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{
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{
"id": "mp-570759",
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"structure_string": "Tb8 Bi6\n1.0\n-4.717839 4.717839 4.717839\n4.717839 -4.717839 4.717839\n4.717839 4.717839 -4.717839\nTb Bi\n8 6\ndirect\n0.500000 0.000000 0.352893 Tb\n0.500000 0.000000 0.852893 Tb\n0.647107 0.647107 0.647107 Tb\n0.000000 0.352893 0.500000 Tb\n0.147107 0.147107 0.147107 Tb\n0.852893 0.500000 0.000000 Tb\n0.000000 0.852893 0.500000 Tb\n0.352893 0.500000 0.000000 Tb\n0.125000 0.750000 0.875000 Bi\n0.875000 0.125000 0.750000 Bi\n0.625000 0.375000 0.250000 Bi\n0.375000 0.250000 0.625000 Bi\n0.750000 0.875000 0.125000 Bi\n0.250000 0.625000 0.375000 Bi\n",
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{
"id": "mp-570828",
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"structure_string": "Al8 Hg16 Sb8 Cl32\n1.0\n8.980275 0.000000 0.000000\n0.000000 12.470183 0.000000\n0.000000 0.000000 18.045404\nAl Hg Sb Cl\n8 16 8 32\ndirect\n0.167254 0.989199 0.122053 Al\n0.838378 0.709130 0.633980 Al\n0.332746 0.989199 0.622053 Al\n0.667254 0.489199 0.377947 Al\n0.338378 0.209130 0.866020 Al\n0.661622 0.709130 0.133980 Al\n0.161622 0.209130 0.366020 Al\n0.832746 0.489199 0.877947 Al\n0.420306 0.333883 0.124197 Hg\n0.755035 0.100286 0.493138 Hg\n0.920788 0.361893 0.121151 Hg\n0.255035 0.600286 0.006862 Hg\n0.579694 0.833883 0.875803 Hg\n0.079694 0.333883 0.624197 Hg\n0.796346 0.096335 0.743939 Hg\n0.244965 0.600286 0.506862 Hg\n0.579212 0.361893 0.621151 Hg\n0.296346 0.596335 0.756061 Hg\n0.703654 0.096335 0.243939 Hg\n0.920306 0.833883 0.375803 Hg\n0.203654 0.596335 0.256061 Hg\n0.744965 0.100286 0.993138 Hg\n0.420788 0.861893 0.378849 Hg\n0.079212 0.861893 0.878849 Hg\n0.815909 0.221202 0.618297 Sb\n0.684091 0.221202 0.118297 Sb\n0.184091 0.721202 0.381703 Sb\n0.314554 0.475244 0.628660 Sb\n0.685446 0.975244 0.371340 Sb\n0.315909 0.721202 0.881703 Sb\n0.185446 0.475244 0.128660 Sb\n0.814554 0.975244 0.871340 Sb\n0.310460 0.337357 0.945561 Cl\n0.125970 0.847284 0.055862 Cl\n0.141178 0.192474 0.799671 Cl\n0.573332 0.627368 0.434687 Cl\n0.073332 0.127368 0.065313 Cl\n0.474033 0.748504 0.204632 Cl\n0.942710 0.468640 0.772812 Cl\n0.598937 0.516629 0.864936 Cl\n0.885867 0.562522 0.574027 Cl\n0.189540 0.337357 0.445561 Cl\n0.442710 0.968640 0.727188 Cl\n0.426668 0.127368 0.565313 Cl\n0.625970 0.347284 0.444138 Cl\n0.098937 0.016629 0.635064 Cl\n0.641178 0.692474 0.700329 Cl\n0.858822 0.692474 0.200329 Cl\n0.874030 0.347284 0.944138 Cl\n0.614133 0.562522 0.074027 Cl\n0.401063 0.016629 0.135064 Cl\n0.374030 0.847284 0.555862 Cl\n0.901063 0.516629 0.364936 Cl\n0.557290 0.468640 0.272812 Cl\n0.057290 0.968640 0.227188 Cl\n0.358822 0.192474 0.299671 Cl\n0.525967 0.248504 0.795368 Cl\n0.926668 0.627368 0.934687 Cl\n0.810460 0.837357 0.554439 Cl\n0.114133 0.062522 0.425973 Cl\n0.385867 0.062522 0.925973 Cl\n0.689540 0.837357 0.054439 Cl\n0.974033 0.248504 0.295368 Cl\n0.025967 0.748504 0.704632 Cl\n",
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"elements": [
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"density": 4.547250139468499,
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"volume": 2020.8267050064117,
"volume_molar": 19.015160732993138,
"formula_full": "Al8 Hg16 Sb8 Cl32",
"formula_reduced": "AlHg2SbCl4",
"formula_anonymous": "ABC2D4",
"energy": -209.46433828,
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"updated_at": "2021-11-28T01:39:25.398000Z",
"spacegroup": 33
},
{
"id": "mp-1203194",
"created_at": "2022-09-04T14:48:26.102928Z",
"structure_string": "H38 C12 S4 N10 O20\n1.0\n7.013572 0.000000 0.000000\n0.691786 11.183179 0.000000\n1.425073 1.778930 12.050107\nH C S N O\n38 12 4 10 20\ndirect\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.896732 0.642281 0.323998 H\n0.103268 0.357719 0.676002 H\n0.112697 0.837557 0.075236 H\n0.887303 0.162443 0.924764 H\n0.403013 0.655051 0.904093 H\n0.596987 0.344949 0.095907 H\n0.376104 0.676545 0.758025 H\n0.623896 0.323455 0.241975 H\n0.654428 0.679052 0.291964 H\n0.345572 0.320948 0.708036 H\n0.864063 0.780195 0.669405 H\n0.135937 0.219805 0.330595 H\n0.973311 0.851540 0.312561 H\n0.026689 0.148460 0.687439 H\n0.812844 0.588865 0.207871 H\n0.187156 0.411135 0.792129 H\n0.164978 0.731876 0.195085 H\n0.835022 0.268124 0.804915 H\n0.912721 0.958565 0.196031 H\n0.087279 0.041435 0.803969 H\n0.689683 0.918643 0.785860 H\n0.310317 0.081357 0.214140 H\n0.725131 0.888791 0.294038 H\n0.274869 0.111209 0.705962 H\n0.643487 0.742948 0.623685 H\n0.356513 0.257052 0.376315 H\n0.797930 0.624823 0.687041 H\n0.202070 0.375177 0.312959 H\n0.533351 0.556758 0.815663 H\n0.466649 0.443242 0.184337 H\n0.477979 0.884706 0.729301 H\n0.522021 0.115294 0.270699 H\n0.071475 0.678837 0.082510 H\n0.928525 0.321163 0.917490 H\n0.480163 0.868869 0.877149 H\n0.519837 0.131131 0.122851 H\n0.566663 0.860862 0.798121 C\n0.433337 0.139138 0.201879 C\n0.803027 0.662832 0.257319 C\n0.196973 0.337168 0.742681 C\n0.869608 0.876595 0.251780 C\n0.130392 0.123405 0.748220 C\n0.475325 0.648772 0.821014 C\n0.524675 0.351228 0.178986 C\n0.745277 0.718920 0.685816 C\n0.254723 0.281080 0.314184 C\n0.069577 0.754630 0.129440 C\n0.930423 0.245370 0.870560 C\n0.697872 0.826599 0.076158 S\n0.302128 0.173401 0.923842 S\n0.817846 0.688319 0.903031 S\n0.182154 0.311681 0.096969 S\n0.694640 0.710733 0.015892 N\n0.305360 0.289267 0.984108 N\n0.871943 0.774934 0.184924 N\n0.128057 0.225066 0.815076 N\n0.271154 0.908260 0.507422 N\n0.728846 0.091740 0.492578 N\n0.754292 0.402637 0.540058 N\n0.245708 0.597363 0.459942 N\n0.637245 0.732700 0.796493 N\n0.362755 0.267300 0.203507 N\n0.786203 0.931899 0.013145 O\n0.213797 0.068101 0.986855 O\n0.971922 0.767436 0.861923 O\n0.028078 0.232564 0.138077 O\n0.519031 0.838017 0.144265 O\n0.480969 0.161983 0.855735 O\n0.693839 0.411851 0.638584 O\n0.306161 0.588149 0.361416 O\n0.224341 0.887085 0.609649 O\n0.775659 0.112915 0.390351 O\n0.646767 0.450142 0.460583 O\n0.353233 0.549858 0.539417 O\n0.843963 0.560139 0.901860 O\n0.156037 0.439861 0.098140 O\n0.147443 0.971783 0.443981 O\n0.852557 0.028217 0.556019 O\n0.909927 0.351798 0.510848 O\n0.090073 0.648202 0.489152 O\n0.426172 0.874259 0.459891 O\n0.573828 0.125741 0.540109 O\n",
"nsites": 84,
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"elements": [
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],
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"density_atomic": 0.08887586624572423,
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"formula_full": "H38 C12 S4 N10 O20",
"formula_reduced": "H19C6S2(NO2)5",
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"energy": -484.0019733900001,
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"spacegroup": 2
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{
"id": "mp-1077938",
"created_at": "2022-09-04T14:48:27.258209Z",
"structure_string": "Pr2 Cr1 Se4\n1.0\n2.088472 7.225943 0.000000\n-2.088472 7.225943 0.000000\n0.000000 3.788840 6.427157\nPr Cr Se\n2 1 4\ndirect\n0.281365 0.281365 0.712218 Pr\n0.718635 0.718635 0.287782 Pr\n0.000000 0.000000 0.000000 Cr\n0.374188 0.374188 0.994620 Se\n0.625812 0.625812 0.005380 Se\n0.107580 0.107580 0.600045 Se\n0.892420 0.892420 0.399955 Se\n",
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{
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"structure_string": "Mn4 Bi4 O12\n1.0\n2.841431 4.842441 0.000000\n-2.841431 4.842441 0.000000\n0.000000 3.493573 9.353339\nMn Bi O\n4 4 12\ndirect\n0.227329 0.781295 0.756865 Mn\n0.781295 0.227329 0.256865 Mn\n0.503172 0.007614 0.006701 Mn\n0.007614 0.503172 0.506701 Mn\n0.348822 0.927231 0.378444 Bi\n0.927231 0.348822 0.878444 Bi\n0.079869 0.654468 0.132452 Bi\n0.654468 0.079869 0.632452 Bi\n0.279171 0.919143 0.926789 O\n0.919143 0.279171 0.426789 O\n0.092833 0.730275 0.586821 O\n0.730275 0.092833 0.086821 O\n0.701599 0.602044 0.141402 O\n0.602044 0.701599 0.641402 O\n0.415983 0.293885 0.378054 O\n0.293885 0.415983 0.878054 O\n0.907518 0.816632 0.342427 O\n0.816632 0.907518 0.842427 O\n0.188597 0.123900 0.169325 O\n0.123900 0.188597 0.669325 O\n",
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{
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"structure_string": "Ce8 Ga1 Pd24\n1.0\n8.452957 0.000000 0.000000\n0.000000 8.452957 0.000000\n0.000000 0.000000 8.452957\nCe Ga Pd\n8 1 24\ndirect\n0.250901 0.250901 0.749099 Ce\n0.250901 0.749099 0.250901 Ce\n0.749099 0.250901 0.250901 Ce\n0.749099 0.749099 0.749099 Ce\n0.749099 0.749099 0.250901 Ce\n0.749099 0.250901 0.749099 Ce\n0.250901 0.749099 0.749099 Ce\n0.250901 0.250901 0.250901 Ce\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.745865 Pd\n0.500000 0.254135 0.500000 Pd\n0.254135 0.500000 0.500000 Pd\n0.500000 0.500000 0.254135 Pd\n0.500000 0.745865 0.500000 Pd\n0.745865 0.500000 0.500000 Pd\n0.000000 0.000000 0.707206 Pd\n0.000000 0.292794 0.000000 Pd\n0.292794 0.000000 0.000000 Pd\n0.000000 0.000000 0.292794 Pd\n0.000000 0.707206 0.000000 Pd\n0.707206 0.000000 0.000000 Pd\n0.000000 0.500000 0.740024 Pd\n0.500000 0.259976 0.000000 Pd\n0.259976 0.000000 0.500000 Pd\n0.000000 0.259976 0.500000 Pd\n0.500000 0.000000 0.740024 Pd\n0.259976 0.500000 0.000000 Pd\n0.000000 0.500000 0.259976 Pd\n0.500000 0.740024 0.000000 Pd\n0.000000 0.740024 0.500000 Pd\n0.500000 0.000000 0.259976 Pd\n0.740024 0.000000 0.500000 Pd\n0.740024 0.500000 0.000000 Pd\n",
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"elements": [
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{
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