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{
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{
"id": "mp-17878",
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"structure_string": "Ba4 Ho8 Cu4 O20\n1.0\n5.688499 0.000000 0.000000\n0.000000 7.204747 0.000000\n0.000000 0.000000 12.219244\nBa Ho Cu O\n4 8 4 20\ndirect\n0.750000 0.068889 0.095782 Ba\n0.750000 0.431111 0.595782 Ba\n0.250000 0.568889 0.404218 Ba\n0.250000 0.931111 0.904218 Ba\n0.250000 0.396917 0.073902 Ho\n0.750000 0.613479 0.212991 Ho\n0.750000 0.886521 0.712991 Ho\n0.250000 0.113479 0.287009 Ho\n0.750000 0.603083 0.926098 Ho\n0.750000 0.896917 0.426098 Ho\n0.250000 0.103083 0.573902 Ho\n0.250000 0.386521 0.787009 Ho\n0.250000 0.782264 0.160636 Cu\n0.750000 0.217736 0.839364 Cu\n0.750000 0.282264 0.339364 Cu\n0.250000 0.717736 0.660636 Cu\n0.250000 0.414640 0.600183 O\n0.750000 0.585360 0.399817 O\n0.750000 0.914640 0.899817 O\n0.250000 0.085360 0.100183 O\n0.003119 0.856411 0.271913 O\n0.503119 0.143589 0.728087 O\n0.996881 0.356411 0.228087 O\n0.496881 0.643589 0.771913 O\n0.996881 0.143589 0.728087 O\n0.496881 0.856411 0.271913 O\n0.003119 0.643589 0.771913 O\n0.503119 0.356411 0.228087 O\n0.494926 0.660912 0.068057 O\n0.994926 0.339088 0.931943 O\n0.505074 0.160912 0.431943 O\n0.005074 0.839088 0.568057 O\n0.994926 0.160912 0.431943 O\n0.494926 0.839088 0.568057 O\n0.005074 0.660912 0.068057 O\n0.505074 0.339088 0.931943 O\n",
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"spacegroup": 62
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{
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"structure_string": "Fe23 O32\n1.0\n8.418572 0.000000 0.000000\n-0.025282 8.450244 0.000000\n-0.009921 -0.059507 8.461089\nFe O\n23 32\ndirect\n0.507487 0.002375 0.503213 Fe\n0.870956 0.125224 0.369347 Fe\n0.121596 0.123851 0.624457 Fe\n0.383038 0.128854 0.882440 Fe\n0.240486 0.251858 0.248627 Fe\n0.748405 0.247435 0.751780 Fe\n0.872417 0.373140 0.124418 Fe\n0.124221 0.375726 0.876024 Fe\n0.624660 0.365587 0.366386 Fe\n0.379081 0.375979 0.625308 Fe\n0.001962 0.494601 0.495709 Fe\n0.506780 0.503160 0.002226 Fe\n0.123208 0.624747 0.125059 Fe\n0.876011 0.624096 0.874720 Fe\n0.376962 0.625729 0.372054 Fe\n0.627311 0.625114 0.624800 Fe\n0.748712 0.751096 0.244453 Fe\n0.249255 0.750483 0.751773 Fe\n0.122519 0.874857 0.372488 Fe\n0.872952 0.873226 0.623438 Fe\n0.379266 0.882891 0.128529 Fe\n0.626906 0.877182 0.879427 Fe\n0.998263 0.002068 0.008540 Fe\n0.111062 0.119707 0.383799 O\n0.354502 0.113249 0.115573 O\n0.614429 0.105752 0.864374 O\n0.131221 0.127870 0.864591 O\n0.884673 0.127815 0.608367 O\n0.891336 0.144782 0.142841 O\n0.644289 0.128923 0.387257 O\n0.364075 0.136567 0.630571 O\n0.871255 0.363073 0.361007 O\n0.135932 0.367692 0.630206 O\n0.373725 0.368586 0.867189 O\n0.376706 0.380548 0.382731 O\n0.645163 0.389181 0.126264 O\n0.110971 0.391097 0.120636 O\n0.876454 0.382664 0.889066 O\n0.614921 0.377980 0.627177 O\n0.889185 0.610981 0.119572 O\n0.612331 0.623813 0.377075 O\n0.368611 0.614344 0.614433 O\n0.882615 0.619876 0.637459 O\n0.117386 0.623342 0.889730 O\n0.131098 0.628563 0.358338 O\n0.358654 0.631181 0.131489 O\n0.635730 0.640825 0.872442 O\n0.133673 0.857872 0.126585 O\n0.863605 0.866888 0.881899 O\n0.627637 0.871933 0.644261 O\n0.612438 0.860687 0.104828 O\n0.374089 0.868004 0.366714 O\n0.876745 0.889535 0.370287 O\n0.120916 0.881404 0.620716 O\n0.387115 0.880986 0.882308 O\n",
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"elements": [
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"formula_full": "Fe23 O32",
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"spacegroup": 1
},
{
"id": "mp-1029943",
"created_at": "2022-09-04T14:39:46.801203Z",
"structure_string": "Ca6 Ga2 N6\n1.0\n3.603419 -6.241306 0.000000\n3.603419 6.241306 0.000000\n0.000000 0.000000 5.086543\nCa Ga N\n6 2 6\ndirect\n0.931228 0.648835 0.250000 Ca\n0.717607 0.068772 0.250000 Ca\n0.351165 0.282393 0.250000 Ca\n0.068772 0.351165 0.750000 Ca\n0.282393 0.931228 0.750000 Ca\n0.648835 0.717607 0.750000 Ca\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.917512 0.611588 0.750000 N\n0.694076 0.082488 0.750000 N\n0.388412 0.305924 0.750000 N\n0.082488 0.388412 0.250000 N\n0.305924 0.917512 0.250000 N\n0.611588 0.694076 0.250000 N\n",
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"elements": [
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],
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"density": 3.367295672562143,
"density_atomic": 0.061190651876418374,
"volume": 228.7931174237958,
"volume_molar": 9.841602557466478,
"formula_full": "Ca6 Ga2 N6",
"formula_reduced": "Ca3GaN3",
"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:34:38.531000Z",
"spacegroup": 176
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{
"id": "mp-1196171",
"created_at": "2022-09-04T14:39:46.820516Z",
"structure_string": "Li8 Sc8 H16 Se16 O56\n1.0\n5.608259 0.000000 0.000000\n0.000000 16.043681 0.000000\n0.000000 7.845050 15.722274\nLi Sc H Se O\n8 8 16 16 56\ndirect\n0.692642 0.174140 0.782807 Li\n0.692642 0.325860 0.217193 Li\n0.307358 0.825860 0.217193 Li\n0.307358 0.674140 0.782807 Li\n0.815110 0.550118 0.812135 Li\n0.815110 0.949882 0.187865 Li\n0.184890 0.449882 0.187865 Li\n0.184890 0.050118 0.812135 Li\n0.565975 0.250000 0.500000 Sc\n0.434025 0.750000 0.500000 Sc\n0.001194 0.372208 0.756269 Sc\n0.001194 0.127792 0.243731 Sc\n0.998806 0.627792 0.243731 Sc\n0.998806 0.872208 0.756269 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.072126 0.655999 0.676075 H\n0.072126 0.844001 0.323925 H\n0.927874 0.344001 0.323925 H\n0.927874 0.155999 0.676075 H\n0.912572 0.713252 0.710095 H\n0.912572 0.786748 0.289905 H\n0.087428 0.286748 0.289905 H\n0.087428 0.213252 0.710095 H\n0.420017 0.541570 0.754152 H\n0.420017 0.958430 0.245848 H\n0.579983 0.458430 0.245848 H\n0.579983 0.041570 0.754152 H\n0.569670 0.623947 0.685519 H\n0.569670 0.876053 0.314481 H\n0.430330 0.376053 0.314481 H\n0.430330 0.123947 0.685519 H\n0.499526 0.368158 0.641402 Se\n0.499526 0.131842 0.358598 Se\n0.500474 0.631842 0.358598 Se\n0.500474 0.868158 0.641402 Se\n0.933880 0.598704 0.560291 Se\n0.933880 0.901296 0.439709 Se\n0.066120 0.401296 0.439709 Se\n0.066120 0.098704 0.560291 Se\n0.997965 0.133854 0.941613 Se\n0.997965 0.366146 0.058387 Se\n0.002035 0.866146 0.058387 Se\n0.002035 0.633854 0.941613 Se\n0.505673 0.364880 0.874199 Se\n0.505673 0.135120 0.125801 Se\n0.494327 0.635120 0.125801 Se\n0.494327 0.864880 0.874199 Se\n0.561663 0.307626 0.585005 O\n0.561663 0.192374 0.414995 O\n0.438337 0.692374 0.414995 O\n0.438337 0.807626 0.585005 O\n0.689404 0.652226 0.578808 O\n0.689404 0.847774 0.421192 O\n0.310596 0.347774 0.421192 O\n0.310596 0.152226 0.578808 O\n0.163592 0.657974 0.579850 O\n0.163592 0.842026 0.420150 O\n0.836408 0.342026 0.420150 O\n0.836408 0.157974 0.579850 O\n0.939329 0.496249 0.651881 O\n0.939329 0.003751 0.348119 O\n0.060671 0.503751 0.348119 O\n0.060671 0.996249 0.651881 O\n0.048679 0.241370 0.859889 O\n0.048679 0.258630 0.140111 O\n0.951321 0.758630 0.140111 O\n0.951321 0.741370 0.859889 O\n0.305248 0.427147 0.792653 O\n0.305248 0.072853 0.207347 O\n0.694752 0.572853 0.207347 O\n0.694752 0.927147 0.792653 O\n0.225198 0.323264 0.685491 O\n0.225198 0.176736 0.314509 O\n0.774802 0.676736 0.314509 O\n0.774802 0.823264 0.685491 O\n0.687966 0.312810 0.728718 O\n0.687966 0.187190 0.271282 O\n0.312034 0.687190 0.271282 O\n0.312034 0.812810 0.728718 O\n0.776024 0.416902 0.830764 O\n0.776024 0.083098 0.169236 O\n0.223976 0.583098 0.169236 O\n0.223976 0.916902 0.830764 O\n0.454760 0.413423 0.941887 O\n0.454760 0.086577 0.058113 O\n0.545240 0.586577 0.058113 O\n0.545240 0.913423 0.941887 O\n0.201200 0.064269 0.920079 O\n0.201200 0.435731 0.079921 O\n0.798800 0.935731 0.079921 O\n0.798800 0.564269 0.920079 O\n0.735692 0.102867 0.908330 O\n0.735692 0.397133 0.091670 O\n0.264308 0.897133 0.091670 O\n0.264308 0.602867 0.908330 O\n0.010106 0.655682 0.729392 O\n0.010106 0.844318 0.270608 O\n0.989894 0.344318 0.270608 O\n0.989894 0.155682 0.729392 O\n0.510909 0.598792 0.744772 O\n0.510909 0.901208 0.255228 O\n0.489091 0.401208 0.255228 O\n0.489091 0.098792 0.744772 O\n",
"nsites": 104,
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"elements": [
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],
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"formula_full": "Li8 Sc8 H16 Se16 O56",
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"spacegroup": 13
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{
"id": "mp-1284090",
"created_at": "2022-09-04T14:39:46.845185Z",
"structure_string": "Na2 Ni10 O12\n1.0\n4.513773 -2.590973 0.043969\n0.014227 5.204483 0.005600\n-1.575537 -0.860374 9.798994\nNa Ni O\n2 10 12\ndirect\n0.423672 0.088348 0.250070 Na\n0.911661 0.576336 0.749934 Na\n0.167079 0.832912 0.500001 Ni\n0.502058 0.498000 0.500031 Ni\n0.331363 0.668491 0.000004 Ni\n0.751799 0.753971 0.251077 Ni\n0.245992 0.248192 0.748920 Ni\n0.664146 0.335884 0.999994 Ni\n0.002165 0.997901 0.999988 Ni\n0.831271 0.168737 0.499963 Ni\n0.088989 0.416632 0.251083 Ni\n0.583288 0.910974 0.748940 Ni\n0.822935 0.487348 0.381751 O\n0.296906 0.977955 0.887654 O\n0.022059 0.703126 0.112342 O\n0.512655 0.177056 0.618251 O\n0.380224 0.404877 0.122450 O\n0.872971 0.891538 0.620737 O\n0.460402 0.771890 0.378186 O\n0.954162 0.257543 0.883798 O\n0.742510 0.045857 0.116194 O\n0.228146 0.539593 0.621795 O\n0.108455 0.127043 0.379275 O\n0.595090 0.619794 0.877563 O\n",
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],
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"formula_full": "Na2 Ni10 O12",
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{
"id": "mp-1017291",
"created_at": "2022-09-04T14:39:46.855935Z",
"structure_string": "Na2 Mg12 Cd2\n1.0\n5.242887 0.000000 0.000000\n0.000000 6.458439 0.000000\n0.000000 0.000000 11.105103\nNa Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.332553 Na\n0.000000 0.000000 0.832553 Na\n0.000000 0.251337 0.083171 Mg\n0.000000 0.748663 0.083171 Mg\n0.000000 0.500000 0.834252 Mg\n0.500000 0.252451 0.917068 Mg\n0.500000 0.747549 0.917068 Mg\n0.500000 0.500000 0.666869 Mg\n0.000000 0.751337 0.583171 Mg\n0.000000 0.248663 0.583171 Mg\n0.000000 0.000000 0.334252 Mg\n0.500000 0.752451 0.417068 Mg\n0.500000 0.247549 0.417068 Mg\n0.500000 0.000000 0.166869 Mg\n0.500000 0.500000 0.165848 Cd\n0.500000 0.000000 0.665848 Cd\n",
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{
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"structure_string": "Th4 Ge8 O8\n1.0\n-4.728476 4.728476 7.245359\n4.728476 -4.728476 7.245359\n4.728476 4.728476 -7.245359\nTh Ge O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.125000 0.250000 Th\n0.875000 0.625000 0.750000 Th\n0.875000 0.125000 0.250000 Th\n0.665229 0.382404 0.282824 Ge\n0.099580 0.382404 0.717176 Ge\n0.132404 0.349580 0.217176 Ge\n0.650420 0.867596 0.782824 Ge\n0.084771 0.867596 0.217176 Ge\n0.132404 0.915229 0.782824 Ge\n0.617596 0.900420 0.282824 Ge\n0.617596 0.334771 0.717176 Ge\n0.468499 0.268758 0.199741 O\n0.069016 0.268758 0.800259 O\n0.018758 0.319016 0.300259 O\n0.680984 0.981242 0.699741 O\n0.281501 0.981242 0.300259 O\n0.018758 0.718499 0.699741 O\n0.731242 0.930984 0.199741 O\n0.731242 0.531501 0.800259 O\n",
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{
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"structure_string": "Tb4 Pd4\n1.0\n4.685509 0.000000 0.000000\n0.000000 5.558540 0.000000\n0.000000 0.000000 6.963736\nTb Pd\n4 4\ndirect\n0.250000 0.360329 0.682157 Tb\n0.250000 0.139671 0.182157 Tb\n0.750000 0.639671 0.317843 Tb\n0.750000 0.860329 0.817843 Tb\n0.250000 0.849464 0.543831 Pd\n0.250000 0.650536 0.043831 Pd\n0.750000 0.150536 0.456169 Pd\n0.750000 0.349464 0.956169 Pd\n",
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"elements": [
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