{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10175","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10173","results":[{"id":"mp-766599","created_at":"2022-09-04T14:40:34.983058Z","structure_string":"Li12 V4 P4 C4 O28\n1.0\n6.621830 0.000000 0.000000\n-0.051495 8.525159 0.000000\n-0.062127 -0.938645 9.918354\nLi V P C O\n12 4 4 4 28\ndirect\n0.739985 0.897891 0.392528 Li\n0.744495 0.904410 0.881024 Li\n0.516859 0.719873 0.133785 Li\n0.990019 0.722270 0.611734 Li\n0.514784 0.720693 0.612571 Li\n0.255361 0.654244 0.400234 Li\n0.464194 0.283634 0.377376 Li\n0.035174 0.283742 0.376663 Li\n0.469569 0.281512 0.872653 Li\n0.029023 0.279422 0.872265 Li\n0.251436 0.096774 0.115415 Li\n0.250850 0.102258 0.613128 Li\n0.991902 0.726029 0.145640 V\n0.254521 0.670088 0.892090 V\n0.749205 0.327443 0.102738 V\n0.750747 0.329190 0.603760 V\n0.749197 0.590926 0.360927 P\n0.750684 0.588970 0.861919 P\n0.250187 0.407260 0.140607 P\n0.250458 0.414013 0.638970 P\n0.246346 0.963971 0.349738 C\n0.248856 0.964825 0.846843 C\n0.747840 0.036722 0.154507 C\n0.750354 0.035028 0.652174 C\n0.251664 0.931083 0.471758 O\n0.746287 0.890715 0.186031 O\n0.250188 0.925887 0.970789 O\n0.240142 0.849928 0.250666 O\n0.750963 0.888587 0.678007 O\n0.248713 0.850406 0.750548 O\n0.939082 0.692221 0.403712 O\n0.564306 0.690363 0.407614 O\n0.935591 0.689412 0.922445 O\n0.570760 0.693855 0.914379 O\n0.250681 0.575220 0.088312 O\n0.750478 0.568111 0.199918 O\n0.251007 0.578547 0.589043 O\n0.757339 0.570726 0.705434 O\n0.250260 0.428687 0.295702 O\n0.750348 0.424614 0.410017 O\n0.250844 0.430515 0.797545 O\n0.746718 0.422696 0.911366 O\n0.066491 0.306919 0.083269 O\n0.432184 0.308507 0.083626 O\n0.432415 0.310027 0.587683 O\n0.067883 0.308699 0.586480 O\n0.746809 0.151271 0.249152 O\n0.249214 0.109573 0.317280 O\n0.751233 0.148354 0.750071 O\n0.749066 0.069466 0.030393 O\n0.248715 0.109910 0.819951 O\n0.748576 0.074508 0.529524 O\n","nsites":52,"nelements":5,"elements":["Li","V","P","C","O"],"chemical_system":"C-Li-O-P-V","density":2.689838668178336,"density_atomic":0.09287166339558657,"volume":559.9124436751623,"volume_molar":6.484368363629613,"formula_full":"Li12 V4 P4 C4 O28","formula_reduced":"Li3VPCO7","formula_anonymous":"ABCD3E7","energy":-381.9363988,"energy_per_atom":-7.344930746153846,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-355.9003988,"band_gap":2.5852000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9986893,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.158000Z","spacegroup":1},{"id":"mp-605659","created_at":"2022-09-04T14:41:55.036286Z","structure_string":"Hg4 H96 C32 I16 N8\n1.0\n9.966765 0.000000 0.000000\n0.000000 13.734902 0.000000\n0.000000 0.000000 17.242719\nHg H C I N\n4 96 32 16 8\ndirect\n0.999247 0.504360 0.595288 Hg\n0.000753 0.004360 0.904712 Hg\n0.500753 0.495640 0.095288 Hg\n0.499247 0.995640 0.404712 Hg\n0.469287 0.621165 0.851405 H\n0.031865 0.583870 0.105395 H\n0.841873 0.322356 0.370025 H\n0.109391 0.471600 0.815525 H\n0.672999 0.187715 0.683213 H\n0.687478 0.131296 0.139876 H\n0.363096 0.833055 0.758633 H\n0.478496 0.600890 0.522526 H\n0.863096 0.666945 0.241367 H\n0.390609 0.528400 0.315525 H\n0.032772 0.626681 0.253642 H\n0.521504 0.100890 0.977474 H\n0.986244 0.748966 0.279735 H\n0.189797 0.698413 0.104467 H\n0.327001 0.687715 0.816787 H\n0.158127 0.822356 0.129975 H\n0.030713 0.378835 0.351405 H\n0.827001 0.812285 0.183213 H\n0.801826 0.235348 0.296566 H\n0.508968 0.220440 0.018126 H\n0.355275 0.157483 0.189320 H\n0.901546 0.254876 0.882327 H\n0.144725 0.842517 0.689320 H\n0.102210 0.000876 0.525968 H\n0.343375 0.649177 0.466592 H\n0.397790 0.999124 0.025968 H\n0.967228 0.126681 0.246358 H\n0.136904 0.166945 0.258633 H\n0.718341 0.651784 0.405768 H\n0.658127 0.677644 0.870025 H\n0.812522 0.868704 0.639876 H\n0.062068 0.351016 0.787288 H\n0.198174 0.735348 0.203434 H\n0.310203 0.301587 0.604467 H\n0.698174 0.764652 0.796566 H\n0.098454 0.754876 0.617673 H\n0.532879 0.323669 0.541310 H\n0.021504 0.399110 0.022526 H\n0.602210 0.499124 0.474032 H\n0.968135 0.083870 0.394605 H\n0.468135 0.416130 0.605395 H\n0.483701 0.450325 0.405861 H\n0.647650 0.486256 0.374192 H\n0.187478 0.368704 0.860124 H\n0.156625 0.350823 0.966592 H\n0.128236 0.307820 0.417411 H\n0.852350 0.513744 0.874192 H\n0.609391 0.028400 0.184475 H\n0.843375 0.850823 0.533408 H\n0.532772 0.873319 0.746358 H\n0.656625 0.149177 0.033408 H\n0.486244 0.751034 0.720265 H\n0.341873 0.177644 0.629975 H\n0.218341 0.848216 0.594232 H\n0.358890 0.880000 0.887886 H\n0.983701 0.049675 0.594139 H\n0.371764 0.692180 0.917411 H\n0.467121 0.823669 0.958690 H\n0.636904 0.333055 0.741367 H\n0.032879 0.176331 0.458690 H\n0.978496 0.899110 0.477474 H\n0.781659 0.348216 0.905768 H\n0.467228 0.373319 0.753642 H\n0.890609 0.971600 0.684475 H\n0.598454 0.745124 0.382327 H\n0.513756 0.251034 0.779735 H\n0.530713 0.121165 0.648595 H\n0.628236 0.192180 0.582589 H\n0.147650 0.013744 0.625808 H\n0.562068 0.148984 0.212712 H\n0.641110 0.380000 0.612114 H\n0.991032 0.779560 0.518126 H\n0.516299 0.950325 0.094139 H\n0.016299 0.549675 0.905861 H\n0.531865 0.916130 0.894605 H\n0.301826 0.264652 0.703434 H\n0.491032 0.720440 0.481874 H\n0.644725 0.657483 0.310680 H\n0.871764 0.807820 0.082589 H\n0.312522 0.631296 0.360124 H\n0.810203 0.198413 0.395533 H\n0.013756 0.248966 0.220265 H\n0.967121 0.676331 0.041310 H\n0.858890 0.620000 0.112114 H\n0.352350 0.986256 0.125808 H\n0.401546 0.245124 0.117673 H\n0.172999 0.312285 0.316787 H\n0.689797 0.801587 0.895533 H\n0.281659 0.151784 0.094232 H\n0.937932 0.851016 0.712712 H\n0.141110 0.120000 0.387886 H\n0.855275 0.342517 0.810680 H\n0.897790 0.500876 0.974032 H\n0.008968 0.279560 0.981874 H\n0.969287 0.878835 0.148595 H\n0.437932 0.648984 0.287288 H\n0.539101 0.355466 0.599991 C\n0.565292 0.502512 0.414215 C\n0.627712 0.669271 0.372773 C\n0.353464 0.253473 0.648121 C\n0.872288 0.330729 0.872773 C\n0.960899 0.644534 0.099991 C\n0.594193 0.103080 0.164316 C\n0.065292 0.997488 0.585785 C\n0.531473 0.311390 0.738929 C\n0.934708 0.497488 0.914215 C\n0.094193 0.396920 0.835684 C\n0.452184 0.646531 0.473044 C\n0.460899 0.855466 0.900009 C\n0.039101 0.144534 0.400009 C\n0.547816 0.146531 0.026956 C\n0.089753 0.312053 0.358004 C\n0.646536 0.753473 0.851879 C\n0.905807 0.896920 0.664316 C\n0.589753 0.187947 0.641996 C\n0.146536 0.746527 0.148121 C\n0.853464 0.246527 0.351879 C\n0.405807 0.603080 0.335684 C\n0.047816 0.353469 0.973044 C\n0.434708 0.002512 0.085785 C\n0.952184 0.853469 0.526956 C\n0.468527 0.811390 0.761071 C\n0.031473 0.188610 0.261071 C\n0.372288 0.169271 0.127227 C\n0.910247 0.812053 0.141996 C\n0.127712 0.830729 0.627227 C\n0.968527 0.688610 0.238929 C\n0.410247 0.687947 0.858004 C\n0.001593 0.074221 0.060883 I\n0.998407 0.574221 0.439117 I\n0.501593 0.425779 0.939117 I\n0.495992 0.204163 0.393644 I\n0.736677 0.424540 0.170662 I\n0.237724 0.575170 0.669341 I\n0.504008 0.704163 0.106356 I\n0.737724 0.924830 0.330659 I\n0.263323 0.924540 0.329338 I\n0.262276 0.424830 0.169341 I\n0.498407 0.925779 0.560883 I\n0.763323 0.575460 0.670662 I\n0.995992 0.295837 0.606356 I\n0.004008 0.795837 0.893644 I\n0.762276 0.075170 0.830659 I\n0.236677 0.075460 0.829338 I\n0.987040 0.395350 0.898993 N\n0.012960 0.895350 0.601007 N\n0.997722 0.723389 0.157417 N\n0.497722 0.776611 0.842583 N\n0.002278 0.223389 0.342583 N\n0.512960 0.604650 0.398993 N\n0.502278 0.276611 0.657417 N\n0.487040 0.104650 0.101007 N\n","nsites":156,"nelements":5,"elements":["Hg","H","C","I","N"],"chemical_system":"C-H-Hg-I-N","density":2.4101808080030835,"density_atomic":0.06609050406812406,"volume":2360.3996095899042,"volume_molar":9.111960704358621,"formula_full":"Hg4 H96 C32 I16 N8","formula_reduced":"HgH24C8(I2N)2","formula_anonymous":"AB2C4D8E24","energy":-750.1344508399999,"energy_per_atom":-4.808554172051282,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-741.18245084,"band_gap":2.5854,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0033958,"is_theoretical":false,"updated_at":"2021-11-28T01:35:34.711000Z","spacegroup":19},{"id":"mp-29104","created_at":"2022-09-04T14:44:04.815054Z","structure_string":"Ti12 Zn8 O32\n1.0\n8.482634 0.000000 0.000000\n0.000000 8.482634 0.000000\n0.000000 0.000000 8.482634\nTi Zn O\n12 8 32\ndirect\n0.625000 0.135905 0.114095 Ti\n0.614095 0.875000 0.864095 Ti\n0.635905 0.385905 0.375000 Ti\n0.364095 0.885905 0.125000 Ti\n0.885905 0.125000 0.364095 Ti\n0.114095 0.625000 0.135905 Ti\n0.385905 0.375000 0.635905 Ti\n0.864095 0.614095 0.875000 Ti\n0.135905 0.114095 0.625000 Ti\n0.375000 0.635905 0.385905 Ti\n0.875000 0.864095 0.614095 Ti\n0.125000 0.364095 0.885905 Ti\n0.256028 0.256028 0.256028 Zn\n0.006028 0.493972 0.506028 Zn\n0.493972 0.506028 0.006028 Zn\n0.506028 0.006028 0.493972 Zn\n0.756028 0.243972 0.743972 Zn\n0.243972 0.743972 0.756028 Zn\n0.743972 0.756028 0.243972 Zn\n0.993972 0.993972 0.993972 Zn\n0.109207 0.145158 0.858521 O\n0.609207 0.354842 0.141479 O\n0.145158 0.858521 0.109207 O\n0.854842 0.358521 0.390793 O\n0.858521 0.109207 0.145158 O\n0.641479 0.890793 0.645158 O\n0.359207 0.608521 0.604842 O\n0.859207 0.891479 0.395158 O\n0.640793 0.108521 0.895158 O\n0.891479 0.395158 0.859207 O\n0.895158 0.640793 0.108521 O\n0.395158 0.859207 0.891479 O\n0.608521 0.604842 0.359207 O\n0.604842 0.359207 0.608521 O\n0.108521 0.895158 0.640793 O\n0.391479 0.104842 0.140793 O\n0.104842 0.140793 0.391479 O\n0.141479 0.609207 0.354842 O\n0.358521 0.390793 0.854842 O\n0.645158 0.641479 0.890793 O\n0.391341 0.391341 0.391341 O\n0.141341 0.358659 0.641341 O\n0.641341 0.141341 0.358659 O\n0.358659 0.641341 0.141341 O\n0.108659 0.608659 0.891341 O\n0.891341 0.108659 0.608659 O\n0.608659 0.891341 0.108659 O\n0.858659 0.858659 0.858659 O\n0.140793 0.391479 0.104842 O\n0.890793 0.645158 0.641479 O\n0.390793 0.854842 0.358521 O\n0.354842 0.141479 0.609207 O\n","nsites":52,"nelements":3,"elements":["Ti","Zn","O"],"chemical_system":"O-Ti-Zn","density":4.3791538105158,"density_atomic":0.08519442123426335,"volume":610.368604500675,"volume_molar":7.068703176515067,"formula_full":"Ti12 Zn8 O32","formula_reduced":"Ti3Zn2O8","formula_anonymous":"A2B3C8","energy":-418.07613759,"energy_per_atom":-8.039925722884615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-396.09213759,"band_gap":2.5854,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0019472,"is_theoretical":true,"updated_at":"2021-11-28T01:36:29.606000Z","spacegroup":212},{"id":"mp-1374018","created_at":"2022-09-04T14:48:28.310206Z","structure_string":"Ca6 Sn4 O14\n1.0\n2.823934 -9.964178 0.000000\n2.823934 9.964178 0.000000\n0.000000 0.000000 5.784851\nCa Sn O\n6 4 14\ndirect\n0.240493 0.240493 0.301861 Ca\n0.759507 0.759507 0.801861 Ca\n0.043948 0.427105 0.195214 Ca\n0.956052 0.572895 0.695214 Ca\n0.427105 0.043948 0.195214 Ca\n0.572895 0.956052 0.695214 Ca\n0.848696 0.647937 0.249710 Sn\n0.151304 0.352063 0.749710 Sn\n0.352063 0.151304 0.749710 Sn\n0.647937 0.848696 0.249710 Sn\n0.635671 0.037121 0.288630 O\n0.364329 0.962879 0.788630 O\n0.962879 0.364329 0.788630 O\n0.037121 0.635671 0.288630 O\n0.436743 0.677498 0.946884 O\n0.563257 0.322502 0.446884 O\n0.322502 0.563257 0.446884 O\n0.677498 0.436743 0.946884 O\n0.977868 0.136042 0.054634 O\n0.022132 0.863958 0.554634 O\n0.647888 0.647888 0.207993 O\n0.352112 0.352112 0.707993 O\n0.136042 0.977868 0.054634 O\n0.863958 0.022132 0.554634 O\n","nsites":24,"nelements":3,"elements":["Ca","Sn","O"],"chemical_system":"Ca-O-Sn","density":4.791097868699635,"density_atomic":0.07372131090923338,"volume":325.5503694114868,"volume_molar":8.168792287774883,"formula_full":"Ca6 Sn4 O14","formula_reduced":"Ca3Sn2O7","formula_anonymous":"A2B3C7","energy":-163.84046604,"energy_per_atom":-6.8266860849999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-154.22246604,"band_gap":2.5854000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005706,"is_theoretical":true,"updated_at":"2021-11-28T01:39:24.542000Z","spacegroup":36},{"id":"mp-779332","created_at":"2022-09-04T14:42:54.430269Z","structure_string":"B8 Te4 O24\n1.0\n8.449882 0.000000 0.000000\n0.000000 5.242996 0.000000\n0.000000 2.706409 11.209532\nB Te O\n8 4 24\ndirect\n0.290100 0.461010 0.380981 B\n0.642481 0.963233 0.868524 B\n0.790100 0.538990 0.119019 B\n0.142481 0.036767 0.631476 B\n0.857519 0.963233 0.368524 B\n0.209900 0.461010 0.880981 B\n0.357519 0.036767 0.131476 B\n0.709900 0.538990 0.619019 B\n0.287788 0.022929 0.872195 Te\n0.787788 0.977071 0.627805 Te\n0.212212 0.022929 0.372195 Te\n0.712212 0.977071 0.127805 Te\n0.323116 0.909349 0.042543 O\n0.660983 0.292925 0.613003 O\n0.894249 0.752475 0.106774 O\n0.992684 0.108807 0.659197 O\n0.267169 0.090454 0.699275 O\n0.635024 0.615816 0.136475 O\n0.135024 0.384184 0.363525 O\n0.767169 0.909546 0.800725 O\n0.492684 0.891193 0.840803 O\n0.394249 0.247525 0.393226 O\n0.823116 0.090651 0.457457 O\n0.160983 0.707075 0.886997 O\n0.839017 0.292925 0.113003 O\n0.176884 0.909349 0.542543 O\n0.605751 0.752475 0.606774 O\n0.507316 0.108807 0.159197 O\n0.232831 0.090454 0.199275 O\n0.864976 0.615816 0.636475 O\n0.364976 0.384184 0.863525 O\n0.732831 0.909546 0.300725 O\n0.007316 0.891193 0.340803 O\n0.105751 0.247525 0.893226 O\n0.339017 0.707075 0.386997 O\n0.676884 0.090651 0.957457 O\n","nsites":36,"nelements":3,"elements":["B","Te","O"],"chemical_system":"B-O-Te","density":3.279778325755578,"density_atomic":0.07249112656925649,"volume":496.61250560930876,"volume_molar":8.30741781098763,"formula_full":"B8 Te4 O24","formula_reduced":"B2TeO6","formula_anonymous":"AB2C6","energy":-258.97505865,"energy_per_atom":-7.193751629166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.48705865,"band_gap":2.5855,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023629,"is_theoretical":true,"updated_at":"2021-11-28T01:35:57.578000Z","spacegroup":14},{"id":"mp-1222452","created_at":"2022-09-04T14:42:43.990473Z","structure_string":"Li1 Bi3 Cl2 O4\n1.0\n2.757026 -6.172866 0.000000\n2.757026 6.172866 0.000000\n0.000000 0.000000 5.514286\nLi Bi Cl O\n1 3 2 4\ndirect\n0.698807 0.301193 0.500000 Li\n0.152958 0.847042 0.000000 Bi\n0.839734 0.160266 0.000000 Bi\n0.343125 0.656875 0.500000 Bi\n0.493251 0.506749 0.000000 Cl\n0.983469 0.016531 0.500000 Cl\n0.493776 0.999449 0.752366 O\n0.000551 0.506224 0.247634 O\n0.000551 0.506224 0.752366 O\n0.493776 0.999449 0.247634 O\n","nsites":10,"nelements":4,"elements":["Li","Bi","Cl","O"],"chemical_system":"Bi-Cl-Li-O","density":6.801543132199591,"density_atomic":0.05327862473717917,"volume":187.69253240543478,"volume_molar":11.303108497463896,"formula_full":"Li1 Bi3 Cl2 O4","formula_reduced":"LiBi3(ClO2)2","formula_anonymous":"AB2C3D4","energy":-55.09272967,"energy_per_atom":-5.509272966999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.11672967,"band_gap":2.5855,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.96e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:56.170000Z","spacegroup":38},{"id":"mp-1201096","created_at":"2022-09-04T14:42:01.598514Z","structure_string":"Ca2 Cr2 Bi24 Mo8 O68\n1.0\n5.866164 0.000000 0.000000\n0.000000 11.804233 0.000000\n0.000000 5.293160 24.704949\nCa Cr Bi Mo O\n2 2 24 8 68\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.504843 0.000000 0.750000 Cr\n0.495157 0.000000 0.250000 Cr\n0.418260 0.340626 0.745169 Bi\n0.418260 0.659374 0.754831 Bi\n0.581740 0.659374 0.254831 Bi\n0.581740 0.340626 0.245169 Bi\n0.920150 0.540047 0.674328 Bi\n0.920150 0.459953 0.825672 Bi\n0.079850 0.459953 0.325672 Bi\n0.079850 0.540047 0.174328 Bi\n0.514943 0.743233 0.600283 Bi\n0.514943 0.256767 0.899717 Bi\n0.485057 0.256767 0.399717 Bi\n0.485057 0.743233 0.100283 Bi\n0.992740 0.769849 0.340528 Bi\n0.992740 0.230151 0.159472 Bi\n0.007260 0.230151 0.659472 Bi\n0.007260 0.769849 0.840528 Bi\n0.512192 0.417797 0.592400 Bi\n0.512192 0.582203 0.907600 Bi\n0.487808 0.582203 0.407600 Bi\n0.487808 0.417797 0.092400 Bi\n0.003743 0.863144 0.678203 Bi\n0.003743 0.136856 0.821797 Bi\n0.996257 0.136856 0.321797 Bi\n0.996257 0.863144 0.178203 Bi\n0.496663 0.076664 0.577166 Mo\n0.496663 0.923336 0.922834 Mo\n0.503337 0.923336 0.422834 Mo\n0.503337 0.076664 0.077166 Mo\n0.008748 0.669807 0.511581 Mo\n0.008748 0.330193 0.988419 Mo\n0.991252 0.330193 0.488419 Mo\n0.991252 0.669807 0.011581 Mo\n0.225210 0.500000 0.750000 O\n0.774790 0.500000 0.250000 O\n0.732901 0.500000 0.750000 O\n0.267099 0.500000 0.250000 O\n0.241911 0.637519 0.340485 O\n0.241911 0.362481 0.159515 O\n0.758089 0.362481 0.659515 O\n0.758089 0.637519 0.840485 O\n0.770878 0.728351 0.666540 O\n0.770878 0.271649 0.833460 O\n0.229122 0.271649 0.333460 O\n0.229122 0.728351 0.166540 O\n0.266619 0.738810 0.663957 O\n0.266619 0.261190 0.836043 O\n0.733381 0.261190 0.336043 O\n0.733381 0.738810 0.163957 O\n0.749631 0.628637 0.345052 O\n0.749631 0.371363 0.154948 O\n0.250369 0.371363 0.654948 O\n0.250369 0.628637 0.845052 O\n0.089412 0.758344 0.757248 O\n0.089412 0.241656 0.742752 O\n0.910588 0.241656 0.242752 O\n0.910588 0.758344 0.257248 O\n0.570258 0.561170 0.633829 O\n0.570258 0.438830 0.866171 O\n0.429742 0.438830 0.366171 O\n0.429742 0.561170 0.133829 O\n0.672451 0.117993 0.743328 O\n0.672451 0.882007 0.756672 O\n0.327549 0.882007 0.256672 O\n0.327549 0.117993 0.243328 O\n0.921719 0.801523 0.531701 O\n0.921719 0.198477 0.968299 O\n0.078281 0.198477 0.468299 O\n0.078281 0.801523 0.031701 O\n0.483458 0.196006 0.611518 O\n0.483458 0.803994 0.888482 O\n0.516542 0.803994 0.388482 O\n0.516542 0.196006 0.111518 O\n0.221804 0.006113 0.576044 O\n0.221804 0.993887 0.923956 O\n0.778196 0.993887 0.423956 O\n0.778196 0.006113 0.076044 O\n0.056934 0.693214 0.439465 O\n0.056934 0.306786 0.060535 O\n0.943066 0.306786 0.560535 O\n0.943066 0.693214 0.939465 O\n0.253550 0.611733 0.551899 O\n0.253550 0.388267 0.948101 O\n0.746450 0.388267 0.448101 O\n0.746450 0.611733 0.051899 O\n0.708072 0.967142 0.602592 O\n0.708072 0.032858 0.897408 O\n0.291928 0.032858 0.397408 O\n0.291928 0.967142 0.102592 O\n0.589495 0.134437 0.509904 O\n0.589495 0.865563 0.990096 O\n0.410505 0.865563 0.490096 O\n0.410505 0.134437 0.009904 O\n0.778557 0.570800 0.527884 O\n0.778557 0.429200 0.972116 O\n0.221443 0.429200 0.472116 O\n0.221443 0.570800 0.027884 O\n0.339502 0.008028 0.696004 O\n0.339502 0.991972 0.803996 O\n0.660498 0.991972 0.303996 O\n0.660498 0.008028 0.196004 O\n","nsites":104,"nelements":5,"elements":["Ca","Cr","Bi","Mo","O"],"chemical_system":"Bi-Ca-Cr-Mo-O","density":6.848253762190251,"density_atomic":0.060793535927798306,"volume":1710.7081931130972,"volume_molar":9.905889940588784,"formula_full":"Ca2 Cr2 Bi24 Mo8 O68","formula_reduced":"CaCrBi12(Mo2O17)2","formula_anonymous":"ABC4D12E34","energy":-735.9037411500001,"energy_per_atom":-7.075997511057693,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-659.57374115,"band_gap":2.5855,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0330028,"is_theoretical":false,"updated_at":"2021-11-28T01:35:33.137000Z","spacegroup":13},{"id":"mp-23092","created_at":"2022-09-04T14:47:08.147628Z","structure_string":"Ba2 Ta1 Bi1 O6\n1.0\n5.264723 -3.075627 0.000000\n5.264723 3.075627 0.000000\n3.467956 0.000000 5.014984\nBa Ta Bi O\n2 1 1 6\ndirect\n0.748816 0.748816 0.748816 Ba\n0.251184 0.251184 0.251184 Ba\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Bi\n0.725510 0.218856 0.322035 O\n0.218856 0.322035 0.725510 O\n0.322035 0.725510 0.218856 O\n0.274490 0.781144 0.677965 O\n0.677965 0.274490 0.781144 O\n0.781144 0.677965 0.274490 O\n","nsites":10,"nelements":4,"elements":["Ba","Ta","Bi","O"],"chemical_system":"Ba-Bi-O-Ta","density":7.776505914778633,"density_atomic":0.06157313436126471,"volume":162.40849363502502,"volume_molar":9.780468092896847,"formula_full":"Ba2 Ta1 Bi1 O6","formula_reduced":"Ba2TaBiO6","formula_anonymous":"ABC2D6","energy":-78.78597351,"energy_per_atom":-7.878597351000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.66397351,"band_gap":2.5855,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004922,"is_theoretical":false,"updated_at":"2021-11-28T01:37:58.512000Z","spacegroup":148},{"id":"mp-559509","created_at":"2022-09-04T14:44:23.077143Z","structure_string":"Hg4 Sb12 Xe4 F68\n1.0\n10.754459 0.000000 0.000000\n0.000000 10.820986 0.000000\n0.000000 1.098744 14.040641\nHg Sb Xe F\n4 12 4 68\ndirect\n0.136714 0.958046 0.811773 Hg\n0.636714 0.541954 0.188227 Hg\n0.363286 0.458046 0.811773 Hg\n0.863286 0.041954 0.188227 Hg\n0.243461 0.733640 0.575735 Sb\n0.520403 0.068985 0.739595 Sb\n0.756539 0.266360 0.424265 Sb\n0.872073 0.791748 0.024895 Sb\n0.020403 0.431015 0.260405 Sb\n0.372073 0.708252 0.975105 Sb\n0.743461 0.766360 0.424265 Sb\n0.979597 0.568985 0.739595 Sb\n0.256539 0.233640 0.575735 Sb\n0.127927 0.208252 0.975105 Sb\n0.627927 0.291748 0.024895 Sb\n0.479597 0.931015 0.260405 Sb\n0.089289 0.009936 0.293930 Xe\n0.589289 0.490064 0.706070 Xe\n0.910711 0.990064 0.706070 Xe\n0.410711 0.509936 0.293930 Xe\n0.178499 0.148105 0.685364 F\n0.631307 0.014140 0.217850 F\n0.539591 0.143725 0.012078 F\n0.713758 0.445741 0.052398 F\n0.883322 0.507672 0.844504 F\n0.462008 0.211534 0.798226 F\n0.460409 0.856275 0.987922 F\n0.465484 0.674931 0.863086 F\n0.037992 0.711534 0.798226 F\n0.137975 0.809947 0.481229 F\n0.150421 0.333113 0.318480 F\n0.086293 0.637383 0.623022 F\n0.362025 0.309947 0.481229 F\n0.888176 0.678029 0.461943 F\n0.650421 0.166887 0.681520 F\n0.534516 0.325069 0.136914 F\n0.213758 0.054259 0.947602 F\n0.558104 0.935628 0.665748 F\n0.960409 0.643725 0.012078 F\n0.786242 0.945741 0.052398 F\n0.388176 0.821971 0.538057 F\n0.383322 0.992328 0.155496 F\n0.616678 0.007672 0.844504 F\n0.111824 0.321971 0.538057 F\n0.268380 0.723674 0.081818 F\n0.988882 0.890173 0.946368 F\n0.637975 0.690053 0.518771 F\n0.277202 0.596519 0.504036 F\n0.011118 0.109827 0.053632 F\n0.488882 0.609827 0.053632 F\n0.286242 0.554259 0.947602 F\n0.537992 0.788466 0.201774 F\n0.586293 0.862617 0.376978 F\n0.913707 0.362617 0.376978 F\n0.731620 0.276326 0.918182 F\n0.806979 0.142244 0.339981 F\n0.941896 0.435628 0.665748 F\n0.368693 0.985860 0.782150 F\n0.306979 0.357756 0.660019 F\n0.752194 0.205699 0.107308 F\n0.693021 0.642244 0.339981 F\n0.058104 0.564372 0.334252 F\n0.511118 0.390173 0.946368 F\n0.413707 0.137383 0.623022 F\n0.722798 0.403481 0.495964 F\n0.131307 0.485860 0.782150 F\n0.039591 0.356275 0.987922 F\n0.222798 0.096519 0.504036 F\n0.747806 0.705699 0.107308 F\n0.868693 0.514140 0.217850 F\n0.962008 0.288466 0.201774 F\n0.821501 0.851895 0.314636 F\n0.441896 0.064372 0.334252 F\n0.034516 0.174931 0.863086 F\n0.678499 0.351895 0.314636 F\n0.611824 0.178029 0.461943 F\n0.965484 0.825069 0.136914 F\n0.247806 0.794301 0.892692 F\n0.768380 0.776326 0.918182 F\n0.849579 0.666887 0.681520 F\n0.349579 0.833113 0.318480 F\n0.321501 0.648105 0.685364 F\n0.231620 0.223674 0.081818 F\n0.116678 0.492328 0.155496 F\n0.777202 0.903481 0.495964 F\n0.862025 0.190053 0.518771 F\n0.193021 0.857756 0.660019 F\n0.252194 0.294301 0.892692 F\n","nsites":88,"nelements":4,"elements":["Hg","Sb","Xe","F"],"chemical_system":"F-Hg-Sb-Xe","density":4.146911452199544,"density_atomic":0.05385677373038148,"volume":1633.9634535211264,"volume_molar":11.181770356590842,"formula_full":"Hg4 Sb12 Xe4 F68","formula_reduced":"HgSb3XeF17","formula_anonymous":"ABC3D17","energy":-391.68529101,"energy_per_atom":-4.450969216022727,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-360.26929101,"band_gap":2.5858,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001817,"is_theoretical":false,"updated_at":"2021-11-28T01:36:41.031000Z","spacegroup":14},{"id":"mp-760396","created_at":"2022-09-04T14:43:50.234180Z","structure_string":"Ta2 Al2 O8\n1.0\n-3.268671 3.268671 2.983785\n3.268671 -3.268671 2.983785\n3.268671 3.268671 -2.983785\nTa Al O\n2 2 8\ndirect\n0.261733 0.761733 0.500000 Ta\n0.011733 0.011733 0.000000 Ta\n0.751385 0.251385 0.500000 Al\n0.501385 0.501385 0.000000 Al\n0.933860 0.740259 0.193601 O\n0.452756 0.253182 0.199574 O\n0.990259 0.296659 0.306399 O\n0.503182 0.803607 0.300426 O\n0.990259 0.683860 0.693601 O\n0.503182 0.202756 0.699574 O\n0.053607 0.253182 0.800426 O\n0.546659 0.740259 0.806399 O\n","nsites":12,"nelements":3,"elements":["Ta","Al","O"],"chemical_system":"Al-O-Ta","density":7.082091225781199,"density_atomic":0.09410469868966681,"volume":127.51754340740122,"volume_molar":6.399404964739835,"formula_full":"Ta2 Al2 O8","formula_reduced":"TaAlO4","formula_anonymous":"ABC4","energy":-110.94898232,"energy_per_atom":-9.245748526666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-105.45298232,"band_gap":2.5859,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.127000Z","spacegroup":109},{"id":"mp-1192874","created_at":"2022-09-04T14:41:29.162958Z","structure_string":"Na4 Ag4 S8 O12\n1.0\n0.000000 6.241314 0.000000\n-0.036344 0.000000 8.572584\n9.067862 0.000000 -2.554368\nNa Ag S O\n4 4 8 12\ndirect\n0.137252 0.170425 0.939876 Na\n0.637252 0.329575 0.060124 Na\n0.862748 0.829575 0.060124 Na\n0.362748 0.670425 0.939876 Na\n0.510877 0.780650 0.444380 Ag\n0.010877 0.719350 0.555620 Ag\n0.489123 0.219350 0.555620 Ag\n0.989123 0.280650 0.444380 Ag\n0.281392 0.540544 0.399503 S\n0.781392 0.959456 0.600497 S\n0.718608 0.459456 0.600497 S\n0.218608 0.040544 0.399503 S\n0.129229 0.509540 0.193890 S\n0.629229 0.990460 0.806110 S\n0.870771 0.490460 0.806110 S\n0.370771 0.009540 0.193890 S\n0.300791 0.466060 0.080226 O\n0.800791 0.033940 0.919774 O\n0.699209 0.533940 0.919774 O\n0.199209 0.966060 0.080226 O\n0.981136 0.369886 0.179152 O\n0.481136 0.130114 0.820848 O\n0.018864 0.630114 0.820848 O\n0.518864 0.869886 0.179152 O\n0.019784 0.660009 0.193863 O\n0.519784 0.839991 0.806137 O\n0.980216 0.339991 0.806137 O\n0.480216 0.160009 0.193863 O\n","nsites":28,"nelements":4,"elements":["Na","Ag","S","O"],"chemical_system":"Ag-Na-O-S","density":3.3305574585648814,"density_atomic":0.057780902196104704,"volume":484.5891797426385,"volume_molar":10.422372325653965,"formula_full":"Na4 Ag4 S8 O12","formula_reduced":"NaAgS2O3","formula_anonymous":"ABC2D3","energy":-148.79185746,"energy_per_atom":-5.3139949092857135,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.54785746,"band_gap":2.586,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012004,"is_theoretical":false,"updated_at":"2021-11-28T01:35:21.735000Z","spacegroup":14},{"id":"mp-1212778","created_at":"2022-09-04T14:45:53.185913Z","structure_string":"Gd4 In4 O12\n1.0\n5.603476 0.000000 0.000000\n0.000000 5.932986 0.000000\n0.000000 0.000000 8.215895\nGd In O\n4 4 12\ndirect\n0.020240 0.436589 0.250000 Gd\n0.979760 0.563411 0.750000 Gd\n0.520240 0.063411 0.750000 Gd\n0.479760 0.936589 0.250000 Gd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.314445 0.189542 0.070570 O\n0.685555 0.810458 0.929430 O\n0.814445 0.310458 0.929430 O\n0.685555 0.810458 0.570570 O\n0.185555 0.689542 0.070570 O\n0.314445 0.189542 0.429430 O\n0.185555 0.689542 0.429430 O\n0.814445 0.310458 0.570570 O\n0.638808 0.565907 0.250000 O\n0.361192 0.434093 0.750000 O\n0.138808 0.934093 0.750000 O\n0.861192 0.065907 0.250000 O\n","nsites":20,"nelements":3,"elements":["Gd","In","O"],"chemical_system":"Gd-In-O","density":7.783289466450447,"density_atomic":0.07322245329089401,"volume":273.14026095991534,"volume_molar":8.224445493618713,"formula_full":"Gd4 In4 O12","formula_reduced":"GdInO3","formula_anonymous":"ABC3","energy":-184.63279657,"energy_per_atom":-9.2316398285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-176.38879657,"band_gap":2.586,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":28.0000002,"is_theoretical":true,"updated_at":"2021-11-28T01:37:13.395000Z","spacegroup":62}]}