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{
"id": "mp-560515",
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"structure_string": "K4 Ru2 Cl10 O1\n1.0\n-3.654757 3.654757 8.673078\n3.654757 -3.654757 8.673078\n3.654757 3.654757 -8.673078\nK Ru Cl O\n4 2 10 1\ndirect\n0.000000 0.500000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.895621 0.895621 0.000000 Ru\n0.104379 0.104379 0.000000 Ru\n0.344874 0.881355 0.000000 Cl\n0.118645 0.655126 0.000000 Cl\n0.655126 0.118645 0.000000 Cl\n0.881355 0.881355 0.536480 Cl\n0.118645 0.118645 0.463520 Cl\n0.760925 0.760925 0.000000 Cl\n0.881355 0.344874 0.000000 Cl\n0.344874 0.344874 0.463520 Cl\n0.239075 0.239075 0.000000 Cl\n0.655126 0.655126 0.536480 Cl\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1179674",
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"structure_string": "Re4 O18\n1.0\n5.122169 0.000000 0.000000\n0.000000 8.952580 0.000000\n-1.991117 0.000000 8.403573\nRe O\n4 18\ndirect\n0.862137 0.250000 0.898315 Re\n0.137863 0.750000 0.101685 Re\n0.467326 0.250000 0.449452 Re\n0.532674 0.750000 0.550548 Re\n0.668755 0.250000 0.652400 O\n0.331245 0.750000 0.347600 O\n0.670693 0.250000 0.314171 O\n0.329307 0.750000 0.685829 O\n0.143068 0.250000 0.057775 O\n0.856932 0.750000 0.942225 O\n0.675298 0.405683 0.930752 O\n0.324702 0.905683 0.069248 O\n0.324702 0.594317 0.069248 O\n0.675298 0.094317 0.930752 O\n0.262161 0.407529 0.415966 O\n0.737839 0.907529 0.584034 O\n0.737839 0.592471 0.584034 O\n0.262161 0.092471 0.415966 O\n0.103502 0.367472 0.772455 O\n0.896498 0.867472 0.227545 O\n0.896498 0.632528 0.227545 O\n0.103502 0.132528 0.772455 O\n",
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"spacegroup": 11
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{
"id": "mp-558806",
"created_at": "2022-09-04T14:42:02.809339Z",
"structure_string": "Hg4 Te8 C8 N8 F64\n1.0\n9.978041 0.000000 0.000000\n0.000000 11.023660 0.000000\n0.000000 0.000000 13.099678\nHg Te C N F\n4 8 8 8 64\ndirect\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.273328 0.422984 0.806111 Te\n0.726672 0.077016 0.306111 Te\n0.226672 0.922984 0.193889 Te\n0.726672 0.577016 0.193889 Te\n0.226672 0.422984 0.306111 Te\n0.273328 0.922984 0.693889 Te\n0.773328 0.577016 0.693889 Te\n0.773328 0.077016 0.806111 Te\n0.646661 0.737803 0.022121 C\n0.353339 0.762197 0.522121 C\n0.146661 0.762197 0.022121 C\n0.146661 0.262197 0.477879 C\n0.353339 0.262197 0.977879 C\n0.646661 0.237803 0.477879 C\n0.853339 0.237803 0.977879 C\n0.853339 0.737803 0.522121 C\n0.371158 0.376864 0.932165 N\n0.128842 0.876864 0.067835 N\n0.871158 0.123136 0.932165 N\n0.628842 0.623136 0.067835 N\n0.128842 0.376864 0.432165 N\n0.371158 0.876864 0.567835 N\n0.871158 0.623136 0.567835 N\n0.628842 0.123136 0.432165 N\n0.174693 0.278395 0.796674 F\n0.903373 0.641422 0.781882 F\n0.886865 0.332639 0.916144 F\n0.674693 0.721605 0.703326 F\n0.132826 0.071622 0.190822 F\n0.276148 0.740431 0.991014 F\n0.613135 0.332639 0.416144 F\n0.131600 0.995764 0.622143 F\n0.723852 0.259569 0.008986 F\n0.368400 0.495764 0.377857 F\n0.096627 0.358578 0.218118 F\n0.867174 0.428378 0.690822 F\n0.325307 0.778395 0.203326 F\n0.903373 0.141422 0.718118 F\n0.223852 0.240431 0.008986 F\n0.825307 0.221605 0.296674 F\n0.113135 0.667361 0.083856 F\n0.932327 0.243833 0.062744 F\n0.631600 0.004236 0.877857 F\n0.674693 0.221605 0.796674 F\n0.632826 0.428378 0.190822 F\n0.868400 0.004236 0.377857 F\n0.631600 0.504236 0.622143 F\n0.596627 0.141422 0.218118 F\n0.886865 0.832639 0.583856 F\n0.596627 0.641422 0.281882 F\n0.932327 0.743833 0.437256 F\n0.223852 0.740431 0.491014 F\n0.186578 0.478046 0.686868 F\n0.613135 0.832639 0.083856 F\n0.067673 0.256167 0.562744 F\n0.686578 0.521954 0.813132 F\n0.113135 0.167361 0.416144 F\n0.386865 0.167361 0.916144 F\n0.686578 0.021954 0.686868 F\n0.313422 0.978046 0.313132 F\n0.776148 0.759569 0.991014 F\n0.867174 0.928378 0.809178 F\n0.067673 0.756167 0.937256 F\n0.868400 0.504236 0.122143 F\n0.131600 0.495764 0.877857 F\n0.776148 0.259569 0.508986 F\n0.186578 0.978046 0.813132 F\n0.276148 0.240431 0.508986 F\n0.325307 0.278395 0.296674 F\n0.174693 0.778395 0.703326 F\n0.567673 0.243833 0.562744 F\n0.632826 0.928378 0.309178 F\n0.567673 0.743833 0.937256 F\n0.403373 0.358578 0.718118 F\n0.096627 0.858578 0.281882 F\n0.368400 0.995764 0.122143 F\n0.403373 0.858578 0.781882 F\n0.367174 0.571622 0.809178 F\n0.825307 0.721605 0.203326 F\n0.432327 0.756167 0.437256 F\n0.813422 0.521954 0.313132 F\n0.386865 0.667361 0.583856 F\n0.367174 0.071622 0.690822 F\n0.313422 0.478046 0.186868 F\n0.723852 0.759569 0.491014 F\n0.432327 0.256167 0.062744 F\n0.813422 0.021954 0.186868 F\n0.132826 0.571622 0.309178 F\n",
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"elements": [
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"C",
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],
"chemical_system": "C-F-Hg-N-Te",
"density": 3.742191608877457,
"density_atomic": 0.06384929595125921,
"volume": 1440.892943756659,
"volume_molar": 9.431804486297134,
"formula_full": "Hg4 Te8 C8 N8 F64",
"formula_reduced": "HgTe2C2(NF8)2",
"formula_anonymous": "AB2C2D2E16",
"energy": -459.05632692,
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"spacegroup": 61
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{
"id": "mp-1102153",
"created_at": "2022-09-04T14:41:54.256727Z",
"structure_string": "Ba2 Fe4 Se6\n1.0\n4.566781 -6.034954 0.000000\n4.566781 6.034954 0.000000\n0.000000 0.000000 5.463671\nBa Fe Se\n2 4 6\ndirect\n0.314167 0.685833 0.750000 Ba\n0.685833 0.314167 0.250000 Ba\n0.138795 0.138795 0.000000 Fe\n0.138795 0.138795 0.500000 Fe\n0.861205 0.861205 0.000000 Fe\n0.861205 0.861205 0.500000 Fe\n0.866322 0.133678 0.750000 Se\n0.133678 0.866322 0.250000 Se\n0.410040 0.170641 0.750000 Se\n0.170641 0.410040 0.250000 Se\n0.589960 0.829359 0.250000 Se\n0.829359 0.589960 0.750000 Se\n",
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"density": 5.358270392429783,
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"formula_full": "Ba2 Fe4 Se6",
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"spacegroup": 63
},
{
"id": "mp-18840",
"created_at": "2022-09-04T14:41:59.053922Z",
"structure_string": "Ba3 Mn3 O9\n1.0\n7.348827 -2.883041 0.000000\n7.348827 2.883041 0.000000\n6.217772 0.000000 4.863794\nBa Mn O\n3 3 9\ndirect\n0.779254 0.779254 0.779254 Ba\n0.220746 0.220746 0.220746 Ba\n0.000000 0.000000 0.000000 Ba\n0.618797 0.618797 0.618797 Mn\n0.381203 0.381203 0.381203 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.294532 0.294532 0.735789 O\n0.735789 0.294532 0.294532 O\n0.294532 0.735789 0.294532 O\n0.264211 0.705468 0.705468 O\n0.705468 0.705468 0.264211 O\n0.705468 0.264211 0.705468 O\n",
"nsites": 15,
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],
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"density": 5.807425938119476,
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"volume": 206.09811068194765,
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"formula_full": "Ba3 Mn3 O9",
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"spacegroup": 166
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{
"id": "mp-643573",
"created_at": "2022-09-04T14:41:54.523740Z",
"structure_string": "Mg6 Mn2 H14\n1.0\n2.337440 -4.048564 0.000000\n2.337440 4.048564 0.000000\n0.000000 0.000000 10.271229\nMg Mn H\n6 2 14\ndirect\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.333333 0.666667 0.433795 Mg\n0.666667 0.333333 0.566205 Mg\n0.666667 0.333333 0.933795 Mg\n0.333333 0.666667 0.066205 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.163054 0.836946 0.906936 H\n0.163054 0.326108 0.906936 H\n0.673892 0.836946 0.906936 H\n0.836946 0.163054 0.093064 H\n0.836946 0.673892 0.093064 H\n0.326108 0.163054 0.093064 H\n0.836946 0.163054 0.406936 H\n0.836946 0.673892 0.406936 H\n0.326108 0.163054 0.406936 H\n0.163054 0.836946 0.593064 H\n0.163054 0.326108 0.593064 H\n0.673892 0.836946 0.593064 H\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
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{
"id": "mp-1105993",
"created_at": "2022-09-04T14:41:58.926711Z",
"structure_string": "Tb12 Ni4 Sn2\n1.0\n-4.734304 -4.904077 5.012041\n-4.734304 4.904077 -5.012041\n4.734304 -4.904077 -5.012041\nTb Ni Sn\n12 4 2\ndirect\n0.705695 0.265069 0.970764 Tb\n0.294305 0.734931 0.029236 Tb\n0.705695 0.734931 0.440626 Tb\n0.294305 0.265069 0.559374 Tb\n0.810500 0.135424 0.324924 Tb\n0.810500 0.485576 0.675076 Tb\n0.189500 0.864576 0.675076 Tb\n0.189500 0.514424 0.324924 Tb\n0.604876 0.786001 0.818875 Tb\n0.967127 0.786001 0.181125 Tb\n0.032873 0.213999 0.818875 Tb\n0.395124 0.213999 0.181125 Tb\n0.851525 0.500000 0.351525 Ni\n0.148475 0.500000 0.648475 Ni\n0.000000 0.121718 0.121718 Ni\n0.000000 0.878282 0.878282 Ni\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 18,
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"density": 8.488087974906016,
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"formula_full": "Tb12 Ni4 Sn2",
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{
"id": "mp-13532",
"created_at": "2022-09-04T14:42:02.830113Z",
"structure_string": "La2 Zn1 Ni2\n1.0\n-2.194537 2.767142 4.241854\n2.194537 -2.767142 4.241854\n2.194537 2.767142 -4.241854\nLa Zn Ni\n2 1 2\ndirect\n0.699150 0.199150 0.500000 La\n0.300850 0.800850 0.500000 La\n0.000000 0.000000 0.000000 Zn\n0.742234 0.500000 0.242234 Ni\n0.257766 0.500000 0.757766 Ni\n",
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{
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