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{
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{
"id": "mp-1247621",
"created_at": "2022-09-04T14:44:55.908779Z",
"structure_string": "Sr4 Ca12 Mn16 O48\n1.0\n-0.001541 -0.000169 5.383488\n10.869443 0.003530 -0.003124\n0.004930 15.279685 -0.000480\nSr Ca Mn O\n4 12 16 48\ndirect\n0.995593 0.013659 0.124001 Sr\n0.004407 0.486340 0.375999 Sr\n0.492261 0.233962 0.376381 Sr\n0.507739 0.266038 0.123619 Sr\n0.990740 0.022220 0.625553 Ca\n0.990709 0.522050 0.124606 Ca\n0.991445 0.522554 0.625509 Ca\n0.009260 0.477779 0.874447 Ca\n0.009291 0.977950 0.375394 Ca\n0.008555 0.977446 0.874491 Ca\n0.491111 0.226813 0.873980 Ca\n0.493197 0.730635 0.375043 Ca\n0.490870 0.728385 0.874926 Ca\n0.508889 0.273186 0.626020 Ca\n0.506803 0.769365 0.124957 Ca\n0.509130 0.771615 0.625074 Ca\n0.502658 0.997857 0.996768 Mn\n0.499404 0.998864 0.501684 Mn\n0.500596 0.501136 0.998316 Mn\n0.497342 0.502143 0.503232 Mn\n0.998972 0.251122 0.997099 Mn\n0.001028 0.248878 0.502901 Mn\n0.997552 0.747855 0.997993 Mn\n0.002448 0.752145 0.502007 Mn\n0.000000 0.250000 0.250000 Mn\n0.000000 0.250000 0.750000 Mn\n0.000000 0.750000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.502963 0.997435 0.252103 Mn\n0.499343 0.999485 0.749356 Mn\n0.497037 0.502565 0.247897 Mn\n0.500657 0.500515 0.750644 Mn\n0.213181 0.103339 0.267803 O\n0.205949 0.103948 0.770487 O\n0.215393 0.611069 0.265417 O\n0.206218 0.604112 0.770499 O\n0.786819 0.396661 0.232196 O\n0.794051 0.396051 0.729512 O\n0.784607 0.888931 0.234582 O\n0.793782 0.895888 0.729500 O\n0.716013 0.140740 0.236261 O\n0.705663 0.145855 0.729685 O\n0.712511 0.644332 0.230256 O\n0.706444 0.646108 0.729326 O\n0.283987 0.359260 0.263738 O\n0.294337 0.354144 0.770314 O\n0.287489 0.855668 0.269743 O\n0.293556 0.853892 0.770673 O\n0.286456 0.356987 0.488862 O\n0.291830 0.356499 0.977320 O\n0.292572 0.854461 0.480167 O\n0.288437 0.855239 0.979408 O\n0.713544 0.143013 0.011137 O\n0.708170 0.143500 0.522679 O\n0.707428 0.645539 0.019832 O\n0.711563 0.644760 0.520591 O\n0.795001 0.399222 0.016531 O\n0.786360 0.393406 0.521597 O\n0.784287 0.889780 0.014061 O\n0.793885 0.894914 0.521586 O\n0.204999 0.100778 0.483468 O\n0.213640 0.106593 0.978402 O\n0.215713 0.610219 0.485938 O\n0.206115 0.605086 0.978413 O\n0.576965 0.000904 0.377137 O\n0.577970 0.008777 0.872754 O\n0.551739 0.509400 0.375698 O\n0.579384 0.511695 0.874398 O\n0.423035 0.499095 0.122863 O\n0.422030 0.491223 0.627246 O\n0.448261 0.990599 0.124302 O\n0.420616 0.988304 0.625602 O\n0.054791 0.246277 0.123418 O\n0.078643 0.238522 0.626646 O\n0.073766 0.743853 0.123768 O\n0.078635 0.740952 0.626236 O\n0.945209 0.253722 0.376582 O\n0.921357 0.261478 0.873354 O\n0.926234 0.756146 0.376232 O\n0.921365 0.759048 0.873764 O\n",
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"formula_full": "Sr4 Ca12 Mn16 O48",
"formula_reduced": "SrCa3Mn4O12",
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"energy": -613.26077689,
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:44:57.189751Z",
"structure_string": "Ba2 N12\n1.0\n4.442183 0.000000 0.000000\n0.000000 5.527773 0.000000\n0.000000 1.544728 9.684097\nBa N\n2 12\ndirect\n0.750000 0.170645 0.781228 Ba\n0.250000 0.829355 0.218772 Ba\n0.750000 0.708090 0.661893 N\n0.250000 0.291910 0.338107 N\n0.250000 0.859138 0.903747 N\n0.750000 0.140862 0.096253 N\n0.250000 0.648952 0.889997 N\n0.750000 0.351048 0.110003 N\n0.250000 0.440156 0.878458 N\n0.750000 0.559844 0.121542 N\n0.250000 0.221153 0.583149 N\n0.750000 0.778847 0.416851 N\n0.250000 0.256451 0.460544 N\n0.750000 0.743549 0.539456 N\n",
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"formula_full": "Ba2 N12",
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{
"id": "mp-17730",
"created_at": "2022-09-04T14:44:55.199826Z",
"structure_string": "K8 Sn4 O12\n1.0\n5.842665 0.000000 0.000000\n0.000000 7.135220 0.000000\n0.000000 0.000000 10.544657\nK Sn O\n8 4 12\ndirect\n0.235625 0.885060 0.911895 K\n0.764375 0.114940 0.088105 K\n0.235625 0.885060 0.588105 K\n0.735625 0.614940 0.911895 K\n0.264375 0.385060 0.088105 K\n0.764375 0.114940 0.411895 K\n0.735625 0.614940 0.588105 K\n0.264375 0.385060 0.411895 K\n0.727306 0.659912 0.250000 Sn\n0.227306 0.840088 0.250000 Sn\n0.772694 0.159912 0.750000 Sn\n0.272694 0.340088 0.750000 Sn\n0.989088 0.724355 0.121036 O\n0.489088 0.775645 0.378964 O\n0.510912 0.224355 0.878964 O\n0.010912 0.275645 0.621036 O\n0.010912 0.275645 0.878964 O\n0.510912 0.224355 0.621036 O\n0.489088 0.775645 0.121036 O\n0.989088 0.724355 0.378964 O\n0.347403 0.607511 0.750000 O\n0.652597 0.392489 0.250000 O\n0.152597 0.107511 0.250000 O\n0.847403 0.892489 0.750000 O\n",
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{
"id": "mp-1035739",
"created_at": "2022-09-04T14:44:55.475987Z",
"structure_string": "Hf1 Mg14 Zn1 O16\n1.0\n8.723001 0.000000 0.000000\n0.000000 8.723001 0.000000\n0.000000 0.000000 4.298934\nHf Mg Zn O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Hf\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.247067 0.500000 Mg\n0.000000 0.752933 0.500000 Mg\n0.500000 0.238769 0.500000 Mg\n0.500000 0.761231 0.500000 Mg\n0.247067 0.000000 0.500000 Mg\n0.238769 0.500000 0.500000 Mg\n0.752933 0.000000 0.500000 Mg\n0.761231 0.500000 0.500000 Mg\n0.240798 0.240798 0.000000 Mg\n0.240798 0.759202 0.000000 Mg\n0.759202 0.240798 -0.000000 Mg\n0.759202 0.759202 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.270415 0.000000 -0.000000 O\n0.254135 0.500000 -0.000000 O\n0.729585 0.000000 0.000000 O\n0.745865 0.500000 0.000000 O\n0.252519 0.252519 0.500000 O\n0.252519 0.747481 0.500000 O\n0.747481 0.252519 0.500000 O\n0.747481 0.747481 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.270415 -0.000000 O\n0.000000 0.729585 0.000000 O\n0.500000 0.254135 -0.000000 O\n0.500000 0.745865 0.000000 O\n",
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{
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"structure_string": "Ge16 S32\n1.0\n-5.637709 5.637709 9.598582\n5.637709 -5.637709 9.598582\n5.637709 5.637709 -9.598582\nGe S\n16 32\ndirect\n0.778409 0.311281 0.717539 Ge\n0.471591 0.689130 0.032872 Ge\n0.310870 0.343742 0.782461 Ge\n0.939130 0.221591 0.532872 Ge\n0.810870 0.028409 0.967128 Ge\n0.188719 0.721591 0.282461 Ge\n0.061281 0.843742 0.032872 Ge\n0.278409 0.560870 0.467128 Ge\n0.593742 0.060870 0.282461 Ge\n0.093742 0.811281 0.532872 Ge\n0.656258 0.438719 0.967128 Ge\n0.971591 0.938719 0.782461 Ge\n0.688719 0.406258 0.467128 Ge\n0.439130 0.906258 0.717539 Ge\n0.561281 0.528409 0.217539 Ge\n0.156258 0.189130 0.217539 Ge\n0.466018 0.265761 0.732836 S\n0.125000 0.667086 0.042086 S\n0.612239 0.112239 0.500000 S\n0.625000 0.082914 0.957914 S\n0.515761 0.216018 0.232836 S\n0.766818 0.967075 0.732836 S\n0.125000 0.167086 0.542086 S\n0.917086 0.875000 0.542086 S\n0.015761 0.782925 0.299742 S\n0.625000 0.582914 0.457914 S\n0.137761 0.137761 0.000000 S\n0.283982 0.984239 0.767164 S\n0.862239 0.862239 0.000000 S\n0.532925 0.733182 0.267164 S\n0.112239 0.612239 0.500000 S\n0.637761 0.637761 0.000000 S\n0.887761 0.387761 0.500000 S\n0.783982 0.016818 0.299742 S\n0.483182 0.716018 0.700258 S\n0.266818 0.533982 0.799742 S\n0.417086 0.875000 0.042086 S\n0.387761 0.887761 0.500000 S\n0.966018 0.233182 0.200258 S\n0.983182 0.282925 0.767164 S\n0.734239 0.467075 0.200258 S\n0.032925 0.765761 0.799742 S\n0.832914 0.375000 0.957914 S\n0.362239 0.362239 0.000000 S\n0.217075 0.516818 0.232836 S\n0.717075 0.484239 0.700258 S\n0.234239 0.033982 0.267164 S\n0.332914 0.375000 0.457914 S\n",
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{
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{
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