{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12169","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12167","results":[{"id":"mp-1068377","created_at":"2022-09-04T14:45:11.401992Z","structure_string":"Cs1 Eu1 Cl3\n1.0\n5.682846 0.000000 0.000000\n0.000000 5.682846 0.000000\n0.000000 0.000000 5.682846\nCs Eu Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n","nsites":5,"nelements":3,"elements":["Cs","Eu","Cl"],"chemical_system":"Cl-Cs-Eu","density":3.5398256097038847,"density_atomic":0.027244092283330724,"volume":183.5260264134124,"volume_molar":22.104391283700952,"formula_full":"Cs1 Eu1 Cl3","formula_reduced":"CsEuCl3","formula_anonymous":"ABC3","energy":-29.720048219999995,"energy_per_atom":-5.944009643999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.87804822,"band_gap":0.6374,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":6.9983279,"is_theoretical":false,"updated_at":"2021-11-28T01:36:48.885000Z","spacegroup":221},{"id":"mp-559385","created_at":"2022-09-04T14:45:06.945574Z","structure_string":"Sr4 Ho8 O16\n1.0\n3.413781 0.000000 0.000000\n0.000000 10.115330 0.000000\n0.000000 0.000000 11.953256\nSr Ho O\n4 8 16\ndirect\n0.250000 0.247368 0.350803 Sr\n0.250000 0.747368 0.149197 Sr\n0.750000 0.252632 0.850803 Sr\n0.750000 0.752632 0.649197 Sr\n0.750000 0.923252 0.389386 Ho\n0.250000 0.576972 0.387913 Ho\n0.750000 0.923028 0.887913 Ho\n0.250000 0.576748 0.889386 Ho\n0.750000 0.423252 0.110614 Ho\n0.750000 0.423028 0.612087 Ho\n0.250000 0.076748 0.610614 Ho\n0.250000 0.076972 0.112087 Ho\n0.250000 0.073982 0.922787 O\n0.750000 0.624932 0.019520 O\n0.250000 0.985568 0.283789 O\n0.750000 0.014432 0.716211 O\n0.750000 0.514432 0.783789 O\n0.750000 0.124932 0.480480 O\n0.250000 0.788327 0.825943 O\n0.750000 0.426018 0.422787 O\n0.750000 0.711673 0.325943 O\n0.250000 0.375068 0.980480 O\n0.750000 0.211673 0.174057 O\n0.250000 0.288327 0.674057 O\n0.250000 0.485568 0.216211 O\n0.750000 0.926018 0.077213 O\n0.250000 0.573982 0.577213 O\n0.250000 0.875068 0.519520 O\n","nsites":28,"nelements":3,"elements":["Sr","Ho","O"],"chemical_system":"Ho-O-Sr","density":7.747896663897662,"density_atomic":0.06783535435378206,"volume":412.7641149181806,"volume_molar":8.877584288264643,"formula_full":"Sr4 Ho8 O16","formula_reduced":"SrHo2O4","formula_anonymous":"AB2C4","energy":-227.84551171,"energy_per_atom":-8.137339703928571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-216.85351171,"band_gap":3.7343,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0012494,"is_theoretical":false,"updated_at":"2021-11-28T01:36:53.728000Z","spacegroup":62},{"id":"mp-1226783","created_at":"2022-09-04T14:45:17.322329Z","structure_string":"Cd4 Te3 Se1\n1.0\n4.615237 0.000000 0.000000\n0.000000 6.481166 0.000000\n0.000000 0.000000 9.263386\nCd Te Se\n4 3 1\ndirect\n0.000000 0.020497 0.000000 Cd\n0.500000 0.491490 0.762055 Cd\n0.000000 0.995011 0.500000 Cd\n0.500000 0.491490 0.237945 Cd\n0.000000 0.750236 0.756416 Te\n0.500000 0.253141 0.500000 Te\n0.000000 0.750236 0.243584 Te\n0.500000 0.247898 0.000000 Se\n","nsites":8,"nelements":3,"elements":["Cd","Te","Se"],"chemical_system":"Cd-Se-Te","density":5.4618920678809655,"density_atomic":0.028871747642163974,"volume":277.0874870185167,"volume_molar":20.858248120752254,"formula_full":"Cd4 Te3 Se1","formula_reduced":"Cd4Te3Se","formula_anonymous":"AB3C4","energy":-22.27388488,"energy_per_atom":-2.78423561,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.53588488,"band_gap":0.6374,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0032146,"is_theoretical":true,"updated_at":"2021-11-28T01:37:09.114000Z","spacegroup":25},{"id":"mp-24438","created_at":"2022-09-04T14:45:08.240739Z","structure_string":"K4 Mg2 H24 S4 O28\n1.0\n12.394134 0.000000 0.000000\n0.000000 6.185560 0.000000\n0.000000 2.272551 8.863219\nK Mg H S O\n4 2 24 4 28\ndirect\n0.847197 0.346580 0.367786 K\n0.347197 0.653420 0.132214 K\n0.152803 0.653420 0.632214 K\n0.652803 0.346580 0.867786 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.436663 0.337898 0.606095 H\n0.936663 0.662102 0.893905 H\n0.563337 0.662102 0.393905 H\n0.063337 0.337898 0.106095 H\n0.646194 0.666870 0.525585 H\n0.146194 0.333130 0.974415 H\n0.353806 0.333130 0.474415 H\n0.853806 0.666870 0.025585 H\n0.600375 0.930231 0.772627 H\n0.100375 0.069769 0.727373 H\n0.688823 0.000012 0.645058 H\n0.188823 0.999988 0.854942 H\n0.311177 0.999988 0.354942 H\n0.811177 0.000012 0.145058 H\n0.409238 0.671625 0.717942 H\n0.909238 0.328375 0.782058 H\n0.590762 0.328375 0.282058 H\n0.090762 0.671625 0.217942 H\n0.372173 0.905522 0.746495 H\n0.872173 0.094478 0.753505 H\n0.627827 0.094478 0.253505 H\n0.127827 0.905522 0.246495 H\n0.399625 0.069769 0.227373 H\n0.899625 0.930231 0.272627 H\n0.861853 0.728585 0.590798 S\n0.138147 0.271415 0.409202 S\n0.638147 0.728585 0.090798 S\n0.361853 0.271415 0.909202 S\n0.580016 0.759865 0.945038 O\n0.919984 0.759865 0.445038 O\n0.110500 0.828018 0.166874 O\n0.610500 0.171982 0.333126 O\n0.889500 0.171982 0.833126 O\n0.389500 0.828018 0.666874 O\n0.113312 0.968930 0.829453 O\n0.080016 0.240135 0.554962 O\n0.886688 0.031070 0.170547 O\n0.386688 0.968930 0.329453 O\n0.070911 0.294084 0.009410 O\n0.570911 0.705916 0.490590 O\n0.929089 0.705916 0.990590 O\n0.429089 0.294084 0.509410 O\n0.325219 0.050428 0.886979 O\n0.825219 0.949572 0.613021 O\n0.674781 0.949572 0.113021 O\n0.174781 0.050428 0.386979 O\n0.266805 0.421919 0.905714 O\n0.766805 0.578081 0.594286 O\n0.733195 0.578081 0.094286 O\n0.233195 0.421919 0.405714 O\n0.613312 0.031070 0.670547 O\n0.936920 0.617771 0.715611 O\n0.563080 0.617771 0.215611 O\n0.063080 0.382229 0.284389 O\n0.419984 0.240135 0.054962 O\n0.436920 0.382229 0.784389 O\n","nsites":62,"nelements":5,"elements":["K","Mg","H","S","O"],"chemical_system":"H-K-Mg-O-S","density":1.9683120926340378,"density_atomic":0.09124414331619639,"volume":679.4956667536011,"volume_molar":6.600029920968126,"formula_full":"K4 Mg2 H24 S4 O28","formula_reduced":"K2MgH12(SO7)2","formula_anonymous":"AB2C2D12E14","energy":-351.58750986,"energy_per_atom":-5.670766288064517,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-332.35150986,"band_gap":5.1139,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.83e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:50.788000Z","spacegroup":14},{"id":"mp-13984","created_at":"2022-09-04T14:45:03.318585Z","structure_string":"Cd1 Pd1 F6\n1.0\n5.102626 -2.632448 0.000000\n5.102626 2.632448 0.000000\n3.744544 0.000000 4.352582\nCd Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.073903 0.381497 0.778166 F\n0.778166 0.073903 0.381497 F\n0.618503 0.221834 0.926097 F\n0.221834 0.926097 0.618503 F\n0.926097 0.618503 0.221834 F\n0.381497 0.778166 0.073903 F\n","nsites":8,"nelements":3,"elements":["Cd","Pd","F"],"chemical_system":"Cd-F-Pd","density":4.726393425378331,"density_atomic":0.06841628540138876,"volume":116.93122409474762,"volume_molar":8.802203634220922,"formula_full":"Cd1 Pd1 F6","formula_reduced":"CdPdF6","formula_anonymous":"ABC6","energy":-33.20144764,"energy_per_atom":-4.150180955,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.42944764,"band_gap":1.7751,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.12e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:49.701000Z","spacegroup":148},{"id":"mp-1246921","created_at":"2022-09-04T14:45:13.489548Z","structure_string":"Sr6 In4 N8\n1.0\n7.402331 -0.062189 0.019275\n-5.683152 7.262383 0.000000\n-0.083799 -0.065577 6.175583\nSr In N\n6 4 8\ndirect\n0.228348 0.976941 0.054206 Sr\n0.771652 0.748593 0.445794 Sr\n0.771652 0.023059 0.945794 Sr\n0.228348 0.251407 0.554206 Sr\n0.000000 0.602992 0.750000 Sr\n0.000000 0.397008 0.250000 Sr\n0.591256 0.176935 0.601288 In\n0.408744 0.585679 0.898712 In\n0.408744 0.823065 0.398712 In\n0.591256 0.414321 0.101288 In\n0.224947 0.940257 0.509591 N\n0.775053 0.715310 0.990409 N\n0.775053 0.059743 0.490409 N\n0.224947 0.284690 0.009591 N\n0.689686 0.258077 0.943517 N\n0.310314 0.568391 0.556483 N\n0.310314 0.741923 0.056483 N\n0.689686 0.431609 0.443517 N\n","nsites":18,"nelements":3,"elements":["Sr","In","N"],"chemical_system":"In-N-Sr","density":5.523163579044845,"density_atomic":0.05457410644098484,"volume":329.82674703918013,"volume_molar":11.034794983793644,"formula_full":"Sr6 In4 N8","formula_reduced":"Sr3(InN2)2","formula_anonymous":"A2B3C4","energy":-96.72525326,"energy_per_atom":-5.3736251811111115,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-93.83725326,"band_gap":0.7454999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003541,"is_theoretical":true,"updated_at":"2021-11-28T01:36:54.736000Z","spacegroup":15},{"id":"mp-1518893","created_at":"2022-09-04T14:45:06.919164Z","structure_string":"Ba4 Sr4 Dy4 Sb4 O24\n1.0\n8.436975 0.000000 0.000000\n0.000000 8.419251 0.000000\n0.000000 0.000000 8.427896\nBa Sr Dy Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.752624 0.748144 0.749385 Dy\n0.247376 0.251856 0.749385 Dy\n0.247376 0.748144 0.250615 Dy\n0.752624 0.251856 0.250615 Dy\n0.246246 0.252649 0.251008 Sb\n0.753754 0.747351 0.251008 Sb\n0.753754 0.252649 0.748992 Sb\n0.246246 0.747351 0.748992 Sb\n0.011746 0.222286 0.278098 O\n0.988254 0.777714 0.278098 O\n0.988254 0.222286 0.721902 O\n0.011746 0.777714 0.721902 O\n0.268596 0.014620 0.229116 O\n0.268596 0.985380 0.770884 O\n0.731404 0.985380 0.229116 O\n0.731404 0.014620 0.770884 O\n0.220249 0.279514 0.013948 O\n0.779751 0.279514 0.986052 O\n0.220249 0.720486 0.986052 O\n0.779751 0.720486 0.013948 O\n0.484392 0.280258 0.223779 O\n0.515608 0.719742 0.223779 O\n0.515608 0.280258 0.776221 O\n0.484392 0.719742 0.776221 O\n0.217813 0.487881 0.277492 O\n0.217813 0.512119 0.722508 O\n0.782187 0.512119 0.277492 O\n0.782187 0.487881 0.722508 O\n0.270656 0.231857 0.487307 O\n0.729344 0.231857 0.512693 O\n0.270656 0.768143 0.512693 O\n0.729344 0.768143 0.487307 O\n","nsites":40,"nelements":5,"elements":["Ba","Sr","Dy","Sb","O"],"chemical_system":"Ba-Dy-O-Sb-Sr","density":6.714768753306241,"density_atomic":0.06681602022928847,"volume":598.6588225807889,"volume_molar":9.013019241993442,"formula_full":"Ba4 Sr4 Dy4 Sb4 O24","formula_reduced":"BaSrDySbO6","formula_anonymous":"ABCDE6","energy":-291.58266143,"energy_per_atom":-7.28956653575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-275.09466143,"band_gap":3.4847,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:53.418000Z","spacegroup":16},{"id":"mp-1245824","created_at":"2022-09-04T14:45:04.579124Z","structure_string":"Al2 In4 N6\n1.0\n5.939823 0.008420 0.000000\n-2.963125 5.131701 0.000000\n0.000000 0.000000 5.500038\nAl In N\n2 4 6\ndirect\n0.000000 0.658757 0.489218 Al\n0.000000 0.341243 0.989218 Al\n0.323708 0.335413 0.487121 In\n0.676292 0.011704 0.487121 In\n0.676292 0.664587 0.987121 In\n0.323708 0.988296 0.987121 In\n0.301814 0.332959 0.885637 N\n0.698186 0.031145 0.885637 N\n0.698186 0.667041 0.385637 N\n0.301814 0.968855 0.385637 N\n0.000000 0.631357 0.837266 N\n0.000000 0.368643 0.337266 N\n","nsites":12,"nelements":3,"elements":["Al","In","N"],"chemical_system":"Al-In-N","density":5.911092649596211,"density_atomic":0.07151964935254103,"volume":167.78605751894185,"volume_molar":8.420260466204367,"formula_full":"Al2 In4 N6","formula_reduced":"AlIn2N3","formula_anonymous":"AB2C3","energy":-75.29622796,"energy_per_atom":-6.274685663333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-73.13022796,"band_gap":0.8864999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004006,"is_theoretical":true,"updated_at":"2021-11-28T01:36:52.012000Z","spacegroup":36},{"id":"mp-1110741","created_at":"2022-09-04T14:44:59.103652Z","structure_string":"Rb2 Na1 Mo1 I6\n1.0\n0.000000 5.976150 5.976150\n5.976150 0.000000 5.976150\n5.976150 5.976150 0.000000\nRb Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.764234 0.235766 0.235766 I\n0.235766 0.235766 0.764234 I\n0.235766 0.764234 0.764234 I\n0.235766 0.764234 0.235766 I\n0.764234 0.235766 0.764234 I\n0.764234 0.764234 0.235766 I\n","nsites":10,"nelements":4,"elements":["Rb","Na","Mo","I"],"chemical_system":"I-Mo-Na-Rb","density":4.08957399622735,"density_atomic":0.023426398972006747,"volume":426.8688504771667,"volume_molar":25.706643036328913,"formula_full":"Rb2 Na1 Mo1 I6","formula_reduced":"Rb2NaMoI6","formula_anonymous":"ABC2D6","energy":-34.38294432,"energy_per_atom":-3.438294432,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.10894432,"band_gap":1.0856,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.9982729,"is_theoretical":true,"updated_at":"2021-11-28T01:36:52.241000Z","spacegroup":225},{"id":"mp-5838","created_at":"2022-09-04T14:45:07.048653Z","structure_string":"Ba8 Si4 S16\n1.0\n6.825810 0.000000 0.000000\n0.000000 8.998281 0.000000\n0.000000 0.000000 12.409719\nBa Si S\n8 4 16\ndirect\n0.250000 0.981800 0.329681 Ba\n0.750000 0.018200 0.670319 Ba\n0.250000 0.481800 0.170319 Ba\n0.750000 0.518200 0.829681 Ba\n0.250000 0.630229 0.578774 Ba\n0.750000 0.369771 0.421226 Ba\n0.250000 0.130229 0.921226 Ba\n0.750000 0.869771 0.078774 Ba\n0.250000 0.730531 0.924346 Si\n0.250000 0.230531 0.575654 Si\n0.750000 0.769469 0.424346 Si\n0.750000 0.269469 0.075654 Si\n0.504902 0.323809 0.646240 S\n0.004902 0.676191 0.353760 S\n0.995098 0.823809 0.853760 S\n0.495098 0.176191 0.146240 S\n0.504902 0.823809 0.853760 S\n0.495098 0.676191 0.353760 S\n0.004902 0.176191 0.146240 S\n0.995098 0.323809 0.646240 S\n0.750000 0.504254 0.093114 S\n0.250000 0.495746 0.906886 S\n0.750000 0.004254 0.406886 S\n0.250000 0.995746 0.593114 S\n0.750000 0.190203 0.912709 S\n0.250000 0.809797 0.087291 S\n0.750000 0.690203 0.587291 S\n0.250000 0.309797 0.412709 S\n","nsites":28,"nelements":3,"elements":["Ba","Si","S"],"chemical_system":"Ba-S-Si","density":3.7558666192235037,"density_atomic":0.03673519395079571,"volume":762.2118461523326,"volume_molar":16.39338223738861,"formula_full":"Ba8 Si4 S16","formula_reduced":"Ba2SiS4","formula_anonymous":"AB2C4","energy":-156.37189575,"energy_per_atom":-5.5847105625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-148.32389575,"band_gap":3.0213,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0021536,"is_theoretical":false,"updated_at":"2021-11-28T01:36:46.679000Z","spacegroup":62},{"id":"mp-1204768","created_at":"2022-09-04T14:45:09.620491Z","structure_string":"Li8 B48 H132 N28\n1.0\n8.699660 0.000000 -1.331811\n0.000000 15.399191 0.000000\n0.041098 0.000000 16.565425\nLi B H N\n8 48 132 28\ndirect\n0.686707 0.999387 0.814514 Li\n0.186707 0.500613 0.314514 Li\n0.313293 0.000613 0.185486 Li\n0.813293 0.499387 0.685486 Li\n0.672933 0.648921 0.057337 Li\n0.172933 0.851079 0.557337 Li\n0.327067 0.351079 0.942663 Li\n0.827067 0.148921 0.442663 Li\n0.152823 0.743503 0.824567 B\n0.652823 0.756497 0.324567 B\n0.847177 0.256497 0.175433 B\n0.347177 0.243503 0.675433 B\n0.328967 0.685549 0.848358 B\n0.828967 0.814451 0.348358 B\n0.671033 0.314451 0.151642 B\n0.171033 0.185549 0.651642 B\n0.329620 0.800967 0.845164 B\n0.829620 0.699033 0.345164 B\n0.670380 0.199033 0.154836 B\n0.170380 0.300967 0.654836 B\n0.165677 0.839135 0.885775 B\n0.665677 0.660865 0.385775 B\n0.834323 0.160865 0.114225 B\n0.334323 0.339135 0.614225 B\n0.063408 0.746954 0.914147 B\n0.563408 0.753046 0.414147 B\n0.936592 0.253046 0.085853 B\n0.436592 0.246954 0.585853 B\n0.164239 0.652201 0.891035 B\n0.664239 0.847799 0.391035 B\n0.835761 0.347799 0.108965 B\n0.335761 0.152201 0.608965 B\n0.450543 0.745342 0.924237 B\n0.950543 0.754658 0.424237 B\n0.549457 0.254658 0.075763 B\n0.049457 0.245342 0.575763 B\n0.349691 0.840068 0.947408 B\n0.849691 0.659932 0.447408 B\n0.650309 0.159932 0.052592 B\n0.150309 0.340068 0.552592 B\n0.184900 0.806605 0.989952 B\n0.684900 0.693395 0.489952 B\n0.815100 0.193395 0.010048 B\n0.315100 0.306605 0.510048 B\n0.184218 0.691117 0.993241 B\n0.684218 0.808883 0.493241 B\n0.815782 0.308883 0.006759 B\n0.315782 0.191117 0.506759 B\n0.348255 0.653331 0.952628 B\n0.848255 0.846669 0.452628 B\n0.651745 0.346669 0.047372 B\n0.151745 0.153331 0.547372 B\n0.360950 0.748847 0.013785 B\n0.860950 0.751153 0.513785 B\n0.639050 0.251153 0.986215 B\n0.139050 0.248847 0.486215 B\n0.879903 0.923008 0.935650 H\n0.379903 0.576992 0.435650 H\n0.120097 0.076992 0.064350 H\n0.620097 0.423008 0.564350 H\n0.700150 0.911490 0.949472 H\n0.200150 0.588510 0.449472 H\n0.299850 0.088510 0.050528 H\n0.799850 0.411490 0.550528 H\n0.790012 0.003359 0.974507 H\n0.290012 0.496641 0.474507 H\n0.209988 0.996641 0.025493 H\n0.709988 0.503359 0.525493 H\n0.702549 0.884777 0.685900 H\n0.202549 0.615223 0.185900 H\n0.297451 0.115223 0.314100 H\n0.797451 0.384777 0.814100 H\n0.635389 0.841581 0.763622 H\n0.135389 0.658419 0.263622 H\n0.364611 0.158419 0.236378 H\n0.864611 0.341581 0.736378 H\n0.820124 0.857487 0.768440 H\n0.320124 0.642513 0.268440 H\n0.179876 0.142513 0.231560 H\n0.679876 0.357487 0.731560 H\n0.882308 0.113574 0.751830 H\n0.382308 0.386426 0.251830 H\n0.117692 0.886426 0.248170 H\n0.617692 0.613574 0.748170 H\n0.778209 0.158794 0.814336 H\n0.278209 0.341206 0.314336 H\n0.221791 0.841206 0.185664 H\n0.721791 0.658794 0.685664 H\n0.701672 0.138046 0.720306 H\n0.201672 0.361954 0.220306 H\n0.298328 0.861954 0.279694 H\n0.798328 0.638046 0.779694 H\n0.480081 0.091095 0.872376 H\n0.980081 0.408905 0.372376 H\n0.519919 0.908905 0.127624 H\n0.019919 0.591095 0.627624 H\n0.398872 0.996527 0.848766 H\n0.898872 0.503473 0.348766 H\n0.601128 0.003473 0.151234 H\n0.101128 0.496527 0.651234 H\n0.403874 0.071309 0.777677 H\n0.903874 0.428691 0.277677 H\n0.596126 0.928691 0.222323 H\n0.096126 0.571309 0.722323 H\n0.908380 0.757030 0.076048 H\n0.408380 0.742970 0.576048 H\n0.091620 0.242970 0.923952 H\n0.591620 0.257030 0.423952 H\n0.849046 0.743809 0.165397 H\n0.349046 0.756191 0.665397 H\n0.150954 0.256191 0.834603 H\n0.650954 0.243809 0.334603 H\n0.755821 0.808172 0.097176 H\n0.255821 0.691828 0.597176 H\n0.244179 0.191828 0.902824 H\n0.744179 0.308172 0.402824 H\n0.800058 0.510814 0.000692 H\n0.300058 0.989186 0.500692 H\n0.199942 0.489186 0.999308 H\n0.699942 0.010814 0.499308 H\n0.882662 0.597981 0.968543 H\n0.382662 0.902019 0.468543 H\n0.117338 0.402019 0.031457 H\n0.617338 0.097981 0.531457 H\n0.710925 0.568346 0.924911 H\n0.210925 0.931654 0.424911 H\n0.289075 0.431654 0.075089 H\n0.789075 0.068346 0.575089 H\n0.651850 0.511842 0.151000 H\n0.151850 0.988158 0.651000 H\n0.348150 0.488158 0.849000 H\n0.848150 0.011842 0.349000 H\n0.494602 0.569712 0.144231 H\n0.994602 0.930288 0.644231 H\n0.505398 0.430288 0.855769 H\n0.005398 0.069712 0.355769 H\n0.646259 0.599347 0.207996 H\n0.146259 0.900653 0.707996 H\n0.353741 0.400653 0.792004 H\n0.853741 0.099347 0.292004 H\n0.132152 0.651917 0.046016 H\n0.632152 0.848083 0.546016 H\n0.867848 0.348083 0.953984 H\n0.367848 0.151917 0.453984 H\n0.413535 0.587263 0.976443 H\n0.913535 0.912737 0.476443 H\n0.586465 0.412737 0.023557 H\n0.086465 0.087263 0.523557 H\n0.078675 0.741848 0.757400 H\n0.578675 0.758152 0.257400 H\n0.921325 0.258152 0.242600 H\n0.421325 0.241848 0.742600 H\n0.379980 0.642367 0.797784 H\n0.879980 0.857633 0.297784 H\n0.620020 0.357633 0.202216 H\n0.120020 0.142367 0.702216 H\n0.381293 0.840102 0.792347 H\n0.881293 0.659898 0.292347 H\n0.618707 0.159898 0.207653 H\n0.118707 0.340102 0.707653 H\n0.101047 0.905424 0.861959 H\n0.601047 0.594576 0.361959 H\n0.898953 0.094576 0.138041 H\n0.398953 0.405424 0.638041 H\n0.925731 0.747686 0.910487 H\n0.425731 0.752314 0.410487 H\n0.074269 0.252314 0.089513 H\n0.574269 0.247686 0.589513 H\n0.098158 0.585268 0.871178 H\n0.598158 0.914732 0.371178 H\n0.901842 0.414732 0.128822 H\n0.401842 0.085268 0.628822 H\n0.133122 0.849473 0.040222 H\n0.633122 0.650527 0.540222 H\n0.866878 0.150527 0.959778 H\n0.366878 0.349473 0.459778 H\n0.435094 0.750538 0.081062 H\n0.935094 0.749462 0.581062 H\n0.564906 0.249462 0.918938 H\n0.064906 0.250538 0.418938 H\n0.588321 0.744704 0.927912 H\n0.088321 0.755296 0.427912 H\n0.411679 0.255296 0.072088 H\n0.911679 0.244704 0.572088 H\n0.415881 0.906849 0.967614 H\n0.915881 0.593151 0.467614 H\n0.584119 0.093151 0.032386 H\n0.084119 0.406849 0.532386 H\n0.776948 0.954817 0.931839 N\n0.276948 0.545183 0.431839 N\n0.223052 0.045183 0.068161 N\n0.723052 0.454817 0.568161 N\n0.715009 0.884685 0.748214 N\n0.215009 0.615315 0.248214 N\n0.284991 0.115315 0.251786 N\n0.784991 0.384685 0.751786 N\n0.775204 0.113613 0.768724 N\n0.275204 0.386387 0.268724 N\n0.224796 0.886387 0.231276 N\n0.724796 0.613613 0.731276 N\n0.465635 0.043788 0.828472 N\n0.965635 0.456212 0.328472 N\n0.534365 0.956212 0.171528 N\n0.034365 0.543788 0.671528 N\n0.812611 0.750377 0.103982 N\n0.312611 0.749623 0.603982 N\n0.187389 0.249623 0.896018 N\n0.687389 0.250377 0.396018 N\n0.780090 0.572933 0.980006 N\n0.280090 0.927067 0.480006 N\n0.219910 0.427067 0.019994 N\n0.719910 0.072933 0.519994 N\n0.611636 0.574133 0.150943 N\n0.111636 0.925867 0.650943 N\n0.388364 0.425867 0.849057 N\n0.888364 0.074133 0.349057 N\n","nsites":216,"nelements":4,"elements":["Li","B","H","N"],"chemical_system":"B-H-Li-N","density":0.8225311491921048,"density_atomic":0.09729400208905281,"volume":2220.0751882145423,"volume_molar":6.18963207463494,"formula_full":"Li8 B48 H132 N28","formula_reduced":"Li2B12H33N7","formula_anonymous":"A2B7C12D33","energy":-1105.54788319,"energy_per_atom":-5.118277236990741,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1095.43988319,"band_gap":4.5949,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":6e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:36:51.350000Z","spacegroup":14},{"id":"mp-1516386","created_at":"2022-09-04T14:44:59.116358Z","structure_string":"K1 Ca1 Bi1 W1 O6\n1.0\n0.000000 -4.257119 -4.257119\n4.257119 -0.000000 -4.257119\n4.257119 -4.257119 0.000000\nK Ca Bi W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.728672 0.271328 0.271328 O\n0.271328 0.728672 0.728672 O\n0.728672 0.271328 0.728672 O\n0.271328 0.728672 0.271328 O\n0.728672 0.728672 0.271328 O\n0.271328 0.271328 0.728672 O\n","nsites":10,"nelements":5,"elements":["K","Ca","Bi","W","O"],"chemical_system":"Bi-Ca-K-O-W","density":6.112442559435372,"density_atomic":0.06480710679945799,"volume":154.30406469068967,"volume_molar":9.29240797407479,"formula_full":"K1 Ca1 Bi1 W1 O6","formula_reduced":"KCaBiWO6","formula_anonymous":"ABCDE6","energy":-71.74823487,"energy_per_atom":-7.174823487,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.18823487,"band_gap":2.1352999999999995,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:48.557000Z","spacegroup":216}]}