{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=12157","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=12155","results":[{"id":"mp-1219581","created_at":"2022-09-04T14:43:50.754389Z","structure_string":"Rb2 Mg2 Al2 F12\n1.0\n-3.555334 3.610476 5.054026\n3.555334 -3.610476 5.054026\n3.555334 3.610476 -5.054026\nRb Mg Al F\n2 2 2 12\ndirect\n0.619128 0.869128 0.750000 Rb\n0.380872 0.130872 0.250000 Rb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.052746 0.802746 0.250000 F\n0.668888 0.418888 0.250000 F\n0.056615 0.833400 0.633563 F\n0.699837 0.423052 0.866437 F\n0.699837 0.833400 0.276785 F\n0.056615 0.423052 0.223215 F\n0.947254 0.197254 0.750000 F\n0.331112 0.581112 0.750000 F\n0.943385 0.166600 0.366437 F\n0.300163 0.576948 0.133563 F\n0.300163 0.166600 0.723215 F\n0.943385 0.576948 0.776785 F\n","nsites":18,"nelements":4,"elements":["Rb","Mg","Al","F"],"chemical_system":"Al-F-Mg-Rb","density":3.208991921028172,"density_atomic":0.06936336815226328,"volume":259.5029693553408,"volume_molar":8.682018939421269,"formula_full":"Rb2 Mg2 Al2 F12","formula_reduced":"RbMgAlF6","formula_anonymous":"ABCD6","energy":-102.72478726,"energy_per_atom":-5.706932625555556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.18078726000002,"band_gap":6.6897,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.07e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.389000Z","spacegroup":74},{"id":"mp-1211662","created_at":"2022-09-04T14:40:26.765585Z","structure_string":"K6 Tb2 F12\n1.0\n6.647791 0.000000 0.000000\n0.000000 6.434534 0.000000\n0.000000 6.365161 9.155987\nK Tb F\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.048823 0.733292 0.753868 K\n0.951177 0.266708 0.246132 K\n0.548823 0.266708 0.746132 K\n0.451177 0.733292 0.253868 K\n0.500000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.774653 0.765049 0.567595 F\n0.225347 0.234951 0.432405 F\n0.274653 0.234951 0.932405 F\n0.725347 0.765049 0.067595 F\n0.444697 0.885552 0.725372 F\n0.555303 0.114448 0.274628 F\n0.944697 0.114448 0.774628 F\n0.055303 0.885552 0.225372 F\n0.325978 0.667812 0.550676 F\n0.674022 0.332188 0.449324 F\n0.825978 0.332188 0.949324 F\n0.174022 0.667812 0.050676 F\n","nsites":20,"nelements":3,"elements":["K","Tb","F"],"chemical_system":"F-K-Tb","density":3.308861645870356,"density_atomic":0.051065827171090344,"volume":391.6513470543077,"volume_molar":11.79289770402326,"formula_full":"K6 Tb2 F12","formula_reduced":"K3TbF6","formula_anonymous":"AB3C6","energy":-110.85597493,"energy_per_atom":-5.5427987465,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-105.31197493,"band_gap":6.6915,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005396,"is_theoretical":true,"updated_at":"2021-11-28T01:34:46.367000Z","spacegroup":14},{"id":"mp-1211627","created_at":"2022-09-04T14:47:22.311029Z","structure_string":"K3 Na1 Be2 F8\n1.0\n2.838079 -4.915697 0.000000\n2.838079 4.915697 0.000000\n0.000000 0.000000 7.363897\nK Na Be F\n3 1 2 8\ndirect\n0.333333 0.666667 0.676882 K\n0.666667 0.333333 0.323118 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.231208 Be\n0.666667 0.333333 0.768792 Be\n0.333333 0.666667 0.024557 F\n0.666667 0.333333 0.975443 F\n0.183568 0.816432 0.310442 F\n0.816432 0.183568 0.689558 F\n0.183568 0.367137 0.310442 F\n0.816432 0.632863 0.689558 F\n0.632863 0.816432 0.310442 F\n0.367137 0.183568 0.689558 F\n","nsites":14,"nelements":4,"elements":["K","Na","Be","F"],"chemical_system":"Be-F-K-Na","density":2.5077159967804774,"density_atomic":0.06813664557162724,"volume":205.46946334895208,"volume_molar":8.838328786921789,"formula_full":"K3 Na1 Be2 F8","formula_reduced":"K3NaBe2F8","formula_anonymous":"AB2C3D8","energy":-73.80054631,"energy_per_atom":-5.271467593571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.10454631,"band_gap":6.6922,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006872,"is_theoretical":true,"updated_at":"2021-11-28T01:38:01.183000Z","spacegroup":164},{"id":"mp-1019509","created_at":"2022-09-04T14:43:44.681962Z","structure_string":"B2 S2 O9\n1.0\n2.134152 3.934906 0.000000\n-2.134152 3.934906 0.000000\n0.000000 0.632706 8.842579\nB S O\n2 2 9\ndirect\n0.824519 0.179346 0.142594 B\n0.820654 0.175481 0.857406 B\n0.491553 0.844619 0.264161 S\n0.155381 0.508447 0.735839 S\n0.626893 0.709721 0.409727 O\n0.290279 0.373107 0.590273 O\n0.506554 0.161553 0.203062 O\n0.838447 0.493446 0.796938 O\n0.683846 0.573033 0.139388 O\n0.426967 0.316154 0.860612 O\n0.096852 0.983584 0.263467 O\n0.016416 0.903148 0.736533 O\n0.954860 0.045140 0.000000 O\n","nsites":13,"nelements":3,"elements":["B","S","O"],"chemical_system":"B-O-S","density":2.568795527668781,"density_atomic":0.08753358149201602,"volume":148.51443044388324,"volume_molar":6.879806192494571,"formula_full":"B2 S2 O9","formula_reduced":"B2S2O9","formula_anonymous":"A2B2C9","energy":-93.31970945,"energy_per_atom":-7.178439188461539,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.13670945,"band_gap":6.6956,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009293,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.245000Z","spacegroup":5},{"id":"mp-1178795","created_at":"2022-09-04T14:43:19.904851Z","structure_string":"Yb4 Be4 F16\n1.0\n7.575404 1.050085 0.609732\n-1.399900 7.881722 -1.156849\n0.408558 -0.731823 5.249292\nYb Be F\n4 4 16\ndirect\n0.865993 0.904181 0.734839 Yb\n0.415056 0.879691 0.717437 Yb\n0.133997 0.095761 0.265163 Yb\n0.584970 0.120282 0.282587 Yb\n0.801105 0.485364 0.316543 Be\n0.198881 0.514601 0.683393 Be\n0.854605 0.355514 0.751788 Be\n0.145430 0.644525 0.248199 Be\n0.046757 0.815959 0.336690 F\n0.258832 0.634511 0.481401 F\n0.656730 0.007761 0.579405 F\n0.869500 0.099892 0.126533 F\n0.010270 0.486931 0.245072 F\n0.989709 0.513192 0.755037 F\n0.737399 0.391294 0.033713 F\n0.953279 0.184064 0.663259 F\n0.272133 0.340127 0.536216 F\n0.130493 0.900067 0.873400 F\n0.262616 0.608777 0.966289 F\n0.614292 0.866379 0.979134 F\n0.727721 0.659896 0.463925 F\n0.343303 0.992183 0.420567 F\n0.385726 0.133575 0.020876 F\n0.741205 0.365478 0.518531 F\n","nsites":24,"nelements":3,"elements":["Yb","Be","F"],"chemical_system":"Be-F-Yb","density":5.47792341383581,"density_atomic":0.07670458472129896,"volume":312.8887287142276,"volume_molar":7.851083193893887,"formula_full":"Yb4 Be4 F16","formula_reduced":"YbBeF4","formula_anonymous":"ABC4","energy":-146.62803347,"energy_per_atom":-6.109501394583333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-139.23603347,"band_gap":6.6961,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003555,"is_theoretical":true,"updated_at":"2021-11-28T01:36:09.615000Z","spacegroup":2},{"id":"mp-29764","created_at":"2022-09-04T14:43:46.235995Z","structure_string":"Rb2 H2 F4\n1.0\n-2.986194 2.986194 3.672563\n2.986194 -2.986194 3.672563\n2.986194 2.986194 -3.672563\nRb H F\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.363553 0.863553 0.227105 F\n0.863553 0.636447 0.500000 F\n0.636447 0.136447 0.772895 F\n0.136447 0.363553 0.500000 F\n","nsites":8,"nelements":3,"elements":["Rb","H","F"],"chemical_system":"F-H-Rb","density":3.1556395062670344,"density_atomic":0.061069547786239416,"volume":130.99818633015343,"volume_molar":9.861118967311146,"formula_full":"Rb2 H2 F4","formula_reduced":"RbHF2","formula_anonymous":"ABC2","energy":-36.28939134,"energy_per_atom":-4.5361739175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.44139134,"band_gap":6.6961,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:18.191000Z","spacegroup":140},{"id":"mp-6528","created_at":"2022-09-04T14:46:35.630448Z","structure_string":"Cs4 Na2 Al2 F12\n1.0\n10.290478 -3.138435 0.000000\n10.290478 3.138435 0.000000\n9.333304 0.000000 5.350995\nCs Na Al F\n4 2 2 12\ndirect\n0.219468 0.219468 0.219468 Cs\n0.780532 0.780532 0.780532 Cs\n0.628140 0.628140 0.628140 Cs\n0.371860 0.371860 0.371860 Cs\n0.902103 0.902103 0.902103 Na\n0.097897 0.097897 0.097897 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.746204 0.324700 0.324700 F\n0.675300 0.675300 0.253796 F\n0.675300 0.253796 0.675300 F\n0.324700 0.746204 0.324700 F\n0.691132 0.100172 0.100172 F\n0.100172 0.100172 0.691132 F\n0.100172 0.691132 0.100172 F\n0.324700 0.324700 0.746204 F\n0.308868 0.899828 0.899828 F\n0.899828 0.899828 0.308868 F\n0.899828 0.308868 0.899828 F\n0.253796 0.675300 0.675300 F\n","nsites":20,"nelements":4,"elements":["Cs","Na","Al","F"],"chemical_system":"Al-Cs-F-Na","density":4.129567985168143,"density_atomic":0.057865107981271376,"volume":345.63142967733165,"volume_molar":10.407205602984662,"formula_full":"Cs4 Na2 Al2 F12","formula_reduced":"Cs2NaAlF6","formula_anonymous":"ABC2D6","energy":-104.92746845,"energy_per_atom":-5.2463734225000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.38346845,"band_gap":6.697,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0015433,"is_theoretical":false,"updated_at":"2021-11-28T01:37:41.476000Z","spacegroup":166},{"id":"mp-1110834","created_at":"2022-09-04T14:41:51.129467Z","structure_string":"K2 Li1 Y1 F6\n1.0\n0.000000 4.278695 4.278695\n4.278695 0.000000 4.278695\n4.278695 4.278695 0.000000\nK Li Y F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.745181 0.254819 0.254819 F\n0.254819 0.254819 0.745181 F\n0.254819 0.745181 0.745181 F\n0.254819 0.745181 0.254819 F\n0.745181 0.254819 0.745181 F\n0.745181 0.745181 0.254819 F\n","nsites":10,"nelements":4,"elements":["K","Li","Y","F"],"chemical_system":"F-K-Li-Y","density":3.053013125458022,"density_atomic":0.06383164188661132,"volume":156.66211465723708,"volume_molar":9.43441306225141,"formula_full":"K2 Li1 Y1 F6","formula_reduced":"K2LiYF6","formula_anonymous":"ABC2D6","energy":-57.97028633,"energy_per_atom":-5.797028633,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-55.19828633,"band_gap":6.697100000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0017299,"is_theoretical":true,"updated_at":"2021-11-28T01:35:30.351000Z","spacegroup":225},{"id":"mp-7903","created_at":"2022-09-04T14:44:11.260653Z","structure_string":"Cs2 Zr1 F6\n1.0\n3.261143 -5.648466 0.000000\n3.261143 5.648466 0.000000\n0.000000 0.000000 5.143773\nCs Zr F\n2 1 6\ndirect\n0.666667 0.333333 0.308525 Cs\n0.333333 0.666667 0.691475 Cs\n0.000000 0.000000 0.000000 Zr\n0.848670 0.151330 0.780387 F\n0.848670 0.697340 0.780387 F\n0.302660 0.151330 0.780387 F\n0.151330 0.848670 0.219613 F\n0.151330 0.302660 0.219613 F\n0.697340 0.848670 0.219613 F\n","nsites":9,"nelements":3,"elements":["Cs","Zr","F"],"chemical_system":"Cs-F-Zr","density":4.127444113716249,"density_atomic":0.04749308243960417,"volume":189.50128182235986,"volume_molar":12.68003770371867,"formula_full":"Cs2 Zr1 F6","formula_reduced":"Cs2ZrF6","formula_anonymous":"AB2C6","energy":-54.88264836,"energy_per_atom":-6.09807204,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.11064836,"band_gap":6.697699999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.9e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:36:25.906000Z","spacegroup":164},{"id":"mp-5013","created_at":"2022-09-04T14:47:27.076857Z","structure_string":"Cs8 Be4 F16\n1.0\n6.250596 0.000000 0.000000\n0.000000 8.288014 0.000000\n0.000000 0.000000 10.937155\nCs Be F\n8 4 16\ndirect\n0.750000 0.010868 0.688862 Cs\n0.250000 0.989132 0.311138 Cs\n0.250000 0.489132 0.188862 Cs\n0.750000 0.510868 0.811138 Cs\n0.250000 0.162579 0.907237 Cs\n0.750000 0.837421 0.092763 Cs\n0.750000 0.337421 0.407237 Cs\n0.250000 0.662579 0.592763 Cs\n0.750000 0.259266 0.083635 Be\n0.250000 0.240734 0.583635 Be\n0.750000 0.759266 0.416365 Be\n0.250000 0.740734 0.916365 Be\n0.250000 0.051881 0.588329 F\n0.750000 0.948119 0.411671 F\n0.750000 0.448119 0.088329 F\n0.250000 0.551881 0.911671 F\n0.750000 0.695191 0.552918 F\n0.750000 0.195191 0.947082 F\n0.250000 0.304809 0.447082 F\n0.250000 0.804809 0.052918 F\n0.044248 0.808475 0.850514 F\n0.544247 0.191525 0.149486 F\n0.544247 0.691525 0.350514 F\n0.044248 0.308475 0.649486 F\n0.455752 0.808475 0.850514 F\n0.955753 0.191525 0.149486 F\n0.955753 0.691525 0.350514 F\n0.455752 0.308475 0.649486 F\n","nsites":28,"nelements":3,"elements":["Cs","Be","F"],"chemical_system":"Be-Cs-F","density":4.112567824764101,"density_atomic":0.04941761239764039,"volume":566.5996117881436,"volume_molar":12.186223631248415,"formula_full":"Cs8 Be4 F16","formula_reduced":"Cs2BeF4","formula_anonymous":"AB2C4","energy":-145.22581366,"energy_per_atom":-5.186636202142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.83381366,"band_gap":6.6981,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.59e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:38:14.381000Z","spacegroup":62},{"id":"mp-8401","created_at":"2022-09-04T14:41:58.802867Z","structure_string":"Cs1 Mg1 F3\n1.0\n4.252307 0.000000 0.000000\n0.000000 4.252307 0.000000\n0.000000 0.000000 4.252307\nCs Mg F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n","nsites":5,"nelements":3,"elements":["Cs","Mg","F"],"chemical_system":"Cs-F-Mg","density":4.626006179218942,"density_atomic":0.0650273671163298,"volume":76.89070343345318,"volume_molar":9.26093278423341,"formula_full":"Cs1 Mg1 F3","formula_reduced":"CsMgF3","formula_anonymous":"ABC3","energy":-25.36013066,"energy_per_atom":-5.0720261319999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.97413066,"band_gap":6.7028,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.74e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:33.556000Z","spacegroup":221},{"id":"mp-1112569","created_at":"2022-09-04T14:40:41.477950Z","structure_string":"Cs2 Na1 Al1 F6\n1.0\n0.000000 4.375111 4.375111\n4.375111 0.000000 4.375111\n4.375111 4.375111 0.000000\nCs Na Al F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.787186 0.212814 0.212814 F\n0.212814 0.212814 0.787186 F\n0.212814 0.787186 0.787186 F\n0.212814 0.787186 0.212814 F\n0.787186 0.212814 0.787186 F\n0.787186 0.787186 0.212814 F\n","nsites":10,"nelements":4,"elements":["Cs","Na","Al","F"],"chemical_system":"Al-Cs-F-Na","density":4.26079489824047,"density_atomic":0.05970391037470622,"volume":167.493216729679,"volume_molar":10.08667727491314,"formula_full":"Cs2 Na1 Al1 F6","formula_reduced":"Cs2NaAlF6","formula_anonymous":"ABC2D6","energy":-52.3054218,"energy_per_atom":-5.23054218,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.5334218,"band_gap":6.7033000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3.9e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.448000Z","spacegroup":225}]}