{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12175","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=12173","results":[{"id":"mp-1196469","created_at":"2022-09-04T14:47:29.947943Z","structure_string":"Rb4 Mn2 H24 S4 O28\n1.0\n12.656951 0.000000 0.000000\n0.000000 6.242244 0.000000\n0.000000 2.523502 8.936932\nRb Mn H S O\n4 2 24 4 28\ndirect\n0.148271 0.651646 0.630995 Rb\n0.648271 0.348354 0.869005 Rb\n0.851729 0.348354 0.369005 Rb\n0.351729 0.651646 0.130995 Rb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.404649 0.678548 0.716208 H\n0.904649 0.321452 0.783792 H\n0.595351 0.321452 0.283792 H\n0.095351 0.678548 0.216208 H\n0.368737 0.915607 0.741475 H\n0.868737 0.084393 0.758525 H\n0.631263 0.084393 0.258525 H\n0.131263 0.915607 0.241475 H\n0.398992 0.067782 0.224689 H\n0.898992 0.932218 0.275311 H\n0.601008 0.932218 0.775311 H\n0.101008 0.067782 0.724689 H\n0.310718 0.008121 0.351785 H\n0.810718 0.991879 0.148215 H\n0.689282 0.991879 0.648215 H\n0.189282 0.008121 0.851785 H\n0.561187 0.650244 0.407676 H\n0.061187 0.349756 0.092324 H\n0.438813 0.349756 0.592324 H\n0.938813 0.650244 0.907676 H\n0.646604 0.668149 0.528922 H\n0.146604 0.331851 0.971078 H\n0.353396 0.331851 0.471078 H\n0.853396 0.668149 0.028922 H\n0.359948 0.269198 0.904048 S\n0.859948 0.730802 0.595952 S\n0.640052 0.730802 0.095952 S\n0.140052 0.269198 0.404048 S\n0.267540 0.414150 0.913092 O\n0.767540 0.585850 0.586908 O\n0.732460 0.585850 0.086908 O\n0.232460 0.414150 0.413092 O\n0.422794 0.222454 0.044698 O\n0.922794 0.777546 0.455302 O\n0.577206 0.777546 0.955302 O\n0.077206 0.222454 0.544698 O\n0.428573 0.391406 0.776478 O\n0.928573 0.608594 0.723522 O\n0.571427 0.608594 0.223522 O\n0.071427 0.391406 0.276478 O\n0.321702 0.055716 0.877428 O\n0.821702 0.944284 0.622572 O\n0.678298 0.944284 0.122572 O\n0.178298 0.055716 0.377428 O\n0.388261 0.836913 0.665478 O\n0.888261 0.163087 0.834522 O\n0.611739 0.163087 0.334522 O\n0.111739 0.836913 0.165478 O\n0.383375 0.970326 0.326519 O\n0.883375 0.029674 0.173481 O\n0.616625 0.029674 0.673481 O\n0.116625 0.970326 0.826519 O\n0.569956 0.689480 0.503633 O\n0.069956 0.310520 0.996367 O\n0.430044 0.310520 0.496367 O\n0.930044 0.689480 0.003633 O\n","nsites":62,"nelements":5,"elements":["Rb","Mn","H","S","O"],"chemical_system":"H-Mn-O-Rb-S","density":2.4744648012508663,"density_atomic":0.08780786075977741,"volume":706.0871254980016,"volume_molar":6.858316223504436,"formula_full":"Rb4 Mn2 H24 S4 O28","formula_reduced":"Rb2MnH12(SO7)2","formula_anonymous":"AB2C2D12E14","energy":-361.21544722,"energy_per_atom":-5.82605560032258,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-338.64344722,"band_gap":3.7482,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.0007537,"is_theoretical":false,"updated_at":"2021-11-28T01:38:14.610000Z","spacegroup":14},{"id":"mp-1247686","created_at":"2022-09-04T14:47:29.344791Z","structure_string":"Ca8 Mn6 Al2 O21\n1.0\n7.736505 0.000000 0.000000\n0.000000 7.736505 0.000000\n0.000000 0.000000 7.442002\nCa Mn Al O\n8 6 2 21\ndirect\n0.262329 0.262329 0.250000 Ca\n0.251636 0.251636 0.750000 Ca\n0.262329 0.737671 0.250000 Ca\n0.251636 0.748364 0.750000 Ca\n0.737671 0.262329 0.250000 Ca\n0.748364 0.251636 0.750000 Ca\n0.737671 0.737671 0.250000 Ca\n0.748364 0.748364 0.750000 Ca\n0.000000 0.500000 0.997244 Mn\n0.000000 0.500000 0.502756 Mn\n0.500000 0.000000 0.997244 Mn\n0.500000 0.000000 0.502756 Mn\n0.500000 0.500000 0.998457 Mn\n0.500000 0.500000 0.501543 Mn\n0.000000 0.000000 0.003578 Al\n0.000000 0.000000 0.496422 Al\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.250000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.234799 0.000000 0.000088 O\n0.234799 0.000000 0.499912 O\n0.255575 0.500000 0.977428 O\n0.255575 0.500000 0.522572 O\n0.765201 0.000000 0.000088 O\n0.765201 0.000000 0.499912 O\n0.744425 0.500000 0.977428 O\n0.744425 0.500000 0.522572 O\n0.000000 0.234799 0.000088 O\n0.000000 0.234799 0.499912 O\n0.000000 0.765201 0.000088 O\n0.000000 0.765201 0.499912 O\n0.500000 0.255575 0.977428 O\n0.500000 0.255575 0.522572 O\n0.500000 0.744425 0.977428 O\n0.500000 0.744425 0.522572 O\n","nsites":37,"nelements":4,"elements":["Ca","Mn","Al","O"],"chemical_system":"Al-Ca-Mn-O","density":3.8778203944929213,"density_atomic":0.08306581309816186,"volume":445.4299382620353,"volume_molar":7.2498426673840175,"formula_full":"Ca8 Mn6 Al2 O21","formula_reduced":"Ca8Mn6Al2O21","formula_anonymous":"A2B6C8D21","energy":-278.38146266,"energy_per_atom":-7.523823315135135,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-253.94646266,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.0014849,"is_theoretical":true,"updated_at":"2021-11-28T01:38:14.575000Z","spacegroup":123},{"id":"mp-1209987","created_at":"2022-09-04T14:47:14.110354Z","structure_string":"Nd4 Cu20 Sn4\n1.0\n5.095211 0.000000 0.000000\n0.000000 8.350903 0.000000\n0.000000 0.000000 10.678743\nNd Cu Sn\n4 20 4\ndirect\n0.250000 0.755609 0.062045 Nd\n0.750000 0.244391 0.937955 Nd\n0.750000 0.744391 0.562045 Nd\n0.250000 0.255609 0.437955 Nd\n0.250000 0.814946 0.746790 Cu\n0.750000 0.185054 0.253210 Cu\n0.750000 0.685054 0.246790 Cu\n0.250000 0.314946 0.753210 Cu\n0.500114 0.565042 0.812657 Cu\n0.499886 0.434958 0.187343 Cu\n0.499886 0.934958 0.312657 Cu\n0.000114 0.434958 0.187343 Cu\n0.500114 0.065042 0.687343 Cu\n0.999886 0.565042 0.812657 Cu\n0.999886 0.065042 0.687343 Cu\n0.000114 0.934958 0.312657 Cu\n0.250000 0.913074 0.517297 Cu\n0.750000 0.086926 0.482703 Cu\n0.750000 0.586926 0.017297 Cu\n0.250000 0.413074 0.982703 Cu\n0.250000 0.558952 0.604515 Cu\n0.750000 0.441048 0.395485 Cu\n0.750000 0.941048 0.104515 Cu\n0.250000 0.058952 0.895485 Cu\n0.250000 0.641881 0.360673 Sn\n0.750000 0.358119 0.639327 Sn\n0.750000 0.858119 0.860673 Sn\n0.250000 0.141881 0.139327 Sn\n","nsites":28,"nelements":3,"elements":["Nd","Cu","Sn"],"chemical_system":"Cu-Nd-Sn","density":8.488514706955794,"density_atomic":0.06162292149300049,"volume":454.37638011337083,"volume_molar":9.772566139507084,"formula_full":"Nd4 Cu20 Sn4","formula_reduced":"NdCu5Sn","formula_anonymous":"ABC5","energy":-124.07399745,"energy_per_atom":-4.431214194642857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-124.07399745,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026906,"is_theoretical":true,"updated_at":"2021-11-28T01:37:55.364000Z","spacegroup":62},{"id":"mp-1209901","created_at":"2022-09-04T14:47:14.113524Z","structure_string":"Nd4 Si12 N20\n1.0\n4.803146 0.000000 0.000000\n0.000000 7.862209 0.000000\n0.000000 0.000000 11.302997\nNd Si N\n4 12 20\ndirect\n0.502963 0.060246 0.170724 Nd\n0.997037 0.939754 0.670724 Nd\n0.497037 0.560246 0.329276 Nd\n0.002963 0.439754 0.829276 Nd\n0.016691 0.207131 0.416685 Si\n0.483309 0.792869 0.916685 Si\n0.983309 0.707131 0.083315 Si\n0.516691 0.292869 0.583315 Si\n0.524047 0.466933 0.041115 Si\n0.975953 0.533067 0.541115 Si\n0.475953 0.966933 0.458885 Si\n0.024047 0.033067 0.958885 Si\n0.014545 0.337920 0.161077 Si\n0.485455 0.662080 0.661077 Si\n0.985455 0.837920 0.338923 Si\n0.514545 0.162080 0.838923 Si\n0.168725 0.293824 0.294857 N\n0.331275 0.706176 0.794857 N\n0.831275 0.793824 0.205143 N\n0.668725 0.206176 0.705143 N\n0.184544 0.518471 0.093184 N\n0.315456 0.481529 0.593184 N\n0.815456 0.018471 0.406816 N\n0.684544 0.981529 0.906816 N\n0.669387 0.388357 0.168558 N\n0.830613 0.611643 0.668558 N\n0.330613 0.888357 0.331442 N\n0.169387 0.111643 0.831442 N\n0.047003 0.157074 0.080423 N\n0.452997 0.842926 0.580423 N\n0.952997 0.657074 0.419577 N\n0.547003 0.342926 0.919577 N\n0.294743 0.149413 0.510987 N\n0.205257 0.850587 0.010987 N\n0.705257 0.649413 0.989013 N\n0.794743 0.350587 0.489013 N\n","nsites":36,"nelements":3,"elements":["Nd","Si","N"],"chemical_system":"N-Nd-Si","density":4.645537760921224,"density_atomic":0.08434095534364054,"volume":426.83889284062354,"volume_molar":7.140233040357754,"formula_full":"Nd4 Si12 N20","formula_reduced":"NdSi3N5","formula_anonymous":"AB3C5","energy":-302.41216974,"energy_per_atom":-8.400338048333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-295.19216974000005,"band_gap":3.4773999999999994,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015841,"is_theoretical":true,"updated_at":"2021-11-28T01:37:59.398000Z","spacegroup":19},{"id":"mp-28292","created_at":"2022-09-04T14:47:14.126350Z","structure_string":"Na32 Ge8 Se32\n1.0\n7.229127 0.000000 0.000000\n0.000000 9.549416 0.000000\n0.000000 0.000000 28.917108\nNa Ge Se\n32 8 32\ndirect\n0.531102 0.750000 0.139841 Na\n0.031102 0.250000 0.360159 Na\n0.468898 0.250000 0.860159 Na\n0.968898 0.750000 0.639841 Na\n0.548759 0.250000 0.104184 Na\n0.048759 0.750000 0.395816 Na\n0.451241 0.750000 0.895816 Na\n0.951241 0.250000 0.604184 Na\n0.406343 0.442974 0.243679 Na\n0.906343 0.557026 0.256321 Na\n0.593657 0.942974 0.756321 Na\n0.093657 0.057026 0.743679 Na\n0.593657 0.557026 0.756321 Na\n0.093657 0.442974 0.743679 Na\n0.406343 0.057026 0.243679 Na\n0.906343 0.942974 0.256321 Na\n0.244009 0.453935 0.476542 Na\n0.744009 0.546065 0.023458 Na\n0.755991 0.953935 0.523458 Na\n0.255991 0.046065 0.976542 Na\n0.755991 0.546065 0.523458 Na\n0.255991 0.453935 0.976542 Na\n0.244009 0.046065 0.476542 Na\n0.744009 0.953935 0.023458 Na\n0.570484 0.498753 0.365904 Na\n0.070484 0.501247 0.134096 Na\n0.429516 0.998753 0.634096 Na\n0.929516 0.001247 0.865904 Na\n0.429516 0.501247 0.634096 Na\n0.929516 0.498753 0.865904 Na\n0.570484 0.001247 0.365904 Na\n0.070484 0.998753 0.134096 Na\n0.821108 0.250000 0.209612 Ge\n0.321108 0.750000 0.290388 Ge\n0.178892 0.750000 0.790388 Ge\n0.678892 0.250000 0.709612 Ge\n0.708198 0.250000 0.455536 Ge\n0.208198 0.750000 0.044464 Ge\n0.291802 0.750000 0.544464 Ge\n0.791802 0.250000 0.955536 Ge\n0.718405 0.250000 0.288761 Se\n0.218405 0.750000 0.211239 Se\n0.281595 0.750000 0.711239 Se\n0.781595 0.250000 0.788761 Se\n0.649124 0.750000 0.304072 Se\n0.149124 0.250000 0.195928 Se\n0.350876 0.250000 0.695928 Se\n0.850876 0.750000 0.804072 Se\n0.197796 0.546450 0.326813 Se\n0.697796 0.453550 0.173187 Se\n0.802204 0.046450 0.673187 Se\n0.302204 0.953550 0.826813 Se\n0.802204 0.453550 0.673187 Se\n0.302204 0.546450 0.826813 Se\n0.197796 0.953550 0.326813 Se\n0.697796 0.046450 0.173187 Se\n0.359897 0.750000 0.463917 Se\n0.859897 0.250000 0.036083 Se\n0.640103 0.250000 0.536083 Se\n0.140103 0.750000 0.963917 Se\n0.418739 0.250000 0.415716 Se\n0.918739 0.750000 0.084284 Se\n0.581261 0.750000 0.584284 Se\n0.081261 0.250000 0.915716 Se\n0.377745 0.547318 0.069510 Se\n0.877745 0.452682 0.430490 Se\n0.622255 0.047318 0.930490 Se\n0.122255 0.952682 0.569510 Se\n0.622255 0.452682 0.930490 Se\n0.122255 0.547318 0.569510 Se\n0.377745 0.952682 0.069510 Se\n0.877745 0.047318 0.430490 Se\n","nsites":72,"nelements":3,"elements":["Na","Ge","Se"],"chemical_system":"Ge-Na-Se","density":3.1971269709792707,"density_atomic":0.03606741127721967,"volume":1996.2619287144541,"volume_molar":16.696903234093792,"formula_full":"Na32 Ge8 Se32","formula_reduced":"Na4GeSe4","formula_anonymous":"AB4C4","energy":-269.30236284,"energy_per_atom":-3.740310595,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-254.19836284,"band_gap":1.7906,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0053072,"is_theoretical":false,"updated_at":"2021-11-28T01:38:04.062000Z","spacegroup":62},{"id":"mp-1194717","created_at":"2022-09-04T14:47:14.189810Z","structure_string":"Bi32 Pt22 I12\n1.0\n14.167645 0.000000 0.000000\n0.000000 14.167645 0.000000\n0.000000 0.000000 9.425210\nBi Pt I\n32 22 12\ndirect\n0.000000 0.500000 0.053720 Bi\n0.500000 0.000000 0.946280 Bi\n0.000000 0.500000 0.638046 Bi\n0.500000 0.000000 0.361954 Bi\n0.000000 0.000000 0.723118 Bi\n0.500000 0.500000 0.276882 Bi\n0.000000 0.000000 0.276882 Bi\n0.500000 0.500000 0.723118 Bi\n0.825675 0.174402 0.675975 Bi\n0.174325 0.825598 0.675975 Bi\n0.674325 0.674402 0.324025 Bi\n0.325675 0.325598 0.324025 Bi\n0.174402 0.825675 0.324025 Bi\n0.825598 0.174325 0.324025 Bi\n0.674402 0.674325 0.675975 Bi\n0.325598 0.325675 0.675975 Bi\n0.775431 0.429648 0.701726 Bi\n0.224569 0.570352 0.701726 Bi\n0.724569 0.929648 0.298274 Bi\n0.275431 0.070352 0.298274 Bi\n0.429648 0.775431 0.298274 Bi\n0.570352 0.224569 0.298274 Bi\n0.929648 0.724569 0.701726 Bi\n0.070352 0.275431 0.701726 Bi\n0.800864 0.439203 0.315188 Bi\n0.199136 0.560797 0.315188 Bi\n0.699136 0.939203 0.684812 Bi\n0.300864 0.060797 0.684812 Bi\n0.439203 0.800864 0.684812 Bi\n0.560797 0.199136 0.684812 Bi\n0.939203 0.699136 0.315188 Bi\n0.060797 0.300864 0.315188 Bi\n0.000000 0.500000 0.348923 Pt\n0.500000 0.000000 0.651077 Pt\n0.697637 0.302363 0.500000 Pt\n0.302363 0.697637 0.500000 Pt\n0.802363 0.802363 0.500000 Pt\n0.197637 0.197637 0.500000 Pt\n0.905322 0.322610 0.507318 Pt\n0.094678 0.677390 0.507318 Pt\n0.594678 0.822610 0.492682 Pt\n0.405322 0.177390 0.492682 Pt\n0.322610 0.905322 0.492682 Pt\n0.677390 0.094678 0.492682 Pt\n0.822610 0.594678 0.507318 Pt\n0.177390 0.405322 0.507318 Pt\n0.002975 0.141578 0.502689 Pt\n0.997025 0.858422 0.502689 Pt\n0.497025 0.641578 0.497311 Pt\n0.502975 0.358422 0.497311 Pt\n0.141578 0.002975 0.497311 Pt\n0.858422 0.997025 0.497311 Pt\n0.641578 0.497025 0.502689 Pt\n0.358422 0.502975 0.502689 Pt\n0.616560 0.383440 0.000000 I\n0.383440 0.616560 0.000000 I\n0.883440 0.883440 0.000000 I\n0.116560 0.116560 0.000000 I\n0.195482 0.397835 0.007867 I\n0.804518 0.602165 0.007867 I\n0.304518 0.897835 0.992133 I\n0.695482 0.102165 0.992133 I\n0.397835 0.195482 0.992133 I\n0.602165 0.804518 0.992133 I\n0.897835 0.304518 0.007867 I\n0.102165 0.695482 0.007867 I\n","nsites":66,"nelements":3,"elements":["Bi","Pt","I"],"chemical_system":"Bi-I-Pt","density":10.973490960833058,"density_atomic":0.0348865134125618,"volume":1891.8485553284033,"volume_molar":17.262088328470142,"formula_full":"Bi32 Pt22 I12","formula_reduced":"Bi16Pt11I6","formula_anonymous":"A6B11C16","energy":-299.94559181,"energy_per_atom":-4.544630178939394,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-295.39759181,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001257,"is_theoretical":false,"updated_at":"2021-11-28T01:38:02.613000Z","spacegroup":90},{"id":"mp-1215731","created_at":"2022-09-04T14:47:14.193027Z","structure_string":"Zn4 Si2 H4 O10\n1.0\n0.000000 0.000174 -5.168803\n-4.269441 5.437309 -2.584580\n4.269441 5.437135 2.584223\nZn Si H O\n4 2 4 10\ndirect\n0.201402 0.633927 0.041472 Zn\n0.794275 0.365834 0.960339 Zn\n0.793858 0.041472 0.633927 Zn\n0.199770 0.960339 0.365834 Zn\n0.491546 0.853680 0.853680 Si\n0.491562 0.146219 0.146219 Si\n0.950812 0.409321 0.586880 H\n0.773253 0.586880 0.409321 H\n0.188790 0.625879 0.373653 H\n0.441016 0.373653 0.625879 H\n0.521716 0.635593 0.953907 O\n0.203553 0.364477 0.045162 O\n0.203402 0.953907 0.635593 O\n0.522868 0.045162 0.364477 O\n0.265841 0.698310 0.302568 O\n0.661582 0.302568 0.698310 O\n0.410526 0.999929 0.999929 O\n0.805289 0.832703 0.832703 O\n0.805091 0.166328 0.166328 O\n0.977147 0.481319 0.481319 O\n","nsites":20,"nelements":4,"elements":["Zn","Si","H","O"],"chemical_system":"H-O-Si-Zn","density":3.3340903526658594,"density_atomic":0.08334162009760605,"volume":239.97613649190976,"volume_molar":7.2258503649762655,"formula_full":"Zn4 Si2 H4 O10","formula_reduced":"Zn2SiH2O5","formula_anonymous":"AB2C2D5","energy":-120.51458683,"energy_per_atom":-6.0257293415,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-113.64458682999998,"band_gap":3.1515,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000837,"is_theoretical":true,"updated_at":"2021-11-28T01:38:00.641000Z","spacegroup":8},{"id":"mp-39699","created_at":"2022-09-04T14:47:14.197431Z","structure_string":"K3 Ba7 Ti10 O27 F3\n1.0\n3.992043 0.000000 0.000000\n0.000000 3.992043 0.000000\n0.000000 0.000000 40.867623\nK Ba Ti O F\n3 7 10 27 3\ndirect\n0.000000 0.000000 0.600068 K\n0.000000 0.000000 0.800754 K\n0.000000 0.000000 0.899151 K\n0.000000 0.000000 0.999287 Ba\n0.000000 0.000000 0.099985 Ba\n0.000000 0.000000 0.200009 Ba\n0.000000 0.000000 0.299984 Ba\n0.000000 0.000000 0.400034 Ba\n0.000000 0.000000 0.500740 Ba\n0.000000 0.000000 0.699970 Ba\n0.500000 0.500000 0.050778 Ti\n0.500000 0.500000 0.249984 Ti\n0.500000 0.500000 0.150208 Ti\n0.500000 0.500000 0.449297 Ti\n0.500000 0.500000 0.349784 Ti\n0.500000 0.500000 0.547369 Ti\n0.500000 0.500000 0.747723 Ti\n0.500000 0.500000 0.651781 Ti\n0.500000 0.500000 0.850094 Ti\n0.500000 0.500000 0.952903 Ti\n0.000000 0.500000 0.050480 O\n0.000000 0.500000 0.150112 O\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.349904 O\n0.000000 0.500000 0.449594 O\n0.000000 0.500000 0.548834 O\n0.000000 0.500000 0.650644 O\n0.000000 0.500000 0.749042 O\n0.000000 0.500000 0.850064 O\n0.000000 0.500000 0.951338 O\n0.500000 0.000000 0.050480 O\n0.500000 0.500000 0.000512 O\n0.500000 0.000000 0.150112 O\n0.500000 0.000000 0.250000 O\n0.500000 0.500000 0.200023 O\n0.500000 0.500000 0.100174 O\n0.500000 0.000000 0.349904 O\n0.500000 0.000000 0.449594 O\n0.500000 0.500000 0.399884 O\n0.500000 0.500000 0.300003 O\n0.500000 0.000000 0.548834 O\n0.500000 0.500000 0.499624 O\n0.500000 0.000000 0.749042 O\n0.500000 0.500000 0.699840 O\n0.500000 0.000000 0.650644 O\n0.500000 0.000000 0.850064 O\n0.500000 0.000000 0.951338 O\n0.500000 0.500000 0.599828 F\n0.500000 0.500000 0.799847 F\n0.500000 0.500000 0.900336 F\n","nsites":50,"nelements":5,"elements":["K","Ba","Ti","O","F"],"chemical_system":"Ba-F-K-O-Ti","density":5.21716248800692,"density_atomic":0.07677153156423616,"volume":651.2830860768236,"volume_molar":7.844236837923655,"formula_full":"K3 Ba7 Ti10 O27 F3","formula_reduced":"K3Ba7Ti10(O9F)3","formula_anonymous":"A3B3C7D10E27","energy":-404.18566824,"energy_per_atom":-8.0837133648,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-384.25066824,"band_gap":0.2909999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010913,"is_theoretical":true,"updated_at":"2021-11-28T01:38:01.341000Z","spacegroup":99},{"id":"mp-29136","created_at":"2022-09-04T14:47:14.421197Z","structure_string":"Sr12 Cu6 N10\n1.0\n8.694772 0.000000 0.000000\n0.000000 8.694772 0.000000\n0.000000 0.000000 7.363648\nSr Cu N\n12 6 10\ndirect\n0.000000 0.000000 0.503115 Sr\n0.000000 0.000000 0.003115 Sr\n0.000000 0.500000 0.022044 Sr\n0.500000 0.000000 0.522044 Sr\n0.266940 0.302831 0.711030 Sr\n0.733060 0.697169 0.711030 Sr\n0.697169 0.266940 0.211030 Sr\n0.302831 0.733060 0.211030 Sr\n0.697169 0.733060 0.211030 Sr\n0.733060 0.302831 0.711030 Sr\n0.266940 0.697169 0.711030 Sr\n0.302831 0.266940 0.211030 Sr\n0.500000 0.500000 0.972065 Cu\n0.500000 0.500000 0.472065 Cu\n0.000000 0.359184 0.433837 Cu\n0.359184 0.000000 0.933837 Cu\n0.640816 0.000000 0.933837 Cu\n0.000000 0.640816 0.433837 Cu\n0.000000 0.500000 0.631805 N\n0.500000 0.000000 0.131805 N\n0.000000 0.780817 0.240913 N\n0.780817 0.000000 0.740913 N\n0.219183 0.000000 0.740913 N\n0.000000 0.219183 0.240913 N\n0.500000 0.713032 0.483825 N\n0.713032 0.500000 0.983825 N\n0.286968 0.500000 0.983825 N\n0.500000 0.286968 0.483825 N\n","nsites":28,"nelements":3,"elements":["Sr","Cu","N"],"chemical_system":"Cu-N-Sr","density":4.691465073293261,"density_atomic":0.050297756616727106,"volume":556.6848679427637,"volume_molar":11.972980834690482,"formula_full":"Sr12 Cu6 N10","formula_reduced":"Sr6Cu3N5","formula_anonymous":"A3B5C6","energy":-145.44277122000005,"energy_per_atom":-5.194384686428573,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.83277122,"band_gap":0.4772000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007983,"is_theoretical":false,"updated_at":"2021-11-28T01:37:56.838000Z","spacegroup":105},{"id":"mp-9953","created_at":"2022-09-04T14:47:14.429318Z","structure_string":"Hf4 P4\n1.0\n1.832728 -3.174377 0.000000\n1.832728 3.174377 0.000000\n0.000000 0.000000 12.433363\nHf P\n4 4\ndirect\n0.333333 0.666667 0.383998 Hf\n0.666667 0.333333 0.883998 Hf\n0.666667 0.333333 0.616002 Hf\n0.333333 0.666667 0.116002 Hf\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n","nsites":8,"nelements":2,"elements":["Hf","P"],"chemical_system":"Hf-P","density":9.61707184084099,"density_atomic":0.055298692042579735,"volume":144.66888283433607,"volume_molar":10.890204700253996,"formula_full":"Hf4 P4","formula_reduced":"HfP","formula_anonymous":"AB","energy":-71.8308797,"energy_per_atom":-8.9788599625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.8308797,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.93e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:38:03.947000Z","spacegroup":194},{"id":"mp-1209945","created_at":"2022-09-04T14:47:14.435367Z","structure_string":"Nd4 Re6 O19\n1.0\n-4.523799 4.523799 4.523799\n4.523799 -4.523799 4.523799\n4.523799 4.523799 -4.523799\nNd Re O\n4 6 19\ndirect\n0.688229 0.688229 0.688229 Nd\n0.311771 0.000000 0.000000 Nd\n0.000000 0.311771 0.000000 Nd\n0.000000 0.000000 0.311771 Nd\n0.366566 0.866566 0.500000 Re\n0.633434 0.133434 0.500000 Re\n0.866566 0.500000 0.366566 Re\n0.133434 0.500000 0.633434 Re\n0.500000 0.366566 0.866566 Re\n0.500000 0.633434 0.133434 Re\n0.680666 0.680666 0.000000 O\n0.319334 0.319334 0.000000 O\n0.680666 0.000000 0.680666 O\n0.319334 0.000000 0.319334 O\n0.000000 0.680666 0.680666 O\n0.000000 0.319334 0.319334 O\n0.000000 0.000000 0.000000 O\n0.358538 0.620762 0.302372 O\n0.641462 0.943834 0.262224 O\n0.681609 0.379238 0.737776 O\n0.620762 0.302372 0.358538 O\n0.318391 0.056166 0.697628 O\n0.943834 0.262224 0.641462 O\n0.379238 0.737776 0.681609 O\n0.056166 0.697628 0.318391 O\n0.302372 0.358538 0.620762 O\n0.737776 0.681609 0.379238 O\n0.697628 0.318391 0.056166 O\n0.262224 0.641462 0.943834 O\n","nsites":29,"nelements":3,"elements":["Nd","Re","O"],"chemical_system":"Nd-O-Re","density":8.960203138524756,"density_atomic":0.07831196219205025,"volume":370.3137961079451,"volume_molar":7.689937260455123,"formula_full":"Nd4 Re6 O19","formula_reduced":"Nd4Re6O19","formula_anonymous":"A4B6C19","energy":-263.66499778,"energy_per_atom":-9.091896475172415,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-250.61199778,"band_gap":0.0339999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0558204,"is_theoretical":true,"updated_at":"2021-11-28T01:37:58.067000Z","spacegroup":197},{"id":"mp-771264","created_at":"2022-09-04T14:47:14.193616Z","structure_string":"Na6 Zn2 P2 C2 O14\n1.0\n6.602278 0.000000 0.000000\n0.000000 5.311859 0.000000\n0.000000 0.148597 8.993512\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.511652 0.993124 0.002138 Na\n0.808664 0.554493 0.168619 Na\n0.509043 0.503911 0.488262 Na\n0.009043 0.496089 0.511738 Na\n0.308664 0.445507 0.831381 Na\n0.011652 0.006876 0.997862 Na\n0.259829 0.982970 0.299121 Zn\n0.759829 0.017030 0.700879 Zn\n0.760051 0.019813 0.345994 P\n0.260051 0.980187 0.654006 P\n0.259430 0.508396 0.151162 C\n0.759430 0.491604 0.848838 C\n0.256094 0.673119 0.042131 O\n0.257609 0.267205 0.119560 O\n0.947605 0.932012 0.253169 O\n0.571717 0.939925 0.252800 O\n0.260549 0.579234 0.287735 O\n0.767076 0.304974 0.370429 O\n0.756081 0.870624 0.497962 O\n0.256081 0.129376 0.502038 O\n0.267076 0.695026 0.629571 O\n0.760549 0.420766 0.712265 O\n0.071717 0.060075 0.747200 O\n0.447605 0.067988 0.746831 O\n0.757609 0.732795 0.880440 O\n0.756094 0.326881 0.957869 O\n","nsites":26,"nelements":5,"elements":["Na","Zn","P","C","O"],"chemical_system":"C-Na-O-P-Zn","density":3.046812848759152,"density_atomic":0.08243348942254537,"volume":315.40579177385956,"volume_molar":7.305454133005509,"formula_full":"Na6 Zn2 P2 C2 O14","formula_reduced":"Na3ZnPCO7","formula_anonymous":"ABCD3E7","energy":-168.5497728,"energy_per_atom":-6.482683569230769,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-158.9317728,"band_gap":3.8239,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0060944,"is_theoretical":true,"updated_at":"2021-11-28T01:37:58.440000Z","spacegroup":4}]}