{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=74","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=72","results":[{"id":"mp-1247602","created_at":"2022-09-04T14:43:18.400453Z","structure_string":"Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n","nsites":160,"nelements":5,"elements":["Sr","Ca","Ti","Mn","O"],"chemical_system":"Ca-Mn-O-Sr-Ti","density":4.424887277266685,"density_atomic":0.08998019036918718,"volume":1778.169165274298,"volume_molar":6.692740630233454,"formula_full":"Sr4 Ca28 Ti4 Mn28 O96","formula_reduced":"SrCa7TiMn7O24","formula_anonymous":"ABC7D7E24","energy":-1244.23106492,"energy_per_atom":-7.776444155750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1131.57506492,"band_gap":0.3636999999999997,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":84.0000051,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.420000Z","spacegroup":1},{"id":"mp-1197341","created_at":"2022-09-04T14:43:18.016388Z","structure_string":"Si12 As4 H108 C36\n1.0\n16.297893 0.000000 0.000000\n0.000000 10.608817 0.000000\n0.000000 5.620563 12.074678\nSi As H C\n12 4 108 36\ndirect\n0.658813 0.409501 0.899097 Si\n0.841187 0.409501 0.399097 Si\n0.341187 0.590499 0.100903 Si\n0.158813 0.590499 0.600903 Si\n0.883699 0.289609 0.937025 Si\n0.616301 0.289609 0.437025 Si\n0.116301 0.710391 0.062975 Si\n0.383699 0.710391 0.562975 Si\n0.707918 0.019203 0.026334 Si\n0.792082 0.019203 0.526334 Si\n0.292082 0.980797 0.973666 Si\n0.207918 0.980797 0.473666 Si\n0.750804 0.237899 0.023760 As\n0.749196 0.237899 0.523760 As\n0.249196 0.762101 0.976240 As\n0.250804 0.762101 0.476240 As\n0.507248 0.423495 0.882352 H\n0.992752 0.423495 0.382352 H\n0.492752 0.576505 0.117648 H\n0.007248 0.576505 0.617648 H\n0.539614 0.247010 0.936963 H\n0.960386 0.247010 0.436963 H\n0.460386 0.752990 0.063037 H\n0.039614 0.752990 0.563037 H\n0.536458 0.336870 0.024042 H\n0.963542 0.336870 0.524042 H\n0.463542 0.663130 0.975958 H\n0.036458 0.663130 0.475958 H\n0.630483 0.655078 0.861929 H\n0.869517 0.655078 0.361929 H\n0.369517 0.344922 0.138071 H\n0.130483 0.344922 0.638071 H\n0.655522 0.558522 0.004075 H\n0.844478 0.558522 0.504075 H\n0.344478 0.441478 0.995925 H\n0.155522 0.441478 0.495925 H\n0.734625 0.613991 0.902382 H\n0.765375 0.613991 0.402382 H\n0.265375 0.386009 0.097618 H\n0.234625 0.386009 0.597618 H\n0.964029 0.507089 0.846027 H\n0.535971 0.507089 0.346027 H\n0.035971 0.492911 0.153973 H\n0.464029 0.492911 0.653973 H\n0.857400 0.544070 0.827746 H\n0.642600 0.544070 0.327746 H\n0.142600 0.455930 0.172254 H\n0.357400 0.455930 0.672254 H\n0.905194 0.511605 0.957018 H\n0.594806 0.511605 0.457018 H\n0.094806 0.488395 0.042982 H\n0.405194 0.488395 0.542982 H\n0.603453 0.847581 0.139088 H\n0.896547 0.847581 0.639088 H\n0.396547 0.152419 0.860912 H\n0.103453 0.152419 0.360912 H\n0.648582 0.928901 0.218265 H\n0.851418 0.928901 0.718265 H\n0.351418 0.071099 0.781735 H\n0.148582 0.071099 0.281735 H\n0.572623 0.018091 0.117418 H\n0.927377 0.018091 0.617418 H\n0.427377 0.981909 0.882582 H\n0.072623 0.981909 0.382582 H\n0.023619 0.214784 0.011039 H\n0.476381 0.214784 0.511039 H\n0.976381 0.785216 0.988961 H\n0.523619 0.785216 0.488961 H\n0.960964 0.229570 0.114846 H\n0.539036 0.229570 0.614846 H\n0.039036 0.770430 0.885154 H\n0.460964 0.770430 0.385154 H\n0.951605 0.081770 0.085007 H\n0.548395 0.081770 0.585007 H\n0.048395 0.918230 0.914993 H\n0.451605 0.918230 0.414993 H\n0.780157 0.794863 0.074777 H\n0.719843 0.794863 0.574777 H\n0.219843 0.205137 0.925223 H\n0.280157 0.205137 0.425223 H\n0.850385 0.935936 0.019000 H\n0.649615 0.935936 0.519000 H\n0.149615 0.064064 0.981000 H\n0.350385 0.064064 0.481000 H\n0.815662 0.877491 0.158668 H\n0.684338 0.877491 0.658668 H\n0.184338 0.122509 0.841332 H\n0.315662 0.122509 0.341332 H\n0.962252 0.269975 0.782873 H\n0.537748 0.269975 0.282873 H\n0.037748 0.730025 0.217127 H\n0.462252 0.730025 0.717127 H\n0.892662 0.129112 0.844112 H\n0.607338 0.129112 0.344112 H\n0.107338 0.870888 0.155888 H\n0.392662 0.870888 0.655888 H\n0.855603 0.294331 0.750443 H\n0.644397 0.294331 0.250443 H\n0.144397 0.705669 0.249557 H\n0.355603 0.705669 0.749557 H\n0.629305 0.529272 0.695340 H\n0.870695 0.529272 0.195340 H\n0.370695 0.470728 0.304660 H\n0.129305 0.470728 0.804660 H\n0.735532 0.492028 0.721139 H\n0.764468 0.492028 0.221139 H\n0.264468 0.507972 0.278861 H\n0.235532 0.507972 0.778861 H\n0.666650 0.356975 0.733197 H\n0.833350 0.356975 0.233197 H\n0.333350 0.643025 0.266803 H\n0.166650 0.643025 0.766803 H\n0.649809 0.920146 0.901019 H\n0.850191 0.920146 0.401019 H\n0.350191 0.079854 0.098981 H\n0.149809 0.079854 0.598981 H\n0.612569 0.091143 0.865394 H\n0.887431 0.091143 0.365394 H\n0.387431 0.908857 0.134606 H\n0.112569 0.908857 0.634606 H\n0.713038 0.066925 0.825133 H\n0.786962 0.066925 0.325133 H\n0.286962 0.933075 0.174867 H\n0.213038 0.933075 0.674867 H\n0.550369 0.347651 0.940249 C\n0.949631 0.347651 0.440249 C\n0.449631 0.652349 0.059751 C\n0.050369 0.652349 0.559751 C\n0.671585 0.574352 0.919429 C\n0.828415 0.574352 0.419429 C\n0.328415 0.425648 0.080571 C\n0.171585 0.425648 0.580571 C\n0.903917 0.481512 0.887577 C\n0.596083 0.481512 0.387577 C\n0.096083 0.518488 0.112423 C\n0.403917 0.518488 0.612423 C\n0.625449 0.947696 0.135649 C\n0.874551 0.947696 0.635649 C\n0.374551 0.052304 0.864351 C\n0.125449 0.052304 0.364351 C\n0.961824 0.194743 0.048026 C\n0.538176 0.194743 0.548026 C\n0.038176 0.805257 0.951974 C\n0.461824 0.805257 0.451974 C\n0.797483 0.895638 0.074217 C\n0.702517 0.895638 0.574217 C\n0.202517 0.104362 0.925783 C\n0.297483 0.104362 0.425783 C\n0.899897 0.241785 0.817165 C\n0.600103 0.241785 0.317165 C\n0.100103 0.758215 0.182835 C\n0.399897 0.758215 0.682835 C\n0.673732 0.451016 0.748007 C\n0.826268 0.451016 0.248007 C\n0.326268 0.548984 0.251993 C\n0.173732 0.548984 0.751993 C\n0.667390 0.025138 0.891697 C\n0.832610 0.025138 0.391697 C\n0.332610 0.974862 0.108303 C\n0.167390 0.974862 0.608303 C\n","nsites":160,"nelements":4,"elements":["Si","As","H","C"],"chemical_system":"As-C-H-Si","density":0.9369229202395986,"density_atomic":0.07663832501738053,"volume":2087.7282999558533,"volume_molar":7.857871056856033,"formula_full":"Si12 As4 H108 C36","formula_reduced":"Si3As(H3C)9","formula_anonymous":"AB3C9D27","energy":-815.6607768699998,"energy_per_atom":-5.097879855437499,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-815.6607768699998,"band_gap":3.3859000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:08.617000Z","spacegroup":14},{"id":"mp-667324","created_at":"2022-09-04T14:42:58.241512Z","structure_string":"In64 Cl96\n1.0\n12.773422 0.000000 0.000000\n0.000000 14.743359 0.000000\n0.000000 0.000000 25.438141\nIn Cl\n64 96\ndirect\n0.257164 0.079503 0.336254 In\n0.410778 0.368984 0.750000 In\n0.581214 0.641524 0.661349 In\n0.078315 0.378973 0.054422 In\n0.918786 0.141524 0.338651 In\n0.589222 0.631016 0.250000 In\n0.078315 0.378973 0.445578 In\n0.579748 0.172871 0.845143 In\n0.257164 0.079503 0.163746 In\n0.414644 0.364966 0.529621 In\n0.268079 0.107478 0.841114 In\n0.231921 0.607478 0.341114 In\n0.252898 0.112358 0.494932 In\n0.918786 0.141524 0.161349 In\n0.768079 0.392522 0.658886 In\n0.077304 0.371925 0.250000 In\n0.742836 0.920497 0.663746 In\n0.079748 0.327129 0.845143 In\n0.421685 0.878973 0.554422 In\n0.421685 0.878973 0.945578 In\n0.079748 0.327129 0.654857 In\n0.420252 0.827129 0.345143 In\n0.420252 0.827129 0.154857 In\n0.742836 0.920497 0.836254 In\n0.578315 0.121027 0.054422 In\n0.757164 0.420497 0.336254 In\n0.578315 0.121027 0.445578 In\n0.268079 0.107478 0.658886 In\n0.414644 0.364966 0.970379 In\n0.752898 0.387642 0.005068 In\n0.752898 0.387642 0.494932 In\n0.579748 0.172871 0.654857 In\n0.757164 0.420497 0.163746 In\n0.581214 0.641524 0.838651 In\n0.247102 0.612358 0.994932 In\n0.231921 0.607478 0.158886 In\n0.585356 0.635034 0.029621 In\n0.585356 0.635034 0.470379 In\n0.081214 0.858476 0.661349 In\n0.418786 0.358476 0.338651 In\n0.921685 0.621027 0.554422 In\n0.914644 0.135034 0.970379 In\n0.242836 0.579503 0.836254 In\n0.731921 0.892522 0.341114 In\n0.418786 0.358476 0.161349 In\n0.920252 0.672871 0.154857 In\n0.747102 0.887642 0.505068 In\n0.422696 0.871925 0.750000 In\n0.768079 0.392522 0.841114 In\n0.910778 0.131016 0.750000 In\n0.252898 0.112358 0.005068 In\n0.577304 0.128075 0.250000 In\n0.731921 0.892522 0.158886 In\n0.747102 0.887642 0.994932 In\n0.242836 0.579503 0.663746 In\n0.914644 0.135034 0.529621 In\n0.921685 0.621027 0.945578 In\n0.085356 0.864966 0.470379 In\n0.089222 0.868984 0.250000 In\n0.920252 0.672871 0.345143 In\n0.081214 0.858476 0.838651 In\n0.922696 0.628075 0.750000 In\n0.085356 0.864966 0.029621 In\n0.247102 0.612358 0.505068 In\n0.396681 0.359739 0.651843 Cl\n0.393470 0.664898 0.250000 Cl\n0.365687 0.765740 0.823073 Cl\n0.787977 0.599505 0.250000 Cl\n0.915859 0.374310 0.553040 Cl\n0.839297 0.274608 0.430636 Cl\n0.590675 0.400618 0.063752 Cl\n0.896681 0.140261 0.651843 Cl\n0.832587 0.758756 0.455862 Cl\n0.167413 0.241244 0.544138 Cl\n0.339297 0.225392 0.069364 Cl\n0.678242 0.505770 0.940209 Cl\n0.134313 0.265740 0.176927 Cl\n0.178242 0.994230 0.559791 Cl\n0.415859 0.125690 0.946960 Cl\n0.662572 0.016537 0.555550 Cl\n0.106530 0.164898 0.750000 Cl\n0.162572 0.483463 0.555550 Cl\n0.337428 0.983463 0.444450 Cl\n0.160703 0.725392 0.569364 Cl\n0.287977 0.900495 0.250000 Cl\n0.634313 0.234260 0.176927 Cl\n0.660703 0.774608 0.930636 Cl\n0.105027 0.705329 0.750000 Cl\n0.558180 0.457938 0.250000 Cl\n0.660703 0.774608 0.569364 Cl\n0.756166 0.047824 0.250000 Cl\n0.441820 0.542062 0.750000 Cl\n0.821758 0.005770 0.440209 Cl\n0.160703 0.725392 0.930636 Cl\n0.090675 0.099382 0.436248 Cl\n0.584141 0.874310 0.446960 Cl\n0.162572 0.483463 0.944450 Cl\n0.134313 0.265740 0.323073 Cl\n0.256166 0.452176 0.250000 Cl\n0.104006 0.691390 0.250000 Cl\n0.837428 0.516537 0.055550 Cl\n0.662572 0.016537 0.944450 Cl\n0.415859 0.125690 0.553040 Cl\n0.605028 0.794671 0.750000 Cl\n0.584141 0.874310 0.053040 Cl\n0.678242 0.505770 0.559791 Cl\n0.321758 0.494230 0.059791 Cl\n0.337428 0.983463 0.055550 Cl\n0.016336 0.480615 0.323370 Cl\n0.896681 0.140261 0.848157 Cl\n0.167413 0.241244 0.955862 Cl\n0.893470 0.835102 0.250000 Cl\n0.395994 0.191390 0.750000 Cl\n0.915859 0.374310 0.946960 Cl\n0.243834 0.952176 0.750000 Cl\n0.365687 0.765740 0.676927 Cl\n0.743834 0.547824 0.750000 Cl\n0.634313 0.234260 0.323073 Cl\n0.394973 0.205329 0.250000 Cl\n0.058180 0.042062 0.250000 Cl\n0.604006 0.808610 0.250000 Cl\n0.909325 0.900618 0.936248 Cl\n0.941820 0.957938 0.750000 Cl\n0.667413 0.258756 0.544138 Cl\n0.839297 0.274608 0.069364 Cl\n0.894972 0.294671 0.250000 Cl\n0.084141 0.625690 0.446960 Cl\n0.339297 0.225392 0.430636 Cl\n0.821758 0.005770 0.059791 Cl\n0.103319 0.859739 0.348157 Cl\n0.606530 0.335102 0.750000 Cl\n0.103319 0.859739 0.151843 Cl\n0.332587 0.741244 0.455862 Cl\n0.516336 0.019385 0.176630 Cl\n0.590675 0.400618 0.436248 Cl\n0.712023 0.099505 0.750000 Cl\n0.865687 0.734260 0.823073 Cl\n0.483664 0.980615 0.823370 Cl\n0.409325 0.599382 0.563752 Cl\n0.409325 0.599382 0.936248 Cl\n0.483664 0.980615 0.676630 Cl\n0.832587 0.758756 0.044138 Cl\n0.865687 0.734260 0.676927 Cl\n0.603319 0.640261 0.348157 Cl\n0.516336 0.019385 0.323370 Cl\n0.178242 0.994230 0.940209 Cl\n0.016336 0.480615 0.176630 Cl\n0.837428 0.516537 0.444450 Cl\n0.983664 0.519385 0.676630 Cl\n0.983664 0.519385 0.823370 Cl\n0.084141 0.625690 0.053040 Cl\n0.321758 0.494230 0.440209 Cl\n0.603319 0.640261 0.151843 Cl\n0.332587 0.741244 0.044138 Cl\n0.667413 0.258756 0.955862 Cl\n0.909325 0.900618 0.563752 Cl\n0.396681 0.359739 0.848157 Cl\n0.212023 0.400495 0.750000 Cl\n0.090675 0.099382 0.063752 Cl\n0.895994 0.308610 0.750000 Cl\n","nsites":160,"nelements":2,"elements":["In","Cl"],"chemical_system":"Cl-In","density":3.726857772202804,"density_atomic":0.03339880370907506,"volume":4790.590746713635,"volume_molar":18.031007375164386,"formula_full":"In64 Cl96","formula_reduced":"In2Cl3","formula_anonymous":"A2B3","energy":-561.88767533,"energy_per_atom":-3.5117979708125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-502.94367533,"band_gap":2.295,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002919,"is_theoretical":false,"updated_at":"2021-11-28T01:36:09.483000Z","spacegroup":62},{"id":"mp-685174","created_at":"2022-09-04T14:43:01.520442Z","structure_string":"In64 Br96\n1.0\n13.229480 0.000000 0.000000\n0.000000 13.344534 0.000000\n0.000000 0.067146 33.051302\nIn Br\n64 96\ndirect\n0.939664 0.593417 0.870807 In\n0.939990 0.593773 0.371175 In\n0.938319 0.752103 0.514651 In\n0.932808 0.375255 0.965477 In\n0.933806 0.372247 0.464761 In\n0.900019 0.718109 0.725400 In\n0.901879 0.719793 0.224098 In\n0.863070 0.056097 0.664374 In\n0.863697 0.055288 0.165505 In\n0.861795 0.054766 0.580578 In\n0.860129 0.054614 0.081844 In\n0.788218 0.735878 0.871776 In\n0.788027 0.736223 0.371430 In\n0.770371 0.421034 0.624512 In\n0.772510 0.424872 0.123834 In\n0.729452 0.080415 0.873402 In\n0.729851 0.078875 0.374614 In\n0.711878 0.764030 0.621430 In\n0.715221 0.761039 0.120583 In\n0.638073 0.444837 0.831504 In\n0.638257 0.445425 0.330715 In\n0.632643 0.444366 0.915488 In\n0.636091 0.444185 0.414507 In\n0.603590 0.773707 0.975643 In\n0.598997 0.780800 0.475311 In\n0.566140 0.129445 0.218530 In\n0.565565 0.128754 0.714814 In\n0.561947 0.747145 0.764845 In\n0.562012 0.747226 0.264886 In\n0.559968 0.906542 0.621258 In\n0.561049 0.901013 0.122533 In\n0.549907 0.155286 0.025098 In\n0.439990 0.406227 0.628825 In\n0.439664 0.406583 0.129193 In\n0.438319 0.247897 0.485349 In\n0.433806 0.627753 0.535239 In\n0.432808 0.624745 0.034523 In\n0.401879 0.280207 0.775902 In\n0.400019 0.281891 0.274600 In\n0.363697 0.944712 0.834495 In\n0.363070 0.943903 0.335626 In\n0.360129 0.945386 0.918156 In\n0.361795 0.945234 0.419422 In\n0.288027 0.263777 0.628570 In\n0.288218 0.264122 0.128224 In\n0.272510 0.575128 0.876166 In\n0.270371 0.578966 0.375488 In\n0.229851 0.921125 0.625386 In\n0.229452 0.919585 0.126598 In\n0.215221 0.238961 0.879417 In\n0.211878 0.235970 0.378570 In\n0.138257 0.554575 0.669285 In\n0.138073 0.555163 0.168496 In\n0.136091 0.555815 0.585493 In\n0.132643 0.555634 0.084512 In\n0.098997 0.219200 0.524689 In\n0.103590 0.226293 0.024357 In\n0.066140 0.870555 0.781470 In\n0.065565 0.871246 0.285186 In\n0.062012 0.252774 0.735114 In\n0.061947 0.252855 0.235155 In\n0.061049 0.098987 0.877467 In\n0.059968 0.093458 0.378742 In\n0.049907 0.844714 0.974902 In\n0.962819 0.500119 0.700383 Br\n0.963193 0.500100 0.200466 Br\n0.960874 0.515331 0.552695 Br\n0.959738 0.510656 0.052795 Br\n0.943509 0.113751 0.813987 Br\n0.944809 0.113061 0.314527 Br\n0.936281 0.120567 0.938439 Br\n0.933559 0.125959 0.438255 Br\n0.908172 0.787540 0.624296 Br\n0.908753 0.789178 0.125008 Br\n0.910860 0.400989 0.868386 Br\n0.910090 0.400927 0.368500 Br\n0.839602 0.235028 0.551262 Br\n0.834749 0.233552 0.051063 Br\n0.825393 0.228697 0.698945 Br\n0.825414 0.228789 0.199105 Br\n0.804368 0.859384 0.934035 Br\n0.801378 0.859888 0.433588 Br\n0.802633 0.861032 0.310997 Br\n0.803069 0.860353 0.811055 Br\n0.759526 0.554618 0.956744 Br\n0.759712 0.555073 0.456863 Br\n0.756325 0.558326 0.788351 Br\n0.756516 0.558375 0.288152 Br\n0.743265 0.941698 0.538138 Br\n0.738748 0.948808 0.037762 Br\n0.740230 0.944717 0.706941 Br\n0.739274 0.944520 0.207496 Br\n0.697167 0.639524 0.560967 Br\n0.692782 0.637039 0.061061 Br\n0.698675 0.639865 0.683686 Br\n0.698332 0.640065 0.183807 Br\n0.680272 0.270249 0.947565 Br\n0.674748 0.271178 0.448963 Br\n0.660393 0.265024 0.801277 Br\n0.660888 0.265044 0.301452 Br\n0.589981 0.099243 0.618373 Br\n0.592397 0.096984 0.121791 Br\n0.592292 0.713313 0.874407 Br\n0.591705 0.712464 0.374265 Br\n0.566895 0.374097 0.688176 Br\n0.565918 0.373481 0.188565 Br\n0.554991 0.387059 0.564486 Br\n0.557278 0.385831 0.065078 Br\n0.539873 0.984830 0.802620 Br\n0.539143 0.984301 0.302986 Br\n0.540866 0.992657 0.946474 Br\n0.537101 0.000025 0.450339 Br\n0.462819 0.499881 0.299617 Br\n0.463193 0.499900 0.799534 Br\n0.460874 0.484669 0.447305 Br\n0.459738 0.489344 0.947205 Br\n0.443509 0.886249 0.186013 Br\n0.444809 0.886939 0.685473 Br\n0.433559 0.874041 0.561745 Br\n0.436281 0.879433 0.061561 Br\n0.408753 0.210822 0.874992 Br\n0.408172 0.212460 0.375704 Br\n0.410090 0.599073 0.631500 Br\n0.410860 0.599011 0.131614 Br\n0.339602 0.764972 0.448738 Br\n0.334749 0.766448 0.948937 Br\n0.325414 0.771211 0.800895 Br\n0.325393 0.771303 0.301055 Br\n0.301378 0.140112 0.566412 Br\n0.304368 0.140616 0.065965 Br\n0.302633 0.138968 0.689003 Br\n0.303069 0.139647 0.188945 Br\n0.259712 0.444927 0.543137 Br\n0.259526 0.445382 0.043256 Br\n0.256516 0.441625 0.711848 Br\n0.256325 0.441674 0.211649 Br\n0.243265 0.058302 0.461862 Br\n0.238748 0.051192 0.962238 Br\n0.239274 0.055480 0.792504 Br\n0.240230 0.055283 0.293059 Br\n0.192782 0.362961 0.938939 Br\n0.197167 0.360476 0.439033 Br\n0.198332 0.359935 0.816193 Br\n0.198675 0.360135 0.316314 Br\n0.174748 0.728822 0.551037 Br\n0.180272 0.729751 0.052435 Br\n0.160888 0.734956 0.698548 Br\n0.160393 0.734976 0.198723 Br\n0.092397 0.903016 0.878209 Br\n0.089981 0.900757 0.381627 Br\n0.091705 0.287536 0.625735 Br\n0.092292 0.286687 0.125593 Br\n0.065918 0.626519 0.811435 Br\n0.066895 0.625903 0.311824 Br\n0.057278 0.614169 0.934922 Br\n0.054991 0.612941 0.435514 Br\n0.039143 0.015699 0.697014 Br\n0.039873 0.015170 0.197380 Br\n0.037101 0.999975 0.549661 Br\n0.040866 0.007343 0.053526 Br\n","nsites":160,"nelements":2,"elements":["In","Br"],"chemical_system":"Br-In","density":4.2742437792828385,"density_atomic":0.027421122163395664,"volume":5834.918025841528,"volume_molar":21.961686046674373,"formula_full":"In64 Br96","formula_reduced":"In2Br3","formula_anonymous":"A2B3","energy":-504.59267641,"energy_per_atom":-3.1537042275625002,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-453.32867641,"band_gap":2.3003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002595,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.013000Z","spacegroup":4},{"id":"mp-744482","created_at":"2022-09-04T14:42:53.705004Z","structure_string":"Mo16 H64 O80\n1.0\n14.184740 0.000000 0.000000\n0.000000 10.643841 0.000000\n0.000000 0.131598 11.226388\nMo H O\n16 64 80\ndirect\n0.260336 0.361124 0.397413 Mo\n0.239664 0.861124 0.897413 Mo\n0.739664 0.638876 0.602587 Mo\n0.760336 0.138876 0.102587 Mo\n0.254088 0.120415 0.135856 Mo\n0.245912 0.620415 0.635856 Mo\n0.745912 0.879585 0.864144 Mo\n0.754088 0.379585 0.364144 Mo\n0.224210 0.408366 0.129515 Mo\n0.275790 0.908366 0.629515 Mo\n0.775790 0.591634 0.870485 Mo\n0.724210 0.091634 0.370485 Mo\n0.269065 0.350071 0.860364 Mo\n0.230935 0.850071 0.360364 Mo\n0.730935 0.649929 0.139636 Mo\n0.769065 0.149929 0.639636 Mo\n0.441100 0.507067 0.386945 H\n0.058900 0.007067 0.886945 H\n0.558900 0.492933 0.613055 H\n0.941100 0.992933 0.113055 H\n0.444465 0.393549 0.483710 H\n0.055535 0.893549 0.983710 H\n0.555535 0.606451 0.516290 H\n0.944465 0.106451 0.016290 H\n0.416476 0.135654 0.222776 H\n0.083524 0.635654 0.722776 H\n0.583524 0.864346 0.777224 H\n0.916476 0.364346 0.277224 H\n0.467700 0.967435 0.132354 H\n0.032300 0.467435 0.632354 H\n0.532300 0.032565 0.867646 H\n0.967700 0.532565 0.367646 H\n0.039000 0.467088 0.136296 H\n0.461000 0.967088 0.636296 H\n0.961000 0.532912 0.863704 H\n0.539000 0.032912 0.363704 H\n0.090982 0.570865 0.221464 H\n0.409018 0.070865 0.721464 H\n0.909018 0.429135 0.778536 H\n0.590982 0.929135 0.278536 H\n0.447441 0.384058 0.969139 H\n0.052559 0.884058 0.469139 H\n0.552559 0.615942 0.030861 H\n0.947441 0.115942 0.530861 H\n0.446235 0.502672 0.882008 H\n0.053765 0.002672 0.382008 H\n0.553765 0.497328 0.117992 H\n0.946235 0.997328 0.617992 H\n0.049063 0.209736 0.386638 H\n0.450937 0.709736 0.886638 H\n0.950937 0.790264 0.613362 H\n0.549063 0.290264 0.113362 H\n0.962153 0.153306 0.313454 H\n0.537847 0.653306 0.813454 H\n0.037847 0.846694 0.686546 H\n0.462153 0.346694 0.186546 H\n0.965350 0.147152 0.801782 H\n0.534650 0.647152 0.301782 H\n0.034650 0.852848 0.198218 H\n0.465350 0.352848 0.698218 H\n0.054005 0.208047 0.860106 H\n0.445995 0.708047 0.360106 H\n0.945995 0.791953 0.139894 H\n0.554005 0.291953 0.639894 H\n0.021939 0.282972 0.113454 H\n0.478061 0.782972 0.613454 H\n0.978061 0.717028 0.886546 H\n0.521939 0.217028 0.386546 H\n0.927794 0.338276 0.055981 H\n0.572206 0.838276 0.555981 H\n0.072206 0.661724 0.944019 H\n0.427794 0.161724 0.444019 H\n0.045577 0.605002 0.440249 H\n0.454423 0.105002 0.940249 H\n0.954423 0.394998 0.559751 H\n0.545577 0.894998 0.059751 H\n0.933353 0.742530 0.374902 H\n0.566647 0.242530 0.874902 H\n0.066647 0.257470 0.625098 H\n0.433353 0.757470 0.125098 H\n0.255819 0.514264 0.511450 O\n0.244181 0.014264 0.011450 O\n0.744181 0.485736 0.488550 O\n0.755819 0.985736 0.988550 O\n0.296520 0.275161 0.245705 O\n0.203480 0.775161 0.745705 O\n0.703480 0.724839 0.754295 O\n0.796520 0.224839 0.254295 O\n0.305207 0.246896 0.492572 O\n0.194793 0.746896 0.992572 O\n0.694793 0.753104 0.507428 O\n0.805207 0.253104 0.007428 O\n0.261021 0.498460 0.261809 O\n0.238979 0.998460 0.761809 O\n0.738979 0.501540 0.738191 O\n0.761021 0.001540 0.238191 O\n0.219748 0.013169 0.254422 O\n0.280252 0.513169 0.754422 O\n0.780252 0.986831 0.745578 O\n0.719748 0.486831 0.245578 O\n0.298160 0.270472 0.012502 O\n0.201840 0.770472 0.512502 O\n0.701840 0.729528 0.987498 O\n0.798160 0.229528 0.487498 O\n0.181893 0.750144 0.257731 O\n0.318107 0.250144 0.757731 O\n0.818107 0.249856 0.742269 O\n0.681893 0.749856 0.242269 O\n0.246557 0.494671 0.995080 O\n0.253443 0.994671 0.495080 O\n0.753443 0.505329 0.004920 O\n0.746557 0.005329 0.504920 O\n0.138443 0.333881 0.393249 O\n0.361557 0.833881 0.893249 O\n0.861557 0.666119 0.606751 O\n0.638443 0.166119 0.106751 O\n0.150166 0.233632 0.130232 O\n0.349834 0.733632 0.630232 O\n0.849834 0.766368 0.869768 O\n0.650166 0.266368 0.369768 O\n0.408176 0.670435 0.117764 O\n0.091824 0.170435 0.617764 O\n0.591824 0.329565 0.882236 O\n0.908176 0.829565 0.382236 O\n0.147377 0.323579 0.850009 O\n0.352623 0.823579 0.350009 O\n0.852623 0.676421 0.149991 O\n0.647377 0.176421 0.649991 O\n0.417641 0.419806 0.405649 O\n0.082359 0.919806 0.905649 O\n0.582359 0.580194 0.594351 O\n0.917641 0.080194 0.094351 O\n0.390297 0.093116 0.152062 O\n0.109703 0.593116 0.652062 O\n0.609703 0.906884 0.847938 O\n0.890297 0.406884 0.347938 O\n0.097629 0.519481 0.148274 O\n0.402371 0.019481 0.648274 O\n0.902371 0.480519 0.851726 O\n0.597629 0.980519 0.351726 O\n0.424176 0.413122 0.889869 O\n0.075824 0.913122 0.389869 O\n0.575824 0.586878 0.110131 O\n0.924176 0.086878 0.610131 O\n0.002845 0.139843 0.382466 O\n0.497155 0.639843 0.882466 O\n0.997155 0.860157 0.617534 O\n0.502845 0.360157 0.117534 O\n0.004382 0.143784 0.874093 O\n0.495618 0.643784 0.374093 O\n0.995618 0.856216 0.125907 O\n0.504382 0.356216 0.625907 O\n0.973631 0.349588 0.120461 O\n0.526369 0.849588 0.620461 O\n0.026369 0.650412 0.879539 O\n0.473631 0.150412 0.379539 O\n0.010674 0.605842 0.364971 O\n0.489326 0.105842 0.864971 O\n0.989326 0.394158 0.635029 O\n0.510674 0.894158 0.135029 O\n","nsites":160,"nelements":3,"elements":["Mo","H","O"],"chemical_system":"H-Mo-O","density":2.821021514811585,"density_atomic":0.09439743128226634,"volume":1694.9613758193213,"volume_molar":6.3795599924670086,"formula_full":"Mo16 H64 O80","formula_reduced":"MoH4O5","formula_anonymous":"AB4C5","energy":-1009.78225573,"energy_per_atom":-6.3111390983125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-903.59025573,"band_gap":0.963,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9920458,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.135000Z","spacegroup":14},{"id":"mp-1247623","created_at":"2022-09-04T14:43:00.625730Z","structure_string":"Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n","nsites":160,"nelements":5,"elements":["Sr","Ca","Mn","Cr","O"],"chemical_system":"Ca-Cr-Mn-O-Sr","density":4.472544082801655,"density_atomic":0.09063337250632003,"volume":1765.354146882738,"volume_molar":6.644506977360978,"formula_full":"Sr4 Ca28 Mn28 Cr4 O96","formula_reduced":"SrCa7Mn7CrO24","formula_anonymous":"ABC7D7E24","energy":-1231.80581942,"energy_per_atom":-7.698786371375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1111.15381942,"band_gap":0.2398000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":92.0000446,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.937000Z","spacegroup":1},{"id":"mp-648289","created_at":"2022-09-04T14:42:45.606485Z","structure_string":"Os24 C64 S8 O64\n1.0\n12.758307 0.000000 0.000000\n0.000000 10.235518 0.000000\n0.000000 0.568080 21.572747\nOs C S O\n24 64 8 64\ndirect\n0.186783 0.441254 0.505778 Os\n0.313217 0.441254 0.005778 Os\n0.848268 0.967310 0.107482 Os\n0.931564 0.738145 0.173452 Os\n0.783854 0.812325 0.690727 Os\n0.813217 0.558746 0.494222 Os\n0.263924 0.412882 0.382068 Os\n0.283854 0.187675 0.809273 Os\n0.716146 0.812325 0.190727 Os\n0.431564 0.261855 0.326548 Os\n0.693178 0.805700 0.055386 Os\n0.806822 0.805700 0.555386 Os\n0.348268 0.032690 0.392518 Os\n0.736076 0.587118 0.617932 Os\n0.686783 0.558746 0.994222 Os\n0.306822 0.194300 0.944614 Os\n0.568436 0.738145 0.673452 Os\n0.068436 0.261855 0.826548 Os\n0.763924 0.587118 0.117932 Os\n0.193178 0.194300 0.444614 Os\n0.216146 0.187675 0.309273 Os\n0.236076 0.412882 0.882068 Os\n0.151732 0.032690 0.892518 Os\n0.651732 0.967310 0.607482 Os\n0.252873 0.895725 0.375827 C\n0.662113 0.377432 0.987069 C\n0.815465 0.551783 0.947621 C\n0.040937 0.171217 0.752247 C\n0.924076 0.265035 0.851300 C\n0.162113 0.622568 0.512931 C\n0.396506 0.390971 0.074970 C\n0.773373 0.965691 0.738419 C\n0.217161 0.522603 0.315567 C\n0.226627 0.034309 0.261581 C\n0.103494 0.390971 0.574970 C\n0.879521 0.048254 0.029566 C\n0.341428 0.558314 0.412146 C\n0.226571 0.293467 0.236490 C\n0.424076 0.734965 0.648700 C\n0.443535 0.429320 0.288447 C\n0.075924 0.734965 0.148700 C\n0.841428 0.441686 0.087854 C\n0.792403 0.858964 0.470246 C\n0.747127 0.104275 0.624173 C\n0.416544 0.069804 0.936776 C\n0.184535 0.448217 0.052379 C\n0.752873 0.104275 0.124173 C\n0.717161 0.477397 0.184433 C\n0.837887 0.377432 0.487069 C\n0.966636 0.044239 0.146365 C\n0.459063 0.171217 0.252247 C\n0.466636 0.955761 0.353635 C\n0.896506 0.609029 0.425030 C\n0.337887 0.622568 0.012931 C\n0.533364 0.044239 0.646365 C\n0.959063 0.828783 0.247753 C\n0.566026 0.810933 0.191451 C\n0.707597 0.858964 0.970246 C\n0.603494 0.609029 0.925030 C\n0.658572 0.441686 0.587854 C\n0.120479 0.951746 0.970434 C\n0.379521 0.951746 0.470434 C\n0.773429 0.706533 0.763510 C\n0.726571 0.706533 0.263510 C\n0.782839 0.477397 0.684433 C\n0.282839 0.522603 0.815567 C\n0.056465 0.429320 0.788447 C\n0.583456 0.930196 0.063224 C\n0.684535 0.551783 0.447621 C\n0.933974 0.810933 0.691451 C\n0.916544 0.930196 0.563224 C\n0.575924 0.265035 0.351300 C\n0.083456 0.069804 0.436776 C\n0.726627 0.965691 0.238419 C\n0.207597 0.141036 0.529754 C\n0.943535 0.570680 0.211553 C\n0.315465 0.448217 0.552379 C\n0.158572 0.558314 0.912146 C\n0.292403 0.141036 0.029754 C\n0.033364 0.955761 0.853635 C\n0.620479 0.048254 0.529566 C\n0.066026 0.189067 0.308549 C\n0.273373 0.034309 0.761581 C\n0.433974 0.189067 0.808549 C\n0.273429 0.293467 0.736490 C\n0.540937 0.828783 0.747753 C\n0.247127 0.895725 0.875827 C\n0.556465 0.570680 0.711553 C\n0.091531 0.380719 0.420424 S\n0.908469 0.619281 0.579576 S\n0.408469 0.380719 0.920424 S\n0.379936 0.249280 0.435845 S\n0.591531 0.619281 0.079576 S\n0.120064 0.249280 0.935845 S\n0.879936 0.750720 0.064155 S\n0.620064 0.750720 0.564155 S\n0.163119 0.732904 0.133542 O\n0.693644 0.189249 0.130378 O\n0.482054 0.991969 0.931245 O\n0.017946 0.991969 0.431245 O\n0.779015 0.897991 0.419647 O\n0.731480 0.644771 0.309438 O\n0.104595 0.452760 0.077812 O\n0.806356 0.189249 0.630378 O\n0.187760 0.590892 0.275247 O\n0.353584 0.734113 0.017241 O\n0.268520 0.355229 0.690562 O\n0.231480 0.355229 0.190562 O\n0.720985 0.897991 0.919647 O\n0.947920 0.642469 0.383083 O\n0.733195 0.054496 0.270766 O\n0.052080 0.357531 0.616917 O\n0.536923 0.901859 0.331379 O\n0.193644 0.810751 0.369622 O\n0.552080 0.642469 0.883083 O\n0.395405 0.452760 0.577812 O\n0.396055 0.902737 0.518635 O\n0.220985 0.102009 0.580353 O\n0.836881 0.267096 0.866458 O\n0.982054 0.008031 0.568755 O\n0.524490 0.883498 0.793212 O\n0.646416 0.265887 0.982759 O\n0.336881 0.732904 0.633542 O\n0.279015 0.102009 0.080353 O\n0.391125 0.647836 0.427139 O\n0.233195 0.945504 0.229234 O\n0.768520 0.644771 0.809438 O\n0.687760 0.409108 0.224753 O\n0.812240 0.409108 0.724753 O\n0.766805 0.054496 0.770766 O\n0.103945 0.902737 0.018635 O\n0.608875 0.352164 0.572861 O\n0.891125 0.352164 0.072861 O\n0.963077 0.901859 0.831379 O\n0.036923 0.098141 0.168621 O\n0.896055 0.097263 0.981365 O\n0.517946 0.008031 0.068755 O\n0.475510 0.116502 0.206788 O\n0.543353 0.470998 0.737605 O\n0.043353 0.529002 0.762395 O\n0.853584 0.265887 0.482759 O\n0.312240 0.590892 0.775247 O\n0.975067 0.189277 0.306171 O\n0.146416 0.734113 0.517241 O\n0.447920 0.357531 0.116917 O\n0.975510 0.883498 0.293212 O\n0.024490 0.116502 0.706788 O\n0.475067 0.810723 0.193829 O\n0.463077 0.098141 0.668621 O\n0.306356 0.810751 0.869622 O\n0.956647 0.470998 0.237605 O\n0.603945 0.097263 0.481365 O\n0.663119 0.267096 0.366458 O\n0.604595 0.547240 0.422188 O\n0.024933 0.810723 0.693829 O\n0.266805 0.945504 0.729234 O\n0.108875 0.647836 0.927139 O\n0.456647 0.529002 0.262395 O\n0.895405 0.547240 0.922188 O\n0.524933 0.189277 0.806171 O\n","nsites":160,"nelements":4,"elements":["Os","C","S","O"],"chemical_system":"C-O-Os-S","density":3.8989712416384252,"density_atomic":0.05679520321798551,"volume":2817.1393169578855,"volume_molar":10.603255942031652,"formula_full":"Os24 C64 S8 O64","formula_reduced":"Os3C8SO8","formula_anonymous":"AB3C8D8","energy":-1356.82435786,"energy_per_atom":-8.480152236624999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1308.83235786,"band_gap":2.3082000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017889,"is_theoretical":false,"updated_at":"2021-11-28T01:35:54.339000Z","spacegroup":14},{"id":"mp-604909","created_at":"2022-09-04T14:42:23.288111Z","structure_string":"Ca32 Si16 H16 C8 O88\n1.0\n23.630185 0.000000 0.000000\n0.000000 7.642999 0.000000\n0.000000 3.783294 11.024577\nCa Si H C O\n32 16 16 8 88\ndirect\n0.693601 0.402955 0.940349 Ca\n0.192395 0.094996 0.556425 Ca\n0.544156 0.938458 0.377241 Ca\n0.806399 0.402955 0.440349 Ca\n0.456671 0.566202 0.625451 Ca\n0.954595 0.188755 0.374538 Ca\n0.191476 0.776521 0.193415 Ca\n0.454418 0.310444 0.127643 Ca\n0.808524 0.223479 0.806585 Ca\n0.455844 0.061542 0.622759 Ca\n0.545582 0.689556 0.872357 Ca\n0.190053 0.277996 0.195860 Ca\n0.043329 0.566202 0.125451 Ca\n0.454595 0.811245 0.125462 Ca\n0.955844 0.938458 0.877241 Ca\n0.809947 0.722004 0.804140 Ca\n0.954418 0.689556 0.372357 Ca\n0.307605 0.094996 0.056425 Ca\n0.543329 0.433798 0.374549 Ca\n0.193601 0.597045 0.559651 Ca\n0.044156 0.061542 0.122759 Ca\n0.309947 0.277996 0.695860 Ca\n0.045582 0.310444 0.627643 Ca\n0.045405 0.811245 0.625462 Ca\n0.692395 0.905004 0.943575 Ca\n0.691476 0.223479 0.306585 Ca\n0.545405 0.188755 0.874538 Ca\n0.956671 0.433798 0.874549 Ca\n0.690053 0.722004 0.304140 Ca\n0.306399 0.597045 0.059651 Ca\n0.807605 0.905004 0.443575 Ca\n0.308524 0.776521 0.693415 Ca\n0.913677 0.101861 0.125799 Si\n0.586102 0.524237 0.623710 Si\n0.086323 0.898139 0.874201 Si\n0.217656 0.393105 0.878439 Si\n0.217874 0.981571 0.872075 Si\n0.782344 0.606895 0.121561 Si\n0.282126 0.981571 0.372075 Si\n0.782126 0.018429 0.127925 Si\n0.413898 0.475763 0.376290 Si\n0.586323 0.101861 0.625799 Si\n0.717656 0.606895 0.621561 Si\n0.717874 0.018429 0.627925 Si\n0.282344 0.393105 0.378439 Si\n0.913898 0.524237 0.123710 Si\n0.413677 0.898139 0.374201 Si\n0.086102 0.475763 0.876290 Si\n0.853482 0.889901 0.963083 H\n0.652327 0.400181 0.453745 H\n0.646518 0.889901 0.463083 H\n0.152327 0.599819 0.046255 H\n0.847673 0.400181 0.953745 H\n0.647564 0.735384 0.786470 H\n0.147564 0.264616 0.713530 H\n0.347673 0.599819 0.546255 H\n0.352436 0.264616 0.213530 H\n0.353482 0.110099 0.536917 H\n0.652571 0.225732 0.794146 H\n0.152571 0.774268 0.705854 H\n0.852436 0.735384 0.286470 H\n0.146518 0.110099 0.036917 H\n0.347429 0.774268 0.205854 H\n0.847429 0.225732 0.294146 H\n0.080996 0.686387 0.376696 C\n0.578886 0.812892 0.123764 C\n0.421114 0.187108 0.876236 C\n0.580996 0.313613 0.123304 C\n0.921114 0.812892 0.623764 C\n0.919004 0.313613 0.623304 C\n0.078886 0.187108 0.376236 C\n0.419004 0.686387 0.876696 C\n0.050887 0.239157 0.274242 O\n0.355930 0.309951 0.125145 O\n0.133183 0.184591 0.378364 O\n0.949113 0.760843 0.725758 O\n0.352257 0.375858 0.375935 O\n0.758331 0.463997 0.246678 O\n0.757659 0.026185 0.256113 O\n0.759598 0.160777 0.001081 O\n0.647974 0.999663 0.630954 O\n0.143296 0.064255 0.125297 O\n0.048863 0.374962 0.996461 O\n0.741669 0.463997 0.746678 O\n0.396532 0.688182 0.372539 O\n0.451137 0.374962 0.496461 O\n0.240402 0.839223 0.998919 O\n0.364685 0.685698 0.879077 O\n0.144070 0.309951 0.625145 O\n0.642599 0.181767 0.880200 O\n0.742341 0.026185 0.756113 O\n0.852026 0.999663 0.130954 O\n0.856704 0.935745 0.874703 O\n0.759581 0.600398 0.991757 O\n0.896532 0.311818 0.127461 O\n0.547918 0.507841 0.743402 O\n0.366817 0.184591 0.878364 O\n0.242341 0.973815 0.743887 O\n0.949063 0.364696 0.522842 O\n0.952969 0.001162 0.243754 O\n0.449602 0.880239 0.495907 O\n0.550398 0.119761 0.504093 O\n0.741802 0.812606 0.624585 O\n0.553022 0.261916 0.225561 O\n0.047031 0.998838 0.756246 O\n0.449113 0.239157 0.774242 O\n0.357401 0.818233 0.119800 O\n0.047918 0.492159 0.756598 O\n0.950785 0.863065 0.522789 O\n0.857401 0.181767 0.380200 O\n0.952082 0.507841 0.243402 O\n0.740419 0.600398 0.491757 O\n0.449063 0.635304 0.977158 O\n0.356704 0.064255 0.625297 O\n0.858517 0.443690 0.868213 O\n0.446978 0.738084 0.774439 O\n0.949602 0.119761 0.004093 O\n0.643296 0.935745 0.374703 O\n0.550887 0.760843 0.225758 O\n0.241669 0.536003 0.753322 O\n0.050937 0.635304 0.477158 O\n0.450785 0.136935 0.977211 O\n0.049215 0.136935 0.477211 O\n0.852257 0.624142 0.124065 O\n0.855930 0.690049 0.374855 O\n0.740402 0.160777 0.501081 O\n0.547031 0.001162 0.743754 O\n0.641483 0.443690 0.368213 O\n0.603468 0.311818 0.627461 O\n0.866817 0.815409 0.621636 O\n0.258198 0.187394 0.375415 O\n0.147974 0.000337 0.869046 O\n0.259598 0.839223 0.498919 O\n0.241802 0.187394 0.875415 O\n0.142599 0.818233 0.619800 O\n0.549215 0.863065 0.022789 O\n0.452082 0.492159 0.256598 O\n0.647743 0.624142 0.624065 O\n0.259581 0.399602 0.508243 O\n0.258331 0.536003 0.253322 O\n0.548863 0.625038 0.503539 O\n0.141483 0.556310 0.131787 O\n0.946978 0.261916 0.725561 O\n0.452969 0.998838 0.256246 O\n0.050398 0.880239 0.995907 O\n0.240419 0.399602 0.008243 O\n0.103468 0.688182 0.872539 O\n0.053022 0.738084 0.274439 O\n0.758198 0.812606 0.124585 O\n0.644070 0.690049 0.874855 O\n0.352026 0.000337 0.369046 O\n0.135315 0.685698 0.379077 O\n0.147743 0.375858 0.875935 O\n0.635315 0.314302 0.120923 O\n0.358517 0.556310 0.631787 O\n0.951137 0.625038 0.003539 O\n0.633183 0.815409 0.121636 O\n0.550937 0.364696 0.022842 O\n0.257659 0.973815 0.243887 O\n0.864685 0.314302 0.620923 O\n","nsites":160,"nelements":5,"elements":["Ca","Si","H","C","O"],"chemical_system":"C-Ca-H-O-Si","density":2.7121266021870554,"density_atomic":0.08035763065232751,"volume":1991.0990244629081,"volume_molar":7.494174120258948,"formula_full":"Ca32 Si16 H16 C8 O88","formula_reduced":"Ca4Si2H2CO11","formula_anonymous":"AB2C2D4E11","energy":-1184.7718427,"energy_per_atom":-7.404824016875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1124.3158427,"band_gap":4.6256,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0013466,"is_theoretical":false,"updated_at":"2021-11-28T01:35:46.644000Z","spacegroup":14},{"id":"mp-818295","created_at":"2022-09-04T14:44:00.506516Z","structure_string":"Fe36 Si24 O100\n1.0\n18.945908 0.000000 0.000000\n0.000000 9.540063 0.000000\n0.000000 3.098812 10.351927\nFe Si O\n36 24 100\ndirect\n0.809809 0.134413 0.330188 Fe\n0.309809 0.865587 0.169812 Fe\n0.190191 0.865587 0.669812 Fe\n0.690191 0.134413 0.830188 Fe\n0.799818 0.485229 0.328122 Fe\n0.299818 0.514771 0.171878 Fe\n0.200182 0.514771 0.671878 Fe\n0.700182 0.485229 0.828122 Fe\n0.805789 0.801905 0.334905 Fe\n0.305789 0.198095 0.165095 Fe\n0.194211 0.198095 0.665095 Fe\n0.694211 0.801905 0.834905 Fe\n0.930043 0.272387 0.454335 Fe\n0.430043 0.727613 0.045665 Fe\n0.069957 0.727613 0.545665 Fe\n0.569957 0.272387 0.954335 Fe\n0.929641 0.581753 0.479965 Fe\n0.429641 0.418247 0.020035 Fe\n0.070359 0.418247 0.520035 Fe\n0.570359 0.581753 0.979965 Fe\n0.925369 0.929571 0.452147 Fe\n0.425369 0.070429 0.047853 Fe\n0.074631 0.070429 0.547853 Fe\n0.574631 0.929571 0.952147 Fe\n0.679711 0.022725 0.183945 Fe\n0.179711 0.977275 0.316055 Fe\n0.320289 0.977275 0.816055 Fe\n0.820289 0.022725 0.683945 Fe\n0.678877 0.370812 0.180897 Fe\n0.178877 0.629188 0.319103 Fe\n0.321123 0.629188 0.819103 Fe\n0.821123 0.370812 0.680897 Fe\n0.681242 0.669375 0.195572 Fe\n0.181242 0.330625 0.304428 Fe\n0.318758 0.330625 0.804428 Fe\n0.818758 0.669375 0.695572 Fe\n0.035501 0.158540 0.244850 Si\n0.535501 0.841460 0.255150 Si\n0.964499 0.841460 0.755150 Si\n0.464499 0.158540 0.744850 Si\n0.035736 0.846090 0.243953 Si\n0.535736 0.153910 0.256047 Si\n0.964264 0.153910 0.756047 Si\n0.464264 0.846090 0.743953 Si\n0.918752 0.377836 0.134558 Si\n0.418752 0.622164 0.365442 Si\n0.081248 0.622164 0.865442 Si\n0.581248 0.377836 0.634558 Si\n0.919546 0.697130 0.138111 Si\n0.419546 0.302870 0.361889 Si\n0.080454 0.302870 0.861889 Si\n0.580454 0.697130 0.638111 Si\n0.807340 0.232004 0.019044 Si\n0.307340 0.767996 0.480956 Si\n0.192660 0.767996 0.980956 Si\n0.692660 0.232004 0.519044 Si\n0.808476 0.922789 0.018369 Si\n0.308476 0.077211 0.481631 Si\n0.191524 0.077211 0.981631 Si\n0.691524 0.922789 0.518369 Si\n0.619841 0.187129 0.236228 O\n0.119841 0.812871 0.263772 O\n0.380159 0.812871 0.763772 O\n0.880159 0.187129 0.736228 O\n0.618243 0.508780 0.220945 O\n0.118243 0.491220 0.279055 O\n0.381757 0.491220 0.779055 O\n0.881757 0.508780 0.720945 O\n0.619533 0.824841 0.234801 O\n0.119533 0.175159 0.265199 O\n0.380467 0.175159 0.765199 O\n0.880467 0.824841 0.734801 O\n0.741300 0.287032 0.386586 O\n0.241300 0.712968 0.113414 O\n0.258700 0.712968 0.613414 O\n0.758700 0.287032 0.886586 O\n0.741612 0.637352 0.360628 O\n0.241612 0.362648 0.139372 O\n0.258388 0.362648 0.639372 O\n0.758388 0.637352 0.860628 O\n0.736366 0.954420 0.381184 O\n0.236366 0.045580 0.118816 O\n0.263634 0.045580 0.618816 O\n0.763634 0.954420 0.881184 O\n0.633567 0.089062 0.997232 O\n0.133567 0.910938 0.502768 O\n0.366433 0.910938 0.002768 O\n0.866433 0.089062 0.497232 O\n0.641333 0.415495 0.995318 O\n0.141333 0.584505 0.504682 O\n0.358667 0.584505 0.004682 O\n0.858667 0.415495 0.495318 O\n0.635826 0.746377 0.000415 O\n0.135826 0.253623 0.499585 O\n0.364174 0.253623 0.999585 O\n0.864174 0.746377 0.500415 O\n0.758385 0.204597 0.152382 O\n0.258385 0.795403 0.347618 O\n0.241615 0.795403 0.847618 O\n0.741615 0.204597 0.652382 O\n0.753852 0.522302 0.163041 O\n0.253852 0.477698 0.336959 O\n0.246148 0.477698 0.836959 O\n0.746148 0.522302 0.663041 O\n0.756290 0.866791 0.144540 O\n0.256290 0.133209 0.355460 O\n0.243710 0.133209 0.855460 O\n0.743710 0.866791 0.644540 O\n0.875856 0.320493 0.275401 O\n0.375856 0.679507 0.224599 O\n0.124144 0.679507 0.724599 O\n0.624144 0.320493 0.775401 O\n0.877668 0.658297 0.279260 O\n0.377668 0.341703 0.220740 O\n0.122332 0.341703 0.720740 O\n0.622332 0.658297 0.779260 O\n0.868265 0.983332 0.294200 O\n0.368265 0.016668 0.205800 O\n0.131735 0.016668 0.705800 O\n0.631735 0.983332 0.794200 O\n0.999237 0.118528 0.393006 O\n0.499237 0.881472 0.106994 O\n0.000763 0.881472 0.606994 O\n0.500763 0.118528 0.893006 O\n0.988598 0.445751 0.404733 O\n0.488598 0.554249 0.095267 O\n0.011402 0.554249 0.595267 O\n0.511402 0.445751 0.904733 O\n0.998844 0.793405 0.390775 O\n0.498844 0.206595 0.109225 O\n0.001156 0.206595 0.609225 O\n0.501156 0.793405 0.890775 O\n0.843062 0.077966 0.017338 O\n0.343062 0.922034 0.482662 O\n0.156938 0.922034 0.982662 O\n0.656938 0.077966 0.517338 O\n0.870813 0.343903 0.022574 O\n0.370813 0.656097 0.477426 O\n0.129187 0.656097 0.977426 O\n0.629187 0.343903 0.522574 O\n0.871594 0.806870 0.026562 O\n0.371594 0.193130 0.473438 O\n0.128406 0.193130 0.973438 O\n0.628406 0.806870 0.526562 O\n0.931746 0.551344 0.095434 O\n0.431746 0.448656 0.404566 O\n0.068254 0.448656 0.904566 O\n0.568254 0.551344 0.595434 O\n0.996050 0.768821 0.148624 O\n0.496050 0.231179 0.351376 O\n0.003950 0.231179 0.851376 O\n0.503950 0.768821 0.648624 O\n0.995242 0.297263 0.150998 O\n0.495242 0.702737 0.349002 O\n0.004758 0.702737 0.849002 O\n0.504758 0.297263 0.650998 O\n0.022055 0.021051 0.187292 O\n0.522055 0.978949 0.312708 O\n0.977945 0.978949 0.812708 O\n0.477945 0.021051 0.687292 O\n","nsites":160,"nelements":3,"elements":["Fe","Si","O"],"chemical_system":"Fe-O-Si","density":3.8023532090643704,"density_atomic":0.08551299455658891,"volume":1871.060659606754,"volume_molar":7.042369164156448,"formula_full":"Fe36 Si24 O100","formula_reduced":"Fe9Si6O25","formula_anonymous":"A6B9C25","energy":-1298.7286172299996,"energy_per_atom":-8.117053857687498,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1148.81261723,"band_gap":1.2425000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":176.0003189,"is_theoretical":false,"updated_at":"2021-11-28T01:36:10.672000Z","spacegroup":14},{"id":"mp-1201202","created_at":"2022-09-04T14:44:02.039370Z","structure_string":"Cd96 As64\n1.0\n13.017663 0.000000 0.000000\n0.000000 13.017663 -0.000000\n-0.000000 0.000000 25.788595\nCd As\n96 64\ndirect\n0.360637 0.139268 0.445812 Cd\n0.639363 0.639268 0.445812 Cd\n0.860637 0.860732 0.445812 Cd\n0.139363 0.360732 0.445812 Cd\n0.639268 0.860637 0.945812 Cd\n0.360732 0.360637 0.945812 Cd\n0.139268 0.139363 0.945812 Cd\n0.860732 0.639363 0.945812 Cd\n0.639363 0.860732 0.554188 Cd\n0.360637 0.360732 0.554188 Cd\n0.139363 0.139268 0.554188 Cd\n0.860637 0.639268 0.554188 Cd\n0.360732 0.139363 0.054188 Cd\n0.639268 0.639363 0.054188 Cd\n0.860732 0.860637 0.054188 Cd\n0.139268 0.360637 0.054188 Cd\n0.626814 0.103786 0.437602 Cd\n0.373186 0.603786 0.437602 Cd\n0.126814 0.896214 0.437602 Cd\n0.873186 0.396214 0.437602 Cd\n0.603786 0.126814 0.937602 Cd\n0.396214 0.626814 0.937602 Cd\n0.103786 0.873186 0.937602 Cd\n0.896214 0.373186 0.937602 Cd\n0.373186 0.896214 0.562398 Cd\n0.626814 0.396214 0.562398 Cd\n0.873186 0.103786 0.562398 Cd\n0.126814 0.603786 0.562398 Cd\n0.396214 0.873186 0.062398 Cd\n0.603786 0.373186 0.062398 Cd\n0.896214 0.126814 0.062398 Cd\n0.103786 0.626814 0.062398 Cd\n0.607189 0.363377 0.428548 Cd\n0.392811 0.863377 0.428548 Cd\n0.107189 0.636623 0.428548 Cd\n0.892811 0.136623 0.428548 Cd\n0.863377 0.107189 0.928548 Cd\n0.136623 0.607189 0.928548 Cd\n0.363377 0.892811 0.928548 Cd\n0.636623 0.392811 0.928548 Cd\n0.392811 0.636623 0.571452 Cd\n0.607189 0.136623 0.571452 Cd\n0.892811 0.363377 0.571452 Cd\n0.107189 0.863377 0.571452 Cd\n0.136623 0.892811 0.071452 Cd\n0.863377 0.392811 0.071452 Cd\n0.636623 0.107189 0.071452 Cd\n0.363377 0.607189 0.071452 Cd\n0.112218 0.131783 0.320564 Cd\n0.887782 0.631783 0.320564 Cd\n0.612218 0.868217 0.320564 Cd\n0.387782 0.368217 0.320564 Cd\n0.631783 0.612218 0.820564 Cd\n0.368217 0.112218 0.820564 Cd\n0.131783 0.387782 0.820564 Cd\n0.868217 0.887782 0.820564 Cd\n0.887782 0.868217 0.679436 Cd\n0.112218 0.368217 0.679436 Cd\n0.387782 0.131783 0.679436 Cd\n0.612218 0.631783 0.679436 Cd\n0.368217 0.387782 0.179436 Cd\n0.631783 0.887782 0.179436 Cd\n0.868217 0.612218 0.179436 Cd\n0.131783 0.112218 0.179436 Cd\n0.641863 0.141409 0.303613 Cd\n0.358137 0.641409 0.303613 Cd\n0.141863 0.858591 0.303613 Cd\n0.858137 0.358591 0.303613 Cd\n0.641409 0.141863 0.803613 Cd\n0.358591 0.641863 0.803613 Cd\n0.141409 0.858137 0.803613 Cd\n0.858591 0.358137 0.803613 Cd\n0.358137 0.858591 0.696387 Cd\n0.641863 0.358591 0.696387 Cd\n0.858137 0.141409 0.696387 Cd\n0.141863 0.641409 0.696387 Cd\n0.358591 0.858137 0.196387 Cd\n0.641409 0.358137 0.196387 Cd\n0.858591 0.141863 0.196387 Cd\n0.141409 0.641863 0.196387 Cd\n0.129822 0.397274 0.312449 Cd\n0.870178 0.897274 0.312449 Cd\n0.629822 0.602726 0.312449 Cd\n0.370178 0.102726 0.312449 Cd\n0.897274 0.629822 0.812449 Cd\n0.102726 0.129822 0.812449 Cd\n0.397274 0.370178 0.812449 Cd\n0.602726 0.870178 0.812449 Cd\n0.870178 0.602726 0.687551 Cd\n0.129822 0.102726 0.687551 Cd\n0.370178 0.397274 0.687551 Cd\n0.629822 0.897274 0.687551 Cd\n0.102726 0.370178 0.187551 Cd\n0.897274 0.870178 0.187551 Cd\n0.602726 0.629822 0.187551 Cd\n0.397274 0.129822 0.187551 Cd\n0.250000 0.750000 0.376433 As\n0.750000 0.250000 0.376433 As\n0.250000 0.750000 0.876433 As\n0.750000 0.250000 0.876433 As\n0.750000 0.250000 0.623567 As\n0.250000 0.750000 0.623567 As\n0.750000 0.250000 0.123567 As\n0.250000 0.750000 0.123567 As\n0.250000 0.250000 0.373864 As\n0.750000 0.750000 0.373864 As\n0.750000 0.750000 0.873864 As\n0.250000 0.250000 0.873864 As\n0.750000 0.750000 0.626136 As\n0.250000 0.250000 0.626136 As\n0.250000 0.250000 0.126136 As\n0.750000 0.750000 0.126136 As\n0.250000 0.996245 0.000000 As\n0.750000 0.496245 0.000000 As\n0.750000 0.003755 0.000000 As\n0.250000 0.503755 0.000000 As\n0.496245 0.750000 0.500000 As\n0.503755 0.250000 0.500000 As\n0.996245 0.250000 0.500000 As\n0.003755 0.750000 0.500000 As\n0.250000 0.000410 0.500000 As\n0.750000 0.500410 0.500000 As\n0.750000 0.999590 0.500000 As\n0.250000 0.499590 0.500000 As\n0.500410 0.750000 0.000000 As\n0.499590 0.250000 0.000000 As\n0.000410 0.250000 0.000000 As\n0.999590 0.750000 0.000000 As\n0.002164 0.245259 0.252788 As\n0.997836 0.745259 0.252788 As\n0.502164 0.754741 0.252788 As\n0.497836 0.254741 0.252788 As\n0.745259 0.502164 0.752788 As\n0.254741 0.002164 0.752788 As\n0.245259 0.497836 0.752788 As\n0.754741 0.997836 0.752788 As\n0.997836 0.754741 0.747212 As\n0.002164 0.254741 0.747212 As\n0.497836 0.245259 0.747212 As\n0.502164 0.745259 0.747212 As\n0.254741 0.497836 0.247212 As\n0.745259 0.997836 0.247212 As\n0.754741 0.502164 0.247212 As\n0.245259 0.002164 0.247212 As\n0.998912 0.994608 0.374656 As\n0.001088 0.494608 0.374656 As\n0.498912 0.005392 0.374656 As\n0.501088 0.505392 0.374656 As\n0.494608 0.498912 0.874656 As\n0.505392 0.998912 0.874656 As\n0.994608 0.501088 0.874656 As\n0.005392 0.001088 0.874656 As\n0.001088 0.005392 0.625344 As\n0.998912 0.505392 0.625344 As\n0.501088 0.994608 0.625344 As\n0.498912 0.494608 0.625344 As\n0.505392 0.501088 0.125344 As\n0.494608 0.001088 0.125344 As\n0.005392 0.498912 0.125344 As\n0.994608 0.998912 0.125344 As\n","nsites":160,"nelements":2,"elements":["Cd","As"],"chemical_system":"As-Cd","density":5.9224616118928255,"density_atomic":0.03661223591384722,"volume":4370.1237033569405,"volume_molar":16.44843755014249,"formula_full":"Cd96 As64","formula_reduced":"Cd3As2","formula_anonymous":"A2B3","energy":-398.33671321,"energy_per_atom":-2.4896044575625003,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-398.33671321,"band_gap":0.1562000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0007179,"is_theoretical":false,"updated_at":"2021-11-28T01:36:20.208000Z","spacegroup":133},{"id":"mp-706367","created_at":"2022-09-04T14:44:01.212959Z","structure_string":"K8 Ca8 P24 H32 O88\n1.0\n12.826004 0.000000 0.000000\n0.000000 7.913730 0.000000\n0.000000 0.246473 20.560215\nK Ca P H O\n8 8 24 32 88\ndirect\n0.730640 0.986883 0.336661 K\n0.230640 0.013117 0.163339 K\n0.269360 0.013117 0.663339 K\n0.769360 0.986883 0.836661 K\n0.550497 0.736963 0.165654 K\n0.050497 0.263037 0.334346 K\n0.449503 0.263037 0.834346 K\n0.949503 0.736963 0.665654 K\n0.754471 0.508602 0.375549 Ca\n0.254471 0.491398 0.124451 Ca\n0.245529 0.491398 0.624451 Ca\n0.745529 0.508602 0.875549 Ca\n0.303692 0.000280 0.413089 Ca\n0.803692 0.999720 0.086911 Ca\n0.696308 0.999720 0.586911 Ca\n0.196308 0.000280 0.913089 Ca\n0.828441 0.685494 0.216845 P\n0.328441 0.314506 0.283155 P\n0.171559 0.314506 0.783155 P\n0.671559 0.685494 0.716845 P\n0.992244 0.668699 0.117115 P\n0.492244 0.331301 0.382885 P\n0.007756 0.331301 0.882885 P\n0.507756 0.668699 0.617115 P\n0.504249 0.700820 0.361419 P\n0.004249 0.299180 0.138581 P\n0.495751 0.299180 0.638581 P\n0.995751 0.700820 0.861419 P\n0.814340 0.316058 0.218242 P\n0.314340 0.683942 0.281758 P\n0.185660 0.683942 0.781758 P\n0.685660 0.316058 0.718242 P\n0.613795 0.831941 0.979121 P\n0.113795 0.168059 0.520879 P\n0.386205 0.168059 0.020879 P\n0.886205 0.831941 0.479121 P\n0.611139 0.211067 0.983111 P\n0.111139 0.788933 0.516889 P\n0.388861 0.788933 0.016889 P\n0.888861 0.211067 0.483111 P\n0.631897 0.087532 0.201953 H\n0.131897 0.912468 0.298047 H\n0.368103 0.912468 0.798047 H\n0.868103 0.087532 0.701953 H\n0.035658 0.868865 0.256182 H\n0.535658 0.131135 0.243818 H\n0.964342 0.131135 0.743818 H\n0.464342 0.868865 0.756182 H\n0.801448 0.413502 0.005645 H\n0.301448 0.586498 0.494355 H\n0.198552 0.586498 0.994355 H\n0.698552 0.413502 0.505645 H\n0.162447 0.398599 0.984673 H\n0.662447 0.601401 0.515327 H\n0.837553 0.601401 0.015327 H\n0.337553 0.398599 0.484673 H\n0.073864 0.049731 0.036330 H\n0.573864 0.950269 0.463670 H\n0.926136 0.950269 0.963670 H\n0.426136 0.049731 0.536330 H\n0.630890 0.122473 0.449916 H\n0.130890 0.877527 0.050084 H\n0.369110 0.877527 0.550084 H\n0.869110 0.122473 0.949916 H\n0.609095 0.353758 0.136726 H\n0.109095 0.646242 0.363274 H\n0.390905 0.646242 0.863274 H\n0.890905 0.353758 0.636726 H\n0.989077 0.627818 0.362193 H\n0.489077 0.372182 0.137807 H\n0.010923 0.372182 0.637807 H\n0.510923 0.627818 0.862193 H\n0.767181 0.818760 0.181067 O\n0.267181 0.181240 0.318933 O\n0.232819 0.181240 0.818933 O\n0.732819 0.818760 0.681067 O\n0.832771 0.685395 0.289469 O\n0.332771 0.314605 0.210531 O\n0.167229 0.314605 0.710531 O\n0.667229 0.685395 0.789469 O\n0.949586 0.687896 0.191684 O\n0.449586 0.312104 0.308316 O\n0.050414 0.312104 0.808316 O\n0.550414 0.687896 0.691684 O\n0.424505 0.231154 0.428832 O\n0.924505 0.768846 0.071168 O\n0.575495 0.768846 0.571168 O\n0.075495 0.231154 0.928832 O\n0.607448 0.297268 0.380367 O\n0.107448 0.702732 0.119633 O\n0.392552 0.702732 0.619633 O\n0.892552 0.297268 0.880367 O\n0.467403 0.528364 0.398226 O\n0.967403 0.471636 0.101774 O\n0.532597 0.471636 0.601774 O\n0.032597 0.528364 0.898226 O\n0.464952 0.846319 0.400743 O\n0.964952 0.153681 0.099257 O\n0.535048 0.153681 0.599257 O\n0.035048 0.846319 0.900743 O\n0.616978 0.690623 0.343551 O\n0.116978 0.309377 0.156449 O\n0.383022 0.309377 0.656449 O\n0.883022 0.690623 0.843551 O\n0.940278 0.307585 0.207340 O\n0.440278 0.692415 0.292660 O\n0.059722 0.692415 0.792660 O\n0.559722 0.307585 0.707340 O\n0.760598 0.193217 0.174315 O\n0.260598 0.806783 0.325685 O\n0.239402 0.806783 0.825685 O\n0.739402 0.193217 0.674315 O\n0.298449 0.695453 0.209685 O\n0.798449 0.304547 0.290315 O\n0.701551 0.304547 0.790315 O\n0.201551 0.695453 0.709685 O\n0.285076 0.495859 0.309085 O\n0.785076 0.504141 0.190915 O\n0.714924 0.504141 0.690915 O\n0.214924 0.495859 0.809085 O\n0.656266 0.837574 0.047304 O\n0.156266 0.162426 0.452696 O\n0.343734 0.162426 0.952696 O\n0.843734 0.837574 0.547304 O\n0.331261 0.254540 0.074814 O\n0.831261 0.745460 0.425186 O\n0.668739 0.745460 0.925186 O\n0.168739 0.254540 0.574814 O\n0.503157 0.245962 0.021364 O\n0.003157 0.754038 0.478636 O\n0.496843 0.754038 0.978636 O\n0.996843 0.245962 0.521364 O\n0.697106 0.211024 0.032822 O\n0.197106 0.788976 0.467178 O\n0.302894 0.788976 0.967178 O\n0.802894 0.211024 0.532822 O\n0.381091 0.671752 0.074503 O\n0.881091 0.328248 0.425497 O\n0.618909 0.328248 0.925497 O\n0.118909 0.671752 0.574503 O\n0.407546 0.975037 0.047663 O\n0.907546 0.024963 0.452337 O\n0.592454 0.024963 0.952337 O\n0.092454 0.975037 0.547663 O\n0.078814 0.964455 0.269762 O\n0.578814 0.035545 0.230238 O\n0.921186 0.035545 0.730238 O\n0.421186 0.964455 0.769762 O\n0.182075 0.481141 0.017391 O\n0.682075 0.518859 0.482609 O\n0.817925 0.518859 0.982609 O\n0.317925 0.481141 0.517391 O\n0.639401 0.011395 0.471386 O\n0.139401 0.988605 0.028614 O\n0.360599 0.988605 0.528614 O\n0.860599 0.011395 0.971386 O\n0.051934 0.598873 0.338115 O\n0.551934 0.401127 0.161885 O\n0.948066 0.401127 0.661885 O\n0.448066 0.598873 0.838115 O\n","nsites":160,"nelements":5,"elements":["K","Ca","P","H","O"],"chemical_system":"Ca-H-K-O-P","density":2.2414699074467705,"density_atomic":0.07666898801597669,"volume":2086.8933338034717,"volume_molar":7.854728379543858,"formula_full":"K8 Ca8 P24 H32 O88","formula_reduced":"KCaP3H4O11","formula_anonymous":"ABC3D4E11","energy":-1080.4523213,"energy_per_atom":-6.752827008125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1019.9963213,"band_gap":5.2022,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0084354,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.185000Z","spacegroup":14},{"id":"mp-1212145","created_at":"2022-09-04T14:43:21.263901Z","structure_string":"K12 Be12 B12 P24 O100\n1.0\n12.718510 0.000000 -0.000000\n-0.000000 12.718510 -0.000000\n-0.000000 -0.000000 12.718510\nK Be B P O\n12 12 12 24 100\ndirect\n0.375012 0.375012 0.375012 K\n0.124988 0.624988 0.875012 K\n0.624988 0.875012 0.124988 K\n0.875012 0.124988 0.624988 K\n0.650214 0.650214 0.650214 K\n0.849786 0.349786 0.150214 K\n0.349786 0.150214 0.849786 K\n0.150214 0.849786 0.349786 K\n0.099507 0.099507 0.099507 K\n0.400493 0.900493 0.599507 K\n0.900493 0.599507 0.400493 K\n0.599507 0.400493 0.900493 K\n0.183591 0.566772 0.374838 Be\n0.316409 0.433228 0.874838 Be\n0.816409 0.066772 0.125162 Be\n0.374838 0.183591 0.566772 Be\n0.683591 0.933228 0.625162 Be\n0.874838 0.316409 0.433228 Be\n0.125162 0.816409 0.066772 Be\n0.625162 0.683591 0.933228 Be\n0.566772 0.374838 0.183591 Be\n0.066772 0.125162 0.816409 Be\n0.933228 0.625162 0.683591 Be\n0.433228 0.874838 0.316409 Be\n0.124903 0.141026 0.390562 B\n0.375097 0.858974 0.890562 B\n0.875097 0.641026 0.109438 B\n0.390562 0.124903 0.141026 B\n0.624903 0.358974 0.609438 B\n0.890562 0.375097 0.858974 B\n0.109438 0.875097 0.641026 B\n0.609438 0.624903 0.358974 B\n0.141026 0.390562 0.124903 B\n0.641026 0.109438 0.875097 B\n0.358974 0.609438 0.624903 B\n0.858974 0.890562 0.375097 B\n0.089530 0.356587 0.337998 P\n0.410470 0.643413 0.837998 P\n0.910470 0.856587 0.162002 P\n0.337998 0.089530 0.356587 P\n0.589530 0.143413 0.662002 P\n0.837998 0.410470 0.643413 P\n0.162002 0.910470 0.856587 P\n0.662002 0.589530 0.143413 P\n0.356587 0.337998 0.089530 P\n0.856587 0.162002 0.910470 P\n0.143413 0.662002 0.589530 P\n0.643413 0.837998 0.410470 P\n0.088280 0.606568 0.160387 P\n0.411720 0.393432 0.660387 P\n0.911720 0.106568 0.339613 P\n0.160387 0.088280 0.606568 P\n0.588280 0.893432 0.839613 P\n0.660387 0.411720 0.393432 P\n0.339613 0.911720 0.106568 P\n0.839613 0.588280 0.893432 P\n0.606568 0.160387 0.088280 P\n0.106568 0.339613 0.911720 P\n0.893432 0.839613 0.588280 P\n0.393432 0.660387 0.411720 P\n0.084040 0.121531 0.691680 O\n0.415960 0.878469 0.191680 O\n0.915960 0.621531 0.808320 O\n0.691680 0.084040 0.121531 O\n0.584040 0.378469 0.308320 O\n0.191680 0.415960 0.878469 O\n0.808320 0.915960 0.621531 O\n0.308320 0.584040 0.378469 O\n0.121531 0.691680 0.084040 O\n0.621531 0.808320 0.915960 O\n0.378469 0.308320 0.584040 O\n0.878469 0.191680 0.415960 O\n0.129836 0.622252 0.271657 O\n0.370164 0.377748 0.771657 O\n0.870164 0.122252 0.228343 O\n0.271657 0.129836 0.622252 O\n0.629836 0.877748 0.728343 O\n0.771657 0.370164 0.377748 O\n0.228343 0.870164 0.122252 O\n0.728343 0.629836 0.877748 O\n0.622252 0.271657 0.129836 O\n0.122252 0.228343 0.870164 O\n0.877748 0.728343 0.629836 O\n0.377748 0.771657 0.370164 O\n0.164717 0.442331 0.371456 O\n0.335283 0.557669 0.871456 O\n0.835283 0.942331 0.128544 O\n0.371456 0.164717 0.442331 O\n0.664717 0.057669 0.628544 O\n0.871456 0.335283 0.557669 O\n0.128544 0.835283 0.942331 O\n0.628544 0.664717 0.057669 O\n0.442331 0.371456 0.164717 O\n0.942331 0.128544 0.835283 O\n0.057669 0.628544 0.664717 O\n0.557669 0.871456 0.335283 O\n0.035459 0.102207 0.326652 O\n0.464541 0.897793 0.826652 O\n0.964541 0.602207 0.173348 O\n0.326652 0.035459 0.102207 O\n0.535459 0.397793 0.673348 O\n0.826652 0.464541 0.897793 O\n0.173348 0.964541 0.602207 O\n0.673348 0.535459 0.397793 O\n0.102207 0.326652 0.035459 O\n0.602207 0.173348 0.964541 O\n0.397793 0.673348 0.535459 O\n0.897793 0.826652 0.464541 O\n0.144908 0.253136 0.373397 O\n0.355092 0.746864 0.873397 O\n0.855092 0.753136 0.126603 O\n0.373397 0.144908 0.253136 O\n0.644908 0.246864 0.626603 O\n0.873397 0.355092 0.746864 O\n0.126603 0.855092 0.753136 O\n0.626603 0.644908 0.246864 O\n0.253136 0.373397 0.144908 O\n0.753136 0.126603 0.855092 O\n0.246864 0.626603 0.644908 O\n0.746864 0.873397 0.355092 O\n0.873697 0.873697 0.873697 O\n0.626303 0.126303 0.373697 O\n0.126303 0.373697 0.626303 O\n0.373697 0.626303 0.126303 O\n0.128339 0.621698 0.477504 O\n0.371661 0.378302 0.977504 O\n0.871661 0.121698 0.022496 O\n0.477504 0.128339 0.621698 O\n0.628339 0.878302 0.522496 O\n0.977504 0.371661 0.378302 O\n0.022496 0.871661 0.121698 O\n0.522496 0.628339 0.878302 O\n0.621698 0.477504 0.128339 O\n0.121698 0.022496 0.871661 O\n0.878302 0.522496 0.628339 O\n0.378302 0.977504 0.371661 O\n0.077380 0.350913 0.214277 O\n0.422620 0.649087 0.714277 O\n0.922620 0.850913 0.285723 O\n0.214277 0.077380 0.350913 O\n0.577380 0.149087 0.785723 O\n0.714277 0.422620 0.649087 O\n0.285723 0.922620 0.850913 O\n0.785723 0.577380 0.149087 O\n0.350913 0.214277 0.077380 O\n0.850913 0.285723 0.922620 O\n0.149087 0.785723 0.577380 O\n0.649087 0.714277 0.422620 O\n0.105298 0.122576 0.502620 O\n0.394702 0.877424 0.002620 O\n0.894702 0.622576 0.997380 O\n0.502620 0.105298 0.122576 O\n0.605298 0.377424 0.497380 O\n0.002620 0.394702 0.877424 O\n0.997380 0.894702 0.622576 O\n0.497380 0.605298 0.377424 O\n0.122576 0.502620 0.105298 O\n0.622576 0.997380 0.894702 O\n0.377424 0.497380 0.605298 O\n0.877424 0.002620 0.394702 O\n","nsites":160,"nelements":5,"elements":["K","Be","B","P","O"],"chemical_system":"B-Be-K-O-P","density":2.4620260097203484,"density_atomic":0.07776985250554168,"volume":2057.3524938677083,"volume_molar":7.743541444380234,"formula_full":"K12 Be12 B12 P24 O100","formula_reduced":"K3Be3B3P6O25","formula_anonymous":"A3B3C3D6E25","energy":-1197.39268356,"energy_per_atom":-7.48370427225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1128.69268356,"band_gap":0.002,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9999999,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.167000Z","spacegroup":213}]}