{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=67","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=65","results":[{"id":"mp-769052","created_at":"2022-09-04T14:46:32.234827Z","structure_string":"Bi8 B6 O24\n1.0\n-4.898998 4.898998 4.898998\n4.898998 -4.898998 4.898998\n4.898998 4.898998 -4.898998\nBi B O\n8 6 24\ndirect\n0.851385 0.500000 0.000000 Bi\n0.500000 0.000000 0.351385 Bi\n0.148615 0.148615 0.148615 Bi\n0.351385 0.500000 0.000000 Bi\n0.500000 0.000000 0.851385 Bi\n0.648615 0.648615 0.648615 Bi\n0.000000 0.351385 0.500000 Bi\n0.000000 0.851385 0.500000 Bi\n0.625000 0.375000 0.250000 B\n0.875000 0.125000 0.750000 B\n0.750000 0.875000 0.125000 B\n0.375000 0.250000 0.625000 B\n0.250000 0.625000 0.375000 B\n0.125000 0.750000 0.875000 B\n0.918037 0.072800 0.257903 O\n0.654763 0.339866 0.081963 O\n0.839866 0.154763 0.581963 O\n0.660134 0.242097 0.314897 O\n0.814897 0.742097 0.160134 O\n0.427200 0.345237 0.185103 O\n0.742097 0.160134 0.814897 O\n0.757903 0.572800 0.418037 O\n0.345237 0.185103 0.427200 O\n0.339866 0.081963 0.654763 O\n0.581963 0.839866 0.154763 O\n0.185103 0.427200 0.345237 O\n0.314897 0.660134 0.242097 O\n0.572800 0.418037 0.757903 O\n0.927200 0.685103 0.845237 O\n0.257903 0.918037 0.072800 O\n0.242097 0.314897 0.660134 O\n0.845237 0.927200 0.685103 O\n0.418037 0.757903 0.572800 O\n0.081963 0.654763 0.339866 O\n0.685103 0.845237 0.927200 O\n0.072800 0.257903 0.918037 O\n0.154763 0.581963 0.839866 O\n0.160134 0.814897 0.742097 O\n","nsites":38,"nelements":3,"elements":["Bi","B","O"],"chemical_system":"B-Bi-O","density":7.487649231843548,"density_atomic":0.08079822474914904,"volume":470.30736279141104,"volume_molar":7.453308261037535,"formula_full":"Bi8 B6 O24","formula_reduced":"Bi4(BO4)3","formula_anonymous":"A3B4C12","energy":-264.66630155,"energy_per_atom":-6.964902672368422,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-248.17830155,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0726588,"is_theoretical":true,"updated_at":"2021-11-28T01:37:34.679000Z","spacegroup":220},{"id":"mp-1073816","created_at":"2022-09-04T14:46:32.271970Z","structure_string":"Mg6 Si6\n1.0\n3.893871 0.000000 0.000000\n-1.831338 5.920945 0.000000\n-1.149644 -1.196824 10.022951\nMg Si\n6 6\ndirect\n0.579432 0.082858 0.855007 Mg\n0.588313 0.926695 0.142095 Mg\n0.305531 0.238528 0.337525 Mg\n0.857948 0.757361 0.662783 Mg\n0.866936 0.497430 0.138625 Mg\n0.303930 0.512511 0.865032 Mg\n0.587628 0.126530 0.593772 Si\n0.987232 0.599440 0.410461 Si\n0.971513 0.806176 0.949243 Si\n0.197510 0.203244 0.050531 Si\n0.574465 0.859651 0.400102 Si\n0.179584 0.389486 0.594765 Si\n","nsites":12,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.258835982604329,"density_atomic":0.05192936981207318,"volume":231.08310467519078,"volume_molar":11.596791530098441,"formula_full":"Mg6 Si6","formula_reduced":"MgSi","formula_anonymous":"AB","energy":-41.20108141,"energy_per_atom":-3.4334234508333332,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.62708141,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.003339,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.781000Z","spacegroup":1},{"id":"mp-1217698","created_at":"2022-09-04T14:46:32.524806Z","structure_string":"Tb2 Ni1 Ge4\n1.0\n0.000000 0.000000 4.077655\n4.103079 0.000000 0.000000\n2.051540 8.222524 0.000000\nTb Ni Ge\n2 1 4\ndirect\n0.250000 0.892465 0.215070 Tb\n0.750000 0.103101 0.793798 Tb\n0.250000 0.685179 0.629642 Ni\n0.250000 0.544099 0.911802 Ge\n0.750000 0.448940 0.102120 Ge\n0.250000 0.257966 0.484069 Ge\n0.750000 0.756551 0.486898 Ge\n","nsites":7,"nelements":3,"elements":["Tb","Ni","Ge"],"chemical_system":"Ge-Ni-Tb","density":8.052249075053627,"density_atomic":0.050882979383453535,"volume":137.57056062397766,"volume_molar":11.835275435852955,"formula_full":"Tb2 Ni1 Ge4","formula_reduced":"Tb2NiGe4","formula_anonymous":"AB2C4","energy":-38.35796314,"energy_per_atom":-5.4797090200000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.35796314,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001373,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.844000Z","spacegroup":38},{"id":"mp-764884","created_at":"2022-09-04T14:46:32.152529Z","structure_string":"Fe8 O14 F2\n1.0\n3.210677 -3.316033 0.000000\n3.210677 3.316033 0.000000\n0.000000 0.000000 12.057229\nFe O F\n8 14 2\ndirect\n0.005114 0.994886 0.379199 Fe\n0.994886 0.005114 0.620801 Fe\n0.994886 0.005114 0.879199 Fe\n0.005114 0.994886 0.120801 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.477793 0.522207 0.250000 Fe\n0.522207 0.477793 0.750000 Fe\n0.195378 0.804622 0.503282 O\n0.195378 0.804622 0.996718 O\n0.178609 0.821391 0.250000 O\n0.302848 0.311680 0.374893 O\n0.311680 0.302848 0.625107 O\n0.311680 0.302848 0.874893 O\n0.302848 0.311680 0.125107 O\n0.688320 0.697152 0.374893 O\n0.697152 0.688320 0.625107 O\n0.697152 0.688320 0.874893 O\n0.688320 0.697152 0.125107 O\n0.804622 0.195378 0.496718 O\n0.821391 0.178609 0.750000 O\n0.804622 0.195378 0.003282 O\n0.204029 0.795971 0.750000 F\n0.795971 0.204029 0.250000 F\n","nsites":24,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.584038188519261,"density_atomic":0.09347990789647304,"volume":256.7396624585839,"volume_molar":6.442176608335333,"formula_full":"Fe8 O14 F2","formula_reduced":"Fe4O7F","formula_anonymous":"AB4C7","energy":-175.87309673,"energy_per_atom":-7.328045697083333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-147.28309673,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":34.2023445,"is_theoretical":true,"updated_at":"2021-11-28T01:37:30.693000Z","spacegroup":63},{"id":"mp-1212934","created_at":"2022-09-04T14:46:32.632349Z","structure_string":"Er4 Zn4 Ge4\n1.0\n2.116292 -3.665525 0.000000\n2.116292 3.665525 0.000000\n0.000000 0.000000 15.307189\nEr Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.147642 Zn\n0.666667 0.333333 0.852358 Zn\n0.666667 0.333333 0.647642 Zn\n0.333333 0.666667 0.352358 Zn\n0.333333 0.666667 0.611994 Ge\n0.666667 0.333333 0.388006 Ge\n0.666667 0.333333 0.111994 Ge\n0.333333 0.666667 0.888006 Ge\n","nsites":12,"nelements":3,"elements":["Er","Zn","Ge"],"chemical_system":"Er-Ge-Zn","density":8.53905983557452,"density_atomic":0.05052938701802415,"volume":237.4855645036724,"volume_molar":11.91809581590979,"formula_full":"Er4 Zn4 Ge4","formula_reduced":"ErZnGe","formula_anonymous":"ABC","energy":-49.5580265,"energy_per_atom":-4.129835541666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.5580265,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0034188,"is_theoretical":true,"updated_at":"2021-11-28T01:37:32.747000Z","spacegroup":194},{"id":"mp-3352","created_at":"2022-09-04T14:46:32.736273Z","structure_string":"Er4 Si4 Pd8\n1.0\n5.508953 0.000000 0.000000\n0.000000 7.002502 0.000000\n0.000000 0.000000 7.284846\nEr Si Pd\n4 4 8\ndirect\n0.140042 0.750000 0.527219 Er\n0.640042 0.250000 0.972781 Er\n0.859958 0.250000 0.472781 Er\n0.359958 0.750000 0.027219 Er\n0.860216 0.750000 0.878955 Si\n0.360216 0.250000 0.621045 Si\n0.139784 0.250000 0.121045 Si\n0.639784 0.750000 0.378955 Si\n0.905687 0.948465 0.179178 Pd\n0.405687 0.051535 0.320822 Pd\n0.094313 0.448465 0.820822 Pd\n0.594313 0.551535 0.679178 Pd\n0.094313 0.051535 0.820822 Pd\n0.594313 0.948465 0.679178 Pd\n0.905687 0.551535 0.179178 Pd\n0.405687 0.448465 0.320822 Pd\n","nsites":16,"nelements":3,"elements":["Er","Si","Pd"],"chemical_system":"Er-Pd-Si","density":9.647680530623218,"density_atomic":0.05693473434978793,"volume":281.02352953298004,"volume_molar":10.577270323247644,"formula_full":"Er4 Si4 Pd8","formula_reduced":"ErSiPd2","formula_anonymous":"ABC2","energy":-97.29341741,"energy_per_atom":-6.080838588125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.29341741,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011193,"is_theoretical":false,"updated_at":"2021-11-28T01:37:31.588000Z","spacegroup":62},{"id":"mp-1064456","created_at":"2022-09-04T14:46:32.187107Z","structure_string":"Cu2 O2\n1.0\n1.990968 -2.153550 0.000000\n1.990968 2.153550 0.000000\n0.000000 0.000000 5.155928\nCu O\n2 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n","nsites":4,"nelements":2,"elements":["Cu","O"],"chemical_system":"Cu-O","density":5.975002402200637,"density_atomic":0.0904698587720348,"volume":44.21362047308117,"volume_molar":6.656516149952815,"formula_full":"Cu2 O2","formula_reduced":"CuO","formula_anonymous":"AB","energy":-21.86119302,"energy_per_atom":-5.465298255,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.48719302,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012132,"is_theoretical":true,"updated_at":"2021-11-28T01:37:34.621000Z","spacegroup":66},{"id":"mp-1095128","created_at":"2022-09-04T14:46:32.254188Z","structure_string":"Ti3 P3 Os3\n1.0\n3.131481 -5.423884 0.000000\n3.131481 5.423884 0.000000\n0.000000 0.000000 3.712587\nTi P Os\n3 3 3\ndirect\n0.414604 0.414604 0.500000 Ti\n0.585396 0.000000 0.500000 Ti\n0.000000 0.585396 0.500000 Ti\n0.666667 0.333333 0.000000 P\n0.333333 0.666667 0.000000 P\n0.000000 0.000000 0.500000 P\n0.747118 0.747118 0.000000 Os\n0.252882 0.000000 0.000000 Os\n0.000000 0.252882 0.000000 Os\n","nsites":9,"nelements":3,"elements":["Ti","P","Os"],"chemical_system":"Os-P-Ti","density":10.628452887729777,"density_atomic":0.07136342748349929,"volume":126.11501881802114,"volume_molar":8.438693280801912,"formula_full":"Ti3 P3 Os3","formula_reduced":"TiPOs","formula_anonymous":"ABC","energy":-81.09051291,"energy_per_atom":-9.01005699,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.09051291,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0093089,"is_theoretical":false,"updated_at":"2021-11-28T01:37:32.215000Z","spacegroup":189},{"id":"mp-753003","created_at":"2022-09-04T14:46:32.312256Z","structure_string":"Fe8 O10 F6\n1.0\n4.745911 0.000000 0.000000\n-0.317112 7.690674 0.000000\n-0.338509 -1.859489 7.468060\nFe O F\n8 10 6\ndirect\n0.536122 0.862629 0.612424 Fe\n0.445375 0.640314 0.879501 Fe\n0.516309 0.343859 0.105771 Fe\n0.498269 0.133096 0.383226 Fe\n0.024201 0.758316 0.257836 Fe\n0.983709 0.511999 0.498037 Fe\n0.991703 0.253982 0.764956 Fe\n0.996825 0.993496 0.997557 Fe\n0.816938 0.721418 0.459078 O\n0.815836 0.211210 0.973612 O\n0.694495 0.845386 0.842280 O\n0.690943 0.343074 0.350844 O\n0.696103 0.102355 0.597090 O\n0.318553 0.912095 0.407814 O\n0.304722 0.656547 0.642329 O\n0.298935 0.143618 0.162973 O\n0.308457 0.402731 0.902176 O\n0.177677 0.781678 0.032965 O\n0.808196 0.476067 0.724664 F\n0.796421 0.968444 0.223613 F\n0.698614 0.597051 0.096851 F\n0.199200 0.029823 0.778483 F\n0.196992 0.524187 0.271377 F\n0.185408 0.286626 0.534544 F\n","nsites":24,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.390748839040923,"density_atomic":0.08804799101128705,"volume":272.5786213216766,"volume_molar":6.839611774024474,"formula_full":"Fe8 O10 F6","formula_reduced":"Fe4O5F3","formula_anonymous":"A3B4C5","energy":-159.06706809,"energy_per_atom":-6.62779450375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-131.37706809,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9062762,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.252000Z","spacegroup":1},{"id":"mp-1221540","created_at":"2022-09-04T14:46:32.330062Z","structure_string":"Mn2 Se1 S1\n1.0\n5.598355 -1.721479 0.000000\n5.598355 1.721479 0.000000\n5.069004 0.000000 2.934324\nMn Se S\n2 1 1\ndirect\n0.221893 0.221893 0.221893 Mn\n0.778107 0.778107 0.778107 Mn\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 S\n","nsites":4,"nelements":3,"elements":["Mn","Se","S"],"chemical_system":"Mn-S-Se","density":6.485548798802188,"density_atomic":0.07072285208865726,"volume":56.558804995387504,"volume_molar":8.515127122490368,"formula_full":"Mn2 Se1 S1","formula_reduced":"Mn2SeS","formula_anonymous":"ABC2","energy":-27.29613089,"energy_per_atom":-6.8240327225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.32113089,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.6700996,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.283000Z","spacegroup":166},{"id":"mp-977107","created_at":"2022-09-04T14:47:01.887464Z","structure_string":"Na1 Ru1 O3\n1.0\n3.867457 0.000000 0.000000\n0.000000 3.867457 0.000000\n0.000000 0.000000 3.867457\nNa Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Na","Ru","O"],"chemical_system":"Na-O-Ru","density":4.939095335518074,"density_atomic":0.08643577357182479,"volume":57.84641929357169,"volume_molar":6.967185588957371,"formula_full":"Na1 Ru1 O3","formula_reduced":"NaRuO3","formula_anonymous":"ABC3","energy":-33.05311469,"energy_per_atom":-6.610622938000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.99211469,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0047866,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.226000Z","spacegroup":221},{"id":"mp-1028152","created_at":"2022-09-04T14:46:32.331605Z","structure_string":"Cs1 Mg14 Mn1\n1.0\n6.414674 0.000000 0.000000\n-3.207337 5.555270 -0.000000\n-0.000000 0.000000 10.738027\nCs Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.155499 0.827749 0.125000 Mg\n0.173380 0.836690 0.625000 Mg\n0.672251 0.344501 0.125000 Mg\n0.663310 0.326620 0.625000 Mg\n0.672251 0.827749 0.125000 Mg\n0.663310 0.836690 0.625000 Mg\n0.330216 0.169784 0.338729 Mg\n0.330216 0.169784 0.911271 Mg\n0.330216 0.660433 0.338729 Mg\n0.330216 0.660433 0.911271 Mg\n0.839567 0.169784 0.338729 Mg\n0.839567 0.169784 0.911271 Mg\n0.833333 0.666667 0.385806 Mg\n0.833333 0.666667 0.864194 Mg\n0.166667 0.333333 0.125000 Mn\n","nsites":16,"nelements":3,"elements":["Cs","Mg","Mn"],"chemical_system":"Cs-Mg-Mn","density":2.291775704365913,"density_atomic":0.04181342372144671,"volume":382.65223404304413,"volume_molar":14.402410097097974,"formula_full":"Cs1 Mg14 Mn1","formula_reduced":"CsMg14Mn","formula_anonymous":"ABC14","energy":-27.29776779,"energy_per_atom":-1.706110486875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.29776779,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0147431,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.779000Z","spacegroup":187}]}