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{
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"results": [
{
"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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"volume": 54.05152548171234,
"volume_molar": 5.425098245726642,
"formula_full": "Al2 O4",
"formula_reduced": "AlO2",
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{
"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",
"nsites": 54,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.5179332489748465,
"density_atomic": 0.039197615887604634,
"volume": 1377.6348070464226,
"volume_molar": 15.363538377609252,
"formula_full": "Al36 O18",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -316.79082159,
"energy_per_atom": -5.866496696111112,
"energy_above_hull": null,
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"energy_uncorrected": -304.42482159,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.660000Z",
"spacegroup": 1
},
{
"id": "mp-1247846",
"created_at": "2022-09-04T14:45:38.594085Z",
"structure_string": "Al16 O24\n1.0\n5.701110 0.062199 -0.403854\n2.913094 4.854127 -0.217480\n7.603014 4.877257 13.921290\nAl O\n16 24\ndirect\n0.095552 0.944852 0.149517 Al\n0.335888 0.518664 0.009878 Al\n0.576814 0.430366 0.158302 Al\n0.483311 0.034431 0.508701 Al\n0.480430 0.583974 0.316925 Al\n0.700643 0.466246 0.481917 Al\n0.037299 0.277707 0.294557 Al\n0.639630 0.963422 0.328868 Al\n0.221351 0.094126 0.830916 Al\n0.364243 0.527029 0.664677 Al\n0.432582 0.537572 0.828388 Al\n0.079637 0.785810 0.493676 Al\n0.928412 0.393614 0.644767 Al\n0.810884 0.879854 0.793339 Al\n0.949102 0.417236 0.988271 Al\n0.623209 0.971548 0.992991 Al\n0.278149 0.184972 0.056458 O\n0.394642 0.181902 0.248424 O\n0.298212 0.663355 0.088591 O\n0.802969 0.173173 0.087367 O\n0.351730 0.704908 0.220954 O\n0.445775 0.249955 0.388204 O\n0.874370 0.165313 0.241504 O\n0.247365 0.353132 0.550660 O\n0.405695 0.729813 0.403951 O\n0.805238 0.636170 0.070954 O\n0.808620 0.653506 0.270348 O\n0.908278 0.183331 0.424771 O\n0.287983 0.808987 0.554310 O\n0.120163 0.355492 0.723067 O\n0.718395 0.323144 0.600641 O\n0.208874 0.293521 0.891742 O\n0.177079 0.764264 0.742089 O\n0.827239 0.743501 0.426405 O\n0.756788 0.794444 0.582887 O\n0.663744 0.291330 0.755467 O\n0.164115 0.774381 0.913858 O\n0.639114 0.318143 0.925647 O\n0.551938 0.837492 0.777667 O\n0.708742 0.770522 0.918143 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4045539957754145,
"density_atomic": 0.10054161715946655,
"volume": 397.8452021172188,
"volume_molar": 5.989699519601354,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -307.16359484,
"energy_per_atom": -7.6790898709999995,
"energy_above_hull": null,
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"energy_uncorrected": -290.67559484,
"band_gap": 3.6167000000000007,
"is_gap_direct": true,
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"total_magnetization": 0.0011242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.167000Z",
"spacegroup": 1
},
{
"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",
"nsites": 20,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1151009489200985,
"density_atomic": 0.09199363188483733,
"volume": 217.40635292057058,
"volume_molar": 6.546258297029566,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -156.3420705,
"energy_per_atom": -7.817103525,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:39.006000Z",
"spacegroup": 14
},
{
"id": "mp-1244954",
"created_at": "2022-09-04T14:43:06.089827Z",
"structure_string": "Al40 O60\n1.0\n10.420585 -0.013542 0.218475\n-0.012618 10.236260 0.285777\n0.218064 0.286767 10.517260\nAl O\n40 60\ndirect\n0.940548 0.118540 0.595352 Al\n0.739646 0.692826 0.424307 Al\n0.385837 0.288454 0.468334 Al\n0.136461 0.459480 0.820860 Al\n0.590983 0.646581 0.743462 Al\n0.069358 0.341474 0.057185 Al\n0.418856 0.976631 0.827894 Al\n0.153984 0.756587 0.264523 Al\n0.036004 0.856066 0.739097 Al\n0.037355 0.956000 0.140432 Al\n0.869443 0.330565 0.780974 Al\n0.180026 0.471781 0.338927 Al\n0.059012 0.650825 0.066823 Al\n0.358052 0.576601 0.723904 Al\n0.990764 0.186372 0.313165 Al\n0.591292 0.366738 0.675699 Al\n0.218700 0.739686 0.555372 Al\n0.747486 0.085629 0.134779 Al\n0.676106 0.456608 0.956625 Al\n0.379370 0.385497 0.995100 Al\n0.419226 0.663821 0.333272 Al\n0.975331 0.890067 0.452755 Al\n0.253267 0.194053 0.225959 Al\n0.503568 0.823403 0.542770 Al\n0.762242 0.666858 0.126859 Al\n0.994140 0.596428 0.607206 Al\n0.764485 0.904411 0.650990 Al\n0.259965 0.038809 0.638460 Al\n0.855224 0.025720 0.897264 Al\n0.522413 0.091450 0.592688 Al\n0.720156 0.012418 0.414859 Al\n0.505162 0.169991 0.189026 Al\n0.110747 0.129168 0.822226 Al\n0.451207 0.921372 0.137550 Al\n0.582005 0.188250 0.907925 Al\n0.828053 0.412312 0.500530 Al\n0.108832 0.332184 0.552149 Al\n0.493851 0.696903 0.004090 Al\n0.814808 0.722302 0.881124 Al\n0.773374 0.366529 0.211060 Al\n0.090716 0.275115 0.902255 O\n0.714281 0.103489 0.963304 O\n0.238752 0.332776 0.102955 O\n0.833139 0.586454 0.532352 O\n0.661492 0.739562 0.013994 O\n0.951991 0.702947 0.758700 O\n0.730470 0.500780 0.111221 O\n0.148530 0.289902 0.345733 O\n0.273966 0.762909 0.378988 O\n0.732485 0.067847 0.579074 O\n0.272791 0.366195 0.566537 O\n0.431316 0.935437 0.663669 O\n0.717005 0.590392 0.833934 O\n0.113943 0.156559 0.646825 O\n0.008439 0.062090 0.441572 O\n0.030886 0.972331 0.862458 O\n0.461274 0.227748 0.025472 O\n0.183598 0.603710 0.700283 O\n0.029769 0.868223 0.293090 O\n0.589625 0.350166 0.845818 O\n0.356619 0.120460 0.524719 O\n0.009157 0.425419 0.707970 O\n0.379205 0.704635 0.587938 O\n0.944275 0.317399 0.185195 O\n0.073334 0.494942 0.476346 O\n0.444805 0.891590 0.972399 O\n0.134953 0.810368 0.092344 O\n0.935258 0.938037 0.628897 O\n0.352348 0.050474 0.189200 O\n0.098220 0.112318 0.185109 O\n0.759462 0.364903 0.655155 O\n0.891715 0.001661 0.068627 O\n0.535487 0.270580 0.555464 O\n0.114468 0.592932 0.223189 O\n0.518262 0.519954 0.663720 O\n0.943186 0.278925 0.506429 O\n0.904372 0.700061 0.022895 O\n0.083608 0.510007 0.978385 O\n0.495916 0.511245 0.020704 O\n0.183493 0.882803 0.647869 O\n0.799349 0.858371 0.461467 O\n0.563248 0.710248 0.414567 O\n0.783105 0.889027 0.822096 O\n0.666470 0.243635 0.166016 O\n0.307435 0.442384 0.845673 O\n0.532670 0.104973 0.776595 O\n0.405985 0.252501 0.301137 O\n0.556763 0.977328 0.456319 O\n0.818373 0.094983 0.295136 O\n0.745560 0.403980 0.366548 O\n0.344949 0.510550 0.342130 O\n0.803351 0.699129 0.273879 O\n0.437726 0.744262 0.172815 O\n0.896624 0.157420 0.767555 O\n0.271364 0.064554 0.809633 O\n0.640859 0.782139 0.643313 O\n0.051467 0.742322 0.515071 O\n0.823815 0.367817 0.931856 O\n0.592717 0.007791 0.183566 O\n0.448514 0.683322 0.834711 O\n",
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"volume": 1120.508085021637,
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"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
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"energy": -769.9384475400001,
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"updated_at": "2021-11-28T01:35:59.758000Z",
"spacegroup": 1
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{
"id": "mp-1182900",
"created_at": "2022-09-04T14:40:09.051782Z",
"structure_string": "Al4 O8\n1.0\n4.996520 0.000000 0.000000\n0.000000 6.925220 0.000000\n0.000000 0.000000 3.547082\nAl O\n4 8\ndirect\n0.644515 0.249522 0.250000 Al\n0.855485 0.749522 0.250000 Al\n0.355485 0.750478 0.750000 Al\n0.144515 0.250478 0.750000 Al\n0.248435 0.999747 0.750000 O\n0.251565 0.499747 0.750000 O\n0.751565 0.000253 0.250000 O\n0.748435 0.500253 0.250000 O\n0.776450 0.250228 0.750000 O\n0.723550 0.750228 0.750000 O\n0.223550 0.749772 0.250000 O\n0.276450 0.249772 0.250000 O\n",
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"volume": 122.73613219543603,
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"formula_full": "Al4 O8",
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"updated_at": "2021-11-28T01:34:49.494000Z",
"spacegroup": 63
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{
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"elements": [
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"updated_at": "2021-11-28T01:34:43.846000Z",
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},
{
"id": "mp-1245052",
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],
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"formula_full": "Al40 O60",
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"updated_at": "2021-11-28T01:37:02.067000Z",
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}
]
}