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{
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{
"id": "mp-1200969",
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"structure_string": "B12 Pb12 N4 O40\n1.0\n8.037449 0.000000 0.000000\n0.000000 10.569049 0.000000\n0.000000 0.000000 11.370934\nB Pb N O\n12 12 4 40\ndirect\n0.250000 0.154420 0.695541 B\n0.250000 0.654420 0.804459 B\n0.750000 0.845580 0.304459 B\n0.750000 0.345580 0.195541 B\n0.401824 0.122903 0.504978 B\n0.098176 0.622903 0.995022 B\n0.901824 0.877097 0.495022 B\n0.598176 0.377097 0.004978 B\n0.598176 0.877097 0.495022 B\n0.901824 0.377097 0.004978 B\n0.098176 0.122903 0.504978 B\n0.401824 0.622903 0.995022 B\n0.520310 0.585871 0.264965 Pb\n0.979690 0.085871 0.235035 Pb\n0.020310 0.414129 0.735035 Pb\n0.479690 0.914129 0.764965 Pb\n0.479690 0.414129 0.735035 Pb\n0.020310 0.914129 0.764965 Pb\n0.979690 0.585871 0.264965 Pb\n0.520310 0.085871 0.235035 Pb\n0.750000 0.277822 0.461892 Pb\n0.750000 0.777822 0.038108 Pb\n0.250000 0.722178 0.538108 Pb\n0.250000 0.222178 0.961892 Pb\n0.250000 0.384413 0.407478 N\n0.250000 0.884413 0.092522 N\n0.750000 0.615587 0.592522 N\n0.750000 0.115587 0.907478 N\n0.404268 0.151963 0.623067 O\n0.095732 0.651963 0.876933 O\n0.904268 0.848037 0.376933 O\n0.595732 0.348037 0.123067 O\n0.595732 0.848037 0.376933 O\n0.904268 0.348037 0.123067 O\n0.095732 0.151963 0.623067 O\n0.404268 0.651963 0.876933 O\n0.250000 0.046240 0.778596 O\n0.250000 0.546240 0.721404 O\n0.750000 0.953760 0.221404 O\n0.750000 0.453760 0.278596 O\n0.250000 0.274085 0.764822 O\n0.250000 0.774085 0.735178 O\n0.750000 0.725915 0.235178 O\n0.750000 0.225915 0.264822 O\n0.544634 0.122086 0.439163 O\n0.955366 0.622086 0.060837 O\n0.044634 0.877914 0.560837 O\n0.455366 0.377914 0.939163 O\n0.455366 0.877914 0.560837 O\n0.044634 0.377914 0.939163 O\n0.955366 0.122086 0.439163 O\n0.544634 0.622086 0.060837 O\n0.250000 0.102071 0.447012 O\n0.250000 0.602071 0.052988 O\n0.750000 0.897929 0.552988 O\n0.750000 0.397929 0.947012 O\n0.250000 0.363229 0.297732 O\n0.250000 0.863229 0.202268 O\n0.750000 0.636771 0.702268 O\n0.750000 0.136771 0.797732 O\n0.386995 0.397631 0.462220 O\n0.113005 0.897631 0.037780 O\n0.886995 0.602369 0.537780 O\n0.613005 0.102369 0.962220 O\n0.613005 0.602369 0.537780 O\n0.886995 0.102369 0.962220 O\n0.113005 0.397631 0.462220 O\n0.386995 0.897631 0.037780 O\n",
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],
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"volume": 965.9402882445545,
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"formula_full": "B12 Pb12 N4 O40",
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"energy": -493.71767719,
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"updated_at": "2021-11-28T01:36:53.003000Z",
"spacegroup": 62
},
{
"id": "mp-1786164",
"created_at": "2022-09-04T14:45:06.356435Z",
"structure_string": "Sn2 F8\n1.0\n4.585103 0.002972 -2.104022\n-1.030608 4.411424 -2.221946\n0.257441 0.160751 6.535646\nSn F\n2 8\ndirect\n0.996273 0.498692 0.997267 Sn\n0.498993 0.000074 0.998244 Sn\n0.875586 0.357346 0.215388 F\n0.636883 0.157234 0.774778 F\n0.131095 0.639616 0.781218 F\n0.147187 0.139696 0.782471 F\n0.350209 0.842458 0.224169 F\n0.374758 0.343255 0.225090 F\n0.839784 0.857986 0.215134 F\n0.633879 0.656281 0.773709 F\n",
"nsites": 10,
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"elements": [
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"volume": 136.58952326922952,
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"formula_full": "Sn2 F8",
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"formula_anonymous": "AB4",
"energy": -49.09166882999999,
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},
{
"id": "mp-779773",
"created_at": "2022-09-04T14:45:06.486943Z",
"structure_string": "Na40 Gd8 O32\n1.0\n6.072864 0.000000 0.000000\n0.000000 11.868860 0.000000\n0.000000 0.000000 18.457763\nNa Gd O\n40 8 32\ndirect\n0.897505 0.920469 0.426483 Na\n0.602495 0.920469 0.926483 Na\n0.410336 0.941903 0.760062 Na\n0.089664 0.941903 0.260062 Na\n0.133490 0.811611 0.989805 Na\n0.366510 0.811611 0.489805 Na\n0.914892 0.801885 0.817728 Na\n0.585108 0.801885 0.317728 Na\n0.428869 0.801096 0.151229 Na\n0.071131 0.801096 0.651229 Na\n0.928869 0.698904 0.151229 Na\n0.571131 0.698904 0.651229 Na\n0.085108 0.698115 0.317728 Na\n0.414892 0.698115 0.817728 Na\n0.633490 0.688389 0.989805 Na\n0.866510 0.688389 0.489805 Na\n0.589664 0.558097 0.260062 Na\n0.910336 0.558097 0.760062 Na\n0.102495 0.579531 0.926483 Na\n0.397505 0.579531 0.426483 Na\n0.897505 0.420469 0.073517 Na\n0.602495 0.420469 0.573517 Na\n0.089664 0.441903 0.239938 Na\n0.410336 0.441903 0.739938 Na\n0.366510 0.311611 0.010195 Na\n0.133490 0.311611 0.510195 Na\n0.585108 0.301885 0.182272 Na\n0.914892 0.301885 0.682272 Na\n0.428869 0.301096 0.348771 Na\n0.071131 0.301096 0.848771 Na\n0.928869 0.198904 0.348771 Na\n0.571131 0.198904 0.848771 Na\n0.414892 0.198115 0.682272 Na\n0.085108 0.198115 0.182272 Na\n0.633490 0.188389 0.510195 Na\n0.866510 0.188389 0.010195 Na\n0.910336 0.058097 0.739938 Na\n0.589664 0.058097 0.239938 Na\n0.102495 0.079531 0.573517 Na\n0.397505 0.079531 0.073517 Na\n0.864197 0.957145 0.115298 Gd\n0.635803 0.957145 0.615298 Gd\n0.364197 0.542855 0.115298 Gd\n0.135803 0.542855 0.615298 Gd\n0.864197 0.457145 0.384702 Gd\n0.635803 0.457145 0.884702 Gd\n0.364197 0.042855 0.384702 Gd\n0.135803 0.042855 0.884702 Gd\n0.209500 0.950983 0.135316 O\n0.290500 0.950983 0.635316 O\n0.753329 0.863734 0.210677 O\n0.746671 0.863734 0.710677 O\n0.776834 0.853206 0.024057 O\n0.723166 0.853206 0.524057 O\n0.238031 0.865086 0.371248 O\n0.261969 0.865086 0.871248 O\n0.738031 0.634914 0.371248 O\n0.761969 0.634914 0.871248 O\n0.276834 0.646794 0.024057 O\n0.223166 0.646794 0.524057 O\n0.253329 0.636266 0.210677 O\n0.246671 0.636266 0.710677 O\n0.709500 0.549017 0.135316 O\n0.790500 0.549017 0.635316 O\n0.290500 0.450983 0.864684 O\n0.209500 0.450983 0.364684 O\n0.746671 0.363734 0.789323 O\n0.753329 0.363734 0.289323 O\n0.723166 0.353206 0.975943 O\n0.776834 0.353206 0.475943 O\n0.238031 0.365086 0.128752 O\n0.261969 0.365086 0.628752 O\n0.761969 0.134914 0.628752 O\n0.738031 0.134914 0.128752 O\n0.276834 0.146794 0.475943 O\n0.223166 0.146794 0.975943 O\n0.253329 0.136266 0.289323 O\n0.246671 0.136266 0.789323 O\n0.709500 0.049017 0.364684 O\n0.790500 0.049017 0.864684 O\n",
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"volume": 1330.3981360488986,
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"formula_full": "Na40 Gd8 O32",
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},
{
"id": "mp-1209469",
"created_at": "2022-09-04T14:45:06.569685Z",
"structure_string": "Rb8 Fe4 O2\n1.0\n0.000000 7.260411 7.260411\n7.260411 0.000000 7.260411\n7.260411 7.260411 0.000000\nRb Fe O\n8 4 2\ndirect\n0.357001 0.357001 0.357001 Rb\n0.357001 0.357001 0.928998 Rb\n0.357001 0.928998 0.357001 Rb\n0.892999 0.892999 0.321002 Rb\n0.892999 0.892999 0.892999 Rb\n0.928998 0.357001 0.357001 Rb\n0.892999 0.321002 0.892999 Rb\n0.321002 0.892999 0.892999 Rb\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
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],
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"density": 2.037310052368335,
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"volume": 765.4443362999377,
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"formula_full": "Rb8 Fe4 O2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "mp-771019",
"created_at": "2022-09-04T14:45:07.070520Z",
"structure_string": "Li8 Co4 B4 O16\n1.0\n5.106004 0.000000 0.000000\n0.000000 6.425076 0.000000\n0.000000 0.966072 10.639125\nLi Co B O\n8 4 4 16\ndirect\n0.652458 0.899615 0.792417 Li\n0.847542 0.899615 0.292417 Li\n0.827743 0.782606 0.570665 Li\n0.672257 0.782606 0.070665 Li\n0.327743 0.217394 0.929335 Li\n0.172257 0.217394 0.429335 Li\n0.152458 0.100385 0.707583 Li\n0.347542 0.100385 0.207583 Li\n0.840245 0.497070 0.845891 Co\n0.340245 0.502930 0.654109 Co\n0.659755 0.497070 0.345891 Co\n0.159755 0.502930 0.154109 Co\n0.176344 0.803899 0.936993 B\n0.323656 0.803899 0.436993 B\n0.676344 0.196101 0.563007 B\n0.823656 0.196101 0.063007 B\n0.301432 0.944578 0.856404 O\n0.198568 0.944578 0.356404 O\n0.909552 0.752096 0.923079 O\n0.590448 0.752096 0.423079 O\n0.193160 0.707514 0.541962 O\n0.658858 0.612354 0.711682 O\n0.306840 0.707514 0.041962 O\n0.841142 0.612354 0.211682 O\n0.158858 0.387646 0.788318 O\n0.693160 0.292486 0.958038 O\n0.341142 0.387646 0.288318 O\n0.806840 0.292486 0.458038 O\n0.409552 0.247904 0.576921 O\n0.090448 0.247904 0.076921 O\n0.801432 0.055422 0.643596 O\n0.698568 0.055422 0.143596 O\n",
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"formula_full": "Li8 Co4 B4 O16",
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},
{
"id": "mp-29279",
"created_at": "2022-09-04T14:45:07.232192Z",
"structure_string": "Cu2 Cl2 F20\n1.0\n9.377537 0.000000 0.000000\n0.000000 5.310968 0.000000\n0.000000 1.301518 7.424221\nCu Cl F\n2 2 20\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.127182 0.616683 0.617525 F\n0.872818 0.383317 0.382475 F\n0.890494 0.733384 0.537335 F\n0.058835 0.686485 0.310269 F\n0.390494 0.266616 0.962665 F\n0.349788 0.895716 0.394272 F\n0.441165 0.686485 0.810269 F\n0.895823 0.766385 0.923367 F\n0.372818 0.616683 0.117525 F\n0.650212 0.104284 0.605728 F\n0.604177 0.766385 0.423367 F\n0.109506 0.266616 0.462665 F\n0.627182 0.383317 0.882475 F\n0.558835 0.313515 0.189731 F\n0.849788 0.104284 0.105728 F\n0.150212 0.895716 0.894272 F\n0.609506 0.733384 0.037335 F\n0.395823 0.233615 0.576633 F\n0.104177 0.233615 0.076633 F\n0.941165 0.313515 0.689731 F\n",
"nsites": 24,
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"volume": 369.7544098648206,
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"formula_full": "Cu2 Cl2 F20",
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},
{
"id": "mp-573727",
"created_at": "2022-09-04T14:45:07.275329Z",
"structure_string": "Bi32 Sb4 Au4 Br36\n1.0\n15.586624 0.000000 0.000000\n0.000000 10.937210 0.000000\n0.000000 0.516887 15.231409\nBi Sb Au Br\n32 4 4 36\ndirect\n0.140989 0.047966 0.800274 Bi\n0.357805 0.938865 0.694819 Bi\n0.644894 0.307254 0.022146 Bi\n0.863834 0.549986 0.643064 Bi\n0.640989 0.952034 0.699726 Bi\n0.363834 0.450014 0.856936 Bi\n0.859011 0.952034 0.199726 Bi\n0.683331 0.578666 0.935195 Bi\n0.636166 0.549986 0.143064 Bi\n0.857805 0.061135 0.805181 Bi\n0.051747 0.230683 0.473212 Bi\n0.948253 0.769317 0.526788 Bi\n0.642195 0.061135 0.305181 Bi\n0.551747 0.769317 0.026788 Bi\n0.359011 0.047966 0.300274 Bi\n0.144894 0.692746 0.477854 Bi\n0.448253 0.230683 0.973212 Bi\n0.816669 0.578666 0.435195 Bi\n0.931405 0.379857 0.330148 Bi\n0.068595 0.620143 0.669852 Bi\n0.008981 0.337960 0.944832 Bi\n0.136166 0.450014 0.356936 Bi\n0.991019 0.662040 0.055168 Bi\n0.568595 0.379857 0.830148 Bi\n0.355106 0.692746 0.977854 Bi\n0.431405 0.620143 0.169852 Bi\n0.183331 0.421334 0.564805 Bi\n0.855106 0.307254 0.522146 Bi\n0.316669 0.421334 0.064805 Bi\n0.491019 0.337960 0.444832 Bi\n0.142195 0.938865 0.194819 Bi\n0.508981 0.662040 0.555168 Bi\n0.496645 0.228513 0.271111 Sb\n0.003355 0.228513 0.771111 Sb\n0.996645 0.771487 0.228889 Sb\n0.503355 0.771487 0.728889 Sb\n0.006407 0.376938 0.623987 Au\n0.993593 0.623062 0.376013 Au\n0.506407 0.623062 0.876013 Au\n0.493593 0.376938 0.123987 Au\n0.645197 0.174141 0.478835 Br\n0.370813 0.508853 0.372653 Br\n0.387402 0.484855 0.629484 Br\n0.870813 0.491147 0.127347 Br\n0.612598 0.515145 0.370516 Br\n0.502788 0.871146 0.322481 Br\n0.636582 0.020627 0.119193 Br\n0.130123 0.998302 0.619331 Br\n0.363418 0.979373 0.880807 Br\n0.843686 0.825214 0.023969 Br\n0.497212 0.128854 0.677519 Br\n0.854803 0.174141 0.978835 Br\n0.249094 0.741497 0.257182 Br\n0.369877 0.998302 0.119331 Br\n0.629187 0.491147 0.627347 Br\n0.343686 0.174786 0.476031 Br\n0.156314 0.174786 0.976031 Br\n0.744350 0.762462 0.264029 Br\n0.112598 0.484855 0.129484 Br\n0.997212 0.871146 0.822481 Br\n0.255650 0.237538 0.735971 Br\n0.244350 0.237538 0.235971 Br\n0.136582 0.979373 0.380807 Br\n0.755650 0.762462 0.764029 Br\n0.656314 0.825214 0.523969 Br\n0.869877 0.001698 0.380669 Br\n0.863418 0.020627 0.619193 Br\n0.750906 0.258503 0.742818 Br\n0.630123 0.001698 0.880669 Br\n0.002788 0.128854 0.177519 Br\n0.749094 0.258503 0.242818 Br\n0.129187 0.508853 0.872653 Br\n0.354803 0.825859 0.521165 Br\n0.145197 0.825859 0.021165 Br\n0.887402 0.515145 0.870516 Br\n0.250906 0.741497 0.757182 Br\n",
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"elements": [
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