{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=67","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=65","results":[{"id":"mp-761048","created_at":"2022-09-04T14:39:45.575686Z","structure_string":"Li20 Ti4 Mn12 O32\n1.0\n8.549980 0.000000 0.000000\n0.021527 8.673208 0.000000\n0.019382 0.013020 8.815851\nLi Ti Mn O\n20 4 12 32\ndirect\n0.992984 0.003789 0.008366 Li\n0.636126 0.152858 0.363928 Li\n0.137062 0.143165 0.863030 Li\n0.341166 0.165947 0.664681 Li\n0.846371 0.175205 0.166148 Li\n0.131626 0.362676 0.670672 Li\n0.840658 0.365486 0.375498 Li\n0.362074 0.360680 0.869166 Li\n0.635903 0.371025 0.156510 Li\n0.011097 0.496824 0.491578 Li\n0.507023 0.518857 0.002121 Li\n0.347061 0.642724 0.150472 Li\n0.645352 0.651630 0.836805 Li\n0.159954 0.680960 0.378271 Li\n0.854636 0.661235 0.635789 Li\n0.363607 0.871132 0.329294 Li\n0.638991 0.871103 0.649582 Li\n0.844923 0.860774 0.852630 Li\n0.136272 0.846084 0.141732 Li\n0.484206 0.999391 0.505782 Li\n0.871760 0.131769 0.632481 Ti\n0.128581 0.382959 0.119638 Ti\n0.621235 0.634845 0.381619 Ti\n0.373260 0.870129 0.887081 Ti\n0.373838 0.131298 0.124218 Mn\n0.623974 0.134731 0.880661 Mn\n0.368006 0.384139 0.383041 Mn\n0.863007 0.389130 0.875649 Mn\n0.618727 0.379630 0.632126 Mn\n0.114073 0.636514 0.870068 Mn\n0.124414 0.889035 0.629780 Mn\n0.871575 0.881617 0.377664 Mn\n0.121268 0.130182 0.373304 Mn\n0.873750 0.625786 0.129377 Mn\n0.369825 0.630719 0.626937 Mn\n0.628464 0.882508 0.126232 Mn\n0.609687 0.136193 0.134087 O\n0.370711 0.120633 0.896482 O\n0.113330 0.136393 0.624864 O\n0.878437 0.124083 0.853626 O\n0.639482 0.126071 0.615859 O\n0.365934 0.126858 0.351074 O\n0.879733 0.133079 0.387089 O\n0.129553 0.151645 0.121746 O\n0.120557 0.356302 0.354401 O\n0.881165 0.358543 0.622274 O\n0.614522 0.383338 0.877104 O\n0.121088 0.383087 0.900766 O\n0.352385 0.398271 0.121677 O\n0.615410 0.399797 0.381296 O\n0.883498 0.396534 0.131731 O\n0.362929 0.396937 0.633619 O\n0.106188 0.614424 0.142196 O\n0.848656 0.627070 0.400449 O\n0.869999 0.635396 0.866319 O\n0.385784 0.637441 0.373702 O\n0.141230 0.632907 0.614706 O\n0.602406 0.635177 0.613245 O\n0.373353 0.649625 0.886048 O\n0.639690 0.622995 0.151826 O\n0.879984 0.854148 0.128152 O\n0.376084 0.871620 0.654379 O\n0.611783 0.861555 0.378081 O\n0.370994 0.875610 0.109844 O\n0.605688 0.881131 0.878773 O\n0.142491 0.886844 0.886605 O\n0.873136 0.899825 0.626199 O\n0.128783 0.904253 0.372091 O\n","nsites":68,"nelements":4,"elements":["Li","Ti","Mn","O"],"chemical_system":"Li-Mn-O-Ti","density":3.8139295038003924,"density_atomic":0.10401591906139471,"volume":653.7460863068801,"volume_molar":5.789633754469325,"formula_full":"Li20 Ti4 Mn12 O32","formula_reduced":"Li5TiMn3O8","formula_anonymous":"AB3C5D8","energy":-496.0446586,"energy_per_atom":-7.29477439117647,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-454.0446586,"band_gap":0.2561,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":56.0038883,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.719000Z","spacegroup":1},{"id":"mp-1218419","created_at":"2022-09-04T14:40:15.642699Z","structure_string":"Sr2 Ca2 Hf4 O12\n1.0\n5.706400 0.000000 0.000000\n0.000000 5.805822 0.000000\n0.000000 0.000000 8.130775\nSr Ca Hf O\n2 2 4 12\ndirect\n0.240043 0.464815 0.500000 Sr\n0.759957 0.964815 0.500000 Sr\n0.258774 0.539952 0.000000 Ca\n0.741226 0.039952 0.000000 Ca\n0.751362 0.500222 0.754544 Hf\n0.248638 0.000222 0.245456 Hf\n0.751362 0.500222 0.245456 Hf\n0.248638 0.000222 0.754544 Hf\n0.152206 0.967436 0.000000 O\n0.847794 0.467436 0.000000 O\n0.325066 0.018408 0.500000 O\n0.674934 0.518408 0.500000 O\n0.541316 0.791362 0.802830 O\n0.458684 0.291362 0.197170 O\n0.962042 0.213111 0.289539 O\n0.037958 0.713111 0.710461 O\n0.962042 0.213111 0.710461 O\n0.037958 0.713111 0.289539 O\n0.541316 0.791362 0.197170 O\n0.458684 0.291362 0.802830 O\n","nsites":20,"nelements":4,"elements":["Sr","Ca","Hf","O"],"chemical_system":"Ca-Hf-O-Sr","density":7.159025380495489,"density_atomic":0.07424583994172157,"volume":269.37536184786615,"volume_molar":8.111081731618919,"formula_full":"Sr2 Ca2 Hf4 O12","formula_reduced":"SrCaHf2O6","formula_anonymous":"ABC2D6","energy":-182.74457187,"energy_per_atom":-9.1372285935,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.50057187,"band_gap":4.367,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.3e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:00.783000Z","spacegroup":26},{"id":"mp-759434","created_at":"2022-09-04T14:39:45.368446Z","structure_string":"Na40 Mn8 H8 O32\n1.0\n10.096252 0.000000 0.000000\n0.000000 10.361047 0.000000\n0.000000 0.000000 12.148915\nNa Mn H O\n40 8 8 32\ndirect\n0.989235 0.587798 0.208906 Na\n0.989235 0.912202 0.208906 Na\n0.069984 0.063410 0.417300 Na\n0.069984 0.436590 0.417300 Na\n0.080800 0.750000 0.446161 Na\n0.117809 0.250000 0.982970 Na\n0.123485 0.563923 0.990788 Na\n0.123485 0.936077 0.990788 Na\n0.215971 0.576816 0.670285 Na\n0.215971 0.923184 0.670285 Na\n0.284029 0.076816 0.170285 Na\n0.284029 0.423184 0.170285 Na\n0.376515 0.063923 0.490788 Na\n0.376515 0.436077 0.490788 Na\n0.382191 0.750000 0.482970 Na\n0.419200 0.250000 0.946161 Na\n0.430016 0.563410 0.917300 Na\n0.430016 0.936590 0.917300 Na\n0.510765 0.087798 0.708906 Na\n0.510765 0.412202 0.708906 Na\n0.489235 0.587798 0.291094 Na\n0.489235 0.912202 0.291094 Na\n0.569984 0.063410 0.082700 Na\n0.569984 0.436590 0.082700 Na\n0.580800 0.750000 0.053839 Na\n0.617809 0.250000 0.517030 Na\n0.623485 0.563923 0.509212 Na\n0.623485 0.936077 0.509212 Na\n0.715971 0.576816 0.829715 Na\n0.715971 0.923184 0.829715 Na\n0.784029 0.076816 0.329715 Na\n0.784029 0.423184 0.329715 Na\n0.876515 0.063923 0.009212 Na\n0.876515 0.436077 0.009212 Na\n0.882191 0.750000 0.017030 Na\n0.919200 0.250000 0.553839 Na\n0.930016 0.936590 0.582700 Na\n0.930016 0.563410 0.582700 Na\n0.010765 0.087798 0.791094 Na\n0.010765 0.412202 0.791094 Na\n0.012298 0.250000 0.206826 Mn\n0.203877 0.250000 0.625103 Mn\n0.296123 0.750000 0.125103 Mn\n0.487702 0.750000 0.706826 Mn\n0.512298 0.250000 0.293174 Mn\n0.703877 0.250000 0.874897 Mn\n0.796123 0.750000 0.374897 Mn\n0.987702 0.750000 0.793174 Mn\n0.231906 0.625456 0.311303 H\n0.231906 0.874544 0.311303 H\n0.268094 0.125456 0.811303 H\n0.268094 0.374544 0.811303 H\n0.731906 0.625456 0.188697 H\n0.731906 0.874544 0.188697 H\n0.768094 0.125456 0.688697 H\n0.768094 0.374544 0.688697 H\n0.062101 0.750000 0.642572 O\n0.064308 0.406642 0.121743 O\n0.064308 0.093358 0.121743 O\n0.090770 0.406510 0.608416 O\n0.090770 0.093490 0.608416 O\n0.100894 0.750000 0.112508 O\n0.242794 0.079789 0.878840 O\n0.242794 0.420211 0.878840 O\n0.257206 0.579789 0.378840 O\n0.257206 0.920211 0.378840 O\n0.399106 0.250000 0.612508 O\n0.409230 0.593490 0.108416 O\n0.409230 0.906510 0.108416 O\n0.435692 0.593358 0.621743 O\n0.435692 0.906642 0.621743 O\n0.437899 0.250000 0.142572 O\n0.562101 0.750000 0.857428 O\n0.564308 0.093358 0.378257 O\n0.564308 0.406642 0.378257 O\n0.590770 0.093490 0.891584 O\n0.590770 0.406510 0.891584 O\n0.600894 0.750000 0.387492 O\n0.742794 0.079789 0.621160 O\n0.742794 0.420211 0.621160 O\n0.757206 0.579789 0.121160 O\n0.757206 0.920211 0.121160 O\n0.899106 0.250000 0.887492 O\n0.909230 0.906510 0.391584 O\n0.909230 0.593490 0.391584 O\n0.935692 0.906642 0.878257 O\n0.935692 0.593358 0.878257 O\n0.937899 0.250000 0.357428 O\n","nsites":88,"nelements":4,"elements":["Na","Mn","H","O"],"chemical_system":"H-Mn-Na-O","density":2.455312577906734,"density_atomic":0.06924387328287875,"volume":1270.8705597749815,"volume_molar":8.697001589437424,"formula_full":"Na40 Mn8 H8 O32","formula_reduced":"Na5MnHO4","formula_anonymous":"ABC4D5","energy":-449.48274537,"energy_per_atom":-5.1077584701136365,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-414.15474537,"band_gap":0.0499,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":40.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.924000Z","spacegroup":62},{"id":"mp-1520734","created_at":"2022-09-04T14:40:15.814426Z","structure_string":"Ba1 Eu1 Zr2 O6\n1.0\n4.223415 0.000000 0.000000\n0.000000 4.223415 0.000000\n-0.000000 0.000000 8.446596\nBa Eu Zr O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Eu\n-0.000000 0.000000 0.753613 Zr\n0.000000 -0.000000 0.246387 Zr\n-0.000000 0.500000 0.757548 O\n0.000000 0.500000 0.242452 O\n0.500000 0.000000 0.757548 O\n0.500000 -0.000000 0.242452 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.000000 0.500000 O\n","nsites":10,"nelements":4,"elements":["Ba","Eu","Zr","O"],"chemical_system":"Ba-Eu-O-Zr","density":6.25728352175057,"density_atomic":0.06637289511316827,"volume":150.66391157037262,"volume_molar":9.073192829289766,"formula_full":"Ba1 Eu1 Zr2 O6","formula_reduced":"BaEuZr2O6","formula_anonymous":"ABC2D6","energy":-94.91652005999998,"energy_per_atom":-9.491652005999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.79452006,"band_gap":0.2241999999999997,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":6.9999999,"is_theoretical":true,"updated_at":"2021-11-28T01:34:59.572000Z","spacegroup":123},{"id":"mp-1013588","created_at":"2022-09-04T14:39:44.624635Z","structure_string":"Sr3 Sb1 P1\n1.0\n5.740000 0.000000 0.000000\n0.000000 5.740000 0.000000\n0.000000 0.000000 5.740000\nSr Sb P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 P\n","nsites":5,"nelements":3,"elements":["Sr","Sb","P"],"chemical_system":"P-Sb-Sr","density":3.649072067027213,"density_atomic":0.02643834875295385,"volume":189.119224,"volume_molar":22.778051746999406,"formula_full":"Sr3 Sb1 P1","formula_reduced":"Sr3SbP","formula_anonymous":"ABC3","energy":-19.41387267,"energy_per_atom":-3.882774534,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.22187267,"band_gap":0.3418999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0013447,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.379000Z","spacegroup":221},{"id":"mp-581443","created_at":"2022-09-04T14:40:33.094988Z","structure_string":"Cs24 U12 Mo12 O84\n1.0\n12.246279 0.000000 0.000000\n0.000000 12.813347 0.000000\n0.000000 0.000000 18.144873\nCs U Mo O\n24 12 12 84\ndirect\n0.632068 0.494408 0.403033 Cs\n0.639503 0.958153 0.405235 Cs\n0.367932 0.505592 0.903033 Cs\n0.864551 0.520813 0.241405 Cs\n0.866237 0.516262 0.568795 Cs\n0.635449 0.520813 0.741405 Cs\n0.133763 0.483738 0.068795 Cs\n0.375859 0.997717 0.565008 Cs\n0.139503 0.041847 0.405235 Cs\n0.875859 0.002283 0.565008 Cs\n0.124141 0.997717 0.065008 Cs\n0.633763 0.516262 0.068795 Cs\n0.132068 0.505592 0.403033 Cs\n0.360497 0.041847 0.905235 Cs\n0.872316 0.001136 0.244614 Cs\n0.135449 0.479187 0.741405 Cs\n0.127684 0.998864 0.744614 Cs\n0.372316 0.998864 0.244614 Cs\n0.867932 0.494408 0.903033 Cs\n0.860497 0.958153 0.905235 Cs\n0.627684 0.001136 0.744614 Cs\n0.624141 0.002283 0.065008 Cs\n0.364551 0.479187 0.241405 Cs\n0.366237 0.483738 0.568795 Cs\n0.863546 0.262617 0.404848 U\n0.370479 0.759061 0.736162 U\n0.129650 0.754381 0.572872 U\n0.136454 0.737383 0.904848 U\n0.636454 0.262617 0.904848 U\n0.629521 0.240939 0.236162 U\n0.870350 0.245619 0.072872 U\n0.363546 0.737383 0.404848 U\n0.370350 0.754381 0.072872 U\n0.870479 0.240939 0.736162 U\n0.129521 0.759061 0.236162 U\n0.629650 0.245619 0.572872 U\n0.914125 0.745422 0.405220 Mo\n0.412603 0.245763 0.737527 Mo\n0.085875 0.254578 0.905220 Mo\n0.409229 0.240111 0.073999 Mo\n0.590771 0.759889 0.573999 Mo\n0.587397 0.754237 0.237527 Mo\n0.585875 0.745422 0.905220 Mo\n0.414125 0.254578 0.405220 Mo\n0.912603 0.754237 0.737527 Mo\n0.090771 0.240111 0.573999 Mo\n0.087397 0.245763 0.237527 Mo\n0.909229 0.759889 0.073999 Mo\n0.622486 0.107504 0.539336 O\n0.112376 0.118799 0.907420 O\n0.502498 0.766852 0.492958 O\n0.291756 0.172421 0.748463 O\n0.201854 0.155135 0.558881 O\n0.382662 0.622480 0.701565 O\n0.374472 0.898264 0.768474 O\n0.752611 0.287833 0.817926 O\n0.493048 0.294901 0.486263 O\n0.997502 0.766852 0.992958 O\n0.612376 0.881201 0.907420 O\n0.986056 0.807096 0.154232 O\n0.499974 0.220476 0.817363 O\n0.387624 0.118799 0.407420 O\n0.013944 0.192904 0.654232 O\n0.008943 0.288623 0.822020 O\n0.880530 0.619530 0.732311 O\n0.402619 0.594721 0.401955 O\n0.138732 0.369206 0.587263 O\n0.002498 0.233148 0.492958 O\n0.119470 0.380470 0.232311 O\n0.097381 0.594721 0.901955 O\n0.877514 0.107504 0.039336 O\n0.617338 0.377520 0.201565 O\n0.620711 0.382482 0.607509 O\n0.163768 0.880753 0.907784 O\n0.515946 0.798980 0.154363 O\n0.708244 0.827579 0.248463 O\n0.361268 0.369206 0.087263 O\n0.874472 0.101736 0.768474 O\n0.638732 0.630794 0.587263 O\n0.709756 0.674582 0.905013 O\n0.798146 0.844865 0.058881 O\n0.991057 0.711377 0.322020 O\n0.484054 0.201020 0.654363 O\n0.249060 0.707077 0.491679 O\n0.379289 0.617518 0.107509 O\n0.993047 0.705099 0.486263 O\n0.836232 0.119247 0.407784 O\n0.015946 0.201020 0.154363 O\n0.290244 0.325418 0.405013 O\n0.882662 0.377520 0.701565 O\n0.500026 0.779524 0.317363 O\n0.122486 0.892496 0.539336 O\n0.250782 0.799242 0.154546 O\n0.380530 0.380470 0.732311 O\n0.209756 0.325418 0.905013 O\n0.336232 0.880753 0.407784 O\n0.250940 0.707077 0.991679 O\n0.749060 0.292923 0.491679 O\n0.513944 0.807096 0.654232 O\n0.247389 0.712167 0.317926 O\n0.117338 0.622480 0.201565 O\n0.999974 0.779524 0.817363 O\n0.887624 0.881201 0.407420 O\n0.006953 0.294901 0.986263 O\n0.747389 0.287833 0.317926 O\n0.298146 0.155135 0.058881 O\n0.249218 0.799242 0.654546 O\n0.750782 0.200758 0.154546 O\n0.625528 0.101736 0.268474 O\n0.663768 0.119247 0.907784 O\n0.619470 0.619530 0.232311 O\n0.208244 0.172421 0.248463 O\n0.497502 0.233148 0.992958 O\n0.125528 0.898264 0.268474 O\n0.000026 0.220476 0.317363 O\n0.791756 0.827579 0.748463 O\n0.790244 0.674582 0.405013 O\n0.861268 0.630794 0.087263 O\n0.486056 0.192904 0.154232 O\n0.701854 0.844865 0.558881 O\n0.377514 0.892496 0.039336 O\n0.902619 0.405279 0.401955 O\n0.750940 0.292923 0.991679 O\n0.508943 0.711377 0.822020 O\n0.597381 0.405279 0.901955 O\n0.879289 0.382482 0.107509 O\n0.252611 0.712167 0.817926 O\n0.491057 0.288623 0.322020 O\n0.984054 0.798980 0.654363 O\n0.120711 0.617518 0.607509 O\n0.749218 0.200758 0.654546 O\n0.506953 0.705099 0.986263 O\n","nsites":132,"nelements":4,"elements":["Cs","U","Mo","O"],"chemical_system":"Cs-Mo-O-U","density":4.981415620053165,"density_atomic":0.04636104978092291,"volume":2847.2176670666468,"volume_molar":12.989655731389517,"formula_full":"Cs24 U12 Mo12 O84","formula_reduced":"Cs2UMoO7","formula_anonymous":"ABC2D7","energy":-1064.21125118,"energy_per_atom":-8.062206448333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-968.07925118,"band_gap":1.6953000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:57.179000Z","spacegroup":29},{"id":"mp-740718","created_at":"2022-09-04T14:40:15.821437Z","structure_string":"Al8 H48 N16 Cl24\n1.0\n6.586838 0.000000 0.000000\n0.000000 11.505036 0.000000\n0.000000 0.000000 18.326803\nAl H N Cl\n8 48 16 24\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.054905 0.760174 0.250000 Al\n0.445095 0.260174 0.250000 Al\n0.945095 0.239826 0.750000 Al\n0.554905 0.739826 0.750000 Al\n0.794977 0.581768 0.387560 H\n0.705023 0.081768 0.112440 H\n0.205023 0.418232 0.887560 H\n0.294977 0.918232 0.612440 H\n0.205023 0.418232 0.612440 H\n0.294977 0.918232 0.887560 H\n0.794977 0.581768 0.112440 H\n0.705023 0.081768 0.387560 H\n0.827902 0.688309 0.445088 H\n0.672098 0.188309 0.054912 H\n0.172098 0.311691 0.945088 H\n0.327902 0.811691 0.554912 H\n0.172098 0.311691 0.554912 H\n0.327902 0.811691 0.945088 H\n0.827902 0.688309 0.054912 H\n0.672098 0.188309 0.445088 H\n0.649124 0.590615 0.459993 H\n0.850876 0.090615 0.040007 H\n0.350876 0.409385 0.959993 H\n0.149124 0.909385 0.540007 H\n0.350876 0.409385 0.540007 H\n0.149124 0.909385 0.959993 H\n0.649124 0.590615 0.040007 H\n0.850876 0.090615 0.459993 H\n0.854391 0.545984 0.626425 H\n0.645609 0.045984 0.873575 H\n0.145609 0.454016 0.126425 H\n0.354391 0.954016 0.373575 H\n0.145609 0.454016 0.373575 H\n0.354391 0.954016 0.126425 H\n0.854391 0.545984 0.873575 H\n0.645609 0.045984 0.626425 H\n0.869312 0.670339 0.582863 H\n0.630688 0.170339 0.917137 H\n0.130688 0.329661 0.082863 H\n0.369312 0.829661 0.417137 H\n0.130688 0.329661 0.417137 H\n0.369312 0.829661 0.082863 H\n0.869312 0.670339 0.917137 H\n0.630688 0.170339 0.582863 H\n0.072964 0.614201 0.620168 H\n0.427036 0.114201 0.879832 H\n0.927036 0.385799 0.120168 H\n0.572964 0.885799 0.379832 H\n0.927036 0.385799 0.379832 H\n0.572964 0.885799 0.120168 H\n0.072964 0.614201 0.879832 H\n0.427036 0.114201 0.620168 H\n0.297043 0.899135 0.557438 N\n0.202957 0.399135 0.942562 N\n0.702957 0.100865 0.057438 N\n0.797043 0.600865 0.442562 N\n0.702957 0.100865 0.442562 N\n0.797043 0.600865 0.057438 N\n0.297043 0.899135 0.942562 N\n0.202957 0.399135 0.557438 N\n0.943506 0.593023 0.591484 N\n0.556494 0.093023 0.908516 N\n0.056494 0.406977 0.091484 N\n0.443506 0.906977 0.408516 N\n0.056494 0.406977 0.408516 N\n0.443506 0.906977 0.091484 N\n0.943506 0.593023 0.908516 N\n0.556494 0.093023 0.591484 N\n0.266035 0.626227 0.468205 Cl\n0.233965 0.126227 0.031795 Cl\n0.733965 0.373773 0.968205 Cl\n0.766035 0.873773 0.531795 Cl\n0.733965 0.373773 0.531795 Cl\n0.766035 0.873773 0.968205 Cl\n0.266035 0.626227 0.031795 Cl\n0.233965 0.126227 0.468205 Cl\n0.951734 0.854677 0.345426 Cl\n0.548266 0.354677 0.154574 Cl\n0.048266 0.145323 0.845426 Cl\n0.451734 0.645323 0.654574 Cl\n0.048266 0.145323 0.654574 Cl\n0.451734 0.645323 0.845426 Cl\n0.951734 0.854677 0.154574 Cl\n0.548266 0.354677 0.345426 Cl\n0.921528 0.587545 0.250000 Cl\n0.578472 0.087545 0.250000 Cl\n0.078472 0.412455 0.750000 Cl\n0.421528 0.912455 0.750000 Cl\n0.120305 0.246080 0.250000 Cl\n0.379695 0.746080 0.250000 Cl\n0.879695 0.753920 0.750000 Cl\n0.620305 0.253920 0.750000 Cl\n","nsites":96,"nelements":4,"elements":["Al","H","N","Cl"],"chemical_system":"Al-Cl-H-N","density":1.6012050743773096,"density_atomic":0.06912251911243614,"volume":1388.838271994173,"volume_molar":8.712270382108413,"formula_full":"Al8 H48 N16 Cl24","formula_reduced":"AlH6N2Cl3","formula_anonymous":"AB2C3D6","energy":-474.57169391,"energy_per_atom":-4.943455144895833,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-454.05969391,"band_gap":5.0498,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001096,"is_theoretical":false,"updated_at":"2021-11-28T01:34:52.517000Z","spacegroup":62},{"id":"mp-568433","created_at":"2022-09-04T14:39:47.219673Z","structure_string":"Hg8 C4 N8 Cl8\n1.0\n9.164663 0.000000 0.000000\n0.000000 8.263831 0.000000\n0.000000 2.497352 8.036001\nHg C N Cl\n8 4 8 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.819398 0.881609 0.231547 Hg\n0.180602 0.118391 0.768453 Hg\n0.000000 0.500000 0.000000 Hg\n0.680602 0.881609 0.731547 Hg\n0.319398 0.118391 0.268453 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.588774 0.132352 0.084422 C\n0.411226 0.867648 0.915578 C\n0.911226 0.132352 0.584422 C\n0.088774 0.867648 0.415578 C\n0.492476 0.232966 0.104899 N\n0.672640 0.030277 0.058084 N\n0.327360 0.969723 0.941916 N\n0.992476 0.767034 0.395101 N\n0.172640 0.969723 0.441916 N\n0.827360 0.030277 0.558084 N\n0.507524 0.767034 0.895101 N\n0.007524 0.232966 0.604899 N\n0.753711 0.519783 0.257771 Cl\n0.978582 0.800410 0.932088 Cl\n0.521418 0.800410 0.432088 Cl\n0.746289 0.519783 0.757771 Cl\n0.478582 0.199590 0.567912 Cl\n0.246289 0.480217 0.742229 Cl\n0.021418 0.199590 0.067912 Cl\n0.253711 0.480217 0.242229 Cl\n","nsites":28,"nelements":4,"elements":["Hg","C","N","Cl"],"chemical_system":"C-Cl-Hg-N","density":5.589005294099639,"density_atomic":0.04600659823104297,"volume":608.6083535101925,"volume_molar":13.089732759107926,"formula_full":"Hg8 C4 N8 Cl8","formula_reduced":"Hg2C(NCl)2","formula_anonymous":"AB2C2D2","energy":-128.45046047,"energy_per_atom":-4.587516445357143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-120.65046047,"band_gap":1.8762,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0059319,"is_theoretical":false,"updated_at":"2021-11-28T01:34:41.653000Z","spacegroup":14},{"id":"mp-28049","created_at":"2022-09-04T14:40:15.866835Z","structure_string":"Ba4 Br4 Cl4\n1.0\n5.062409 0.000000 0.000000\n0.000000 8.148126 0.000000\n0.000000 0.000000 10.286327\nBa Br Cl\n4 4 4\ndirect\n0.250000 0.228260 0.906743 Ba\n0.750000 0.771740 0.093257 Ba\n0.250000 0.728260 0.593257 Ba\n0.750000 0.271740 0.406743 Ba\n0.750000 0.361521 0.091993 Br\n0.250000 0.638479 0.908007 Br\n0.750000 0.861521 0.408007 Br\n0.250000 0.138479 0.591993 Br\n0.250000 0.996914 0.147543 Cl\n0.750000 0.003086 0.852457 Cl\n0.250000 0.496914 0.352457 Cl\n0.750000 0.503086 0.647543 Cl\n","nsites":12,"nelements":3,"elements":["Ba","Br","Cl"],"chemical_system":"Ba-Br-Cl","density":3.955592455580142,"density_atomic":0.028281728837120365,"volume":424.302208295334,"volume_molar":21.293396859444506,"formula_full":"Ba4 Br4 Cl4","formula_reduced":"BaBrCl","formula_anonymous":"ABC","energy":-54.50702285,"energy_per_atom":-4.542251904166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.91502285,"band_gap":4.9288,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0012246,"is_theoretical":false,"updated_at":"2021-11-28T01:34:52.518000Z","spacegroup":62},{"id":"mp-1019105","created_at":"2022-09-04T14:40:15.943950Z","structure_string":"K2 Mg2 Bi2\n1.0\n4.941132 0.000000 0.000000\n0.000000 4.941132 0.000000\n0.000000 0.000000 8.491135\nK Mg Bi\n2 2 2\ndirect\n0.000000 0.500000 0.349462 K\n0.500000 0.000000 0.650538 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.794119 Bi\n0.500000 0.000000 0.205881 Bi\n","nsites":6,"nelements":3,"elements":["K","Mg","Bi"],"chemical_system":"Bi-K-Mg","density":4.3635660112972925,"density_atomic":0.02894227012629445,"volume":207.30923917916576,"volume_molar":20.80742365309072,"formula_full":"K2 Mg2 Bi2","formula_reduced":"KMgBi","formula_anonymous":"ABC","energy":-16.01122208,"energy_per_atom":-2.6685370133333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.01122208,"band_gap":0.4702000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.04e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:52.604000Z","spacegroup":129},{"id":"mp-606680","created_at":"2022-09-04T14:39:45.398005Z","structure_string":"Cs1 Li2 Br3\n1.0\n-2.345866 2.851326 6.779169\n2.345866 -2.851326 6.779169\n2.345866 2.851326 -6.779169\nCs Li Br\n1 2 3\ndirect\n0.000000 0.500000 0.500000 Cs\n0.308615 0.808615 0.500000 Li\n0.691385 0.191385 0.500000 Li\n0.780452 0.780452 0.000000 Br\n0.219548 0.219548 0.000000 Br\n0.500000 0.000000 0.500000 Br\n","nsites":6,"nelements":3,"elements":["Cs","Li","Br"],"chemical_system":"Br-Cs-Li","density":3.538436878759062,"density_atomic":0.033079940771257865,"volume":181.37880117407022,"volume_molar":18.20481119250507,"formula_full":"Cs1 Li2 Br3","formula_reduced":"CsLi2Br3","formula_anonymous":"AB2C3","energy":-20.99175208,"energy_per_atom":-3.498625346666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.38975208,"band_gap":4.2829,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0040831,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.300000Z","spacegroup":71},{"id":"mp-556656","created_at":"2022-09-04T14:40:28.309472Z","structure_string":"Mn12 B28 Cl4 O52\n1.0\n8.776410 0.000000 0.000000\n0.000000 8.778342 0.000000\n0.000000 0.000000 12.431005\nMn B Cl O\n12 28 4 52\ndirect\n0.480827 0.535782 0.499098 Mn\n0.761197 0.252299 0.219566 Mn\n0.980827 0.464218 0.499098 Mn\n0.738803 0.252299 0.719566 Mn\n0.982230 0.036138 0.503134 Mn\n0.261197 0.747701 0.219566 Mn\n0.519173 0.464218 0.999098 Mn\n0.019173 0.535782 0.999098 Mn\n0.517770 0.036138 0.003134 Mn\n0.238803 0.747701 0.719566 Mn\n0.482230 0.963862 0.503134 Mn\n0.017770 0.963862 0.003134 Mn\n0.753505 0.599144 0.668709 B\n0.002949 0.504711 0.248808 B\n0.458514 0.249184 0.351536 B\n0.257786 0.246837 0.496077 B\n0.002041 0.996606 0.250416 B\n0.502041 0.003394 0.250416 B\n0.904717 0.750043 0.819856 B\n0.246495 0.400856 0.168709 B\n0.246118 0.097880 0.169597 B\n0.041486 0.249184 0.851536 B\n0.595283 0.750043 0.319856 B\n0.541486 0.750816 0.851536 B\n0.253882 0.097880 0.669597 B\n0.757786 0.753163 0.496077 B\n0.753882 0.902120 0.669597 B\n0.746495 0.599144 0.168709 B\n0.997959 0.003394 0.750416 B\n0.253505 0.400856 0.668709 B\n0.958514 0.750816 0.351536 B\n0.502949 0.495289 0.248808 B\n0.242214 0.246837 0.996077 B\n0.997051 0.495289 0.748808 B\n0.497051 0.504711 0.748808 B\n0.404717 0.249957 0.819856 B\n0.095283 0.249957 0.319856 B\n0.746118 0.902120 0.169597 B\n0.742214 0.753163 0.996077 B\n0.497959 0.996606 0.750416 B\n0.773565 0.250154 0.510644 Cl\n0.226435 0.749846 0.010644 Cl\n0.273565 0.749846 0.510644 Cl\n0.726435 0.250154 0.010644 Cl\n0.615102 0.676806 0.934751 O\n0.470029 0.841702 0.274167 O\n0.970029 0.158298 0.274167 O\n0.815156 0.636957 0.064875 O\n0.884898 0.676806 0.434751 O\n0.643213 0.817774 0.422173 O\n0.660362 0.487888 0.726297 O\n0.532399 0.907712 0.851380 O\n0.041671 0.667410 0.277704 O\n0.529971 0.158298 0.774167 O\n0.179415 0.124338 0.062901 O\n0.384898 0.323194 0.434751 O\n0.593032 0.535195 0.153117 O\n0.835978 0.023822 0.724175 O\n0.406968 0.464805 0.653117 O\n0.906968 0.535195 0.653117 O\n0.820585 0.875662 0.562901 O\n0.356787 0.182226 0.922173 O\n0.045969 0.406108 0.339027 O\n0.339638 0.512112 0.226297 O\n0.454031 0.406108 0.839027 O\n0.664022 0.023822 0.224175 O\n0.029971 0.841702 0.774167 O\n0.115102 0.323194 0.934751 O\n0.315156 0.363043 0.064875 O\n0.467601 0.092288 0.351380 O\n0.967601 0.907712 0.351380 O\n0.954031 0.593892 0.839027 O\n0.184844 0.363043 0.564875 O\n0.272233 0.250038 0.735673 O\n0.592231 0.942876 0.659320 O\n0.684844 0.636957 0.564875 O\n0.679415 0.875662 0.062901 O\n0.092231 0.057124 0.659320 O\n0.545969 0.593892 0.339027 O\n0.335978 0.976178 0.724175 O\n0.093032 0.464805 0.153117 O\n0.458329 0.667410 0.777704 O\n0.839638 0.487888 0.226297 O\n0.541671 0.332590 0.277704 O\n0.727767 0.749962 0.235673 O\n0.407769 0.057124 0.159320 O\n0.958329 0.332590 0.777704 O\n0.160362 0.512112 0.726297 O\n0.227767 0.250038 0.235673 O\n0.320585 0.124338 0.562901 O\n0.032399 0.092288 0.851380 O\n0.164022 0.976178 0.224175 O\n0.772233 0.749962 0.735673 O\n0.907769 0.942876 0.159320 O\n0.143213 0.182226 0.422173 O\n0.856787 0.817774 0.922173 O\n","nsites":96,"nelements":4,"elements":["Mn","B","Cl","O"],"chemical_system":"B-Cl-Mn-O","density":3.3563069978013464,"density_atomic":0.10023873829528065,"volume":957.7135709470496,"volume_molar":6.007797845838937,"formula_full":"Mn12 B28 Cl4 O52","formula_reduced":"Mn3B7ClO13","formula_anonymous":"AB3C7D13","energy":-817.6207676200002,"energy_per_atom":-8.516882996041668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-759.42476762,"band_gap":4.2083,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":60.0017342,"is_theoretical":false,"updated_at":"2021-11-28T01:34:47.290000Z","spacegroup":29}]}