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{
"id": "mp-1202649",
"created_at": "2022-09-04T14:46:39.548902Z",
"structure_string": "H12 Se8 N4 O24\n1.0\n6.293537 0.000000 0.000000\n0.000000 6.602271 0.000000\n0.000000 0.000000 18.792742\nH Se N O\n12 8 4 24\ndirect\n0.490945 0.250156 0.216198 H\n0.509055 0.750156 0.283802 H\n0.009055 0.749844 0.716198 H\n0.990945 0.249844 0.783802 H\n0.734312 0.193321 0.499120 H\n0.265688 0.693321 0.000880 H\n0.765688 0.806679 0.999120 H\n0.234312 0.306679 0.500880 H\n0.838057 0.012498 0.358499 H\n0.161943 0.512498 0.141501 H\n0.661943 0.987502 0.858499 H\n0.338057 0.487502 0.641501 H\n0.970173 0.449899 0.652124 Se\n0.029827 0.949899 0.847876 Se\n0.529827 0.550101 0.152124 Se\n0.470173 0.050101 0.347876 Se\n0.988831 0.451156 0.993263 Se\n0.011169 0.951156 0.506737 Se\n0.511169 0.548844 0.493263 Se\n0.488831 0.048844 0.006737 Se\n0.491745 0.976085 0.671369 N\n0.508255 0.476085 0.828631 N\n0.008255 0.023915 0.171369 N\n0.991745 0.523915 0.328631 N\n0.241117 0.425046 0.677978 O\n0.758884 0.925046 0.822022 O\n0.258883 0.574954 0.177978 O\n0.741116 0.074954 0.322022 O\n0.932108 0.710416 0.669672 O\n0.067892 0.210416 0.830328 O\n0.567892 0.289584 0.169672 O\n0.432108 0.789584 0.330328 O\n0.244908 0.549680 0.976486 O\n0.755092 0.049680 0.523514 O\n0.255092 0.450320 0.476486 O\n0.744908 0.950320 0.023514 O\n0.812942 0.623429 0.961450 O\n0.187058 0.123429 0.538550 O\n0.687058 0.376571 0.461450 O\n0.312942 0.876571 0.038550 O\n0.966509 0.441412 0.082393 O\n0.033491 0.941412 0.417607 O\n0.533491 0.558588 0.582393 O\n0.466509 0.058588 0.917607 O\n0.860092 0.315638 0.717209 O\n0.139908 0.815638 0.782791 O\n0.639908 0.684362 0.217209 O\n0.360092 0.184362 0.282791 O\n",
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"formula_full": "H12 Se8 N4 O24",
"formula_reduced": "H3Se2NO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 19
},
{
"id": "mp-772097",
"created_at": "2022-09-04T14:46:39.577727Z",
"structure_string": "Li4 Cr3 Fe5 O16\n1.0\n2.854142 4.994306 0.000000\n-2.854142 4.994306 0.000000\n0.000000 0.158603 9.512654\nLi Cr Fe O\n4 3 5 16\ndirect\n0.668573 0.668573 0.892027 Li\n0.997469 0.997469 0.994452 Li\n0.998452 0.998452 0.497533 Li\n0.332255 0.332255 0.394063 Li\n0.343603 0.826186 0.214382 Cr\n0.826186 0.343603 0.214382 Cr\n0.169307 0.169307 0.714990 Cr\n0.669031 0.669031 0.495157 Fe\n0.831878 0.831878 0.214455 Fe\n0.334834 0.334834 0.993224 Fe\n0.175697 0.655388 0.714683 Fe\n0.655388 0.175697 0.714683 Fe\n0.329373 0.832631 0.602396 O\n0.515296 0.515296 0.331892 O\n0.672394 0.672394 0.103908 O\n0.998338 0.998338 0.310437 O\n0.993413 0.993413 0.807600 O\n0.832631 0.329373 0.602396 O\n0.522269 0.959324 0.334939 O\n0.959324 0.522269 0.334939 O\n0.160714 0.160714 0.103439 O\n0.839183 0.839183 0.608727 O\n0.037822 0.480790 0.830376 O\n0.480790 0.037822 0.830376 O\n0.337026 0.337026 0.604668 O\n0.159069 0.673524 0.103985 O\n0.481317 0.481317 0.839615 O\n0.673524 0.159069 0.103985 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.10324656476640963,
"volume": 271.19546362969703,
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"formula_full": "Li4 Cr3 Fe5 O16",
"formula_reduced": "Li4Cr3Fe5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -209.600864,
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"spacegroup": 8
},
{
"id": "mp-1208768",
"created_at": "2022-09-04T14:46:39.582203Z",
"structure_string": "Sr2 Nd1 Cu2 Bi2 O8\n1.0\n-1.912845 1.912845 15.403611\n1.912845 -1.912845 15.403611\n1.912845 1.912845 -15.403611\nSr Nd Cu Bi O\n2 1 2 2 8\ndirect\n0.115120 0.115120 0.000000 Sr\n0.884880 0.884880 0.000000 Sr\n0.000000 0.000000 0.000000 Nd\n0.445431 0.445431 0.000000 Cu\n0.554569 0.554569 0.000000 Cu\n0.295804 0.295804 0.000000 Bi\n0.704196 0.704196 0.000000 Bi\n0.551705 0.051705 0.500000 O\n0.448295 0.948295 0.500000 O\n0.051705 0.551705 0.500000 O\n0.948295 0.448295 0.500000 O\n0.202513 0.202513 0.000000 O\n0.797487 0.797487 0.000000 O\n0.364612 0.364612 0.000000 O\n0.635388 0.635388 0.000000 O\n",
"nsites": 15,
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"elements": [
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"density": 7.310560002718672,
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"volume": 225.44577148119768,
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"formula_full": "Sr2 Nd1 Cu2 Bi2 O8",
"formula_reduced": "Sr2NdCu2(BiO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -95.60396544,
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"spacegroup": 139
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{
"id": "mp-1197159",
"created_at": "2022-09-04T14:46:38.631040Z",
"structure_string": "Fe8 P16 O56\n1.0\n12.965657 0.000000 0.000000\n0.000000 9.158852 0.000000\n0.000000 3.106035 9.210738\nFe P O\n8 16 56\ndirect\n0.254582 0.247509 0.755246 Fe\n0.754582 0.752491 0.744754 Fe\n0.745418 0.752491 0.244754 Fe\n0.245418 0.247509 0.255246 Fe\n0.084357 0.249861 0.999073 Fe\n0.584357 0.750139 0.500927 Fe\n0.915643 0.750139 0.000927 Fe\n0.415643 0.249861 0.499073 Fe\n0.287503 0.489400 0.932253 P\n0.787503 0.510600 0.567747 P\n0.712497 0.510600 0.067747 P\n0.212497 0.489400 0.432253 P\n0.035346 0.451138 0.231375 P\n0.535346 0.548862 0.268625 P\n0.964654 0.548862 0.768625 P\n0.464654 0.451138 0.731375 P\n0.276050 0.004363 0.076008 P\n0.776050 0.995637 0.423992 P\n0.723950 0.995637 0.923992 P\n0.223950 0.004363 0.576008 P\n0.451488 0.036048 0.274241 P\n0.951488 0.963952 0.225759 P\n0.548512 0.963952 0.725759 P\n0.048512 0.036048 0.774241 P\n0.215464 0.379023 0.879936 O\n0.715464 0.620977 0.620064 O\n0.784536 0.620977 0.120064 O\n0.284536 0.379023 0.379936 O\n0.314037 0.407380 0.091413 O\n0.814037 0.592620 0.408587 O\n0.685963 0.592620 0.908587 O\n0.185963 0.407380 0.591413 O\n0.243764 0.648868 0.903722 O\n0.743764 0.351132 0.596278 O\n0.756236 0.351132 0.096278 O\n0.256236 0.648868 0.403722 O\n0.392612 0.502422 0.842590 O\n0.892612 0.497578 0.657410 O\n0.607388 0.497578 0.157410 O\n0.107388 0.502422 0.342590 O\n0.987187 0.401914 0.894644 O\n0.487187 0.598086 0.605356 O\n0.012813 0.598086 0.105356 O\n0.512813 0.401914 0.394644 O\n0.941253 0.372999 0.310174 O\n0.441253 0.627001 0.189826 O\n0.058747 0.627001 0.689826 O\n0.558747 0.372999 0.810174 O\n0.106448 0.343994 0.172614 O\n0.606448 0.656006 0.327386 O\n0.893552 0.656006 0.827386 O\n0.393552 0.343994 0.672614 O\n0.207050 0.121421 0.124687 O\n0.707050 0.878579 0.375313 O\n0.792950 0.878579 0.875313 O\n0.292950 0.121421 0.624687 O\n0.180997 0.090792 0.424837 O\n0.680997 0.909208 0.075163 O\n0.819003 0.909208 0.575163 O\n0.319003 0.090792 0.924837 O\n0.218309 0.858934 0.084221 O\n0.718309 0.141066 0.415779 O\n0.781691 0.141066 0.915779 O\n0.281691 0.858934 0.584221 O\n0.368985 0.964927 0.189123 O\n0.868985 0.035073 0.310877 O\n0.631015 0.035073 0.810877 O\n0.131015 0.964927 0.689123 O\n0.483255 0.898484 0.404471 O\n0.983255 0.101516 0.095529 O\n0.516745 0.101516 0.595529 O\n0.016745 0.898484 0.904471 O\n0.538912 0.112177 0.176682 O\n0.038912 0.887823 0.323318 O\n0.461088 0.887823 0.823318 O\n0.961088 0.112177 0.676682 O\n0.113623 0.151441 0.831168 O\n0.613623 0.848559 0.668832 O\n0.886377 0.848559 0.168832 O\n0.386377 0.151441 0.331168 O\n",
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"volume": 1093.7800518502431,
"volume_molar": 8.233621790902827,
"formula_full": "Fe8 P16 O56",
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{
"id": "mp-662523",
"created_at": "2022-09-04T14:46:38.719950Z",
"structure_string": "Sr6 Te6 O18\n1.0\n5.955489 0.000000 0.000000\n-0.132846 9.199786 0.000000\n-0.009870 -4.307994 11.541211\nSr Te O\n6 6 18\ndirect\n0.046169 0.551132 0.110252 Sr\n0.544761 0.209566 0.547261 Sr\n0.526743 0.233482 0.031529 Sr\n0.498007 0.918901 0.212250 Sr\n0.002776 0.259142 0.286019 Sr\n0.987176 0.227082 0.788161 Sr\n0.997399 0.524739 0.622581 Te\n0.496374 0.544532 0.907222 Te\n0.522111 0.535356 0.326452 Te\n0.005433 0.992907 0.007701 Te\n0.466458 0.944932 0.682988 Te\n0.020274 0.949106 0.393336 Te\n0.508850 0.735604 0.322361 O\n0.718117 0.051273 0.650930 O\n0.779384 0.076966 0.381780 O\n0.451346 0.029153 0.844774 O\n0.268062 0.082189 0.644012 O\n0.770380 0.050768 0.118720 O\n0.248776 0.093208 0.383093 O\n0.247067 0.074873 0.112554 O\n0.752185 0.439393 0.218643 O\n0.745756 0.459237 0.957672 O\n0.398695 0.694571 0.045612 O\n0.021920 0.822032 0.235979 O\n0.875033 0.452121 0.470097 O\n0.956985 0.169349 0.967128 O\n0.817705 0.394373 0.681686 O\n0.286272 0.429353 0.220779 O\n0.286753 0.393661 0.918732 O\n0.887233 0.720897 0.694096 O\n",
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"formula_full": "Sr6 Te6 O18",
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{
"id": "mp-505271",
"created_at": "2022-09-04T14:46:38.728587Z",
"structure_string": "Ni4 Sb8 O24\n1.0\n4.718439 -0.000014 0.000016\n0.000046 -4.718714 9.366699\n0.000027 -9.437687 -0.000131\nNi Sb O\n4 8 24\ndirect\n0.499948 0.500046 0.999954 Ni\n0.999953 0.000003 0.499911 Ni\n0.500144 0.499954 0.499955 Ni\n0.999941 0.000015 0.000056 Ni\n0.500033 0.167683 0.166149 Sb\n0.500016 0.167660 0.666165 Sb\n0.999968 0.667671 0.166155 Sb\n0.999986 0.667671 0.666151 Sb\n0.499966 0.832341 0.833843 Sb\n0.499951 0.832317 0.333860 Sb\n0.000048 0.332324 0.333847 Sb\n0.000031 0.332324 0.833851 Sb\n0.190444 0.500009 0.845250 O\n0.190461 0.500006 0.345252 O\n0.809534 0.499984 0.154761 O\n0.809552 0.499982 0.654762 O\n0.309555 0.000018 0.345242 O\n0.309530 0.000012 0.845266 O\n0.690441 0.999988 0.154777 O\n0.690467 0.999995 0.654752 O\n0.197043 0.170850 0.013126 O\n0.197044 0.170841 0.513111 O\n0.802966 0.170862 0.316030 O\n0.802974 0.170849 0.816051 O\n0.302946 0.670866 0.013112 O\n0.302967 0.670834 0.513121 O\n0.697029 0.670872 0.816033 O\n0.697045 0.670861 0.316032 O\n0.802938 0.829146 0.986898 O\n0.802939 0.829136 0.486887 O\n0.197013 0.829146 0.683958 O\n0.197023 0.829134 0.183978 O\n0.697049 0.329164 0.986886 O\n0.697074 0.329132 0.486898 O\n0.302984 0.329158 0.183960 O\n0.302998 0.329147 0.683960 O\n",
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"formula_full": "Ni4 Sb8 O24",
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{
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