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{
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{
"id": "mp-2628",
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{
"id": "mp-510635",
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"structure_string": "K2 Na4 Li2 Ti4 Fe4 Si16 O48\n1.0\n6.404942 8.293112 0.000000\n-6.404942 8.293112 0.000000\n0.000000 4.328299 9.125070\nK Na Li Ti Fe Si O\n2 4 2 4 4 16 48\ndirect\n0.584019 0.418172 0.254871 K\n0.418172 0.584019 0.754871 K\n0.534903 0.938247 0.311954 Na\n0.938247 0.534903 0.811954 Na\n0.463021 0.058922 0.710547 Na\n0.058922 0.463021 0.210547 Na\n0.061454 0.933076 0.265074 Li\n0.933076 0.061454 0.765074 Li\n0.330805 0.983207 0.110374 Ti\n0.983207 0.330805 0.610374 Ti\n0.860198 0.962153 0.122307 Ti\n0.962153 0.860198 0.622307 Ti\n0.656337 0.020967 0.907218 Fe\n0.020967 0.656337 0.407218 Fe\n0.147901 0.029420 0.892753 Fe\n0.029420 0.147901 0.392753 Fe\n0.448257 0.260249 0.066393 Si\n0.260249 0.448257 0.566393 Si\n0.548772 0.740601 0.947583 Si\n0.740601 0.548772 0.447583 Si\n0.248952 0.705162 0.088234 Si\n0.705162 0.248952 0.588234 Si\n0.754126 0.289508 0.921589 Si\n0.289508 0.754126 0.421589 Si\n0.756909 0.703450 0.116442 Si\n0.703450 0.756909 0.616442 Si\n0.248928 0.294454 0.895193 Si\n0.294454 0.248928 0.395193 Si\n0.958978 0.253854 0.084637 Si\n0.253854 0.958978 0.584637 Si\n0.040566 0.748866 0.922880 Si\n0.748866 0.040566 0.422880 Si\n0.992747 0.093040 0.077200 O\n0.093040 0.992747 0.577200 O\n0.992665 0.906404 0.935308 O\n0.906404 0.992665 0.435308 O\n0.222286 0.870801 0.075539 O\n0.870801 0.222286 0.575539 O\n0.787182 0.125529 0.938850 O\n0.125529 0.787182 0.438850 O\n0.728318 0.055248 0.264775 O\n0.055248 0.728318 0.764775 O\n0.279330 0.945215 0.736564 O\n0.945215 0.279330 0.236564 O\n0.197448 0.060436 0.229281 O\n0.060436 0.197448 0.729281 O\n0.826347 0.928836 0.747057 O\n0.928836 0.826347 0.247057 O\n0.722309 0.866404 0.106488 O\n0.866404 0.722309 0.606488 O\n0.290408 0.130858 0.914226 O\n0.130858 0.290408 0.414226 O\n0.921482 0.653308 0.044278 O\n0.653308 0.921482 0.544278 O\n0.082112 0.340095 0.956597 O\n0.340095 0.082112 0.456597 O\n0.475489 0.095842 0.084238 O\n0.095842 0.475489 0.584238 O\n0.510960 0.901428 0.939526 O\n0.901428 0.510960 0.439526 O\n0.670466 0.662459 0.031334 O\n0.662459 0.670466 0.531334 O\n0.328898 0.343017 0.981473 O\n0.343017 0.328898 0.481473 O\n0.392528 0.292116 0.226671 O\n0.292116 0.392528 0.726671 O\n0.607298 0.713144 0.784673 O\n0.713144 0.607298 0.284673 O\n0.387104 0.820697 0.257926 O\n0.820697 0.387104 0.757926 O\n0.606581 0.185819 0.745699 O\n0.185819 0.606581 0.245699 O\n0.417662 0.656768 0.027975 O\n0.656768 0.417662 0.527975 O\n0.585207 0.336063 0.980231 O\n0.336063 0.585207 0.480231 O\n0.818272 0.329953 0.030291 O\n0.329953 0.818272 0.530291 O\n0.184592 0.679997 0.968905 O\n0.679997 0.184592 0.468905 O\n",
"nsites": 80,
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"elements": [
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"density": 3.111141651106303,
"density_atomic": 0.0825260492343658,
"volume": 969.3908861771383,
"volume_molar": 7.297260460024831,
"formula_full": "K2 Na4 Li2 Ti4 Fe4 Si16 O48",
"formula_reduced": "KNa2LiTi2Fe2(SiO3)8",
"formula_anonymous": "ABC2D2E2F8G24",
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"spacegroup": 9
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{
"id": "mp-13069",
"created_at": "2022-09-04T14:39:18.079098Z",
"structure_string": "Er1 Al2 Ge2\n1.0\n2.142395 -3.710738 0.000000\n2.142395 3.710738 0.000000\n0.000000 0.000000 6.534801\nEr Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.351391 Al\n0.333333 0.666667 0.648609 Al\n0.666667 0.333333 0.744815 Ge\n0.333333 0.666667 0.255185 Ge\n",
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"density": 5.857379158667042,
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"formula_full": "Er1 Al2 Ge2",
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"updated_at": "2021-11-28T01:34:27.737000Z",
"spacegroup": 164
},
{
"id": "mp-31383",
"created_at": "2022-09-04T14:39:18.090648Z",
"structure_string": "Hf6 Co1 Bi2\n1.0\n3.937237 -6.819494 0.000000\n3.937237 6.819494 0.000000\n0.000000 0.000000 3.616625\nHf Co Bi\n6 1 2\ndirect\n0.612807 0.000000 0.500000 Hf\n0.387193 0.387193 0.500000 Hf\n0.000000 0.612807 0.500000 Hf\n0.234316 0.000000 0.000000 Hf\n0.765684 0.765684 0.000000 Hf\n0.000000 0.234316 0.000000 Hf\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n",
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],
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"density": 13.23415732812772,
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"volume": 194.21250281242268,
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"formula_full": "Hf6 Co1 Bi2",
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"formula_anonymous": "AB2C6",
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},
{
"id": "mp-557364",
"created_at": "2022-09-04T14:39:18.110535Z",
"structure_string": "Cd8 B16 F64\n1.0\n8.918437 0.000000 0.000000\n0.000000 9.289391 0.000000\n0.000000 0.000000 13.490340\nCd B F\n8 16 64\ndirect\n0.782245 0.532375 0.604332 Cd\n0.217755 0.967625 0.104332 Cd\n0.717755 0.032375 0.395668 Cd\n0.282245 0.467625 0.895668 Cd\n0.217755 0.467625 0.395668 Cd\n0.282245 0.967625 0.604332 Cd\n0.717755 0.532375 0.104332 Cd\n0.782245 0.032375 0.895668 Cd\n0.996949 0.721842 0.941845 B\n0.182113 0.605372 0.658258 B\n0.817887 0.394628 0.341742 B\n0.182113 0.105372 0.841742 B\n0.003051 0.278158 0.058155 B\n0.682113 0.894628 0.658258 B\n0.496949 0.278158 0.558155 B\n0.682113 0.394628 0.841742 B\n0.503051 0.721842 0.441845 B\n0.317887 0.105372 0.341742 B\n0.317887 0.605372 0.158258 B\n0.817887 0.894628 0.158258 B\n0.003051 0.778158 0.441845 B\n0.496949 0.778158 0.941845 B\n0.996949 0.221842 0.558155 B\n0.503051 0.221842 0.058155 B\n0.975024 0.413827 0.332124 F\n0.257539 0.510703 0.723981 F\n0.422133 0.625110 0.380546 F\n0.920944 0.644091 0.016135 F\n0.727740 0.423736 0.940148 F\n0.475024 0.586173 0.167876 F\n0.757539 0.989297 0.723981 F\n0.077867 0.625110 0.880546 F\n0.395200 0.698903 0.882254 F\n0.272260 0.076264 0.440148 F\n0.742461 0.489297 0.276019 F\n0.742461 0.989297 0.223981 F\n0.104800 0.198903 0.117746 F\n0.579056 0.644091 0.516135 F\n0.278776 0.249435 0.317202 F\n0.079056 0.855909 0.516135 F\n0.401627 0.820185 0.486702 F\n0.420944 0.855909 0.016135 F\n0.975024 0.913827 0.167876 F\n0.721224 0.250565 0.817202 F\n0.920944 0.144091 0.483865 F\n0.901627 0.179815 0.013298 F\n0.278776 0.749435 0.182798 F\n0.475024 0.086173 0.332124 F\n0.895200 0.301097 0.617746 F\n0.221224 0.249435 0.817202 F\n0.227740 0.576264 0.559852 F\n0.422133 0.125110 0.119454 F\n0.524976 0.413827 0.832124 F\n0.727740 0.923736 0.559852 F\n0.778776 0.250565 0.317202 F\n0.104800 0.698903 0.382254 F\n0.604800 0.801097 0.382254 F\n0.024976 0.086173 0.832124 F\n0.772260 0.423736 0.440148 F\n0.077867 0.125110 0.619454 F\n0.901627 0.679815 0.486702 F\n0.227740 0.076264 0.940148 F\n0.242461 0.010703 0.276019 F\n0.577867 0.874890 0.880546 F\n0.079056 0.355909 0.983865 F\n0.577867 0.374890 0.619454 F\n0.272260 0.576264 0.059852 F\n0.098373 0.320185 0.513298 F\n0.604800 0.301097 0.117746 F\n0.895200 0.801097 0.882254 F\n0.395200 0.198903 0.617746 F\n0.221224 0.749435 0.682798 F\n0.598373 0.679815 0.986702 F\n0.598373 0.179815 0.513298 F\n0.922133 0.374890 0.119454 F\n0.098373 0.820185 0.986702 F\n0.922133 0.874890 0.380546 F\n0.420944 0.355909 0.483865 F\n0.721224 0.750565 0.682798 F\n0.242461 0.510703 0.223981 F\n0.257539 0.010703 0.776019 F\n0.579056 0.144091 0.983865 F\n0.401627 0.320185 0.013298 F\n0.524976 0.913827 0.667876 F\n0.772260 0.923736 0.059852 F\n0.778776 0.750565 0.182798 F\n0.024976 0.586173 0.667876 F\n0.757539 0.489297 0.776019 F\n",
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"volume": 1117.6321528696426,
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"formula_full": "Cd8 B16 F64",
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{
"id": "mp-1184001",
"created_at": "2022-09-04T14:39:18.130526Z",
"structure_string": "Ga1 Cu3\n1.0\n-1.808396 1.808396 3.840026\n1.808396 -1.808396 3.840026\n1.808397 1.808396 -3.840026\nGa Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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"formula_full": "Ga1 Cu3",
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{
"id": "mp-1038704",
"created_at": "2022-09-04T14:39:18.138824Z",
"structure_string": "Sr1 Mg30 Cd1 O32\n1.0\n8.637331 0.000000 0.000000\n0.000000 8.637331 0.000000\n0.000000 0.000000 8.662955\nSr Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257730 0.252977 Mg\n0.000000 0.257730 0.747023 Mg\n0.000000 0.742270 0.252977 Mg\n0.000000 0.742270 0.747023 Mg\n0.500000 0.250681 0.250435 Mg\n0.500000 0.250681 0.749565 Mg\n0.500000 0.749319 0.250435 Mg\n0.500000 0.749319 0.749565 Mg\n0.257730 0.000000 0.252977 Mg\n0.257730 0.000000 0.747023 Mg\n0.250681 0.500000 0.250435 Mg\n0.250681 0.500000 0.749565 Mg\n0.742270 0.000000 0.252977 Mg\n0.742270 0.000000 0.747023 Mg\n0.749319 0.500000 0.250435 Mg\n0.749319 0.500000 0.749565 Mg\n0.255038 0.255038 0.000000 Mg\n0.252399 0.252399 0.500000 Mg\n0.255038 0.744962 0.000000 Mg\n0.252399 0.747602 0.500000 Mg\n0.744962 0.255038 0.000000 Mg\n0.747602 0.252399 0.500000 Mg\n0.744962 0.744962 0.000000 Mg\n0.747602 0.747602 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.270807 0.000000 0.000000 O\n0.267629 0.000000 0.500000 O\n0.254009 0.500000 0.000000 O\n0.252928 0.500000 0.500000 O\n0.729193 0.000000 0.000000 O\n0.732371 0.000000 0.500000 O\n0.745991 0.500000 0.000000 O\n0.747072 0.500000 0.500000 O\n0.249343 0.249343 0.249953 O\n0.249343 0.249343 0.750047 O\n0.249343 0.750657 0.249953 O\n0.249343 0.750657 0.750047 O\n0.750657 0.249343 0.249953 O\n0.750657 0.249343 0.750047 O\n0.750657 0.750657 0.249953 O\n0.750657 0.750657 0.750047 O\n0.000000 0.000000 0.257960 O\n0.000000 0.000000 0.742040 O\n0.000000 0.500000 0.251273 O\n0.000000 0.500000 0.748727 O\n0.500000 0.000000 0.251273 O\n0.500000 0.000000 0.748727 O\n0.500000 0.500000 0.250161 O\n0.500000 0.500000 0.749839 O\n0.000000 0.270807 0.000000 O\n0.000000 0.267629 0.500000 O\n0.000000 0.729193 0.000000 O\n0.000000 0.732371 0.500000 O\n0.500000 0.254009 0.000000 O\n0.500000 0.252928 0.500000 O\n0.500000 0.745991 0.000000 O\n0.500000 0.747072 0.500000 O\n",
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"elements": [
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},
{
"id": "mp-1026684",
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"structure_string": "Mg14 Si1 Mo1\n1.0\n6.198975 -0.000000 0.000000\n-3.099488 5.368470 0.000000\n0.000000 0.000000 10.008967\nMg Si Mo\n14 1 1\ndirect\n0.165504 0.832752 0.125000 Mg\n0.167774 0.833886 0.625000 Mg\n0.667248 0.334496 0.125000 Mg\n0.666114 0.332226 0.625000 Mg\n0.667248 0.832752 0.125000 Mg\n0.666114 0.833886 0.625000 Mg\n0.327021 0.172979 0.377867 Mg\n0.327021 0.172979 0.872133 Mg\n0.327021 0.654043 0.377867 Mg\n0.327021 0.654043 0.872133 Mg\n0.845957 0.172979 0.377867 Mg\n0.845957 0.172979 0.872133 Mg\n0.833333 0.666667 0.377470 Mg\n0.833333 0.666667 0.872530 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
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"formula_full": "Mg14 Si1 Mo1",
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