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{
"id": "mp-558263",
"created_at": "2022-09-04T14:39:08.197024Z",
"structure_string": "Y2 H48 C18 N12 Cl6 O6\n1.0\n7.342109 -7.068691 0.000000\n7.342109 7.068691 0.000000\n0.536653 0.000000 10.177670\nY H C N Cl O\n2 48 18 12 6 6\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.195114 0.855462 0.742210 H\n0.945400 0.509725 0.646811 H\n0.846561 0.339061 0.440185 H\n0.432393 0.925330 0.179637 H\n0.509725 0.646811 0.945400 H\n0.353189 0.054600 0.490275 H\n0.532929 0.780944 0.203126 H\n0.849411 0.868055 0.365357 H\n0.257790 0.804886 0.144538 H\n0.093325 0.404631 0.206122 H\n0.793878 0.906675 0.595369 H\n0.668559 0.789030 0.591180 H\n0.742210 0.195114 0.855462 H\n0.404631 0.206122 0.093325 H\n0.567607 0.074670 0.820363 H\n0.820363 0.567607 0.074670 H\n0.203126 0.532929 0.780944 H\n0.591180 0.668559 0.789030 H\n0.331441 0.210970 0.408820 H\n0.646811 0.945400 0.509725 H\n0.559815 0.153439 0.660939 H\n0.179637 0.432393 0.925330 H\n0.339061 0.440185 0.846561 H\n0.925330 0.179637 0.432393 H\n0.365357 0.849411 0.868055 H\n0.855462 0.742210 0.195114 H\n0.868055 0.365357 0.849411 H\n0.490275 0.353189 0.054600 H\n0.210970 0.408820 0.331441 H\n0.074670 0.820363 0.567607 H\n0.408820 0.331441 0.210970 H\n0.660939 0.559815 0.153439 H\n0.150589 0.131945 0.634643 H\n0.467071 0.219056 0.796874 H\n0.804886 0.144538 0.257790 H\n0.780944 0.203126 0.532929 H\n0.796874 0.467071 0.219056 H\n0.906675 0.595369 0.793878 H\n0.219056 0.796874 0.467071 H\n0.595369 0.793878 0.906675 H\n0.206122 0.093325 0.404631 H\n0.634643 0.150589 0.131945 H\n0.440185 0.846561 0.339061 H\n0.144538 0.257790 0.804886 H\n0.131945 0.634643 0.150589 H\n0.054600 0.490275 0.353189 H\n0.153439 0.660939 0.559815 H\n0.789030 0.591180 0.668559 H\n0.767030 0.560529 0.169841 C\n0.830159 0.232970 0.439471 C\n0.866297 0.534521 0.719545 C\n0.534521 0.719545 0.866297 C\n0.280455 0.133703 0.465479 C\n0.700922 0.362771 0.745976 C\n0.362771 0.745976 0.700922 C\n0.719545 0.866297 0.534521 C\n0.133703 0.465479 0.280455 C\n0.745976 0.700922 0.362771 C\n0.232970 0.439471 0.830159 C\n0.465479 0.280455 0.133703 C\n0.560529 0.169841 0.767030 C\n0.637229 0.254024 0.299078 C\n0.169841 0.767030 0.560529 C\n0.254024 0.299078 0.637229 C\n0.439471 0.830159 0.232970 C\n0.299078 0.637229 0.254024 C\n0.781824 0.812342 0.417100 N\n0.417100 0.781824 0.812342 N\n0.243633 0.800787 0.672828 N\n0.812342 0.417100 0.781824 N\n0.327172 0.756367 0.199213 N\n0.187658 0.582900 0.218176 N\n0.672828 0.243633 0.800787 N\n0.756367 0.199213 0.327172 N\n0.199213 0.327172 0.756367 N\n0.800787 0.672828 0.243633 N\n0.582900 0.218176 0.187658 N\n0.218176 0.187658 0.582900 N\n0.741677 0.979359 0.033935 Cl\n0.966065 0.258323 0.020641 Cl\n0.033935 0.741677 0.979359 Cl\n0.258323 0.020641 0.966065 Cl\n0.020641 0.966065 0.258323 Cl\n0.979359 0.033935 0.741677 Cl\n0.578585 0.334528 0.376439 O\n0.334528 0.376439 0.578585 O\n0.376439 0.578585 0.334528 O\n0.623561 0.421415 0.665472 O\n0.665472 0.623561 0.421415 O\n0.421415 0.665472 0.623561 O\n",
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],
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"density": 1.4448128036479473,
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"volume": 1056.4238223126235,
"volume_molar": 6.915144521938965,
"formula_full": "Y2 H48 C18 N12 Cl6 O6",
"formula_reduced": "YH24C9N6(ClO)3",
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"updated_at": "2021-11-28T01:34:27.337000Z",
"spacegroup": 148
},
{
"id": "mp-1244979",
"created_at": "2022-09-04T14:39:07.724361Z",
"structure_string": "Zn50 S50\n1.0\n12.934545 -0.668571 0.360232\n-0.634592 13.567367 0.190640\n0.352831 0.206638 13.523871\nZn S\n50 50\ndirect\n0.042096 0.156667 0.685894 Zn\n0.340588 0.571414 0.547719 Zn\n0.733340 0.082604 0.945421 Zn\n0.709237 0.452170 0.446832 Zn\n0.077658 0.831071 0.650901 Zn\n0.435015 0.030874 0.462479 Zn\n0.935991 0.553116 0.290010 Zn\n0.360046 0.960446 0.198502 Zn\n0.573310 0.524196 0.986524 Zn\n0.649474 0.888138 0.137141 Zn\n0.914220 0.314008 0.547543 Zn\n0.480583 0.956806 0.935282 Zn\n0.101862 0.923472 0.230215 Zn\n0.931041 0.295339 0.739933 Zn\n0.527500 0.885887 0.524531 Zn\n0.433623 0.720121 0.053368 Zn\n0.001264 0.806682 0.817499 Zn\n0.045062 0.062946 0.478030 Zn\n0.296321 0.177419 0.082877 Zn\n0.400061 0.571495 0.219512 Zn\n0.112389 0.264811 0.819953 Zn\n0.174545 0.032029 0.946054 Zn\n0.594981 0.216516 0.551615 Zn\n0.463858 0.821820 0.699534 Zn\n0.549303 0.569803 0.640435 Zn\n0.949184 0.567085 0.891690 Zn\n0.475478 0.111927 0.757695 Zn\n0.634948 0.515966 0.214258 Zn\n0.743896 0.184406 0.408202 Zn\n0.434533 0.268011 0.976700 Zn\n0.000203 0.800334 0.438497 Zn\n0.634323 0.932313 0.674628 Zn\n0.983344 0.139466 0.107264 Zn\n0.482601 0.204230 0.157144 Zn\n0.655977 0.292188 0.867015 Zn\n0.306336 0.700294 0.874209 Zn\n0.811169 0.931484 0.303426 Zn\n0.228229 0.332559 0.554206 Zn\n0.254693 0.562889 0.765569 Zn\n0.845936 0.344258 0.245632 Zn\n0.749062 0.621535 0.825817 Zn\n0.583861 0.980193 0.347770 Zn\n0.475435 0.426500 0.423436 Zn\n0.130895 0.710546 0.508404 Zn\n0.225921 0.501848 0.287217 Zn\n0.048401 0.433812 0.115134 Zn\n0.943229 0.974248 0.049456 Zn\n0.830991 0.401809 0.023597 Zn\n0.041862 0.441061 0.626875 Zn\n0.811996 0.994500 0.630386 Zn\n0.477391 0.889947 0.088479 S\n0.488705 0.272372 0.815760 S\n0.251498 0.948694 0.441032 S\n0.637827 0.200244 0.043934 S\n0.327008 0.313529 0.410807 S\n0.220542 0.017654 0.119166 S\n0.005197 0.814793 0.132858 S\n0.714382 0.454823 0.911942 S\n0.796907 0.209301 0.828985 S\n0.957139 0.563602 0.708366 S\n0.027244 0.955502 0.894415 S\n0.504937 0.740652 0.850858 S\n0.168913 0.204097 0.964129 S\n0.575798 0.643001 0.106446 S\n0.879285 0.702904 0.346721 S\n0.786202 0.245103 0.100734 S\n0.604115 0.021279 0.823175 S\n0.003422 0.427468 0.950753 S\n0.432785 0.440666 0.595945 S\n0.428875 0.422112 0.052100 S\n0.598337 0.555172 0.374900 S\n0.820474 0.603315 0.652692 S\n0.254558 0.857481 0.566077 S\n0.866065 0.783785 0.213405 S\n0.453711 0.080344 0.284258 S\n-0.005127 0.995856 0.634209 S\n0.175712 0.551307 0.493841 S\n0.772559 0.183827 0.572658 S\n0.808230 0.497471 0.171233 S\n0.872437 0.705862 0.913678 S\n0.567176 0.609539 0.819128 S\n0.188756 0.400117 0.711955 S\n0.332424 -0.004200 0.853329 S\n0.001999 0.283812 0.197307 S\n0.072272 0.226518 0.515706 S\n0.224527 0.330660 0.300717 S\n0.467812 0.701760 0.571340 S\n0.646176 0.834166 0.298504 S\n0.704296 0.487119 0.625080 S\n0.301993 0.858107 0.783987 S\n0.497118 0.380665 0.183300 S\n0.245814 0.858244 0.317132 S\n0.093317 0.567130 0.205936 S\n0.268746 0.671370 0.035572 S\n0.738888 0.079058 0.288594 S\n-0.015107 0.957238 0.361458 S\n0.614723 0.299777 0.401418 S\n0.877400 0.415089 0.405817 S\n0.436101 0.139786 0.593940 S\n0.767072 0.933885 0.012453 S\n",
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{
"id": "mp-1220913",
"created_at": "2022-09-04T14:39:07.730825Z",
"structure_string": "Na1 V2 Bi3 O10\n1.0\n5.643958 0.000000 0.000000\n-0.796302 7.176219 0.000000\n-2.794478 -2.449887 6.216594\nNa V Bi O\n1 2 3 10\ndirect\n0.696821 0.623833 0.808821 Na\n0.650958 0.156855 0.853837 V\n0.345366 0.842888 0.139900 V\n0.913425 0.246818 0.479767 Bi\n0.090739 0.756180 0.533783 Bi\n0.306627 0.384127 0.212518 Bi\n0.742462 0.498115 0.456341 O\n0.249182 0.490252 0.518888 O\n0.842009 0.307412 0.783382 O\n0.165976 0.687497 0.218752 O\n0.434170 0.104756 0.298567 O\n0.550687 0.902780 0.692962 O\n0.869983 0.195977 0.124436 O\n0.144350 0.799425 0.872728 O\n0.628295 0.769902 0.168918 O\n0.368949 0.233182 0.836401 O\n",
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{
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{
"id": "mp-1183442",
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"structure_string": "Bi1 Pd2 Au1\n1.0\n0.000000 3.348941 3.348941\n3.348941 0.000000 3.348941\n3.348941 3.348941 0.000000\nBi Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Bi1 Pd2 Au1",
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{
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"structure_string": "Sm1 Y4 Se5\n1.0\n16.693003 -2.062771 0.000000\n16.693003 2.062771 0.000000\n16.438105 0.000000 3.563720\nSm Y Se\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.599772 0.599772 0.599772 Y\n0.200043 0.200043 0.200043 Y\n0.799957 0.799957 0.799957 Y\n0.400228 0.400228 0.400228 Y\n0.701341 0.701341 0.701341 Se\n0.100107 0.100107 0.100107 Se\n0.500000 0.500000 0.500000 Se\n0.298659 0.298659 0.298659 Se\n0.899893 0.899893 0.899893 Se\n",
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"formula_full": "Sm1 Y4 Se5",
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{
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"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n-3.101784 3.146467 5.865309\n3.101784 -3.146467 5.865309\n3.101784 3.146467 -5.865309\nGa Ag Te Se\n2 2 2 2\ndirect\n0.134230 0.884230 0.250000 Ga\n0.365770 0.615770 0.750000 Ga\n0.629652 0.379652 0.250000 Ag\n0.870348 0.120348 0.750000 Ag\n0.250000 0.518021 0.268021 Te\n0.750000 0.981979 0.231979 Te\n0.469364 0.250000 0.719364 Se\n0.030636 0.750000 0.780636 Se\n",
"nsites": 8,
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"formula_full": "Ga2 Ag2 Te2 Se2",
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{
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