{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=83","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=81","results":[{"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","nsites":48,"nelements":4,"elements":["H","Se","N","O"],"chemical_system":"H-N-O-Se","density":2.3047032774152236,"density_atomic":0.061469962683868166,"volume":780.8691904834498,"volume_molar":9.79688370883039,"formula_full":"H12 Se8 N4 O24","formula_reduced":"H3Se2NO6","formula_anonymous":"AB2C3D6","energy":-246.0961574,"energy_per_atom":-5.127003279166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-229.60815740000004,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.5711987,"is_theoretical":false,"updated_at":"2021-11-28T01:37:47.651000Z","spacegroup":19},{"id":"mp-573743","created_at":"2022-09-04T14:46:30.850890Z","structure_string":"Ce6 C2 I10\n1.0\n7.890280 0.000000 0.000000\n-2.461990 9.416515 0.000000\n-1.114884 -3.338687 9.122432\nCe C I\n6 2 10\ndirect\n0.108262 0.040143 0.778343 Ce\n0.381795 0.133365 0.179739 Ce\n0.891738 0.959857 0.221657 Ce\n0.032985 0.737298 0.924572 Ce\n0.967015 0.262702 0.075428 Ce\n0.618205 0.866635 0.820261 Ce\n0.910801 0.969083 0.958174 C\n0.089199 0.030917 0.041826 C\n0.189023 0.727419 0.635666 I\n0.089357 0.374891 0.818033 I\n0.454555 0.806287 0.094359 I\n0.257818 0.086139 0.465044 I\n0.545445 0.193713 0.905641 I\n0.810977 0.272581 0.364334 I\n0.349908 0.458645 0.274256 I\n0.910643 0.625109 0.181967 I\n0.650092 0.541355 0.725744 I\n0.742182 0.913861 0.534956 I\n","nsites":18,"nelements":3,"elements":["Ce","C","I"],"chemical_system":"C-Ce-I","density":5.227593892577284,"density_atomic":0.026557014618720984,"volume":677.7870275867213,"volume_molar":22.67627158571799,"formula_full":"Ce6 C2 I10","formula_reduced":"Ce3CI5","formula_anonymous":"AB3C5","energy":-94.28154495,"energy_per_atom":-5.237863608333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.49154495,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9908324,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.615000Z","spacegroup":2},{"id":"mp-18246","created_at":"2022-09-04T14:46:34.338240Z","structure_string":"K12 Mn2 Te8\n1.0\n5.504268 -9.533672 0.000000\n5.504268 9.533672 0.000000\n0.000000 0.000000 8.511260\nK Mn Te\n12 2 8\ndirect\n0.147692 0.852308 0.545149 K\n0.295384 0.147692 0.045149 K\n0.852308 0.704616 0.045149 K\n0.147692 0.295384 0.545149 K\n0.704616 0.852308 0.545149 K\n0.852308 0.147692 0.045149 K\n0.526017 0.473983 0.364657 K\n0.052033 0.526017 0.864657 K\n0.473983 0.947967 0.864657 K\n0.526017 0.052033 0.364657 K\n0.947967 0.473983 0.364657 K\n0.473983 0.526017 0.864657 K\n0.333333 0.666667 0.249877 Mn\n0.666667 0.333333 0.749877 Mn\n0.333333 0.666667 0.576835 Te\n0.666667 0.333333 0.076835 Te\n0.194686 0.805314 0.148456 Te\n0.389371 0.194686 0.648456 Te\n0.805314 0.610629 0.648456 Te\n0.194686 0.389371 0.148456 Te\n0.610629 0.805314 0.148456 Te\n0.805314 0.194686 0.648456 Te\n","nsites":22,"nelements":3,"elements":["K","Mn","Te"],"chemical_system":"K-Mn-Te","density":2.974036382181248,"density_atomic":0.02462856171427632,"volume":893.2718140518683,"volume_molar":24.451857278004077,"formula_full":"K12 Mn2 Te8","formula_reduced":"K6MnTe4","formula_anonymous":"AB4C6","energy":-80.33653816,"energy_per_atom":-3.6516608254545457,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.96053816,"band_gap":1.6690999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":9.998498,"is_theoretical":false,"updated_at":"2021-11-28T01:37:33.579000Z","spacegroup":186},{"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","nsites":80,"nelements":3,"elements":["Fe","P","O"],"chemical_system":"Fe-O-P","density":2.790853524198534,"density_atomic":0.07314084752658603,"volume":1093.7800518502431,"volume_molar":8.233621790902827,"formula_full":"Fe8 P16 O56","formula_reduced":"FeP2O7","formula_anonymous":"AB2C7","energy":-603.83691371,"energy_per_atom":-7.547961421375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-547.31691371,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":47.9893241,"is_theoretical":false,"updated_at":"2021-11-28T01:37:42.757000Z","spacegroup":14},{"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","nsites":30,"nelements":3,"elements":["Sr","Te","O"],"chemical_system":"O-Sr-Te","density":4.147340853419161,"density_atomic":0.04744328167204974,"volume":632.3339984652432,"volume_molar":12.693347820304396,"formula_full":"Sr6 Te6 O18","formula_reduced":"SrTeO3","formula_anonymous":"ABC3","energy":-188.56173996,"energy_per_atom":-6.2853913320000006,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-176.19573996,"band_gap":3.1740000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002825,"is_theoretical":false,"updated_at":"2021-11-28T01:37:43.506000Z","spacegroup":1},{"id":"mp-542302","created_at":"2022-09-04T14:46:53.716023Z","structure_string":"Cu2 Bi6 Pb2 S12\n1.0\n4.041922 0.000000 0.000000\n0.000000 11.159235 0.000000\n0.000000 0.000000 11.807513\nCu Bi Pb S\n2 6 2 12\ndirect\n0.000000 0.460851 0.639242 Cu\n0.000000 0.539149 0.139242 Cu\n0.000000 0.921868 0.427212 Bi\n0.000000 0.078132 0.927212 Bi\n0.500000 0.564999 0.393674 Bi\n0.500000 0.435001 0.893674 Bi\n0.500000 0.212959 0.562209 Bi\n0.500000 0.787041 0.062209 Bi\n0.000000 0.253146 0.234258 Pb\n0.000000 0.746854 0.734258 Pb\n0.500000 0.798697 0.528732 S\n0.500000 0.201303 0.028732 S\n0.500000 0.107140 0.363585 S\n0.500000 0.892860 0.863585 S\n0.500000 0.448698 0.192982 S\n0.500000 0.551302 0.692982 S\n0.000000 0.689022 0.288530 S\n0.000000 0.310978 0.788530 S\n0.000000 0.378074 0.459097 S\n0.000000 0.621926 0.959097 S\n0.000000 0.055807 0.621430 S\n0.000000 0.944194 0.121430 S\n","nsites":22,"nelements":4,"elements":["Cu","Bi","Pb","S"],"chemical_system":"Bi-Cu-Pb-S","density":6.797599370589596,"density_atomic":0.0413087350871269,"volume":532.5750099488254,"volume_molar":14.57837125077376,"formula_full":"Cu2 Bi6 Pb2 S12","formula_reduced":"CuBi3PbS6","formula_anonymous":"ABC3D6","energy":-102.29407181,"energy_per_atom":-4.649730536818182,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-96.25807181,"band_gap":0.6246999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.00083,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.338000Z","spacegroup":26},{"id":"mp-23118","created_at":"2022-09-04T14:46:53.703790Z","structure_string":"Cs1 Er6 C1 I12\n1.0\n7.674574 -5.653744 0.000000\n7.674574 5.653744 0.000000\n3.509545 0.000000 8.862675\nCs Er C I\n1 6 1 12\ndirect\n0.500000 0.500000 0.500000 Cs\n0.028851 0.265107 0.911875 Er\n0.911875 0.028851 0.265107 Er\n0.734893 0.088125 0.971149 Er\n0.971149 0.734893 0.088125 Er\n0.088125 0.971149 0.734893 Er\n0.265107 0.911875 0.028851 Er\n0.000000 0.000000 0.000000 C\n0.580432 0.144653 0.281222 I\n0.281222 0.580432 0.144653 I\n0.144653 0.281222 0.580432 I\n0.419568 0.855347 0.718778 I\n0.718778 0.419568 0.855347 I\n0.855347 0.718778 0.419568 I\n0.788442 0.068680 0.639956 I\n0.068680 0.639956 0.788442 I\n0.639956 0.788442 0.068680 I\n0.211558 0.931320 0.360044 I\n0.931320 0.360044 0.211558 I\n0.360044 0.211558 0.931320 I\n","nsites":20,"nelements":4,"elements":["Cs","Er","C","I"],"chemical_system":"C-Cs-Er-I","density":5.7675370406109785,"density_atomic":0.026004275493965515,"volume":769.1042961239642,"volume_molar":23.158271651896175,"formula_full":"Cs1 Er6 C1 I12","formula_reduced":"CsEr6CI12","formula_anonymous":"ABC6D12","energy":-85.37715015,"energy_per_atom":-4.2688575075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.82915015,"band_gap":0.2199999999999997,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0002897,"is_theoretical":false,"updated_at":"2021-11-28T01:37:40Z","spacegroup":148},{"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","nsites":36,"nelements":3,"elements":["Ni","Sb","O"],"chemical_system":"Ni-O-Sb","density":6.341142555487033,"density_atomic":0.0863075890031063,"volume":417.11279872160867,"volume_molar":6.97753329638632,"formula_full":"Ni4 Sb8 O24","formula_reduced":"Ni(SbO3)2","formula_anonymous":"AB2C6","energy":-239.55799642,"energy_per_atom":-6.654388789444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-212.90599642,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.653000Z","spacegroup":136},{"id":"mp-982635","created_at":"2022-09-04T14:46:34.042931Z","structure_string":"Tm12 Al8\n1.0\n8.120536 0.000000 0.000000\n0.000000 8.120536 0.000000\n0.000000 0.000000 7.497161\nTm Al\n12 8\ndirect\n0.500000 0.000000 0.250000 Tm\n0.000000 0.500000 0.250000 Tm\n0.000000 0.500000 0.750000 Tm\n0.500000 0.000000 0.750000 Tm\n0.349284 0.349284 0.000000 Tm\n0.650716 0.650716 0.000000 Tm\n0.150716 0.849284 0.500000 Tm\n0.849284 0.150716 0.500000 Tm\n0.796949 0.203051 0.000000 Tm\n0.203051 0.796949 0.000000 Tm\n0.703051 0.703051 0.500000 Tm\n0.296949 0.296949 0.500000 Tm\n0.119179 0.119179 0.196330 Al\n0.880821 0.880821 0.196330 Al\n0.380821 0.619179 0.303670 Al\n0.619179 0.380821 0.303670 Al\n0.880821 0.880821 0.803670 Al\n0.119179 0.119179 0.803670 Al\n0.380821 0.619179 0.696330 Al\n0.619179 0.380821 0.696330 Al\n","nsites":20,"nelements":2,"elements":["Tm","Al"],"chemical_system":"Al-Tm","density":7.533977286839333,"density_atomic":0.0404542138874826,"volume":494.38607447983134,"volume_molar":14.886312651506941,"formula_full":"Tm12 Al8","formula_reduced":"Tm3Al2","formula_anonymous":"A2B3","energy":-90.21341018,"energy_per_atom":-4.510670509,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.21341018,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0138174,"is_theoretical":false,"updated_at":"2021-11-28T01:37:31.449000Z","spacegroup":136},{"id":"mp-570453","created_at":"2022-09-04T14:46:34.377706Z","structure_string":"Ba8 W2 N8 Cl4\n1.0\n6.240061 0.000000 0.000000\n0.000000 8.568359 0.000000\n0.000000 1.674725 10.781642\nBa W N Cl\n8 2 8 4\ndirect\n0.750000 0.286372 0.293760 Ba\n0.750000 0.003505 0.627470 Ba\n0.750000 0.444818 0.622379 Ba\n0.750000 0.814324 0.090815 Ba\n0.250000 0.996495 0.372530 Ba\n0.250000 0.555182 0.377621 Ba\n0.250000 0.185676 0.909185 Ba\n0.250000 0.713628 0.706240 Ba\n0.750000 0.770976 0.399554 W\n0.250000 0.229024 0.600446 W\n0.250000 0.036595 0.709692 N\n0.003245 0.245478 0.498147 N\n0.503245 0.754522 0.501853 N\n0.996755 0.754522 0.501853 N\n0.750000 0.610345 0.298991 N\n0.750000 0.963405 0.290308 N\n0.496755 0.245478 0.498147 N\n0.250000 0.389655 0.701009 N\n0.250000 0.326403 0.165329 Cl\n0.750000 0.673597 0.834671 Cl\n0.250000 0.840987 0.098359 Cl\n0.750000 0.159013 0.901641 Cl\n","nsites":22,"nelements":4,"elements":["Ba","W","N","Cl"],"chemical_system":"Ba-Cl-N-W","density":4.9550375409161385,"density_atomic":0.038163771250413474,"volume":576.4629458563178,"volume_molar":15.779731831231839,"formula_full":"Ba8 W2 N8 Cl4","formula_reduced":"Ba4W(N2Cl)2","formula_anonymous":"AB2C4D4","energy":-151.03074497,"energy_per_atom":-6.865033862272727,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-145.68674497,"band_gap":2.2089000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007893,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.171000Z","spacegroup":11},{"id":"mp-560007","created_at":"2022-09-04T14:46:53.734829Z","structure_string":"Ba2 Cu7 As6 O24\n1.0\n5.314128 0.000000 0.000000\n0.607647 8.561407 0.000000\n0.178226 0.087929 11.577132\nBa Cu As O\n2 7 6 24\ndirect\n0.997337 0.551050 0.825217 Ba\n0.002663 0.448950 0.174783 Ba\n0.458865 0.081282 0.182558 Cu\n0.500000 0.000000 0.500000 Cu\n0.475791 0.729098 0.333222 Cu\n0.524209 0.270902 0.666778 Cu\n0.541135 0.918718 0.817442 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.523902 0.338664 0.389712 As\n0.976617 0.925095 0.277744 As\n0.538705 0.261451 0.944248 As\n0.476098 0.661336 0.610288 As\n0.023383 0.074905 0.722256 As\n0.461295 0.738549 0.055752 As\n0.698819 0.502774 0.398539 O\n0.879645 0.262965 0.720737 O\n0.821790 0.987129 0.148622 O\n0.235531 0.621452 0.015292 O\n0.313233 0.241521 0.049087 O\n0.396745 0.330190 0.817396 O\n0.606288 0.257211 0.258836 O\n0.691713 0.074722 0.914581 O\n0.308287 0.925278 0.085419 O\n0.615972 0.212623 0.503732 O\n0.721845 0.907646 0.373180 O\n0.191769 0.057198 0.311153 O\n0.206968 0.394675 0.384686 O\n0.393712 0.742789 0.741164 O\n0.384028 0.787377 0.496268 O\n0.278155 0.092354 0.626820 O\n0.178210 0.012871 0.851378 O\n0.603255 0.669810 0.182604 O\n0.764469 0.378548 0.984708 O\n0.301181 0.497226 0.601461 O\n0.808231 0.942802 0.688847 O\n0.793032 0.605325 0.615314 O\n0.686767 0.758479 0.950913 O\n0.120355 0.737035 0.279263 O\n","nsites":39,"nelements":4,"elements":["Ba","Cu","As","O"],"chemical_system":"As-Ba-Cu-O","density":4.8959835827250275,"density_atomic":0.07404341955423355,"volume":526.7179748692483,"volume_molar":8.133255860217323,"formula_full":"Ba2 Cu7 As6 O24","formula_reduced":"Ba2Cu7(AsO4)6","formula_anonymous":"A2B6C7D24","energy":-242.93844031,"energy_per_atom":-6.229190777179487,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-226.45044031,"band_gap":0.2398000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.1171128,"is_theoretical":false,"updated_at":"2021-11-28T01:37:42.662000Z","spacegroup":2},{"id":"mp-5433","created_at":"2022-09-04T14:46:53.792915Z","structure_string":"Pr6 Ru2 O14\n1.0\n3.755439 -5.539598 0.000000\n3.755439 5.539598 0.000000\n0.000000 0.000000 7.655521\nPr Ru O\n6 2 14\ndirect\n0.470564 0.911083 0.750000 Pr\n0.529436 0.088917 0.250000 Pr\n0.911083 0.470564 0.750000 Pr\n0.088917 0.529436 0.250000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.581350 0.581350 0.750000 O\n0.418650 0.418650 0.250000 O\n0.840967 0.103854 0.750000 O\n0.159033 0.896146 0.250000 O\n0.103854 0.840967 0.750000 O\n0.896146 0.159033 0.250000 O\n0.440461 0.190476 0.960340 O\n0.559539 0.809524 0.460340 O\n0.190476 0.440461 0.960340 O\n0.809524 0.559539 0.460340 O\n0.440461 0.190476 0.539660 O\n0.559539 0.809524 0.039660 O\n0.809524 0.559539 0.039660 O\n0.190476 0.440461 0.539660 O\n","nsites":22,"nelements":3,"elements":["Pr","Ru","O"],"chemical_system":"O-Pr-Ru","density":6.629003104908461,"density_atomic":0.06906833250987017,"volume":318.52513591313505,"volume_molar":8.719105473031957,"formula_full":"Pr6 Ru2 O14","formula_reduced":"Pr3RuO7","formula_anonymous":"AB3C7","energy":-183.57837339,"energy_per_atom":-8.344471517727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-173.96037339,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0011824,"is_theoretical":false,"updated_at":"2021-11-28T01:37:39.782000Z","spacegroup":63}]}