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{
"id": "mp-1232183",
"created_at": "2022-09-04T14:41:20.230022Z",
"structure_string": "Pr8 Mg4 Se16\n1.0\n6.977837 0.000000 0.000000\n0.000000 8.626613 0.000000\n0.000000 0.000000 14.720789\nPr Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000211 0.750000 0.232655 Pr\n0.999789 0.250000 0.767345 Pr\n0.500211 0.250000 0.267345 Pr\n0.499789 0.750000 0.732655 Pr\n0.918512 0.250000 0.092234 Mg\n0.081488 0.750000 0.907766 Mg\n0.418512 0.750000 0.407766 Mg\n0.581488 0.250000 0.592234 Mg\n0.748294 0.014946 0.168221 Se\n0.251706 0.985054 0.831779 Se\n0.248294 0.985054 0.331779 Se\n0.751706 0.014946 0.668221 Se\n0.751706 0.485054 0.668221 Se\n0.248294 0.514946 0.331779 Se\n0.251706 0.514946 0.831779 Se\n0.748294 0.485054 0.168221 Se\n0.243176 0.750000 0.068028 Se\n0.756824 0.250000 0.931972 Se\n0.743176 0.250000 0.431972 Se\n0.256824 0.750000 0.568028 Se\n0.282826 0.250000 0.092273 Se\n0.717174 0.750000 0.907727 Se\n0.782826 0.750000 0.407727 Se\n0.217174 0.250000 0.592273 Se\n",
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{
"id": "mp-1194678",
"created_at": "2022-09-04T14:40:05.750497Z",
"structure_string": "Bi8 Te4 I4 Cl4 O32\n1.0\n2.677954 11.126035 0.000000\n-2.677954 11.126035 0.000000\n0.000000 3.886132 14.870059\nBi Te I Cl O\n8 4 4 4 32\ndirect\n0.449882 0.710313 0.940907 Bi\n0.710313 0.449882 0.440907 Bi\n0.336807 0.753510 0.205515 Bi\n0.753510 0.336807 0.705515 Bi\n0.111636 0.383031 0.855039 Bi\n0.383031 0.111636 0.355039 Bi\n0.471732 0.085749 0.095967 Bi\n0.085749 0.471732 0.595967 Bi\n0.957753 0.323711 0.060139 Te\n0.323711 0.957753 0.560139 Te\n0.499719 0.864302 0.733537 Te\n0.864302 0.499719 0.233537 Te\n0.105395 0.707413 0.964879 I\n0.707413 0.105395 0.464879 I\n0.687546 0.185780 0.164736 I\n0.185780 0.687546 0.664736 I\n0.730978 0.874526 0.897941 Cl\n0.874526 0.730978 0.397941 Cl\n0.909954 0.131316 0.888280 Cl\n0.131316 0.909954 0.388281 Cl\n0.371772 0.139667 0.698382 O\n0.139667 0.371772 0.198382 O\n0.829377 0.487080 0.940684 O\n0.487080 0.829377 0.440684 O\n0.582467 0.622610 0.781416 O\n0.622610 0.582467 0.281416 O\n0.333955 0.002207 0.851124 O\n0.002207 0.333955 0.351124 O\n0.180837 0.994988 0.050453 O\n0.994988 0.180837 0.550453 O\n0.665249 0.471725 0.089329 O\n0.471725 0.665249 0.589329 O\n0.843417 0.611297 0.744746 O\n0.611297 0.843417 0.244746 O\n0.216373 0.217066 0.013750 O\n0.217066 0.216373 0.513750 O\n0.186316 0.080788 0.683766 O\n0.080788 0.186316 0.183766 O\n0.636027 0.739700 0.609847 O\n0.739700 0.636027 0.109847 O\n0.274435 0.412914 0.993540 O\n0.412914 0.274435 0.493540 O\n0.542123 0.389158 0.251756 O\n0.389158 0.542123 0.751756 O\n0.846511 0.913481 0.054326 O\n0.913481 0.846511 0.554326 O\n0.536110 0.170931 0.208376 O\n0.170931 0.536110 0.708376 O\n0.327783 0.600103 0.011068 O\n0.600103 0.327783 0.511068 O\n0.007876 0.885845 0.207669 O\n0.885845 0.007876 0.707669 O\n",
"nsites": 52,
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"elements": [
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"density": 6.26591054596859,
"density_atomic": 0.05868365047827364,
"volume": 886.1071112004506,
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"formula_full": "Bi8 Te4 I4 Cl4 O32",
"formula_reduced": "Bi2TeIClO8",
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"updated_at": "2021-11-28T01:34:50.164000Z",
"spacegroup": 9
},
{
"id": "mp-1237295",
"created_at": "2022-09-04T14:46:01.673158Z",
"structure_string": "Bi2 Os6 C18 O18\n1.0\n7.647212 0.000000 0.000000\n-2.476794 9.240793 0.000000\n-3.442752 -1.222811 12.536783\nBi Os C O\n2 6 18 18\ndirect\n0.498655 0.206991 0.582375 Bi\n0.501345 0.793009 0.417625 Bi\n0.686640 0.246600 0.824937 Os\n0.313360 0.753400 0.175063 Os\n0.532990 0.445738 0.721119 Os\n0.467010 0.554262 0.278881 Os\n0.325438 0.104952 0.740619 Os\n0.674562 0.895048 0.259381 Os\n0.899678 0.367593 0.790707 C\n0.100322 0.632407 0.209293 C\n0.818438 0.272529 0.971755 C\n0.181562 0.727471 0.028245 C\n0.714513 0.055949 0.808010 C\n0.285487 0.944051 0.191990 C\n0.699422 0.603641 0.684559 C\n0.300578 0.396359 0.315441 C\n0.330710 0.483511 0.615031 C\n0.669290 0.516489 0.384969 C\n0.514435 0.546910 0.845197 C\n0.485565 0.453090 0.154803 C\n0.094424 0.111692 0.644509 C\n0.905576 0.888308 0.355491 C\n0.261602 0.102255 0.873480 C\n0.738398 0.897745 0.126520 C\n0.265131 0.902484 0.711554 C\n0.734869 0.097516 0.288446 C\n0.031228 0.427842 0.764011 O\n0.968772 0.572158 0.235989 O\n0.900120 0.289137 0.062144 O\n0.099880 0.710863 0.937856 O\n0.742444 0.945140 0.789798 O\n0.257556 0.054860 0.210202 O\n0.809383 0.698890 0.662700 O\n0.190617 0.301110 0.337300 O\n0.209290 0.508511 0.549746 O\n0.790710 0.491489 0.450254 O\n0.493931 0.616075 0.913042 O\n0.506069 0.383925 0.086958 O\n0.951948 0.119103 0.587215 O\n0.048052 0.880897 0.412785 O\n0.204312 0.094145 0.947937 O\n0.795688 0.905855 0.052063 O\n0.244452 0.778100 0.697091 O\n0.755548 0.221900 0.302909 O\n",
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"density_atomic": 0.04966542953284726,
"volume": 885.9281076165804,
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"formula_full": "Bi2 Os6 C18 O18",
"formula_reduced": "BiOs3(CO)9",
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"energy": -365.20572405,
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"updated_at": "2021-11-28T01:37:17.719000Z",
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{
"id": "mp-1101601",
"created_at": "2022-09-04T14:41:46.088393Z",
"structure_string": "Li4 V8 P12 O48\n1.0\n8.585562 0.000000 0.000000\n0.000000 8.519309 0.000000\n0.000000 0.111491 12.112088\nLi V P O\n4 8 12 48\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.001613 0.281391 0.359921 V\n0.498291 0.218946 0.644311 V\n0.498291 0.781054 0.855689 V\n0.501709 0.218946 0.144311 V\n0.998387 0.718609 0.640079 V\n0.001613 0.718609 0.140079 V\n0.501709 0.781054 0.355689 V\n0.998387 0.281391 0.859921 V\n0.854570 0.354181 0.605086 P\n0.145430 0.354181 0.105086 P\n0.206859 0.000000 0.750000 P\n0.854570 0.645819 0.894914 P\n0.356428 0.852486 0.104821 P\n0.356428 0.147514 0.395179 P\n0.145430 0.645819 0.394914 P\n0.711419 0.500000 0.250000 P\n0.288581 0.500000 0.750000 P\n0.793141 0.000000 0.250000 P\n0.643572 0.147514 0.895179 P\n0.643572 0.852486 0.604821 P\n0.090455 0.717873 0.284433 O\n0.409615 0.230297 0.287778 O\n0.407478 0.974356 0.397548 O\n0.896806 0.076183 0.339266 O\n0.823102 0.853361 0.592608 O\n0.590385 0.230297 0.787778 O\n0.675908 0.653474 0.908543 O\n0.393526 0.577903 0.837634 O\n0.572057 0.756464 0.510152 O\n0.592522 0.974356 0.897548 O\n0.427943 0.243536 0.489848 O\n0.102227 0.529417 0.094475 O\n0.592522 0.025644 0.602452 O\n0.590385 0.769703 0.712222 O\n0.324092 0.653474 0.408543 O\n0.606474 0.577903 0.337634 O\n0.932173 0.745657 0.985875 O\n0.409615 0.769703 0.212222 O\n0.188286 0.619410 0.685214 O\n0.909545 0.282127 0.715567 O\n0.407478 0.025644 0.102452 O\n0.897773 0.470583 0.905525 O\n0.572057 0.243536 0.989848 O\n0.324092 0.346526 0.091457 O\n0.823102 0.146639 0.907392 O\n0.188286 0.380590 0.814786 O\n0.176898 0.146639 0.407392 O\n0.067827 0.254343 0.014125 O\n0.102227 0.470583 0.405525 O\n0.307211 0.123937 0.690067 O\n0.393526 0.422097 0.662366 O\n0.090455 0.282127 0.215567 O\n0.896806 0.923817 0.160734 O\n0.307211 0.876063 0.809933 O\n0.692789 0.876063 0.309933 O\n0.427943 0.756464 0.010152 O\n0.811714 0.380590 0.314786 O\n0.103194 0.923817 0.660734 O\n0.811714 0.619410 0.185214 O\n0.103194 0.076183 0.839266 O\n0.897773 0.529417 0.594475 O\n0.909545 0.717873 0.784433 O\n0.176898 0.853361 0.092608 O\n0.932173 0.254343 0.514125 O\n0.606474 0.422097 0.162366 O\n0.692789 0.123937 0.190067 O\n0.675908 0.346526 0.591457 O\n0.067827 0.745657 0.485875 O\n",
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{
"id": "mp-780206",
"created_at": "2022-09-04T14:47:04.817415Z",
"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.087471 0.000000 0.000000\n0.000000 10.305617 0.000000\n0.000000 0.000000 16.896288\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.470668 0.175585 0.495932 Li\n0.529332 0.175585 0.995932 Li\n0.911725 0.395695 0.247294 Li\n0.088275 0.395695 0.747294 Li\n0.470668 0.675585 0.004068 Li\n0.529332 0.675585 0.504068 Li\n0.088275 0.895695 0.752706 Li\n0.911725 0.895695 0.252706 Li\n0.457358 0.147054 0.688950 Fe\n0.542642 0.147054 0.188950 Fe\n0.113856 0.421511 0.942201 Fe\n0.886144 0.421511 0.442201 Fe\n0.542642 0.647054 0.311050 Fe\n0.457358 0.647054 0.811050 Fe\n0.113856 0.921511 0.557799 Fe\n0.886144 0.921511 0.057799 Fe\n0.014784 0.227606 0.091829 P\n0.985216 0.227606 0.591829 P\n0.410641 0.345028 0.340983 P\n0.589359 0.345028 0.840983 P\n0.014784 0.727606 0.408171 P\n0.985216 0.727606 0.908171 P\n0.589359 0.845028 0.659017 P\n0.410641 0.845028 0.159017 P\n0.091591 0.003124 0.371611 H\n0.908409 0.003124 0.871611 H\n0.636086 0.052057 0.380610 H\n0.363914 0.052057 0.880610 H\n0.134439 0.110719 0.307962 H\n0.865561 0.110719 0.807962 H\n0.623949 0.448598 0.053419 H\n0.376051 0.448598 0.553419 H\n0.091591 0.503124 0.128389 H\n0.908409 0.503124 0.628389 H\n0.363914 0.552057 0.619390 H\n0.636086 0.552057 0.119390 H\n0.865561 0.610719 0.692038 H\n0.134439 0.610719 0.192038 H\n0.623949 0.948598 0.446581 H\n0.376051 0.948598 0.946581 H\n0.529377 0.024908 0.426194 O\n0.470623 0.024908 0.926194 O\n0.013204 0.039623 0.323443 O\n0.986796 0.039623 0.823443 O\n0.860318 0.117795 0.047966 O\n0.139682 0.117795 0.547966 O\n0.312242 0.194117 0.094438 O\n0.687758 0.194117 0.594438 O\n0.578471 0.216679 0.794269 O\n0.421529 0.216679 0.294269 O\n0.897713 0.241518 0.176640 O\n0.102287 0.241518 0.676640 O\n0.465831 0.326034 0.924969 O\n0.534169 0.326034 0.424969 O\n0.969915 0.356096 0.046293 O\n0.030085 0.356096 0.546293 O\n0.120374 0.389334 0.347094 O\n0.879626 0.389334 0.847094 O\n0.575459 0.451330 0.297311 O\n0.424541 0.451330 0.797311 O\n0.470623 0.524908 0.573806 O\n0.529377 0.524908 0.073806 O\n0.986796 0.539623 0.676557 O\n0.013204 0.539623 0.176557 O\n0.139682 0.617795 0.952034 O\n0.860318 0.617795 0.452034 O\n0.687758 0.694117 0.905562 O\n0.312242 0.694117 0.405562 O\n0.421529 0.716679 0.205731 O\n0.578471 0.716679 0.705731 O\n0.102287 0.741518 0.823360 O\n0.897713 0.741518 0.323360 O\n0.465831 0.826034 0.575031 O\n0.534169 0.826034 0.075031 O\n0.969915 0.856096 0.453707 O\n0.030085 0.856096 0.953707 O\n0.879626 0.889334 0.652906 O\n0.120374 0.889334 0.152906 O\n0.424541 0.951330 0.702689 O\n0.575459 0.951330 0.202689 O\n",
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"formula_full": "Li8 Fe8 P8 H16 O40",
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{
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"structure_string": "Dy10 In20 Pd10\n1.0\n-6.948188 6.948188 4.587207\n6.948188 -6.948188 4.587207\n6.948188 6.948188 -4.587207\nDy In Pd\n10 20 10\ndirect\n0.670381 0.388291 0.282090 Dy\n0.106202 0.388291 0.717910 Dy\n0.388291 0.670381 0.282090 Dy\n0.388291 0.106202 0.717910 Dy\n0.675303 0.675303 0.596278 Dy\n0.079025 0.079025 0.403722 Dy\n0.079025 0.675303 0.000000 Dy\n0.675303 0.079025 0.000000 Dy\n0.456925 0.456925 0.000000 Dy\n0.995782 0.995782 0.000000 Dy\n0.268032 0.477023 0.493199 In\n0.983823 0.774832 0.506801 In\n0.774832 0.268032 0.791009 In\n0.268032 0.774832 0.791009 In\n0.477023 0.983823 0.208991 In\n0.983823 0.477023 0.208991 In\n0.774832 0.983823 0.506801 In\n0.477023 0.268032 0.493199 In\n0.247170 0.864962 0.382208 In\n0.482755 0.864962 0.617792 In\n0.864962 0.247170 0.382208 In\n0.864962 0.482755 0.617792 In\n0.358511 0.358511 0.265580 In\n0.092931 0.092931 0.734420 In\n0.092931 0.358511 0.000000 In\n0.358511 0.092931 0.000000 In\n0.880885 0.719389 0.161496 In\n0.557893 0.719389 0.838504 In\n0.719389 0.880885 0.161496 In\n0.719389 0.557893 0.838504 In\n0.114454 0.614454 0.500000 Pd\n0.614454 0.114454 0.500000 Pd\n0.372890 0.372890 0.678113 Pd\n0.694777 0.694777 0.321887 Pd\n0.694777 0.372890 0.000000 Pd\n0.372890 0.694777 0.000000 Pd\n0.239917 0.026655 0.213262 Pd\n0.813393 0.026655 0.786738 Pd\n0.026655 0.239917 0.213262 Pd\n0.026655 0.813393 0.786738 Pd\n",
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