430689 0.442046 0.309035 T T T Al\n0.977319 0.984540 0.324831 T T T Al\n0.254887 0.704178 0.368855 T T T Al\n0.789378 0.285973 0.381935 T T T Al\n0.647919 0.831395 0.385101 T T T Al\n0.220200 0.380731 0.416415 T T T Al\n0.193740 0.936450 0.430013 T T T Al\n0.090522 0.668003 0.475912 T T T Al\n0.500731 0.078667 0.477468 T T T Al\n0.816147 0.348055 0.486497 T T T Al\n0.992173 0.007870 0.001026 T T T Al\n0.338487 0.327779 0.279463 T T T O\n0.853443 0.799716 0.278310 T T T O\n0.624605 0.590738 0.300888 T T T O\n0.132141 0.100920 0.302280 T T T O\n0.621147 0.100042 0.321805 T T T O\n0.183470 0.631813 0.333372 T T T O\n0.027298 0.055908 0.358953 T T T O\n0.622412 0.592809 0.361572 T T T O\n0.017422 0.649618 0.389158 T T T O\n0.527532 0.193601 0.390178 T T T O\n0.403910 0.772637 0.401833 T T T O\n0.965328 0.259398 0.412370 T T T O\n0.167182 0.646107 0.439818 T T T O\n0.375541 0.098604 0.442780 T T T O\n0.864007 0.039347 0.471579 T T T O\n0.759849 0.686803 0.482275 T T T O\n0.443423 0.445300 0.487683 T T T O\n0.177641 0.187322 0.494087 T T T O\n",
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"elements": [
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"chemical_system": "Al-O",
"density": 1.5179332489748465,
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"volume": 1377.6348070464226,
"volume_molar": 15.363538377609252,
"formula_full": "Al36 O18",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -316.79082159,
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"updated_at": "2021-11-28T01:37:44.660000Z",
"spacegroup": 1
},
{
"id": "mp-1182858",
"created_at": "2022-09-04T14:40:34.713182Z",
"structure_string": "Al2 O4\n1.0\n2.906319 0.000000 0.000000\n0.000000 4.037842 0.000000\n0.000000 0.000000 4.605909\nAl O\n2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.265277 0.355474 O\n0.000000 0.234723 0.855474 O\n0.500000 0.734723 0.644526 O\n0.000000 0.765277 0.144526 O\n",
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"density": 3.6239183088267297,
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"volume": 54.05152548171234,
"volume_molar": 5.425098245726642,
"formula_full": "Al2 O4",
"formula_reduced": "AlO2",
"formula_anonymous": "AB2",
"energy": -43.31039187,
"energy_per_atom": -7.218398645,
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"updated_at": "2021-11-28T01:35:03.910000Z",
"spacegroup": 58
},
{
"id": "mp-754401",
"created_at": "2022-09-04T14:48:27.541397Z",
"structure_string": "Al4 O6\n1.0\n2.770164 -4.864367 0.000000\n2.770164 4.864367 0.000000\n0.000000 0.000000 4.968741\nAl O\n4 6\ndirect\n0.004598 0.670634 0.931139 Al\n0.670634 0.004598 0.931139 Al\n0.329366 0.995402 0.431139 Al\n0.995402 0.329366 0.431139 Al\n0.228431 0.228431 0.494320 O\n0.097757 0.660364 0.585571 O\n0.660364 0.097757 0.585571 O\n0.339636 0.902243 0.085571 O\n0.902243 0.339636 0.085571 O\n0.771569 0.771569 0.994320 O\n",
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"elements": [
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"density": 2.5287517158520476,
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"volume": 133.90850751354498,
"volume_molar": 8.064158812080853,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.47957841,
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{
"id": "mp-1359927",
"created_at": "2022-09-04T14:43:14.440064Z",
"structure_string": "Al16 O24\n1.0\n-5.592100 0.000000 0.000000\n2.524008 5.312732 0.000000\n-0.805915 -2.831077 -13.883414\nAl O\n16 24\ndirect\n0.919394 0.122324 0.092536 Al\n0.967244 0.754001 0.267378 Al\n0.631966 0.480218 0.427100 Al\n0.409715 0.139406 0.121249 Al\n0.749870 0.229763 0.284455 Al\n0.269227 0.321051 0.261675 Al\n0.382708 0.927164 0.442227 Al\n0.128846 0.769889 0.817990 Al\n0.295734 0.152045 0.619716 Al\n0.109139 0.406500 0.448840 Al\n0.220535 0.643957 0.655101 Al\n0.681744 0.691508 0.607551 Al\n0.049548 0.211936 0.849367 Al\n0.614709 0.639621 0.842143 Al\n0.000314 0.649141 0.051759 Al\n0.519451 0.039777 0.939059 Al\n0.391456 0.047504 0.250742 O\n0.078317 0.503696 0.262965 O\n0.352357 0.901096 0.052189 O\n0.919225 0.049092 0.254094 O\n0.124525 0.363044 0.581499 O\n0.756591 0.319917 0.103801 O\n0.475792 0.863542 0.565715 O\n0.747948 0.199752 0.414609 O\n0.626396 0.503775 0.279841 O\n0.927690 0.819486 0.126217 O\n0.600681 0.401015 0.560070 O\n0.902698 0.632123 0.930609 O\n0.250743 0.346055 0.114644 O\n0.443302 0.673345 0.412662 O\n0.391267 0.273033 0.890821 O\n0.511268 0.571616 0.719521 O\n0.024592 0.839854 0.593332 O\n0.282252 0.207139 0.408819 O\n0.414570 0.753981 0.894780 O\n0.003024 0.687417 0.407598 O\n0.911883 0.942922 0.793014 O\n0.866253 0.133913 0.960065 O\n0.022715 0.477921 0.769996 O\n0.355177 0.969712 0.725775 O\n",
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"formula_full": "Al16 O24",
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},
{
"id": "mp-1182887",
"created_at": "2022-09-04T14:48:12.881832Z",
"structure_string": "Al4 O12\n1.0\n5.486950 0.000000 0.000000\n-0.968542 -6.022290 0.000000\n-0.529114 0.052386 -6.935052\nAl O\n4 12\ndirect\n0.520558 0.834422 0.171124 Al\n0.479442 0.165578 0.828876 Al\n0.004716 0.671817 0.332260 Al\n0.995284 0.328183 0.667740 Al\n0.245619 0.920507 0.278159 O\n0.754381 0.079493 0.721841 O\n0.715174 0.413095 0.767222 O\n0.284826 0.586905 0.232778 O\n0.137804 0.610755 0.579504 O\n0.862196 0.389245 0.420496 O\n0.641963 0.116360 0.069653 O\n0.358037 0.883640 0.930347 O\n0.739328 0.813791 0.388024 O\n0.260672 0.186209 0.611976 O\n0.209198 0.299392 0.886453 O\n0.790802 0.700608 0.113547 O\n",
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"formula_full": "Al4 O12",
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{
"id": "mp-754531",
"created_at": "2022-09-04T14:46:37.711091Z",
"structure_string": "Al8 O12\n1.0\n8.370932 0.000000 0.000000\n0.000000 5.379876 0.000000\n0.000000 2.600348 4.827543\nAl O\n8 12\ndirect\n0.457489 0.051774 0.732647 Al\n0.042511 0.051774 0.232647 Al\n0.156340 0.464216 0.740372 Al\n0.656340 0.535784 0.759628 Al\n0.343660 0.464216 0.240372 Al\n0.843660 0.535784 0.259628 Al\n0.957489 0.948226 0.767353 Al\n0.542511 0.948226 0.267353 Al\n0.391190 0.824540 0.105661 O\n0.794734 0.681013 0.900342 O\n0.108810 0.824540 0.605661 O\n0.019124 0.750319 0.171208 O\n0.519124 0.249681 0.328792 O\n0.705266 0.681013 0.400342 O\n0.294734 0.318987 0.599658 O\n0.480876 0.750319 0.671208 O\n0.980876 0.249681 0.828792 O\n0.891190 0.175460 0.394339 O\n0.205266 0.318987 0.099658 O\n0.608810 0.175460 0.894339 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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{
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},
{
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{
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}
]
}