{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=84","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=82","results":[{"id":"mp-720985","created_at":"2022-09-04T14:39:08.304675Z","structure_string":"Ca1 Er15 Si8 Se11 Cl1 O28\n1.0\n5.931888 9.108714 0.000000\n-5.931888 9.108714 0.000000\n0.000000 7.707307 9.011713\nCa Er Si Se Cl O\n1 15 8 11 1 28\ndirect\n0.331063 0.331063 0.181445 Ca\n0.655984 0.185316 0.329495 Er\n0.299758 0.952311 0.301228 Er\n0.330460 0.330460 0.658273 Er\n0.699808 0.048425 0.047358 Er\n0.047403 0.704188 0.703865 Er\n0.185316 0.655984 0.329495 Er\n0.947311 0.301796 0.949263 Er\n0.669023 0.669023 0.818974 Er\n0.048425 0.699808 0.047358 Er\n0.816746 0.344713 0.669589 Er\n0.301796 0.947311 0.949263 Er\n0.952311 0.299758 0.301228 Er\n0.669748 0.669748 0.341683 Er\n0.704188 0.047403 0.703865 Er\n0.344713 0.816746 0.669589 Er\n0.784784 0.536449 0.090110 Si\n0.536449 0.784784 0.090110 Si\n0.089765 0.089765 0.784663 Si\n0.909321 0.909321 0.463866 Si\n0.089462 0.089462 0.536081 Si\n0.908939 0.908939 0.216944 Si\n0.463666 0.215017 0.910118 Si\n0.215017 0.463666 0.910118 Si\n0.354063 0.644874 0.501719 Se\n0.377404 0.377404 0.378854 Se\n0.876357 0.876357 0.875153 Se\n0.502610 0.996120 0.358017 Se\n0.000479 0.501658 0.643486 Se\n0.996120 0.502610 0.358017 Se\n0.648907 0.357116 0.995105 Se\n0.625801 0.625801 0.624206 Se\n0.357116 0.648907 0.995105 Se\n0.644874 0.354063 0.501719 Se\n0.501658 0.000479 0.643486 Se\n0.125281 0.125281 0.124234 Cl\n0.819711 0.351117 0.164686 O\n0.573932 0.851240 0.161777 O\n0.844475 0.087746 0.147044 O\n0.607870 0.607870 0.143228 O\n0.160898 0.913427 0.574080 O\n0.145520 0.422167 0.845744 O\n0.351117 0.819711 0.164686 O\n0.164954 0.164954 0.820035 O\n0.086254 0.845188 0.418987 O\n0.852319 0.574309 0.913835 O\n0.142932 0.142932 0.607259 O\n0.833993 0.833993 0.648387 O\n0.424471 0.138429 0.086172 O\n0.087746 0.844475 0.147044 O\n0.912828 0.161059 0.852555 O\n0.574309 0.852319 0.913835 O\n0.160457 0.160457 0.352390 O\n0.855526 0.855526 0.394141 O\n0.138429 0.424471 0.086172 O\n0.913427 0.160898 0.574080 O\n0.833835 0.833835 0.183159 O\n0.648484 0.184919 0.832086 O\n0.851240 0.573932 0.161777 O\n0.845188 0.086255 0.418987 O\n0.392280 0.392280 0.856979 O\n0.161059 0.912828 0.852555 O\n0.422167 0.145520 0.845744 O\n0.184919 0.648484 0.832086 O\n","nsites":64,"nelements":6,"elements":["Ca","Er","Si","Se","Cl","O"],"chemical_system":"Ca-Cl-Er-O-Se-Si","density":7.034826761676025,"density_atomic":0.06571925288456291,"volume":973.8394335129948,"volume_molar":9.163434603521745,"formula_full":"Ca1 Er15 Si8 Se11 Cl1 O28","formula_reduced":"CaEr15Si8Se11ClO28","formula_anonymous":"ABC8D11E15F28","energy":-497.34570744,"energy_per_atom":-7.77102667875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-472.30370744,"band_gap":2.4593000000000007,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0051692,"is_theoretical":true,"updated_at":"2021-11-28T01:34:34.995000Z","spacegroup":8},{"id":"mp-849723","created_at":"2022-09-04T14:39:07.265787Z","structure_string":"Li8 Mn8 P16 O56\n1.0\n9.730950 0.000000 0.000000\n-0.135588 9.838519 0.000000\n-0.009193 -1.986095 10.894832\nLi Mn P O\n8 8 16 56\ndirect\n0.289981 0.119719 0.452675 Li\n0.893878 0.088067 0.020892 Li\n0.404364 0.416711 0.975351 Li\n0.795519 0.391125 0.543693 Li\n0.888906 0.649850 0.047814 Li\n0.109826 0.909621 0.979365 Li\n0.416891 0.827870 0.454570 Li\n0.715821 0.889879 0.550143 Li\n0.072898 0.199328 0.665369 Mn\n0.774087 0.278056 0.839153 Mn\n0.286886 0.227166 0.164841 Mn\n0.573061 0.306549 0.335018 Mn\n0.423251 0.699951 0.673262 Mn\n0.707896 0.765053 0.831802 Mn\n0.226052 0.712638 0.163084 Mn\n0.928253 0.806098 0.336012 Mn\n0.556330 0.023925 0.751176 P\n0.288796 0.120497 0.878582 P\n0.068215 0.060571 0.243742 P\n0.849503 0.132592 0.432252 P\n0.352571 0.378508 0.575841 P\n0.577755 0.432240 0.758594 P\n0.935318 0.536965 0.762773 P\n0.791199 0.380931 0.120969 P\n0.208739 0.614215 0.880975 P\n0.065791 0.461301 0.247268 P\n0.430427 0.563894 0.242745 P\n0.652672 0.629437 0.425503 P\n0.144866 0.874021 0.563988 P\n0.932270 0.939318 0.756990 P\n0.709986 0.881733 0.118955 P\n0.437576 0.968027 0.236222 P\n0.577247 0.014759 0.616250 O\n0.154594 0.025622 0.548439 O\n0.923629 0.088074 0.727651 O\n0.662703 0.105919 0.839048 O\n0.412634 0.099187 0.780361 O\n0.177392 0.190147 0.811259 O\n0.341652 0.228144 0.991642 O\n0.746807 0.021266 0.096434 O\n0.933678 0.130709 0.306432 O\n0.061812 0.064331 0.108544 O\n0.447005 0.115566 0.201090 O\n0.716098 0.206817 0.414078 O\n0.192511 0.151162 0.299780 O\n0.931939 0.223863 0.536555 O\n0.429023 0.290877 0.466725 O\n0.693464 0.337932 0.692940 O\n0.214539 0.307675 0.589668 O\n0.938564 0.392109 0.803881 O\n0.436116 0.367587 0.699633 O\n0.580835 0.410718 0.890337 O\n0.242321 0.477777 0.911067 O\n0.834419 0.270546 0.006333 O\n0.671157 0.318741 0.186048 O\n0.915110 0.390036 0.218011 O\n0.421559 0.414117 0.269915 O\n0.161920 0.371725 0.152574 O\n0.895346 0.538086 0.633151 O\n0.663391 0.482141 0.446475 O\n0.346808 0.532480 0.570576 O\n0.093437 0.468525 0.379415 O\n0.850568 0.635714 0.861775 O\n0.589105 0.582386 0.736781 O\n0.088824 0.598849 0.779529 O\n0.323928 0.691366 0.822745 O\n0.149603 0.716621 0.996081 O\n0.767929 0.517799 0.086331 O\n0.413208 0.571594 0.108813 O\n0.576658 0.624906 0.294278 O\n0.058941 0.605585 0.199236 O\n0.789746 0.700697 0.411695 O\n0.322916 0.667892 0.310220 O\n0.563776 0.723169 0.522873 O\n0.058928 0.783288 0.463431 O\n0.807601 0.848547 0.701062 O\n0.286020 0.815626 0.581761 O\n0.543731 0.870930 0.785265 O\n0.941165 0.934162 0.891877 O\n0.067260 0.870612 0.692872 O\n0.254327 0.984364 0.910876 O\n0.661586 0.776779 0.004648 O\n0.824621 0.806924 0.182136 O\n0.584928 0.896223 0.216563 O\n0.335539 0.877914 0.148991 O\n0.076300 0.911720 0.272229 O\n0.831514 0.982136 0.445256 O\n0.409378 0.975844 0.371157 O\n","nsites":88,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":3.0034373334066635,"density_atomic":0.08436788552086402,"volume":1043.050912758004,"volume_molar":7.137953882358158,"formula_full":"Li8 Mn8 P16 O56","formula_reduced":"LiMnP2O7","formula_anonymous":"ABC2D7","energy":-672.92681565,"energy_per_atom":-7.6468956323863635,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-621.11081565,"band_gap":0.2467000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":31.9956982,"is_theoretical":true,"updated_at":"2021-11-28T01:34:36.262000Z","spacegroup":1},{"id":"mp-1120823","created_at":"2022-09-04T14:39:08.307005Z","structure_string":"V16 Bi12\n1.0\n2.113569 -6.940265 0.000000\n2.113569 6.940265 0.000000\n0.000000 0.000000 20.394288\nV Bi\n16 12\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.101155 0.898845 0.750000 V\n0.898845 0.101155 0.250000 V\n0.706096 0.293904 0.169328 V\n0.293904 0.706096 0.830672 V\n0.293904 0.706096 0.669328 V\n0.706096 0.293904 0.330672 V\n0.539695 0.460305 0.094797 V\n0.460305 0.539695 0.905203 V\n0.460305 0.539695 0.594797 V\n0.539695 0.460305 0.405203 V\n0.601450 0.398550 0.983729 V\n0.398550 0.601450 0.016271 V\n0.398550 0.601450 0.483729 V\n0.601450 0.398550 0.516271 V\n0.462766 0.537234 0.750000 Bi\n0.537234 0.462766 0.250000 Bi\n0.735439 0.264561 0.750000 Bi\n0.264561 0.735439 0.250000 Bi\n0.899209 0.100791 0.116445 Bi\n0.100791 0.899209 0.883555 Bi\n0.100791 0.899209 0.616445 Bi\n0.899209 0.100791 0.383555 Bi\n0.815987 0.184013 0.928902 Bi\n0.184013 0.815987 0.071098 Bi\n0.184013 0.815987 0.428902 Bi\n0.815987 0.184013 0.571098 Bi\n","nsites":28,"nelements":2,"elements":["V","Bi"],"chemical_system":"Bi-V","density":9.222019494496124,"density_atomic":0.046797968832530054,"volume":598.3165658364371,"volume_molar":12.868380637524396,"formula_full":"V16 Bi12","formula_reduced":"V4Bi3","formula_anonymous":"A3B4","energy":-184.29936268,"energy_per_atom":-6.582120095714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-184.29936268,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.1985603,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.655000Z","spacegroup":63},{"id":"mp-780396","created_at":"2022-09-04T14:39:09.813275Z","structure_string":"Sr4 Ca8 I24\n1.0\n7.298126 0.000000 0.000000\n0.000000 8.093771 0.000000\n0.000000 0.000000 27.059663\nSr Ca I\n4 8 24\ndirect\n0.000000 0.250000 0.378930 Sr\n0.000000 0.750000 0.621070 Sr\n0.500000 0.250000 0.878930 Sr\n0.500000 0.750000 0.121070 Sr\n0.000000 0.250000 0.045717 Ca\n0.000000 0.750000 0.286737 Ca\n0.000000 0.250000 0.713263 Ca\n0.000000 0.750000 0.954283 Ca\n0.500000 0.250000 0.213263 Ca\n0.500000 0.750000 0.786737 Ca\n0.500000 0.250000 0.545717 Ca\n0.500000 0.750000 0.454283 Ca\n0.237164 0.572425 0.036577 I\n0.237164 0.072425 0.963423 I\n0.249599 0.567934 0.207302 I\n0.249599 0.067934 0.792698 I\n0.241662 0.591952 0.371946 I\n0.241662 0.091952 0.628054 I\n0.258338 0.091952 0.128054 I\n0.258338 0.591952 0.871946 I\n0.250401 0.067934 0.292698 I\n0.250401 0.567934 0.707302 I\n0.262836 0.072425 0.463423 I\n0.262836 0.572425 0.536577 I\n0.737164 0.927575 0.536577 I\n0.737164 0.427575 0.463423 I\n0.749599 0.432066 0.292698 I\n0.749599 0.932066 0.707302 I\n0.741662 0.908048 0.871946 I\n0.741662 0.408048 0.128054 I\n0.758338 0.908048 0.371946 I\n0.758338 0.408048 0.628054 I\n0.750401 0.932066 0.207302 I\n0.750401 0.432066 0.792698 I\n0.762836 0.927575 0.036577 I\n0.762836 0.427575 0.963423 I\n","nsites":36,"nelements":3,"elements":["Sr","Ca","I"],"chemical_system":"Ca-I-Sr","density":3.8613125333664384,"density_atomic":0.022522564925156686,"volume":1598.3969907348176,"volume_molar":26.73825463490413,"formula_full":"Sr4 Ca8 I24","formula_reduced":"SrCa2I6","formula_anonymous":"AB2C6","energy":-127.07842958,"energy_per_atom":-3.529956377222222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-117.98242958,"band_gap":3.711,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0116061,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.782000Z","spacegroup":60},{"id":"mp-1204090","created_at":"2022-09-04T14:39:08.309230Z","structure_string":"P12 H34 S12 N14 O14\n1.0\n11.621424 0.000000 0.000000\n3.439594 11.136294 0.000000\n5.522898 4.272220 9.418149\nP H S N O\n12 34 12 14 14\ndirect\n0.120664 0.784709 0.168404 P\n0.879336 0.215291 0.831596 P\n0.858988 0.773765 0.188243 P\n0.141012 0.226235 0.811757 P\n0.097846 0.779722 0.929367 P\n0.902154 0.220278 0.070633 P\n0.111113 0.054906 0.707158 P\n0.888887 0.945094 0.292842 P\n0.851040 0.941149 0.901986 P\n0.148960 0.058851 0.098014 P\n0.278667 0.956413 0.872105 P\n0.721333 0.043587 0.127895 P\n0.349479 0.767230 0.045221 H\n0.650521 0.232770 0.954779 H\n0.958760 0.755851 0.848704 H\n0.041240 0.244149 0.151296 H\n0.234136 0.243294 0.575131 H\n0.765864 0.756706 0.424869 H\n0.336453 0.317430 0.351770 H\n0.663547 0.682570 0.648230 H\n0.360852 0.394612 0.417255 H\n0.639148 0.605388 0.582745 H\n0.282041 0.446786 0.164385 H\n0.717959 0.553214 0.835615 H\n0.312894 0.305181 0.172779 H\n0.687106 0.694819 0.827221 H\n0.466572 0.623261 0.166290 H\n0.533428 0.376739 0.833710 H\n0.512468 0.631315 0.010437 H\n0.487532 0.368685 0.989563 H\n0.440324 0.581630 0.388347 H\n0.559676 0.418370 0.611653 H\n0.533139 0.460263 0.365490 H\n0.466861 0.539737 0.634510 H\n0.020797 0.694946 0.686142 H\n0.979203 0.305054 0.313858 H\n0.969086 0.576464 0.835826 H\n0.030914 0.423536 0.164174 H\n0.462017 0.747670 0.429613 H\n0.537983 0.252330 0.570387 H\n0.315711 0.712644 0.499675 H\n0.684289 0.287356 0.500325 H\n0.141695 0.733367 0.450898 H\n0.858305 0.266633 0.549102 H\n0.133261 0.852748 0.482644 H\n0.866739 0.147252 0.517356 H\n0.786119 0.616682 0.249578 S\n0.213881 0.383318 0.750422 S\n0.135746 0.629632 0.330837 S\n0.864254 0.370368 0.669163 S\n0.206659 0.626307 0.907411 S\n0.793341 0.373693 0.092589 S\n0.155351 0.041546 0.534368 S\n0.844649 0.958454 0.465632 S\n0.715028 0.957510 0.846202 S\n0.284972 0.042490 0.153798 S\n0.452295 0.981693 0.730322 S\n0.547705 0.018307 0.269678 S\n0.167719 0.927127 0.830845 N\n0.832281 0.072873 0.169155 N\n0.260876 0.828757 0.028745 N\n0.739124 0.171243 0.971255 N\n0.026696 0.774664 0.097350 N\n0.973304 0.225336 0.902650 N\n0.967311 0.817374 0.889631 N\n0.032689 0.182626 0.110369 N\n0.164168 0.184437 0.685392 N\n0.835832 0.815563 0.314608 N\n0.194203 0.082450 0.925810 N\n0.805797 0.917550 0.074190 N\n0.054004 0.927307 0.192496 N\n0.945996 0.072693 0.807504 N\n0.333187 0.310038 0.441124 O\n0.666813 0.689962 0.558876 O\n0.347370 0.370757 0.174706 O\n0.652630 0.629243 0.825294 O\n0.466103 0.680822 0.069934 O\n0.533897 0.319178 0.930066 O\n0.462273 0.523311 0.339286 O\n0.537727 0.476689 0.660714 O\n0.949626 0.670237 0.783160 O\n0.050374 0.329763 0.216840 O\n0.407811 0.673993 0.481192 O\n0.592189 0.326007 0.518808 O\n0.148004 0.756670 0.518531 O\n0.851996 0.243330 0.481469 O\n","nsites":86,"nelements":5,"elements":["P","H","S","N","O"],"chemical_system":"H-N-O-P-S","density":1.6495416014517346,"density_atomic":0.07055582266958303,"volume":1218.8930232270543,"volume_molar":8.535285299134037,"formula_full":"P12 H34 S12 N14 O14","formula_reduced":"P6H17S6(NO)7","formula_anonymous":"A6B6C7D7E17","energy":-490.89139397,"energy_per_atom":-5.708039464767442,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-470.18339397,"band_gap":3.6639,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000679,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.008000Z","spacegroup":2},{"id":"mp-1028353","created_at":"2022-09-04T14:39:09.827359Z","structure_string":"Cs1 Mg14 Ni1\n1.0\n6.438118 -0.000000 0.000000\n-3.219059 5.575573 0.000000\n0.000000 -0.000000 10.638445\nCs Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.154133 0.827066 0.125000 Mg\n0.173468 0.836734 0.625000 Mg\n0.672934 0.345867 0.125000 Mg\n0.663266 0.326532 0.625000 Mg\n0.672934 0.827066 0.125000 Mg\n0.663266 0.836734 0.625000 Mg\n0.331389 0.168611 0.341940 Mg\n0.331389 0.168611 0.908060 Mg\n0.331389 0.662778 0.341940 Mg\n0.331389 0.662778 0.908060 Mg\n0.837222 0.168611 0.341940 Mg\n0.837222 0.168611 0.908060 Mg\n0.833333 0.666667 0.384786 Mg\n0.833333 0.666667 0.865214 Mg\n0.166667 0.333333 0.125000 Ni\n","nsites":16,"nelements":3,"elements":["Cs","Mg","Ni"],"chemical_system":"Cs-Mg-Ni","density":2.3127413399980234,"density_atomic":0.04189800954426514,"volume":381.8797163406066,"volume_molar":14.37333378245003,"formula_full":"Cs1 Mg14 Ni1","formula_reduced":"CsMg14Ni","formula_anonymous":"ABC14","energy":-25.63900165,"energy_per_atom":-1.602437603125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.63900165,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1e-07,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.757000Z","spacegroup":187},{"id":"mp-1245772","created_at":"2022-09-04T14:39:09.834217Z","structure_string":"Na4 Mg4 N4\n1.0\n6.637975 0.000000 0.000000\n0.000000 3.745103 0.000000\n0.000000 0.000000 6.207072\nNa Mg N\n4 4 4\ndirect\n0.543191 0.250000 0.845148 Na\n0.043191 0.250000 0.654852 Na\n0.456809 0.750000 0.154852 Na\n0.956809 0.750000 0.345148 Na\n0.644890 0.250000 0.416334 Mg\n0.144890 0.250000 0.083666 Mg\n0.355110 0.750000 0.583666 Mg\n0.855110 0.750000 0.916334 Mg\n0.814266 0.250000 0.111177 N\n0.314266 0.250000 0.388823 N\n0.185734 0.750000 0.888823 N\n0.685734 0.750000 0.611177 N\n","nsites":12,"nelements":3,"elements":["Na","Mg","N"],"chemical_system":"Mg-N-Na","density":2.638723049647582,"density_atomic":0.07776695317632548,"volume":154.3071897492462,"volume_molar":7.743830141249914,"formula_full":"Na4 Mg4 N4","formula_reduced":"NaMgN","formula_anonymous":"ABC","energy":-49.35198092,"energy_per_atom":-4.112665076666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.90798092,"band_gap":0.9534999999999996,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.66e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:34.615000Z","spacegroup":62},{"id":"mp-752398","created_at":"2022-09-04T14:39:08.316302Z","structure_string":"Ba1 Cu1 O2\n1.0\n4.024772 0.000000 0.000000\n0.000000 4.024772 0.000000\n0.000000 0.000000 3.877339\nBa Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n","nsites":4,"nelements":3,"elements":["Ba","Cu","O"],"chemical_system":"Ba-Cu-O","density":6.156723618315564,"density_atomic":0.06368595297966648,"volume":62.80819887043398,"volume_molar":9.455995361995662,"formula_full":"Ba1 Cu1 O2","formula_reduced":"BaCuO2","formula_anonymous":"ABC2","energy":-23.57266998,"energy_per_atom":-5.893167495,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.19866998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004168,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.521000Z","spacegroup":123},{"id":"mp-1211021","created_at":"2022-09-04T14:39:08.319484Z","structure_string":"Mg8 Be12 N8 F48\n1.0\n10.067019 0.000000 0.000000\n0.000000 10.067019 0.000000\n0.000000 0.000000 10.067019\nMg Be N F\n8 12 8 48\ndirect\n0.335588 0.335588 0.335588 Mg\n0.164412 0.664412 0.835588 Mg\n0.664412 0.835588 0.164412 Mg\n0.835588 0.164412 0.664412 Mg\n0.601697 0.601697 0.601697 Mg\n0.898303 0.398303 0.101697 Mg\n0.398303 0.101697 0.898303 Mg\n0.101697 0.898303 0.398303 Mg\n0.017624 0.218097 0.375309 Be\n0.482376 0.781903 0.875309 Be\n0.982376 0.718097 0.124691 Be\n0.375309 0.017624 0.218097 Be\n0.517624 0.281903 0.624691 Be\n0.875309 0.482376 0.781903 Be\n0.124691 0.982376 0.718097 Be\n0.624691 0.517624 0.281903 Be\n0.218097 0.375309 0.017624 Be\n0.718097 0.124691 0.982376 Be\n0.281903 0.624691 0.517624 Be\n0.781903 0.875309 0.482376 Be\n0.049229 0.049229 0.049229 N\n0.450771 0.950771 0.549229 N\n0.950771 0.549229 0.450771 N\n0.549229 0.450771 0.950771 N\n0.816515 0.816515 0.816515 N\n0.683485 0.183485 0.316515 N\n0.183485 0.316515 0.683485 N\n0.316515 0.683485 0.183485 N\n0.013811 0.067589 0.333806 F\n0.486189 0.932411 0.833806 F\n0.986189 0.567589 0.166194 F\n0.333806 0.013811 0.067589 F\n0.513811 0.432411 0.666194 F\n0.833806 0.486189 0.932411 F\n0.166194 0.986189 0.567589 F\n0.666194 0.513811 0.432411 F\n0.067589 0.333806 0.013811 F\n0.567589 0.166194 0.986189 F\n0.432411 0.666194 0.513811 F\n0.932411 0.833806 0.486189 F\n0.271005 0.494100 0.436255 F\n0.228995 0.505900 0.936255 F\n0.728995 0.994100 0.063745 F\n0.436255 0.271005 0.494100 F\n0.771005 0.005900 0.563745 F\n0.936255 0.228995 0.505900 F\n0.063745 0.728995 0.994100 F\n0.563745 0.771005 0.005900 F\n0.494100 0.436255 0.271005 F\n0.994100 0.063745 0.728995 F\n0.005900 0.563745 0.771005 F\n0.505900 0.936255 0.228995 F\n0.044028 0.807863 0.232890 F\n0.455972 0.192137 0.732890 F\n0.955972 0.307863 0.267110 F\n0.232890 0.044028 0.807863 F\n0.544028 0.692137 0.767110 F\n0.732890 0.455972 0.192137 F\n0.267110 0.955972 0.307863 F\n0.767110 0.544028 0.692137 F\n0.807863 0.232890 0.044028 F\n0.307863 0.267110 0.955972 F\n0.692137 0.767110 0.544028 F\n0.192137 0.732890 0.455972 F\n0.165439 0.256476 0.397966 F\n0.334561 0.743524 0.897966 F\n0.834561 0.756476 0.102034 F\n0.397966 0.165439 0.256476 F\n0.665439 0.243524 0.602034 F\n0.897966 0.334561 0.743524 F\n0.102034 0.834561 0.756476 F\n0.602034 0.665439 0.243524 F\n0.256476 0.397966 0.165439 F\n0.756476 0.102034 0.834561 F\n0.243524 0.602034 0.665439 F\n0.743524 0.897966 0.334561 F\n","nsites":76,"nelements":4,"elements":["Mg","Be","N","F"],"chemical_system":"Be-F-Mg-N","density":2.1591079555377934,"density_atomic":0.07449222175545485,"volume":1020.2407474097756,"volume_molar":8.084254460512204,"formula_full":"Mg8 Be12 N8 F48","formula_reduced":"Mg2Be3(NF6)2","formula_anonymous":"A2B2C3D12","energy":-392.54425753,"energy_per_atom":-5.165056020131579,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-370.36825753,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.0129964,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.426000Z","spacegroup":198},{"id":"mp-1211166","created_at":"2022-09-04T14:39:09.842820Z","structure_string":"Mn2 V4 O20\n1.0\n-0.055131 0.000000 6.977473\n-6.528743 4.674184 2.449353\n-6.528743 -4.674184 2.449353\nMn V O\n2 4 20\ndirect\n0.302994 0.893351 0.365106 Mn\n0.802994 0.365106 0.893351 Mn\n0.094277 0.524330 0.455852 V\n0.594277 0.455852 0.524330 V\n0.972955 0.326725 0.255932 V\n0.472955 0.255932 0.326725 V\n0.440867 0.047745 0.428054 O\n0.940867 0.428054 0.047745 O\n0.474607 0.016678 0.953735 O\n0.974607 0.953735 0.016678 O\n0.125562 0.733108 0.354751 O\n0.625562 0.354751 0.733108 O\n0.015953 0.897956 0.662181 O\n0.515953 0.662181 0.897956 O\n0.473607 0.669447 0.501262 O\n0.973607 0.501262 0.669447 O\n0.360402 0.394301 0.498974 O\n0.860402 0.498974 0.394301 O\n0.840067 0.884457 0.677096 O\n0.340067 0.677096 0.884457 O\n0.014298 0.094080 0.904710 O\n0.514298 0.904710 0.094080 O\n0.207601 0.386620 0.283012 O\n0.707601 0.283012 0.386620 O\n0.096809 0.115214 0.271324 O\n0.596809 0.271324 0.115214 O\n","nsites":26,"nelements":3,"elements":["Mn","V","O"],"chemical_system":"Mn-O-V","density":2.478053256210656,"density_atomic":0.06123491131011238,"volume":424.59439303060344,"volume_molar":9.834489233604065,"formula_full":"Mn2 V4 O20","formula_reduced":"MnV2O10","formula_anonymous":"AB2C10","energy":-189.08699697,"energy_per_atom":-7.272576806538462,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.73099697,"band_gap":0.4029,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.0000744,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.353000Z","spacegroup":9},{"id":"mp-704184","created_at":"2022-09-04T14:39:09.844123Z","structure_string":"Li4 Mn4 P16 O48\n1.0\n9.314677 0.000000 0.000000\n0.000000 9.314677 0.000000\n0.000000 0.000000 9.332751\nLi Mn P O\n4 4 16 48\ndirect\n0.250000 0.750000 0.750000 Li\n0.750000 0.250000 0.750000 Li\n0.750000 0.750000 0.250000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.230612 0.000000 P\n0.769388 0.000000 0.000000 P\n0.269388 0.500000 0.500000 P\n0.500000 0.278465 0.000000 P\n0.721535 0.500000 0.000000 P\n0.230612 0.000000 0.000000 P\n0.500000 0.721535 0.000000 P\n0.500000 0.730612 0.500000 P\n0.221535 0.000000 0.500000 P\n0.000000 0.221535 0.500000 P\n0.278465 0.500000 0.000000 P\n0.778465 0.000000 0.500000 P\n0.000000 0.778465 0.500000 P\n0.500000 0.269388 0.500000 P\n0.000000 0.769388 0.000000 P\n0.730612 0.500000 0.500000 P\n0.379447 0.620553 0.563547 O\n0.614281 0.614281 0.926854 O\n0.299665 0.072732 0.379088 O\n0.799665 0.572732 0.120912 O\n0.379447 0.379447 0.436453 O\n0.879447 0.120553 0.936453 O\n0.437702 0.809350 0.374593 O\n0.427268 0.200335 0.120912 O\n0.200335 0.427268 0.120912 O\n0.190650 0.437702 0.625407 O\n0.927268 0.700335 0.379088 O\n0.620553 0.379447 0.563547 O\n0.885719 0.885719 0.573146 O\n0.937702 0.309350 0.125407 O\n0.620553 0.620553 0.436453 O\n0.200335 0.572732 0.879088 O\n0.572732 0.799665 0.120912 O\n0.385719 0.385719 0.926854 O\n0.799665 0.427268 0.879088 O\n0.190650 0.562298 0.374593 O\n0.309350 0.062298 0.874593 O\n0.700335 0.927268 0.379088 O\n0.114281 0.885719 0.426854 O\n0.062298 0.690650 0.125407 O\n0.309350 0.937702 0.125407 O\n0.072732 0.700335 0.620912 O\n0.885719 0.114281 0.426854 O\n0.299665 0.927268 0.620912 O\n0.385719 0.614281 0.073146 O\n0.562298 0.809350 0.625407 O\n0.437702 0.190650 0.625407 O\n0.427268 0.799665 0.879088 O\n0.562298 0.190650 0.374593 O\n0.072732 0.299665 0.379088 O\n0.809350 0.437702 0.374593 O\n0.879447 0.879447 0.063547 O\n0.690650 0.062298 0.125407 O\n0.690650 0.937702 0.874593 O\n0.937702 0.690650 0.874593 O\n0.062298 0.309350 0.874593 O\n0.927268 0.299665 0.620912 O\n0.809350 0.562298 0.625407 O\n0.572732 0.200335 0.879088 O\n0.614281 0.385719 0.073146 O\n0.114281 0.114281 0.573146 O\n0.120553 0.879447 0.936453 O\n0.120553 0.120553 0.063547 O\n0.700335 0.072732 0.620912 O\n","nsites":72,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":3.0987583121853675,"density_atomic":0.08891749478578201,"volume":809.7394126258365,"volume_molar":6.772728780211818,"formula_full":"Li4 Mn4 P16 O48","formula_reduced":"LiMn(PO3)4","formula_anonymous":"ABC4D12","energy":-545.24051853,"energy_per_atom":-7.572784979583334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-505.59251853,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0011737,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.519000Z","spacegroup":134},{"id":"mp-1207022","created_at":"2022-09-04T14:39:11.324167Z","structure_string":"K1 P2 Ru2\n1.0\n-2.027840 2.027840 6.345275\n2.027840 -2.027840 6.345275\n2.027840 2.027840 -6.345275\nK P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.337313 0.337313 0.000000 P\n0.662687 0.662687 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n","nsites":5,"nelements":3,"elements":["K","P","Ru"],"chemical_system":"K-P-Ru","density":4.823698752218254,"density_atomic":0.04790625184331409,"volume":104.37051131350015,"volume_molar":12.570678206461405,"formula_full":"K1 P2 Ru2","formula_reduced":"K(PRu)2","formula_anonymous":"AB2C2","energy":-33.64706022,"energy_per_atom":-6.729412044,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.64706022,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003877,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.923000Z","spacegroup":139}]}