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{
"id": "mp-1214468",
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{
"id": "mp-1019804",
"created_at": "2022-09-04T14:42:21.893756Z",
"structure_string": "K4 B4 S8 O32\n1.0\n9.226106 0.000000 0.000000\n0.000000 9.226106 0.000000\n0.000000 0.000000 7.542768\nK B S O\n4 4 8 32\ndirect\n0.500000 0.000000 0.436262 K\n0.500000 0.000000 0.936262 K\n0.000000 0.500000 0.563738 K\n0.000000 0.500000 0.063738 K\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.846116 0.153884 0.250000 S\n0.846116 0.846116 0.750000 S\n0.153884 0.153884 0.750000 S\n0.153884 0.846116 0.250000 S\n0.653884 0.346116 0.750000 S\n0.653884 0.653884 0.250000 S\n0.346116 0.346116 0.250000 S\n0.346116 0.653884 0.750000 S\n0.295660 0.874039 0.178062 O\n0.295660 0.125961 0.678062 O\n0.704340 0.874039 0.678062 O\n0.704340 0.125961 0.178062 O\n0.374039 0.795660 0.678062 O\n0.374039 0.204340 0.178062 O\n0.625961 0.795660 0.178062 O\n0.625961 0.204340 0.678062 O\n0.204340 0.625961 0.821938 O\n0.204340 0.374039 0.321938 O\n0.795660 0.625961 0.321938 O\n0.795660 0.374039 0.821938 O\n0.125961 0.704340 0.321938 O\n0.125961 0.295660 0.821938 O\n0.874039 0.704340 0.821938 O\n0.874039 0.295660 0.321938 O\n0.467005 0.370769 0.391532 O\n0.467005 0.629231 0.891532 O\n0.532995 0.370769 0.891532 O\n0.532995 0.629231 0.391532 O\n0.870769 0.967005 0.891532 O\n0.870769 0.032995 0.391532 O\n0.129231 0.967005 0.391532 O\n0.129231 0.032995 0.891532 O\n0.032995 0.129231 0.608468 O\n0.032995 0.870769 0.108468 O\n0.967005 0.129231 0.108468 O\n0.967005 0.870769 0.608468 O\n0.629231 0.532995 0.108468 O\n0.629231 0.467005 0.608468 O\n0.370769 0.532995 0.608468 O\n0.370769 0.467005 0.108468 O\n",
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"formula_full": "K4 B4 S8 O32",
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"energy": -325.36412045,
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{
"id": "mp-1211396",
"created_at": "2022-09-04T14:42:14.699633Z",
"structure_string": "K2 Nd2 Mo4 O16\n1.0\n5.329475 5.475397 0.000000\n-5.329475 5.475397 0.000000\n0.000000 5.259482 5.940951\nK Nd Mo O\n2 2 4 16\ndirect\n0.200372 0.799628 0.750000 K\n0.799628 0.200372 0.250000 K\n0.770370 0.229630 0.750000 Nd\n0.229630 0.770370 0.250000 Nd\n0.692455 0.696548 0.760582 Mo\n0.307545 0.303452 0.239418 Mo\n0.303452 0.307545 0.739418 Mo\n0.696548 0.692455 0.260582 Mo\n0.614223 0.766807 0.563423 O\n0.385777 0.233193 0.436577 O\n0.233193 0.385777 0.936577 O\n0.766807 0.614223 0.063423 O\n0.384900 0.073174 0.869035 O\n0.615100 0.926826 0.130965 O\n0.926826 0.615100 0.630965 O\n0.073174 0.384900 0.369035 O\n0.581922 0.368957 0.974905 O\n0.418078 0.631043 0.025095 O\n0.631043 0.418078 0.525095 O\n0.368957 0.581922 0.474905 O\n0.793926 0.947119 0.690401 O\n0.206074 0.052881 0.309599 O\n0.052881 0.206074 0.809599 O\n0.947119 0.793926 0.190401 O\n",
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"formula_full": "K2 Nd2 Mo4 O16",
"formula_reduced": "KNd(MoO4)2",
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{
"id": "mp-1111120",
"created_at": "2022-09-04T14:42:21.908930Z",
"structure_string": "Li2 Cu1 Sb1 Cl6\n1.0\n0.000000 5.107667 5.107667\n5.107667 0.000000 5.107667\n5.107667 5.107667 0.000000\nLi Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740712 0.259288 0.259288 Cl\n0.259288 0.259288 0.740712 Cl\n0.259288 0.740712 0.740712 Cl\n0.259288 0.740712 0.259288 Cl\n0.740712 0.259288 0.740712 Cl\n0.740712 0.740712 0.259288 Cl\n",
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"formula_full": "Li2 Cu1 Sb1 Cl6",
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{
"id": "mp-1211257",
"created_at": "2022-09-04T14:42:22.261151Z",
"structure_string": "K1 Tl1 S2 O8\n1.0\n8.842086 -2.484300 0.000000\n8.842086 2.484300 0.000000\n8.144089 0.000000 4.245943\nK Tl S O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.258274 0.258274 0.258274 S\n0.741726 0.741726 0.741726 S\n0.732948 0.432005 0.002453 O\n0.432005 0.002453 0.732948 O\n0.267052 0.997547 0.567995 O\n0.002453 0.732948 0.432005 O\n0.567995 0.267052 0.997547 O\n0.997547 0.567995 0.267052 O\n0.202333 0.202333 0.202333 O\n0.797667 0.797667 0.797667 O\n",
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"formula_full": "K1 Tl1 S2 O8",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.850396 0.000000 0.000000\n0.000000 5.260537 0.000000\n0.000000 2.278220 19.483631\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.753594 0.874699 Li\n0.000000 0.002795 0.748710 Li\n0.500000 0.260016 0.623495 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.739984 0.376505 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.246406 0.125301 Li\n0.000000 0.997205 0.251290 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.247893 0.873734 Mn\n0.000000 0.752107 0.126266 Mn\n0.500000 0.504684 0.747344 Co\n0.000000 0.793172 0.616163 Co\n0.000000 0.206828 0.383837 Co\n0.500000 0.495316 0.252656 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.360274 0.933080 O\n0.000000 0.618326 0.804075 O\n0.500000 0.854170 0.679824 O\n0.000000 0.105245 0.567191 O\n0.500000 0.365117 0.429777 O\n0.000000 0.123893 0.057496 O\n0.500000 0.872081 0.182090 O\n0.000000 0.619200 0.304314 O\n0.500000 0.127919 0.817910 O\n0.000000 0.380800 0.695686 O\n0.500000 0.634883 0.570223 O\n0.000000 0.894755 0.432809 O\n0.500000 0.145830 0.320176 O\n0.000000 0.876107 0.942504 O\n0.500000 0.639726 0.066920 O\n0.000000 0.381674 0.195925 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1247608",
"created_at": "2022-09-04T14:42:18.428930Z",
"structure_string": "Ca8 Ti3 Mn5 O20\n1.0\n7.858627 0.002023 0.039726\n-0.000663 7.941472 0.005951\n0.047227 -0.001245 8.047930\nCa Ti Mn O\n8 3 5 20\ndirect\n0.247582 0.277610 0.257185 Ca\n0.218936 0.304706 0.706480 Ca\n0.234748 0.733509 0.284682 Ca\n0.252702 0.714293 0.830056 Ca\n0.733923 0.254656 0.260129 Ca\n0.702241 0.298621 0.704212 Ca\n0.755474 0.749756 0.309651 Ca\n0.766295 0.698819 0.784847 Ca\n0.001396 0.012303 0.969002 Ti\n0.992656 0.006597 0.522813 Ti\n0.551374 0.994658 0.983331 Ti\n0.990636 0.477666 0.019585 Mn\n0.985158 0.512074 0.506474 Mn\n0.493005 0.016839 0.495521 Mn\n0.489969 0.484702 0.005793 Mn\n0.483475 0.525718 0.505881 Mn\n0.994107 0.932336 0.753642 O\n0.927664 0.475949 0.251750 O\n0.027273 0.548779 0.785685 O\n0.780732 0.974753 0.055016 O\n0.540104 0.041500 0.762700 O\n0.438619 0.487214 0.759163 O\n0.164152 0.888475 0.055908 O\n0.216017 0.054683 0.449340 O\n0.239950 0.522517 0.074447 O\n0.245143 0.485721 0.461197 O\n0.774677 0.016880 0.418209 O\n0.744344 0.458546 0.964847 O\n0.725628 0.555386 0.549939 O\n0.068345 0.225663 0.990941 O\n0.961578 0.246144 0.582197 O\n0.003639 0.777527 0.452183 O\n0.482660 0.182058 0.101718 O\n0.525279 0.280212 0.460595 O\n0.508479 0.768833 0.999569 O\n0.482041 0.764298 0.425312 O\n",
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"formula_full": "Ca8 Ti3 Mn5 O20",
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{
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{
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{
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{
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{
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"structure_string": "Mg4 Te4 Br24 O24\n1.0\n10.983467 0.000000 0.000000\n-0.231066 11.054601 0.000000\n-0.040660 -0.174493 11.144681\nMg Te Br O\n4 4 24 24\ndirect\n0.000139 0.000759 0.501893 Mg\n0.995222 0.497603 0.999436 Mg\n0.495589 0.992551 0.985711 Mg\n0.500036 0.498361 0.499190 Mg\n0.490852 0.505666 0.986025 Te\n0.503812 0.999657 0.503958 Te\n0.999265 0.497564 0.497315 Te\n0.995703 0.001405 0.997824 Te\n0.525701 0.731140 0.147202 Br\n0.474365 0.219532 0.353410 Br\n0.974619 0.274359 0.650113 Br\n0.024775 0.773723 0.855442 Br\n0.142764 0.532799 0.725590 Br\n0.356964 0.466299 0.223859 Br\n0.664424 0.947640 0.306873 Br\n0.843142 0.028115 0.772680 Br\n0.728699 0.156868 0.536205 Br\n0.221561 0.353228 0.461412 Br\n0.267903 0.651904 0.973140 Br\n0.770109 0.851326 0.030501 Br\n0.410510 0.343757 0.841520 Br\n0.529842 0.774622 0.644508 Br\n0.029392 0.725519 0.351314 Br\n0.963868 0.225409 0.140215 Br\n0.846060 0.467822 0.267764 Br\n0.654813 0.534449 0.770918 Br\n0.359755 0.048759 0.722275 Br\n0.144701 0.974618 0.229257 Br\n0.272006 0.855079 0.471404 Br\n0.779519 0.645766 0.530214 Br\n0.712139 0.334136 0.013862 Br\n0.228639 0.144120 0.974825 Br\n0.436215 0.653498 0.593744 O\n0.625331 0.109414 0.918473 O\n0.059219 0.343830 0.090252 O\n0.937310 0.842438 0.404997 O\n0.594102 0.439662 0.657213 O\n0.899648 0.560500 0.151688 O\n0.090405 0.065774 0.347258 O\n0.396665 0.943712 0.833697 O\n0.657253 0.593394 0.440397 O\n0.153730 0.906764 0.563208 O\n0.355192 0.096085 0.057329 O\n0.835877 0.396714 0.936209 O\n0.564564 0.342176 0.406475 O\n0.442507 0.855731 0.095732 O\n0.933570 0.653297 0.907538 O\n0.065620 0.157178 0.596437 O\n0.410586 0.559823 0.342722 O\n0.088912 0.441196 0.841651 O\n0.906734 0.939970 0.657210 O\n0.648492 0.053847 0.195153 O\n0.340835 0.403738 0.555944 O\n0.843239 0.096925 0.445163 O\n0.655081 0.897175 0.931825 O\n0.152027 0.592603 0.063837 O\n",
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}