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{
"id": "mp-542700",
"created_at": "2022-09-04T14:40:18.375350Z",
"structure_string": "Ru2 C8 O8 F12\n1.0\n5.343501 0.000000 0.000000\n0.439252 8.736446 0.000000\n0.939858 1.252125 9.119488\nRu C O F\n2 8 8 12\ndirect\n0.320391 0.535443 0.442935 Ru\n0.679609 0.464557 0.557065 Ru\n0.455829 0.756608 0.622760 C\n0.544171 0.243392 0.377240 C\n0.227555 0.359566 0.735175 C\n0.772445 0.640434 0.264825 C\n0.068406 0.283572 0.873632 C\n0.931594 0.716428 0.126368 C\n0.424382 0.902436 0.701605 C\n0.575618 0.097564 0.298395 C\n0.287783 0.736846 0.540305 O\n0.712217 0.263154 0.459695 O\n0.105758 0.422244 0.628032 O\n0.894242 0.577756 0.371968 O\n0.536785 0.643478 0.263331 O\n0.463215 0.356522 0.736669 O\n0.355879 0.332782 0.348344 O\n0.644121 0.667218 0.651656 O\n0.292511 0.017834 0.624530 F\n0.707489 0.982166 0.375470 F\n0.648838 0.956246 0.721206 F\n0.351162 0.043754 0.278794 F\n0.936584 0.167127 0.840087 F\n0.063416 0.832873 0.159913 F\n0.901235 0.390684 0.924465 F\n0.098765 0.609316 0.075535 F\n0.294566 0.866942 0.835427 F\n0.705434 0.133058 0.164573 F\n0.214253 0.227093 0.980540 F\n0.785747 0.772907 0.019460 F\n",
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},
{
"id": "mp-24559",
"created_at": "2022-09-04T14:40:18.374687Z",
"structure_string": "Rb4 Cu2 H8 Cl8 O4\n1.0\n7.793525 0.000000 0.000000\n0.000000 7.793525 0.000000\n0.000000 0.000000 8.085436\nRb Cu H Cl O\n4 2 8 8 4\ndirect\n0.500000 0.000000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.500000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.926788 0.926788 0.682949 H\n0.073212 0.073212 0.682949 H\n0.926788 0.926788 0.317051 H\n0.426788 0.573212 0.182949 H\n0.573212 0.426788 0.182949 H\n0.073212 0.073212 0.317051 H\n0.426788 0.573212 0.817051 H\n0.573212 0.426788 0.817051 H\n0.708033 0.291967 0.000000 Cl\n0.793819 0.793819 0.000000 Cl\n0.791967 0.791967 0.500000 Cl\n0.293819 0.706181 0.500000 Cl\n0.206181 0.206181 0.000000 Cl\n0.208033 0.208033 0.500000 Cl\n0.291967 0.708033 0.000000 Cl\n0.706181 0.293819 0.500000 Cl\n0.000000 0.000000 0.244374 O\n0.500000 0.500000 0.744374 O\n0.500000 0.500000 0.255626 O\n0.000000 0.000000 0.755626 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Cl-Cu-H-O-Rb",
"density": 2.7883453772153244,
"density_atomic": 0.05294220659142441,
"volume": 491.1015553365977,
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"formula_full": "Rb4 Cu2 H8 Cl8 O4",
"formula_reduced": "Rb2CuH4(Cl2O)2",
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"energy": -112.22017968,
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"spacegroup": 136
},
{
"id": "mp-983582",
"created_at": "2022-09-04T14:40:18.374323Z",
"structure_string": "Ca2 Nd6\n1.0\n3.741727 -6.480861 0.000000\n3.741727 6.480861 0.000000\n0.000000 0.000000 6.011861\nCa Nd\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.164065 0.328131 0.250000 Nd\n0.671869 0.835935 0.250000 Nd\n0.164065 0.835935 0.250000 Nd\n0.835935 0.671869 0.750000 Nd\n0.328131 0.164065 0.750000 Nd\n0.835935 0.164065 0.750000 Nd\n",
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},
{
"id": "mp-1209117",
"created_at": "2022-09-04T14:40:18.371239Z",
"structure_string": "S4 N4 F12\n1.0\n6.846457 0.000000 0.000000\n0.000000 7.619584 0.000000\n0.000000 0.000000 7.892592\nS N F\n4 4 12\ndirect\n0.250000 0.001813 0.168756 S\n0.750000 0.998187 0.831244 S\n0.750000 0.501813 0.331244 S\n0.250000 0.498187 0.668756 S\n0.250000 0.626760 0.537421 N\n0.750000 0.373240 0.462579 N\n0.750000 0.126760 0.962579 N\n0.250000 0.873240 0.037421 N\n0.080816 0.015649 0.305232 F\n0.919184 0.984351 0.694768 F\n0.919184 0.515649 0.194768 F\n0.580816 0.984351 0.694768 F\n0.080816 0.484351 0.805232 F\n0.419184 0.015649 0.305232 F\n0.419184 0.484351 0.805232 F\n0.580816 0.515649 0.194768 F\n0.250000 0.206965 0.130054 F\n0.750000 0.793035 0.869946 F\n0.750000 0.706965 0.369946 F\n0.250000 0.293035 0.630054 F\n",
"nsites": 20,
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"elements": [
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"formula_full": "S4 N4 F12",
"formula_reduced": "SNF3",
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"spacegroup": 62
},
{
"id": "mp-1022815",
"created_at": "2022-09-04T14:40:18.370975Z",
"structure_string": "K2 Y2 Mg12\n1.0\n5.398707 0.000000 0.000000\n0.000000 6.969595 0.000000\n0.000000 0.000000 11.758847\nK Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.149609 K\n0.500000 0.000000 0.649609 K\n0.000000 0.500000 0.346833 Y\n0.000000 0.000000 0.846833 Y\n0.000000 0.234696 0.085674 Mg\n0.000000 0.765304 0.085674 Mg\n0.000000 0.500000 0.844053 Mg\n0.500000 0.242591 0.910852 Mg\n0.500000 0.757409 0.910852 Mg\n0.500000 0.500000 0.666451 Mg\n0.000000 0.734696 0.585674 Mg\n0.000000 0.265304 0.585674 Mg\n0.000000 0.000000 0.344053 Mg\n0.500000 0.742591 0.410852 Mg\n0.500000 0.257409 0.410852 Mg\n0.500000 0.000000 0.166451 Mg\n",
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],
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"density": 2.0554393268739846,
"density_atomic": 0.036162458055293424,
"volume": 442.4477997467857,
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"formula_full": "K2 Y2 Mg12",
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},
{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.794909 -8.387792 0.000000\n9.794909 8.387792 0.000000\n2.612090 0.000000 12.628234\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.698168 0.921458 0.921458 Mo\n0.921458 0.698168 0.921458 Mo\n0.921458 0.921458 0.698168 Mo\n0.301832 0.078542 0.078542 Mo\n0.078542 0.301832 0.078542 Mo\n0.078542 0.078542 0.301832 Mo\n0.518783 0.950126 0.742508 Mo\n0.742508 0.518783 0.950126 Mo\n0.950126 0.742508 0.518783 Mo\n0.742508 0.950126 0.518783 Mo\n0.518783 0.742508 0.950126 Mo\n0.950126 0.518783 0.742508 Mo\n0.481217 0.049874 0.257492 Mo\n0.257492 0.481217 0.049874 Mo\n0.049874 0.257492 0.481217 Mo\n0.257492 0.049874 0.481217 Mo\n0.481217 0.257492 0.049874 Mo\n0.049874 0.481217 0.257492 Mo\n0.547945 0.754712 0.547945 Mo\n0.547945 0.547945 0.754712 Mo\n0.754712 0.547945 0.547945 Mo\n0.452055 0.245288 0.452055 Mo\n0.452055 0.452055 0.245288 Mo\n0.245288 0.452055 0.452055 Mo\n0.734565 0.734565 0.734565 P\n0.265435 0.265435 0.265435 P\n0.290887 0.192108 0.668674 H\n0.668674 0.290887 0.192108 H\n0.192108 0.668674 0.290887 H\n0.668674 0.192108 0.290887 H\n0.290887 0.668674 0.192108 H\n0.192108 0.290887 0.668674 H\n0.709113 0.807892 0.331326 H\n0.331326 0.709113 0.807892 H\n0.807892 0.331326 0.709113 H\n0.331326 0.807892 0.709113 H\n0.709113 0.331326 0.807892 H\n0.807892 0.709113 0.331326 H\n0.127511 0.127511 0.740431 H\n0.740431 0.127511 0.127511 H\n0.127511 0.740431 0.127511 H\n0.872489 0.872489 0.259569 H\n0.259569 0.872489 0.872489 H\n0.872489 0.259569 0.872489 H\n0.216260 0.108987 0.838836 H\n0.838836 0.216260 0.108987 H\n0.108987 0.838836 0.216260 H\n0.838836 0.108987 0.216260 H\n0.216260 0.838836 0.108987 H\n0.108987 0.216260 0.838836 H\n0.783740 0.891013 0.161164 H\n0.161164 0.783740 0.891013 H\n0.891013 0.161164 0.783740 H\n0.161164 0.891013 0.783740 H\n0.783740 0.161164 0.891013 H\n0.891013 0.783740 0.161164 H\n0.346007 0.346007 0.714847 H\n0.714847 0.346007 0.346007 H\n0.346007 0.714847 0.346007 H\n0.653993 0.653993 0.285153 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{
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"structure_string": "Eu2 Sb4\n1.0\n4.418538 0.000000 0.000000\n0.000000 4.671990 0.000000\n0.000000 2.141830 8.596955\nEu Sb\n2 4\ndirect\n0.250000 0.589265 0.294661 Eu\n0.750000 0.410735 0.705339 Eu\n0.250000 0.949214 0.619001 Sb\n0.750000 0.050786 0.380999 Sb\n0.750000 0.786616 0.987769 Sb\n0.250000 0.213384 0.012231 Sb\n",
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{
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{
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{
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"structure_string": "Lu4 P4 S16\n1.0\n6.510494 0.000000 0.000000\n0.000000 8.694011 0.000000\n0.000000 6.376635 10.819017\nLu P S\n4 4 16\ndirect\n0.322271 0.555127 0.835572 Lu\n0.822271 0.444873 0.664428 Lu\n0.677729 0.444873 0.164428 Lu\n0.177729 0.555127 0.335571 Lu\n0.229912 0.684251 0.039346 P\n0.729912 0.315749 0.460654 P\n0.770088 0.315749 0.960654 P\n0.270088 0.684251 0.539346 P\n0.228331 0.419886 0.587495 S\n0.728331 0.580114 0.912505 S\n0.771669 0.580114 0.412505 S\n0.271669 0.419886 0.087495 S\n0.254934 0.842389 0.354774 S\n0.754934 0.157611 0.145226 S\n0.745066 0.157611 0.645226 S\n0.245066 0.842389 0.854774 S\n0.538994 0.715223 0.615161 S\n0.038994 0.284777 0.884839 S\n0.461006 0.284777 0.384839 S\n0.961006 0.715223 0.115161 S\n0.050875 0.735339 0.636131 S\n0.550875 0.264661 0.863869 S\n0.949125 0.264661 0.363869 S\n0.449125 0.735339 0.136131 S\n",
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{
"id": "mp-1217461",
"created_at": "2022-09-04T14:40:18.346203Z",
"structure_string": "Te4 As2 I2 O1\n1.0\n6.899033 0.000000 0.000000\n3.438304 6.191056 0.000000\n1.886215 2.447513 8.358455\nTe As I O\n4 2 2 1\ndirect\n0.824694 0.253402 0.256340 Te\n0.077076 0.706130 0.747960 Te\n0.419260 0.089233 0.775477 Te\n0.705621 0.424382 0.808515 Te\n0.357260 0.351065 0.950643 As\n0.726890 0.702678 0.935612 As\n0.741848 0.877875 0.315632 I\n0.370678 0.555959 0.284971 I\n0.937573 0.200176 0.442149 O\n",
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"formula_full": "Te4 As2 I2 O1",
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{
"id": "mp-685907",
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"structure_string": "Cd16 Bi8 O28\n1.0\n9.266824 0.000000 0.000000\n3.930004 9.654539 0.000000\n4.347615 0.247171 9.671977\nCd Bi O\n16 8 28\ndirect\n0.008675 0.103188 0.406684 Cd\n0.046906 0.467924 0.212948 Cd\n0.364146 0.101645 0.128792 Cd\n0.184285 0.856812 0.142802 Cd\n0.217614 0.630125 0.344440 Cd\n0.505421 0.380486 0.110555 Cd\n0.376940 0.324209 0.852006 Cd\n0.322261 0.608662 0.632935 Cd\n0.577487 0.134585 0.589000 Cd\n0.386843 0.869801 0.445184 Cd\n0.591190 0.410223 0.378763 Cd\n0.276928 0.950569 0.745541 Cd\n0.955637 0.265445 0.090362 Cd\n0.483090 0.614169 0.882158 Cd\n0.633413 0.877606 0.864122 Cd\n0.013074 0.835746 0.565984 Cd\n0.227913 0.268911 0.479134 Bi\n0.046204 0.753174 0.943549 Bi\n0.732107 0.041987 0.227155 Bi\n0.620788 0.686314 0.163536 Bi\n0.761230 0.388067 0.608665 Bi\n0.802614 0.146931 0.856094 Bi\n0.733185 0.736582 0.529760 Bi\n0.951909 0.513036 0.790470 Bi\n0.962147 0.056776 0.230962 O\n0.990728 0.328437 0.411275 O\n0.191430 0.284717 0.058278 O\n0.268319 0.420892 0.283964 O\n0.282318 0.081752 0.366118 O\n0.314761 0.139057 0.667865 O\n0.485317 0.600128 0.101885 O\n0.196977 0.552770 0.857460 O\n0.554802 0.214668 0.376361 O\n0.756209 0.229750 0.058435 O\n0.434124 0.882989 0.087651 O\n0.429662 0.648445 0.389500 O\n0.497915 0.383545 0.613635 O\n0.571225 0.101895 0.916038 O\n0.264098 0.806329 0.924461 O\n0.475672 0.750076 0.626685 O\n0.795149 0.467192 0.205616 O\n0.587253 0.376774 0.867102 O\n0.651884 0.869347 0.371346 O\n0.798633 0.168895 0.612979 O\n0.040300 0.690287 0.149827 O\n0.721183 0.907557 0.628471 O\n0.725912 0.647450 0.757609 O\n0.958534 0.328808 0.696293 O\n0.900060 0.960939 0.999145 O\n0.830507 0.713895 0.943191 O\n0.094647 0.589932 0.596493 O\n0.106373 0.841497 0.727718 O\n",
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"formula_full": "Cd16 Bi8 O28",
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}