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{
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{
"id": "mp-1221388",
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{
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"structure_string": "Cs8 Ba4 O8\n1.0\n7.051143 0.000000 0.000000\n0.000000 7.357108 0.000000\n0.000000 0.000000 11.504518\nCs Ba O\n8 4 8\ndirect\n0.412476 0.596767 0.159106 Cs\n0.587524 0.096767 0.159106 Cs\n0.087524 0.096767 0.340894 Cs\n0.912476 0.596767 0.340894 Cs\n0.087524 0.403233 0.659106 Cs\n0.912476 0.903233 0.659106 Cs\n0.412476 0.903233 0.840894 Cs\n0.587524 0.403233 0.840894 Cs\n0.026706 0.250000 0.000000 Ba\n0.973294 0.750000 0.000000 Ba\n0.473294 0.750000 0.500000 Ba\n0.526706 0.250000 0.500000 Ba\n0.193080 0.975428 0.105828 O\n0.806920 0.475428 0.105828 O\n0.306920 0.475428 0.394172 O\n0.693080 0.975428 0.394172 O\n0.306920 0.024572 0.605828 O\n0.693080 0.524572 0.605828 O\n0.193080 0.524572 0.894172 O\n0.806920 0.024572 0.894172 O\n",
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{
"id": "mp-1190671",
"created_at": "2022-09-04T14:45:57.486607Z",
"structure_string": "Cs2 Yb4 Cu6 Se10\n1.0\n2.076151 -7.355677 0.000000\n2.076151 7.355677 0.000000\n0.000000 0.000000 17.551966\nCs Yb Cu Se\n2 4 6 10\ndirect\n0.060462 0.939538 0.250000 Cs\n0.939538 0.060462 0.750000 Cs\n0.804063 0.195937 0.089182 Yb\n0.195937 0.804063 0.910818 Yb\n0.804063 0.195937 0.410818 Yb\n0.195937 0.804063 0.589182 Yb\n0.345885 0.654115 0.250000 Cu\n0.654115 0.345885 0.750000 Cu\n0.584914 0.415086 0.467822 Cu\n0.415086 0.584914 0.532178 Cu\n0.584914 0.415086 0.032178 Cu\n0.415086 0.584914 0.967822 Cu\n0.774484 0.225516 0.250000 Se\n0.225516 0.774484 0.750000 Se\n0.560004 0.439996 0.893202 Se\n0.439996 0.560004 0.106798 Se\n0.560004 0.439996 0.606798 Se\n0.439996 0.560004 0.393202 Se\n0.838692 0.161308 0.929179 Se\n0.161308 0.838692 0.070821 Se\n0.838692 0.161308 0.570821 Se\n0.161308 0.838692 0.429179 Se\n",
"nsites": 22,
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"elements": [
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"formula_full": "Cs2 Yb4 Cu6 Se10",
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{
"id": "mp-1191145",
"created_at": "2022-09-04T14:45:57.502737Z",
"structure_string": "Rb4 La2 Nb4 O14\n1.0\n2.887010 -11.351023 0.000000\n2.887010 11.351023 0.000000\n0.000000 0.000000 5.771610\nRb La Nb O\n4 2 4 14\ndirect\n0.930529 0.547255 0.250000 Rb\n0.452745 0.069471 0.750000 Rb\n0.069471 0.452745 0.750000 Rb\n0.547255 0.930529 0.250000 Rb\n0.261749 0.261749 0.750000 La\n0.738251 0.738251 0.250000 La\n0.342512 0.155796 0.250000 Nb\n0.844204 0.657488 0.750000 Nb\n0.657488 0.844204 0.750000 Nb\n0.155796 0.342512 0.250000 Nb\n0.699547 0.699547 0.750000 O\n0.300453 0.300453 0.250000 O\n0.945807 0.593917 0.750000 O\n0.406083 0.054193 0.250000 O\n0.054193 0.406083 0.250000 O\n0.593917 0.945807 0.750000 O\n0.586764 0.413236 0.500000 O\n0.586764 0.413236 0.000000 O\n0.413236 0.586764 0.500000 O\n0.413236 0.586764 0.000000 O\n0.073390 0.926610 0.500000 O\n0.073390 0.926610 0.000000 O\n0.926610 0.073390 0.500000 O\n0.926610 0.073390 0.000000 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"volume": 378.2772862200483,
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"formula_full": "Rb4 La2 Nb4 O14",
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"energy": -195.5028637,
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"updated_at": "2021-11-28T01:37:13.197000Z",
"spacegroup": 63
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{
"id": "mp-1185761",
"created_at": "2022-09-04T14:45:57.524979Z",
"structure_string": "Mg2 Cd1 Pd1\n1.0\n0.000000 3.320142 3.320142\n3.320142 0.000000 3.320142\n3.320142 3.320142 0.000000\nMg Cd Pd\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Mg2 Cd1 Pd1",
"formula_reduced": "Mg2CdPd",
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{
"id": "mp-764505",
"created_at": "2022-09-04T14:45:57.556949Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n9.041582 0.000000 0.000000\n0.000000 5.285258 0.000000\n0.000000 4.895262 10.077597\nLi Fe B O\n4 8 8 24\ndirect\n0.256358 0.442396 0.909296 Li\n0.743642 0.442396 0.409296 Li\n0.760881 0.004626 0.151964 Li\n0.239119 0.004626 0.651964 Li\n0.417468 0.966625 0.882053 Fe\n0.421155 0.534097 0.627594 Fe\n0.578845 0.534097 0.127594 Fe\n0.582532 0.966625 0.382053 Fe\n0.900684 0.028760 0.636585 Fe\n0.087538 0.457558 0.374166 Fe\n0.912462 0.457558 0.874166 Fe\n0.099316 0.028760 0.136585 Fe\n0.415652 0.462401 0.377997 B\n0.573887 0.053555 0.622313 B\n0.426113 0.053555 0.122313 B\n0.584348 0.462401 0.877997 B\n0.912774 0.526015 0.132708 B\n0.920623 0.952919 0.377023 B\n0.079377 0.952919 0.877023 B\n0.087226 0.526015 0.632708 B\n0.284147 0.338539 0.377125 O\n0.435675 0.828769 0.090594 O\n0.297415 0.198961 0.103352 O\n0.443366 0.133444 0.665383 O\n0.546135 0.391841 0.329803 O\n0.453865 0.391841 0.829803 O\n0.430280 0.651306 0.432247 O\n0.569720 0.651306 0.932247 O\n0.702585 0.198961 0.603352 O\n0.564325 0.828769 0.590594 O\n0.556634 0.133444 0.165383 O\n0.778225 0.643544 0.141223 O\n0.715853 0.338539 0.877125 O\n0.949138 0.844258 0.851452 O\n0.926277 0.176616 0.412899 O\n0.786432 0.847336 0.361563 O\n0.919104 0.316940 0.087045 O\n0.080896 0.316940 0.587045 O\n0.039249 0.613825 0.174856 O\n0.960751 0.613825 0.674856 O\n0.050862 0.844258 0.351452 O\n0.213568 0.847336 0.861563 O\n0.073723 0.176616 0.912899 O\n0.221775 0.643544 0.641223 O\n",
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"formula_full": "Li4 Fe8 B8 O24",
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"spacegroup": 7
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{
"id": "mp-1232269",
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"structure_string": "Sm2 S4\n1.0\n0.000000 3.939227 3.939227\n3.939227 0.000000 3.939227\n3.939227 3.939227 0.000000\nSm S\n2 4\ndirect\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Sm\n0.625000 0.625000 0.125000 S\n0.625000 0.125000 0.625000 S\n0.125000 0.625000 0.625000 S\n0.625000 0.625000 0.625000 S\n",
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"formula_full": "Sm2 S4",
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{
"id": "mp-759170",
"created_at": "2022-09-04T14:45:57.617314Z",
"structure_string": "Li8 Mn12 F32\n1.0\n10.368960 0.000000 0.000000\n0.000000 6.094734 0.000000\n0.000000 0.698444 10.918177\nLi Mn F\n8 12 32\ndirect\n0.052255 0.876388 0.792050 Li\n0.447745 0.876388 0.292050 Li\n0.645852 0.643202 0.878476 Li\n0.854148 0.643202 0.378476 Li\n0.145852 0.356798 0.621524 Li\n0.354148 0.356798 0.121524 Li\n0.552255 0.123612 0.707950 Li\n0.947745 0.123612 0.207950 Li\n0.364018 0.885974 0.965131 Mn\n0.135982 0.885974 0.465131 Mn\n0.356761 0.641680 0.715219 Mn\n0.627896 0.644509 0.555360 Mn\n0.143239 0.641680 0.215219 Mn\n0.872104 0.644509 0.055360 Mn\n0.127896 0.355491 0.944640 Mn\n0.856761 0.358320 0.784781 Mn\n0.372104 0.355491 0.444640 Mn\n0.643239 0.358320 0.284781 Mn\n0.864018 0.114026 0.534869 Mn\n0.635982 0.114026 0.034869 Mn\n0.495006 0.862897 0.630867 F\n0.237831 0.859773 0.809996 F\n0.011146 0.896824 0.620075 F\n0.737593 0.850045 0.966840 F\n0.004994 0.862897 0.130867 F\n0.262169 0.859773 0.309996 F\n0.488854 0.896824 0.120075 F\n0.762407 0.850045 0.466840 F\n0.468304 0.638699 0.875067 F\n0.983379 0.604067 0.881422 F\n0.722124 0.604126 0.724102 F\n0.031696 0.638699 0.375067 F\n0.516621 0.604067 0.381422 F\n0.251406 0.604905 0.545856 F\n0.777876 0.604126 0.224102 F\n0.248594 0.604905 0.045856 F\n0.751406 0.395095 0.954144 F\n0.222124 0.395874 0.775898 F\n0.748594 0.395095 0.454144 F\n0.483379 0.395933 0.618578 F\n0.968304 0.361301 0.624933 F\n0.277876 0.395874 0.275898 F\n0.016621 0.395933 0.118578 F\n0.531696 0.361301 0.124933 F\n0.237593 0.149955 0.533160 F\n0.511146 0.103176 0.879925 F\n0.737831 0.140227 0.690004 F\n0.995006 0.137103 0.869133 F\n0.262407 0.149955 0.033160 F\n0.988854 0.103176 0.379925 F\n0.762169 0.140227 0.190004 F\n0.504994 0.137103 0.369133 F\n",
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"formula_full": "Li8 Mn12 F32",
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"spacegroup": 14
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{
"id": "mp-1075620",
"created_at": "2022-09-04T14:45:57.621801Z",
"structure_string": "Mg10 Si18\n1.0\n6.366337 0.000000 0.000000\n-2.549661 -6.843838 0.000000\n-2.726678 0.383918 -11.312981\nMg Si\n10 18\ndirect\n0.891775 0.000894 0.297507 Mg\n0.192619 0.882419 0.530332 Mg\n0.970973 0.280177 0.503932 Mg\n0.880846 0.567755 0.655293 Mg\n0.453600 0.319399 0.457856 Mg\n0.629304 0.806999 0.510660 Mg\n0.533115 0.909895 0.833032 Mg\n0.397925 0.901519 0.082664 Mg\n0.237985 0.190366 0.915734 Mg\n0.570656 0.560120 0.068412 Mg\n0.959486 0.792032 0.897018 Si\n0.078847 0.504462 0.060982 Si\n0.661056 0.124981 0.644113 Si\n0.020895 0.698794 0.210253 Si\n0.589704 0.496653 0.835593 Si\n0.634650 0.274429 0.247921 Si\n0.328245 0.216985 0.684726 Si\n0.474422 0.666472 0.278882 Si\n0.845969 0.305031 0.828641 Si\n0.380322 0.957069 0.319656 Si\n0.216205 0.236900 0.153423 Si\n0.873450 0.953045 0.060378 Si\n0.975550 0.965269 0.706277 Si\n0.115412 0.406695 0.297884 Si\n0.712808 0.232146 0.012373 Si\n0.202110 0.586451 0.875042 Si\n0.820215 0.599386 0.381638 Si\n0.351976 0.563888 0.649956 Si\n",
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{
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{
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}