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{
"id": "mp-1177739",
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"structure_string": "Li3 V4 S8\n1.0\n0.000000 0.000000 -6.654138\n1.933383 6.588528 -3.327069\n5.772443 0.004510 -3.327069\nLi V S\n3 4 8\ndirect\n0.343038 0.432799 0.345433 Li\n0.878731 0.432799 0.345433 Li\n0.343299 0.431638 0.881765 Li\n0.003928 0.986075 0.006070 V\n0.947005 0.992468 0.533930 V\n0.526597 0.992468 0.533930 V\n0.527781 0.992775 0.951662 V\n0.271010 0.182851 0.275128 S\n0.760149 0.219218 0.260484 S\n0.728403 0.794736 0.241055 S\n0.235806 0.794736 0.241055 S\n0.255607 0.221347 0.763120 S\n0.759926 0.221347 0.763120 S\n0.236319 0.793421 0.733941 S\n0.749852 0.744571 0.755725 S\n",
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{
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"structure_string": "Li4 Fe3 O8\n1.0\n5.406440 -2.914299 0.000000\n5.406440 2.914299 0.000000\n3.835511 0.000000 4.797040\nLi Fe O\n4 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.640164 0.640164 0.640164 Li\n0.500000 0.500000 0.500000 Li\n0.359836 0.359836 0.359836 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.760667 0.760667 0.760667 O\n0.254629 0.254629 0.780858 O\n0.780858 0.254629 0.254629 O\n0.254629 0.780858 0.254629 O\n0.239333 0.239333 0.239333 O\n0.745371 0.745371 0.219142 O\n0.219142 0.745371 0.745371 O\n0.745371 0.219142 0.745371 O\n",
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"formula_full": "Li4 Fe3 O8",
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},
{
"id": "mp-1212440",
"created_at": "2022-09-04T14:39:07.873651Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
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{
"id": "mp-1080207",
"created_at": "2022-09-04T14:40:39.119714Z",
"structure_string": "Li6 Mn8 O16\n1.0\n2.858756 5.167945 0.000000\n-2.858756 5.167945 0.000000\n0.000000 0.854842 9.978614\nLi Mn O\n6 8 16\ndirect\n0.028873 0.496925 0.749836 Li\n0.971127 0.503075 0.250164 Li\n0.496925 0.028873 0.749836 Li\n0.503075 0.971127 0.250164 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.528277 0.528277 0.769136 Mn\n0.471723 0.471723 0.230864 Mn\n0.999379 0.999379 0.722356 Mn\n0.000621 0.000621 0.277644 Mn\n0.314036 0.314036 0.111667 O\n0.324957 0.324957 0.598873 O\n0.819324 0.819324 0.104934 O\n0.828576 0.828576 0.600040 O\n0.832206 0.316694 0.155533 O\n0.838780 0.357801 0.638904 O\n0.316694 0.832206 0.155533 O\n0.357801 0.838780 0.638904 O\n0.685964 0.685964 0.888333 O\n0.675043 0.675043 0.401127 O\n0.180676 0.180676 0.895066 O\n0.171424 0.171424 0.399960 O\n0.167794 0.683306 0.844467 O\n0.161220 0.642199 0.361096 O\n0.683306 0.167794 0.844467 O\n0.642199 0.161220 0.361096 O\n",
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"elements": [
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],
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"density": 4.151493214954324,
"density_atomic": 0.1017480427209573,
"volume": 294.845966543795,
"volume_molar": 5.918679710149946,
"formula_full": "Li6 Mn8 O16",
"formula_reduced": "Li3Mn4O8",
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"energy": -225.57759611,
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"updated_at": "2021-11-28T01:35:07.369000Z",
"spacegroup": 12
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{
"id": "mp-1366160",
"created_at": "2022-09-04T14:40:39.644616Z",
"structure_string": "Ca40 H15 N20\n1.0\n7.181309 0.000000 0.000000\n-3.585366 6.224239 0.000000\n-0.021231 -4.131284 29.346226\nCa H N\n40 15 20\ndirect\n0.312249 0.630353 0.053116 Ca\n0.407542 0.451319 0.142458 Ca\n0.767576 0.634133 0.051974 Ca\n0.312188 0.182226 0.052767 Ca\n0.513899 0.233641 0.252325 Ca\n0.882601 0.417788 0.147249 Ca\n0.798602 0.148708 0.057553 Ca\n0.435090 0.969726 0.146896 Ca\n0.606179 0.051336 0.342464 Ca\n0.965083 0.230805 0.252763 Ca\n0.885383 0.965731 0.148036 Ca\n0.516403 0.782232 0.252763 Ca\n0.713927 0.833729 0.452326 Ca\n0.083520 0.017781 0.347256 Ca\n0.993859 0.748687 0.257550 Ca\n0.634943 0.569222 0.347258 Ca\n0.165054 0.830774 0.452749 Ca\n0.806182 0.651337 0.542458 Ca\n0.086067 0.566271 0.347683 Ca\n0.716474 0.382211 0.452753 Ca\n0.913933 0.433729 0.652317 Ca\n0.283526 0.617789 0.547247 Ca\n0.834946 0.169226 0.547251 Ca\n0.193818 0.348663 0.457542 Ca\n0.006141 0.251313 0.742450 Ca\n0.365057 0.430778 0.652742 Ca\n0.286073 0.166271 0.547674 Ca\n0.916480 0.982219 0.652744 Ca\n0.114617 0.034269 0.851964 Ca\n0.483597 0.217768 0.747237 Ca\n0.393821 0.948664 0.657536 Ca\n0.034917 0.769195 0.747237 Ca\n0.201398 0.851292 0.942447 Ca\n0.564909 0.030274 0.853104 Ca\n0.486101 0.766359 0.747675 Ca\n0.117399 0.582212 0.852751 Ca\n0.687812 0.817774 0.947233 Ca\n0.592458 0.548681 0.857542 Ca\n0.232424 0.365867 0.948026 Ca\n0.687751 0.369647 0.946884 Ca\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.199915 0.100019 0.200000 H\n0.400005 0.700006 0.399996 H\n0.700003 0.600046 0.200001 H\n0.099148 0.800007 0.099994 H\n0.300008 0.400008 0.299991 H\n0.599995 0.299994 0.600004 H\n0.899998 0.199999 0.399996 H\n0.900852 0.199993 0.900006 H\n0.800085 0.899981 0.800000 H\n0.699992 0.599992 0.700009 H\n0.100002 0.800001 0.600004 H\n0.500000 0.000000 0.500000 H\n0.299997 0.399954 0.799999 H\n0.500000 0.500000 0.000000 N\n0.099869 0.299767 0.100143 N\n0.600241 0.300231 0.099842 N\n0.800007 0.400010 0.299988 N\n0.700151 0.100008 0.199993 N\n0.300018 0.900002 0.299990 N\n0.800000 0.899997 0.299991 N\n0.600316 0.800012 0.099990 N\n0.000000 0.000000 0.500000 N\n0.900005 0.700001 0.399993 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.199993 0.599990 0.700012 N\n0.699982 0.099998 0.700010 N\n0.099995 0.299999 0.600007 N\n0.200000 0.100003 0.700009 N\n0.299849 0.899992 0.800007 N\n0.900131 0.700233 0.899857 N\n0.399759 0.699769 0.900158 N\n0.399684 0.199988 0.900010 N\n",
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{
"id": "mp-764850",
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"structure_string": "Li3 Ni4 O8\n1.0\n5.583430 0.000000 0.000000\n-0.144639 5.672179 0.000000\n-2.711399 -2.774634 4.199961\nLi Ni O\n3 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.764751 0.284365 0.047768 O\n0.757012 0.725439 0.507606 O\n0.287344 0.289332 0.056117 O\n0.258438 0.722346 0.499378 O\n0.741562 0.277654 0.500622 O\n0.712656 0.710668 0.943883 O\n0.242988 0.274561 0.492394 O\n0.235249 0.715635 0.952232 O\n",
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"formula_full": "Li3 Ni4 O8",
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{
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"structure_string": "Ce4 Zn3 Sb8\n1.0\n4.462051 0.000000 0.000000\n0.000000 4.462051 0.000000\n0.000000 0.000000 19.964593\nCe Zn Sb\n4 3 8\ndirect\n0.500000 0.000000 0.124774 Ce\n0.500000 0.000000 0.629419 Ce\n0.000000 0.500000 0.370581 Ce\n0.000000 0.500000 0.875226 Ce\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.411476 Sb\n0.500000 0.000000 0.920198 Sb\n0.000000 0.500000 0.079802 Sb\n0.000000 0.500000 0.588524 Sb\n0.000000 0.000000 0.248697 Sb\n0.000000 0.000000 0.751303 Sb\n0.500000 0.500000 0.248366 Sb\n0.500000 0.500000 0.751634 Sb\n",
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"spacegroup": 115
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{
"id": "mp-759246",
"created_at": "2022-09-04T14:39:21.118654Z",
"structure_string": "Li3 Co4 O8\n1.0\n4.922895 1.595556 -2.625688\n1.562117 -5.463974 0.066046\n-0.228868 2.968962 -5.061372\nLi Co O\n3 4 8\ndirect\n0.997384 0.501866 0.004013 Li\n0.498611 0.002380 0.004202 Li\n0.491013 0.509321 0.517916 Li\n0.999476 0.000630 0.501075 Co\n0.997739 0.002123 0.002887 Co\n0.999059 0.500897 0.501817 Co\n0.499416 0.500825 0.003248 Co\n0.211269 0.262996 0.502568 O\n0.211862 0.270272 0.055424 O\n0.221947 0.760014 0.508766 O\n0.221802 0.776724 0.049978 O\n0.778224 0.223378 0.949807 O\n0.776187 0.241796 0.494713 O\n0.786108 0.731765 0.948231 O\n0.786989 0.738836 0.500827 O\n",
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{
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"structure_string": "Li4 Cr3 O8\n1.0\n5.382903 -1.528809 2.465767\n9.219228 5.553164 -0.023104\n9.222967 2.538122 4.937664\nLi Cr O\n4 3 8\ndirect\n0.000507 0.000149 0.999746 Li\n0.357464 0.356513 0.000018 Li\n0.500458 0.499095 0.000205 Li\n0.643490 0.642291 0.999951 Li\n0.501399 0.999997 0.999054 Cr\n0.498949 0.499054 0.501176 Cr\n0.500679 0.998881 0.500662 Cr\n0.236080 0.234863 0.999926 O\n0.216461 0.743573 0.999819 O\n0.216713 0.215241 0.527931 O\n0.273496 0.743852 0.471046 O\n0.764956 0.763771 0.000373 O\n0.784846 0.255285 0.000238 O\n0.785197 0.783760 0.471515 O\n0.728486 0.255605 0.528131 O\n",
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{
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{
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{
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"structure_string": "Er6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.508407\n-4.389520 -7.602872 0.000000\n-4.389520 7.602872 0.000000\nEr Co Sn\n6 16 8\ndirect\n0.785035 0.475333 0.950666 Er\n0.785035 0.475333 0.524667 Er\n0.285035 0.524667 0.049334 Er\n0.785035 0.049334 0.524667 Er\n0.285035 0.524667 0.475333 Er\n0.285035 0.950666 0.475333 Er\n0.628781 0.666667 0.333333 Co\n0.128781 0.333333 0.666667 Co\n0.754551 0.099451 0.198903 Co\n0.754551 0.099451 0.900549 Co\n0.254551 0.900549 0.801097 Co\n0.754551 0.801097 0.900549 Co\n0.254551 0.900549 0.099451 Co\n0.254551 0.198903 0.099451 Co\n0.941478 0.839182 0.678364 Co\n0.941478 0.839182 0.160818 Co\n0.441478 0.160818 0.321636 Co\n0.941478 0.321636 0.160818 Co\n0.441478 0.160818 0.839182 Co\n0.441478 0.678364 0.839182 Co\n0.997164 0.000000 0.000000 Co\n0.497164 0.000000 0.000000 Co\n0.978796 0.666667 0.333333 Sn\n0.478796 0.333333 0.666667 Sn\n0.572388 0.828914 0.657827 Sn\n0.572388 0.828914 0.171086 Sn\n0.072388 0.171086 0.342173 Sn\n0.572388 0.342173 0.171086 Sn\n0.072388 0.171086 0.828914 Sn\n0.072388 0.657827 0.828914 Sn\n",
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}