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{
"id": "mp-1411095",
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"structure_string": "Mg2 V4 O10\n1.0\n3.430803 0.000000 0.000000\n0.000000 4.901301 0.000000\n0.000000 0.000000 11.601949\nMg V O\n2 4 10\ndirect\n0.500000 0.676020 0.000000 Mg\n0.000000 0.323980 0.500000 Mg\n0.000000 0.106764 0.849483 V\n0.500000 0.893236 0.650517 V\n0.500000 0.893236 0.349483 V\n0.000000 0.106764 0.150517 V\n0.500000 0.074644 0.500000 O\n0.000000 0.925356 0.000000 O\n0.500000 0.933621 0.824941 O\n0.000000 0.066379 0.675059 O\n0.500000 0.933621 0.175059 O\n0.000000 0.066379 0.324941 O\n0.000000 0.440019 0.115078 O\n0.500000 0.559981 0.384922 O\n0.500000 0.559981 0.615078 O\n0.000000 0.440019 0.884922 O\n",
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{
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"structure_string": "Ta6 Co2 S12\n1.0\n2.884228 -4.995630 0.000000\n2.884228 4.995630 0.000000\n0.000000 0.000000 11.847298\nTa Co S\n6 2 12\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.502021 Ta\n0.666667 0.333333 0.002021 Ta\n0.666667 0.333333 0.497979 Ta\n0.333333 0.666667 0.997979 Ta\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.332009 0.998847 0.131977 S\n0.001153 0.333162 0.131977 S\n0.667991 0.001153 0.631977 S\n0.998847 0.332009 0.868023 S\n0.666838 0.667991 0.131977 S\n0.998847 0.666838 0.631977 S\n0.333162 0.001153 0.868023 S\n0.001153 0.667991 0.368023 S\n0.333162 0.332009 0.631977 S\n0.666838 0.998847 0.368023 S\n0.667991 0.666838 0.868023 S\n0.332009 0.333162 0.368023 S\n",
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},
{
"id": "mp-1174763",
"created_at": "2022-09-04T14:48:13.614796Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.918150 0.000000 0.000000\n-0.201918 -5.952368 0.000000\n-0.099837 0.000347 -8.251572\nLi Mn O\n5 3 8\ndirect\n0.999616 0.743144 0.267489 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000384 0.256856 0.732511 Li\n0.500000 0.500000 0.500000 Li\n0.995700 0.256753 0.263015 Mn\n0.004300 0.743247 0.736985 Mn\n0.500000 0.000000 0.000000 Mn\n0.481363 0.028246 0.246845 O\n0.003048 0.249021 0.481377 O\n0.037174 0.763246 0.990227 O\n0.490849 0.528219 0.750989 O\n0.509151 0.471781 0.249011 O\n0.996952 0.750979 0.518623 O\n0.962826 0.236754 0.009773 O\n0.518637 0.971754 0.753155 O\n",
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"volume": 143.32900259041168,
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"formula_full": "Li5 Mn3 O8",
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{
"id": "mp-1273561",
"created_at": "2022-09-04T14:48:13.621837Z",
"structure_string": "Li4 Ti4 Mn6 O20\n1.0\n4.227662 5.128226 -0.132343\n-6.043186 4.837517 -0.525199\n-1.283568 -3.144938 7.529855\nLi Ti Mn O\n4 4 6 20\ndirect\n0.570603 0.355040 0.390067 Li\n0.084634 0.832834 0.416566 Li\n0.429332 0.645111 0.609857 Li\n0.915326 0.167294 0.583468 Li\n0.414466 0.272395 0.687796 Ti\n0.910760 0.782722 0.673309 Ti\n0.585507 0.727639 0.312134 Ti\n0.089226 0.217325 0.326640 Ti\n0.744561 0.749866 0.993680 Mn\n0.793244 0.092940 0.905000 Mn\n0.717997 0.407086 0.114655 Mn\n0.255730 0.249986 0.006443 Mn\n0.281806 0.592853 0.885225 Mn\n0.206757 0.907060 0.095046 Mn\n0.062280 0.022422 0.873691 O\n0.543356 0.534428 0.848503 O\n0.937718 0.977535 0.126324 O\n0.456648 0.465527 0.151465 O\n0.548853 0.188063 0.939881 O\n0.034454 0.693077 0.923597 O\n0.451181 0.811916 0.060124 O\n0.965576 0.306889 0.076408 O\n0.198700 0.094018 0.520622 O\n0.675318 0.611826 0.510794 O\n0.801263 0.906038 0.479331 O\n0.324634 0.388243 0.489169 O\n0.332712 0.140369 0.214050 O\n0.820864 0.656342 0.210647 O\n0.667373 0.859542 0.786050 O\n0.179226 0.343565 0.789445 O\n0.684750 0.194653 0.698823 O\n0.151248 0.712842 0.646638 O\n0.315208 0.805312 0.301176 O\n0.848690 0.287239 0.353374 O\n",
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"volume_molar": 6.739299251869325,
"formula_full": "Li4 Ti4 Mn6 O20",
"formula_reduced": "Li2Ti2Mn3O10",
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"energy": -279.6861917,
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"spacegroup": 2
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{
"id": "mp-30185",
"created_at": "2022-09-04T14:48:13.633523Z",
"structure_string": "Ba2 Si46\n1.0\n10.273466 0.000000 0.000000\n0.000000 10.273466 0.000000\n0.000000 0.000000 10.273466\nBa Si\n2 46\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.684854 0.315146 0.684854 Si\n0.315146 0.684854 0.315146 Si\n0.684854 0.684854 0.315146 Si\n0.315146 0.315146 0.684854 Si\n0.315146 0.684854 0.684854 Si\n0.684854 0.315146 0.315146 Si\n0.315146 0.315146 0.315146 Si\n0.684854 0.684854 0.684854 Si\n0.184854 0.184854 0.815146 Si\n0.815146 0.815146 0.184854 Si\n0.184854 0.815146 0.184854 Si\n0.815146 0.184854 0.815146 Si\n0.815146 0.184854 0.184854 Si\n0.184854 0.815146 0.815146 Si\n0.815146 0.815146 0.815146 Si\n0.184854 0.184854 0.184854 Si\n0.616698 0.190265 0.500000 Si\n0.809735 0.500000 0.616698 Si\n0.500000 0.383302 0.809735 Si\n0.383302 0.809735 0.500000 Si\n0.190265 0.500000 0.383302 Si\n0.500000 0.616698 0.190265 Si\n0.616698 0.809735 0.500000 Si\n0.809735 0.500000 0.383302 Si\n0.383302 0.190265 0.500000 Si\n0.190265 0.500000 0.616698 Si\n0.500000 0.616698 0.809735 Si\n0.500000 0.383302 0.190265 Si\n0.116698 0.000000 0.690265 Si\n0.309735 0.116698 0.000000 Si\n0.000000 0.309735 0.883302 Si\n0.883302 0.000000 0.309735 Si\n0.690265 0.883302 0.000000 Si\n0.000000 0.690265 0.116698 Si\n0.116698 0.000000 0.309735 Si\n0.309735 0.883302 0.000000 Si\n0.883302 0.000000 0.690265 Si\n0.690265 0.116698 0.000000 Si\n0.000000 0.309735 0.116698 Si\n0.000000 0.690265 0.883302 Si\n",
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"volume": 1084.3037603811742,
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{
"id": "mp-1176171",
"created_at": "2022-09-04T14:48:02.835474Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.010572 0.000000 0.000000\n0.405291 9.869912 0.000000\n0.374692 2.049025 9.741359\nLi Mn Co O\n9 2 5 16\ndirect\n0.998425 0.255364 0.122629 Li\n0.494952 0.747132 0.124784 Li\n0.504792 0.251165 0.376989 Li\n0.003166 0.745776 0.376761 Li\n0.003606 0.254884 0.623158 Li\n0.498874 0.742876 0.625951 Li\n0.501944 0.258494 0.871647 Li\n0.994072 0.744611 0.878048 Li\n0.000095 0.500280 0.749885 Li\n0.991382 0.001751 0.997398 Mn\n0.505200 0.000215 0.252748 Mn\n0.499606 0.499083 0.990754 Co\n0.999860 0.499702 0.250242 Co\n0.006941 0.998000 0.501727 Co\n0.500431 0.500808 0.509003 Co\n0.489792 0.998792 0.746245 Co\n0.525979 0.116800 0.067583 O\n0.030180 0.614131 0.071233 O\n0.034891 0.115007 0.321819 O\n0.491448 0.610097 0.323001 O\n0.536604 0.112412 0.565428 O\n0.022011 0.614417 0.557920 O\n0.987065 0.117513 0.813884 O\n0.501341 0.615584 0.833128 O\n0.508306 0.389386 0.177497 O\n0.969370 0.882495 0.183882 O\n0.968484 0.385752 0.429063 O\n0.484261 0.887204 0.437792 O\n0.498290 0.384570 0.666511 O\n0.005867 0.884551 0.681709 O\n0.979335 0.385695 0.941878 O\n0.463428 0.885451 0.929704 O\n",
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{
"id": "mp-1112836",
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"structure_string": "Cs2 Li1 Mo1 I6\n1.0\n0.000000 5.886867 5.886867\n5.886867 0.000000 5.886867\n5.886867 5.886867 0.000000\nCs Li Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.759358 0.240642 0.240642 I\n0.240642 0.240642 0.759358 I\n0.240642 0.759358 0.759358 I\n0.240642 0.759358 0.240642 I\n0.759358 0.240642 0.759358 I\n0.759358 0.759358 0.240642 I\n",
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{
"id": "mp-757200",
"created_at": "2022-09-04T14:48:13.656040Z",
"structure_string": "Li6 Si4 Bi6 O20\n1.0\n6.905482 0.000000 0.000000\n0.000000 5.455064 0.000000\n0.000000 0.389376 12.904011\nLi Si Bi O\n6 4 6 20\ndirect\n0.269156 0.016297 0.463031 Li\n0.517335 0.979996 0.265840 Li\n0.482665 0.979996 0.765840 Li\n0.730844 0.016297 0.963031 Li\n0.961620 0.473779 0.058014 Li\n0.038380 0.473779 0.558014 Li\n0.262038 0.532175 0.341844 Si\n0.212215 0.004818 0.002516 Si\n0.737962 0.532175 0.841844 Si\n0.787785 0.004818 0.502516 Si\n0.257429 0.446692 0.824990 Bi\n0.492026 0.490287 0.594676 Bi\n0.507974 0.490287 0.094676 Bi\n0.742571 0.446692 0.324990 Bi\n0.033080 0.950886 0.711993 Bi\n0.966920 0.950886 0.211993 Bi\n0.321095 0.818502 0.345786 O\n0.256242 0.392040 0.457811 O\n0.220635 0.015503 0.873538 O\n0.198076 0.289887 0.041644 O\n0.299613 0.738235 0.698521 O\n0.235929 0.254524 0.677177 O\n0.411321 0.881997 0.050890 O\n0.417779 0.373111 0.269536 O\n0.582221 0.373111 0.769536 O\n0.588679 0.881997 0.550890 O\n0.678905 0.818502 0.845786 O\n0.779365 0.015503 0.373538 O\n0.801924 0.289887 0.541644 O\n0.743758 0.392040 0.957811 O\n0.764071 0.254524 0.177177 O\n0.700387 0.738235 0.198521 O\n0.987716 0.854610 0.541636 O\n0.948418 0.516717 0.780512 O\n0.051582 0.516717 0.280512 O\n0.012284 0.854610 0.041636 O\n",
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"formula_full": "Li6 Si4 Bi6 O20",
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{
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