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{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
"structure_string": "Li40 Mn10 P20 O90\n1.0\n12.639972 0.000000 -0.276407\n0.000000 7.113216 0.000000\n-2.339501 0.000000 19.259318\nLi Mn P O\n40 10 20 90\ndirect\n0.093865 0.515147 0.949167 Li\n0.086277 0.274613 0.828450 Li\n0.104193 0.014592 0.701123 Li\n0.106998 0.788073 0.562505 Li\n0.093865 0.484853 0.449167 Li\n0.086277 0.725387 0.328450 Li\n0.104193 0.985408 0.201123 Li\n0.106998 0.211927 0.062505 Li\n0.294679 0.786280 0.978150 Li\n0.299635 0.955291 0.837894 Li\n0.303961 0.542621 0.846352 Li\n0.293802 0.953341 0.642278 Li\n0.294679 0.213720 0.478150 Li\n0.299635 0.044709 0.337894 Li\n0.303961 0.457379 0.346352 Li\n0.293802 0.046659 0.142278 Li\n0.515678 0.259888 0.867615 Li\n0.500000 0.572506 0.750000 Li\n0.484322 0.259888 0.632385 Li\n0.500000 0.000000 0.500000 Li\n0.515678 0.740112 0.367615 Li\n0.500000 0.427494 0.250000 Li\n0.484322 0.740112 0.132385 Li\n0.500000 0.000000 0.000000 Li\n0.706198 0.953341 0.857722 Li\n0.696039 0.542621 0.653648 Li\n0.700365 0.955291 0.662106 Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 0.793704 0.625996 P\n0.505229 0.206296 0.374004 P\n0.494771 0.206296 0.125996 P\n0.695505 0.280459 0.760261 P\n0.706835 0.256730 0.545990 P\n0.695505 0.719541 0.260261 P\n0.706835 0.743270 0.045990 P\n0.900814 0.244748 0.931134 P\n0.899439 0.800384 0.666511 P\n0.900814 0.755252 0.431134 P\n0.899439 0.199616 0.166511 P\n0.016354 0.666498 0.861159 O\n-0.000000 0.424780 0.750000 O\n0.001631 0.275843 0.513581 O\n0.061855 0.004024 0.829071 O\n0.016354 0.333502 0.361159 O\n-0.000000 0.575220 0.250000 O\n0.072354 0.320344 0.640618 O\n0.116685 0.756280 0.755962 O\n0.001631 0.724157 0.013581 O\n0.061855 0.995976 0.329071 O\n0.141418 0.045659 0.584802 O\n0.206271 0.760792 0.880757 O\n0.072354 0.679656 0.140618 O\n0.193419 0.328934 0.907533 O\n0.116685 0.243720 0.255962 O\n0.212871 0.413740 0.759342 O\n0.194072 0.646311 0.641764 O\n0.188609 0.369189 0.540329 O\n0.141418 0.954341 0.084802 O\n0.206271 0.239208 0.380757 O\n0.193419 0.671066 0.407533 O\n0.266874 0.074833 0.741477 O\n0.212871 0.586260 0.259342 O\n0.194072 0.353689 0.141764 O\n0.327114 0.053224 0.942941 O\n0.188609 0.630811 0.040329 O\n0.275621 0.725625 0.532528 O\n0.325805 0.316630 0.663274 O\n0.266874 0.925167 0.241477 O\n0.385554 0.391592 0.935988 O\n0.327114 0.946776 0.442941 O\n0.402832 0.332437 0.791511 O\n0.275621 0.274375 0.032528 O\n0.403986 0.763731 0.821866 O\n0.325805 0.683370 0.163274 O\n0.408638 0.663961 0.653553 O\n0.398143 0.393889 0.550720 O\n0.385554 0.608408 0.435988 O\n0.483437 0.735096 0.949378 O\n0.402832 0.667563 0.291511 O\n0.403986 0.236269 0.321866 O\n0.451747 0.994548 0.617155 O\n0.408638 0.336039 0.153553 O\n0.398143 0.606111 0.050720 O\n0.548253 0.994548 0.882845 O\n0.483437 0.264904 0.449378 O\n0.516563 0.735096 0.550622 O\n0.451747 0.005452 0.117155 O\n0.601857 0.393889 0.949280 O\n0.591362 0.663961 0.846447 O\n0.548253 0.005452 0.382845 O\n0.596014 0.763731 0.678134 O\n0.597168 0.332437 0.708489 O\n0.516563 0.264904 0.050622 O\n0.614446 0.391592 0.564012 O\n0.601857 0.606111 0.449280 O\n0.591362 0.336039 0.346447 O\n0.674195 0.316630 0.836726 O\n0.596014 0.236269 0.178134 O\n0.724379 0.725625 0.967472 O\n0.597168 0.667563 0.208489 O\n0.672886 0.053224 0.557059 O\n0.614446 0.608408 0.064012 O\n0.733126 0.074833 0.758523 O\n0.674195 0.683370 0.336726 O\n0.724379 0.274375 0.467472 O\n0.811391 0.369189 0.959671 O\n0.672886 0.946776 0.057059 O\n0.805928 0.646311 0.858236 O\n0.787129 0.413740 0.740658 O\n0.733126 0.925167 0.258523 O\n0.806581 0.328934 0.592467 O\n0.793729 0.760792 0.619243 O\n0.858582 0.045659 0.915198 O\n0.811391 0.630811 0.459671 O\n0.805928 0.353689 0.358236 O\n0.787129 0.586260 0.240658 O\n0.883315 0.756280 0.744038 O\n0.806581 0.671066 0.092467 O\n0.927646 0.320344 0.859382 O\n0.793729 0.239208 0.119243 O\n0.858582 0.954341 0.415198 O\n0.938145 0.004024 0.670929 O\n0.998369 0.275843 0.986419 O\n0.883315 0.243720 0.244038 O\n0.927646 0.679656 0.359382 O\n0.983646 0.666498 0.638841 O\n0.938145 0.995976 0.170929 O\n0.998369 0.724157 0.486419 O\n0.983646 0.333502 0.138841 O\n",
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"elements": [
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"P",
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"density": 2.775326269057764,
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"volume": 1727.0218796059564,
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"formula_full": "Li40 Mn10 P20 O90",
"formula_reduced": "Li4MnP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1125.9592463,
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"updated_at": "2021-11-28T01:38:30.044000Z",
"spacegroup": 13
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{
"id": "mp-1045019",
"created_at": "2022-09-04T14:47:45.264236Z",
"structure_string": "Al4 V12 O24\n1.0\n2.974762 -5.152439 0.000000\n2.974762 5.152439 0.000000\n0.000000 0.000000 14.685517\nAl V O\n4 12 24\ndirect\n0.000000 0.000000 0.871340 Al\n0.333333 0.666667 0.544158 Al\n0.000000 0.000000 0.128660 Al\n0.666667 0.333333 0.455842 Al\n0.829346 0.658691 0.668738 V\n0.500000 0.000000 0.000000 V\n0.170654 0.341309 0.331262 V\n0.829346 0.170654 0.668738 V\n0.500000 0.500000 0.000000 V\n0.170654 0.829346 0.331262 V\n0.666667 0.333333 0.827984 V\n0.333333 0.666667 0.172016 V\n0.000000 0.000000 0.500000 V\n0.341309 0.170654 0.668738 V\n0.000000 0.500000 0.000000 V\n0.658691 0.829346 0.331262 V\n0.000000 0.000000 0.747757 O\n0.666667 0.333333 0.063319 O\n0.333333 0.666667 0.421939 O\n0.963053 0.481526 0.741410 O\n0.663217 0.831608 0.086279 O\n0.326296 0.163148 0.417377 O\n0.518474 0.036947 0.741410 O\n0.168392 0.336783 0.086279 O\n0.836852 0.673704 0.417377 O\n0.518474 0.481526 0.741410 O\n0.168392 0.831608 0.086279 O\n0.836852 0.163148 0.417377 O\n0.336783 0.168392 0.913721 O\n0.036947 0.518474 0.258590 O\n0.673704 0.836852 0.582623 O\n0.333333 0.666667 0.936681 O\n0.000000 0.000000 0.252243 O\n0.666667 0.333333 0.578061 O\n0.831608 0.663217 0.913721 O\n0.481526 0.963053 0.258590 O\n0.163148 0.326296 0.582623 O\n0.831608 0.168392 0.913721 O\n0.481526 0.518474 0.258590 O\n0.163148 0.836852 0.582623 O\n",
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"formula_full": "Al4 V12 O24",
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"updated_at": "2021-11-28T01:38:19.225000Z",
"spacegroup": 164
},
{
"id": "mp-1180504",
"created_at": "2022-09-04T14:47:45.274665Z",
"structure_string": "Li2 H4 I2 O2\n1.0\n4.397099 0.000000 0.000000\n0.000000 5.620252 0.000000\n0.000000 0.000000 6.434499\nLi H I O\n2 4 2 2\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.675496 0.352828 0.750000 H\n0.324504 0.352828 0.750000 H\n0.675496 0.647172 0.250000 H\n0.324504 0.647172 0.250000 H\n0.000000 0.745454 0.750000 I\n0.000000 0.254546 0.250000 I\n0.500000 0.242964 0.750000 O\n0.500000 0.757036 0.250000 O\n",
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{
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"structure_string": "La2 Nb1 Cr1 O6\n1.0\n-2.881857 2.881857 4.048965\n2.881857 -2.881857 4.048965\n2.881857 2.881857 -4.048965\nLa Nb Cr O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Cr\n0.752862 0.752862 0.000000 O\n0.247138 0.247138 0.000000 O\n0.183213 0.663114 0.846326 O\n0.816787 0.336886 0.153674 O\n0.336886 0.183213 0.520099 O\n0.663114 0.816787 0.479901 O\n",
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{
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"formula_full": "Ti4 Fe4 P4",
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{
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"structure_string": "Cs12 La4 Mo12 O48\n1.0\n6.567244 0.000000 0.000000\n0.000000 9.575437 0.000000\n0.000000 0.000000 26.575389\nCs La Mo O\n12 4 12 48\ndirect\n0.250000 0.525150 0.092054 Cs\n0.750000 0.474850 0.907946 Cs\n0.750000 0.974850 0.592054 Cs\n0.250000 0.025150 0.407946 Cs\n0.250000 0.603307 0.679722 Cs\n0.750000 0.396693 0.320278 Cs\n0.750000 0.896693 0.179722 Cs\n0.250000 0.103307 0.820278 Cs\n0.250000 0.688081 0.258786 Cs\n0.750000 0.311919 0.741214 Cs\n0.750000 0.811919 0.758786 Cs\n0.250000 0.188081 0.241214 Cs\n0.250000 0.817139 0.958851 La\n0.750000 0.182861 0.041149 La\n0.750000 0.682861 0.458851 La\n0.250000 0.317139 0.541149 La\n0.250000 0.614764 0.825234 Mo\n0.750000 0.385236 0.174766 Mo\n0.750000 0.885236 0.325234 Mo\n0.250000 0.114764 0.674766 Mo\n0.250000 0.754725 0.524594 Mo\n0.750000 0.245275 0.475406 Mo\n0.750000 0.745275 0.024594 Mo\n0.250000 0.254725 0.975406 Mo\n0.250000 0.979583 0.100172 Mo\n0.750000 0.020417 0.899828 Mo\n0.750000 0.520417 0.600172 Mo\n0.250000 0.479583 0.399828 Mo\n0.250000 0.778259 0.792110 O\n0.750000 0.221741 0.207890 O\n0.750000 0.721741 0.292110 O\n0.250000 0.278259 0.707890 O\n0.250000 0.841245 0.054696 O\n0.750000 0.158755 0.945304 O\n0.750000 0.658755 0.554696 O\n0.250000 0.341245 0.445304 O\n0.250000 0.645554 0.893028 O\n0.750000 0.354446 0.106972 O\n0.750000 0.854446 0.393028 O\n0.250000 0.145554 0.606972 O\n0.250000 0.801186 0.588858 O\n0.750000 0.198814 0.411142 O\n0.750000 0.698814 0.088858 O\n0.250000 0.301186 0.911142 O\n0.528538 0.675941 0.992654 O\n0.471462 0.324059 0.007346 O\n0.471462 0.824059 0.492654 O\n0.028538 0.324059 0.007346 O\n0.528538 0.175941 0.507346 O\n0.971462 0.675941 0.992654 O\n0.971462 0.175941 0.507346 O\n0.028538 0.824059 0.492654 O\n0.250000 0.567197 0.518348 O\n0.750000 0.432803 0.481652 O\n0.750000 0.932803 0.018348 O\n0.250000 0.067197 0.981652 O\n0.523026 0.915253 0.905023 O\n0.476974 0.084747 0.094977 O\n0.476974 0.584747 0.405023 O\n0.023026 0.084747 0.094977 O\n0.523026 0.415253 0.594977 O\n0.976974 0.915253 0.905023 O\n0.976974 0.415253 0.594977 O\n0.023026 0.584747 0.405023 O\n0.024872 0.521934 0.806584 O\n0.975128 0.478066 0.193416 O\n0.975128 0.978066 0.306584 O\n0.524872 0.478066 0.193416 O\n0.024872 0.021934 0.693416 O\n0.475128 0.521934 0.806584 O\n0.475128 0.021934 0.693416 O\n0.524872 0.978066 0.306584 O\n0.250000 0.903575 0.161730 O\n0.750000 0.096425 0.838270 O\n0.750000 0.596425 0.661730 O\n0.250000 0.403575 0.338270 O\n",
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"formula_full": "Cs12 La4 Mo12 O48",
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{
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