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{
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{
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"formula_full": "Mg4 Ta2 V2 O12",
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{
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{
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"created_at": "2022-09-04T14:42:02.035472Z",
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{
"id": "mp-1007730",
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"structure_string": "Hf1 Al3\n1.0\n4.093601 0.000000 0.000000\n0.000000 4.093601 0.000000\n0.000000 0.000000 4.093601\nHf Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n",
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{
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"structure_string": "Na1 As1 O3\n1.0\n3.719232 0.000000 0.000000\n0.000000 3.719232 0.000000\n0.000000 0.000000 3.719232\nNa As O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 As\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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"structure_string": "Te6 I24\n1.0\n5.272544 0.000000 0.000000\n0.670154 6.283679 0.000000\n1.187975 0.772522 48.853332\nTe I\n6 24\ndirect\n0.215947 0.710709 0.728689 Te\n0.497006 0.624663 0.628808 Te\n0.837510 0.544625 0.543035 Te\n0.162490 0.455375 0.456965 Te\n0.502994 0.375337 0.371192 Te\n0.784053 0.289291 0.271311 Te\n0.304394 0.404932 0.774193 I\n0.628402 0.389227 0.677323 I\n0.736799 0.920371 0.739739 I\n0.106339 0.912707 0.650257 I\n0.937639 0.329245 0.594646 I\n0.245706 0.252729 0.514036 I\n0.434977 0.833108 0.569772 I\n0.754294 0.747271 0.485964 I\n0.565023 0.166892 0.430228 I\n0.893661 0.087293 0.349743 I\n0.062361 0.670755 0.405354 I\n0.263201 0.079629 0.260261 I\n0.371598 0.610773 0.322677 I\n0.573647 0.921016 0.183316 I\n0.695606 0.595068 0.225807 I\n0.957325 0.799229 0.110195 I\n0.068136 0.438676 0.139302 I\n0.281719 0.724195 0.026025 I\n0.383570 0.370434 0.056623 I\n0.718281 0.275805 0.973975 I\n0.616430 0.629566 0.943377 I\n0.931864 0.561324 0.860698 I\n0.042675 0.200771 0.889805 I\n0.426353 0.078984 0.816684 I\n",
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{
"id": "mp-1235432",
"created_at": "2022-09-04T14:42:02.206578Z",
"structure_string": "Li1 Yb4 Ti2 O10\n1.0\n0.293078 5.084541 -0.405202\n-5.776046 2.218677 0.136803\n-3.318105 -0.678006 7.523614\nLi Yb Ti O\n1 4 2 10\ndirect\n0.568225 0.266855 0.015306 Li\n0.732791 0.658032 0.771820 Yb\n0.688734 0.750019 0.289194 Yb\n0.295724 0.276042 0.684914 Yb\n0.204358 0.326492 0.229468 Yb\n0.963548 0.014001 0.489110 Ti\n0.060657 0.978707 0.958601 Ti\n0.849413 0.739126 0.027531 O\n0.411038 0.922235 0.474744 O\n0.008415 0.674710 0.586581 O\n0.714684 0.279220 0.825825 O\n0.282672 0.680020 0.193183 O\n0.962200 0.336353 0.435884 O\n0.553892 0.077158 0.529848 O\n0.197106 0.915284 0.783133 O\n0.262314 0.171034 0.009070 O\n0.812980 0.094713 0.249358 O\n",
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"formula_full": "Li1 Yb4 Ti2 O10",
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{
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"structure_string": "Li2 Bi1 O3\n1.0\n2.220572 -4.969172 0.000000\n2.220572 4.969172 0.000000\n0.000000 0.000000 3.463870\nLi Bi O\n2 1 3\ndirect\n0.655519 0.344481 0.500000 Li\n0.344481 0.655519 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.147539 0.852461 0.500000 O\n0.852461 0.147539 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1214312",
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"structure_string": "Bi12 Sb1 O20\n1.0\n-5.197707 5.197707 5.197707\n5.197707 -5.197707 5.197707\n5.197707 5.197707 -5.197707\nBi Sb O\n12 1 20\ndirect\n0.499737 0.336603 0.195673 Bi\n0.500263 0.695936 0.836865 Bi\n0.859070 0.663397 0.163135 Bi\n0.336603 0.195673 0.499737 Bi\n0.140930 0.304064 0.804327 Bi\n0.695936 0.836865 0.500263 Bi\n0.663397 0.163135 0.859070 Bi\n0.304064 0.804327 0.140930 Bi\n0.195673 0.499737 0.336603 Bi\n0.163135 0.859070 0.663397 Bi\n0.804327 0.140930 0.304064 Bi\n0.836865 0.500263 0.695936 Bi\n0.000000 0.000000 0.000000 Sb\n0.383212 0.383212 0.383212 O\n0.616788 0.000000 0.000000 O\n0.000000 0.616788 0.000000 O\n0.000000 0.000000 0.616788 O\n0.740632 0.622774 0.379608 O\n0.259368 0.638976 0.882142 O\n0.756834 0.377226 0.117858 O\n0.622774 0.379608 0.740632 O\n0.243166 0.361024 0.620392 O\n0.638976 0.882142 0.259368 O\n0.377226 0.117858 0.756834 O\n0.361024 0.620392 0.243166 O\n0.379608 0.740632 0.622774 O\n0.117858 0.756834 0.377226 O\n0.620392 0.243166 0.361024 O\n0.882142 0.259368 0.638976 O\n0.776078 0.776078 0.776078 O\n0.223922 0.000000 0.000000 O\n0.000000 0.223922 0.000000 O\n0.000000 0.000000 0.223922 O\n",
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{
"id": "mp-1025498",
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"structure_string": "Tb4 C2 Br2\n1.0\n1.850763 -3.205615 0.000000\n1.850763 3.205615 0.000000\n0.000000 0.000000 14.264442\nTb C Br\n4 2 2\ndirect\n0.333333 0.666667 0.590185 Tb\n0.666667 0.333333 0.409815 Tb\n0.666667 0.333333 0.090185 Tb\n0.333333 0.666667 0.909815 Tb\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.333333 0.666667 0.250000 Br\n0.666667 0.333333 0.750000 Br\n",
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"formula_anonymous": "ABC2",
"energy": -49.12568805,
"energy_per_atom": -6.14071100625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.05768805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.197000Z",
"spacegroup": 194
},
{
"id": "mp-778188",
"created_at": "2022-09-04T14:42:01.884972Z",
"structure_string": "Mn12 O17 F7\n1.0\n4.543545 0.000000 0.000000\n-0.022710 5.573384 0.000000\n-0.217122 -0.040949 15.093717\nMn O F\n12 17 7\ndirect\n0.979732 0.835318 0.412944 Mn\n0.973973 0.162646 0.246324 Mn\n0.985898 0.836699 0.079028 Mn\n0.973584 0.837778 0.741507 Mn\n0.977870 0.167164 0.577897 Mn\n0.996547 0.155856 0.908159 Mn\n0.503645 0.649648 0.919079 Mn\n0.502482 0.634382 0.587831 Mn\n0.506953 0.638847 0.256508 Mn\n0.498474 0.364675 0.093061 Mn\n0.504923 0.364546 0.421438 Mn\n0.505081 0.365078 0.754081 Mn\n0.768143 0.888465 0.301950 O\n0.766724 0.888525 0.632974 O\n0.786954 0.889309 0.967091 O\n0.770659 0.111649 0.136264 O\n0.770171 0.111075 0.467117 O\n0.764691 0.110971 0.799410 O\n0.723930 0.598906 0.481141 O\n0.722767 0.601138 0.149158 O\n0.723280 0.401840 0.314878 O\n0.721855 0.401082 0.646609 O\n0.728074 0.599622 0.812363 O\n0.278369 0.613430 0.028972 O\n0.271138 0.387130 0.195862 O\n0.272071 0.614844 0.361802 O\n0.270960 0.385583 0.527041 O\n0.282371 0.378691 0.861553 O\n0.269505 0.613253 0.693078 O\n0.748475 0.380851 0.988281 F\n0.242233 0.872281 0.192335 F\n0.242720 0.872224 0.525003 F\n0.240854 0.128329 0.357894 F\n0.254866 0.127735 0.024823 F\n0.230168 0.880270 0.847172 F\n0.239857 0.130159 0.689370 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.623562133655468,
"density_atomic": 0.09418733256465167,
"volume": 382.2170032821455,
"volume_molar": 6.393790540640174,
"formula_full": "Mn12 O17 F7",
"formula_reduced": "Mn12O17F7",
"formula_anonymous": "A7B12C17",
"energy": -281.9898231,
"energy_per_atom": -7.833050641666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.0608231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.0020494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.187000Z",
"spacegroup": 1
}
]
}