{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=12153","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=12151","results":[{"id":"mp-1198727","created_at":"2022-09-04T14:39:39.555066Z","structure_string":"Ba8 Sr4 Mg16 F56\n1.0\n12.631623 0.000000 0.000000\n0.000000 12.631623 0.000000\n0.000000 0.000000 7.575881\nBa Sr Mg F\n8 4 16 56\ndirect\n0.520394 0.188658 0.500000 Ba\n0.479606 0.811342 0.500000 Ba\n0.020394 0.311342 0.000000 Ba\n0.979606 0.688658 0.000000 Ba\n0.188658 0.520394 0.500000 Ba\n0.811342 0.479606 0.500000 Ba\n0.311342 0.020394 0.000000 Ba\n0.688658 0.979606 0.000000 Ba\n0.500000 0.500000 0.253135 Sr\n0.000000 0.000000 0.753135 Sr\n0.500000 0.500000 0.746865 Sr\n0.000000 0.000000 0.246865 Sr\n0.796379 0.203621 0.254109 Mg\n0.203621 0.796379 0.254109 Mg\n0.296379 0.296379 0.754109 Mg\n0.703621 0.703621 0.754109 Mg\n0.203621 0.796379 0.745891 Mg\n0.796379 0.203621 0.745891 Mg\n0.703621 0.703621 0.245891 Mg\n0.296379 0.296379 0.245891 Mg\n0.746909 0.951266 0.500000 Mg\n0.253091 0.048734 0.500000 Mg\n0.246909 0.548734 0.000000 Mg\n0.753091 0.451266 0.000000 Mg\n0.951266 0.746909 0.500000 Mg\n0.048734 0.253091 0.500000 Mg\n0.548734 0.246909 0.000000 Mg\n0.451266 0.753091 0.000000 Mg\n0.645584 0.192455 0.189946 F\n0.354416 0.807545 0.189946 F\n0.145584 0.307545 0.689946 F\n0.854416 0.692455 0.689946 F\n0.354416 0.807545 0.810054 F\n0.645584 0.192455 0.810054 F\n0.854416 0.692455 0.310054 F\n0.145584 0.307545 0.310054 F\n0.192455 0.645584 0.189946 F\n0.807545 0.354416 0.189946 F\n0.307545 0.145584 0.689946 F\n0.692455 0.854416 0.689946 F\n0.807545 0.354416 0.810054 F\n0.192455 0.645584 0.810054 F\n0.692455 0.854416 0.310054 F\n0.307545 0.145584 0.310054 F\n0.800858 0.045809 0.302121 F\n0.199142 0.954191 0.302121 F\n0.300858 0.454191 0.802121 F\n0.699142 0.545809 0.802121 F\n0.199142 0.954191 0.697879 F\n0.800858 0.045809 0.697879 F\n0.699142 0.545809 0.197879 F\n0.300858 0.454191 0.197879 F\n0.045809 0.800858 0.302121 F\n0.954191 0.199142 0.302121 F\n0.454191 0.300858 0.802121 F\n0.545809 0.699142 0.802121 F\n0.954191 0.199142 0.697879 F\n0.045809 0.800858 0.697879 F\n0.545809 0.699142 0.197879 F\n0.454191 0.300858 0.197879 F\n0.607489 0.011594 0.500000 F\n0.392511 0.988406 0.500000 F\n0.107489 0.488406 0.000000 F\n0.892511 0.511594 0.000000 F\n0.011594 0.607489 0.500000 F\n0.988406 0.392511 0.500000 F\n0.488406 0.107489 0.000000 F\n0.511594 0.892511 0.000000 F\n0.663721 0.663721 0.500000 F\n0.336279 0.336279 0.500000 F\n0.163721 0.836279 0.000000 F\n0.836279 0.163721 0.000000 F\n0.900459 0.900459 0.500000 F\n0.099541 0.099541 0.500000 F\n0.400459 0.599541 0.000000 F\n0.599541 0.400459 0.000000 F\n0.759270 0.240730 0.500000 F\n0.240730 0.759270 0.500000 F\n0.259270 0.259270 0.000000 F\n0.740730 0.740730 0.000000 F\n0.583914 0.416086 0.500000 F\n0.416086 0.583914 0.500000 F\n0.083914 0.083914 0.000000 F\n0.916086 0.916086 0.000000 F\n","nsites":84,"nelements":4,"elements":["Ba","Sr","Mg","F"],"chemical_system":"Ba-F-Mg-Sr","density":3.9863743196728096,"density_atomic":0.0694908831468799,"volume":1208.7916600865872,"volume_molar":8.666087531613693,"formula_full":"Ba8 Sr4 Mg16 F56","formula_reduced":"Ba2SrMg4F14","formula_anonymous":"AB2C4D14","energy":-489.06183483,"energy_per_atom":-5.822164700357143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-463.18983483,"band_gap":6.6106,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007563,"is_theoretical":false,"updated_at":"2021-11-28T01:34:43.432000Z","spacegroup":136},{"id":"mp-1179031","created_at":"2022-09-04T14:41:01.052395Z","structure_string":"Yb4 Be4 F16\n1.0\n11.775840 -4.030925 0.000000\n-7.934730 10.829263 0.000000\n0.000000 0.000000 4.285313\nYb Be F\n4 4 16\ndirect\n0.547387 0.337948 0.739354 Yb\n0.047387 0.337948 0.760646 Yb\n0.452613 0.662052 0.260646 Yb\n0.952613 0.662052 0.239354 Yb\n0.175204 0.008478 0.153737 Be\n0.824796 0.991522 0.846263 Be\n0.324796 0.991522 0.653737 Be\n0.675204 0.008478 0.346263 Be\n0.225257 0.832503 0.490014 F\n0.139057 0.432340 0.257577 F\n0.711566 0.928739 0.531922 F\n0.788434 0.071261 0.031922 F\n0.967045 0.836171 0.222808 F\n0.032955 0.163829 0.777192 F\n0.639057 0.432340 0.242423 F\n0.774743 0.167497 0.509986 F\n0.532955 0.163829 0.722808 F\n0.211566 0.928739 0.968078 F\n0.360943 0.567660 0.757577 F\n0.725257 0.832503 0.009986 F\n0.467045 0.836171 0.277192 F\n0.288434 0.071261 0.468078 F\n0.274743 0.167497 0.990014 F\n0.860943 0.567660 0.742423 F\n","nsites":24,"nelements":3,"elements":["Yb","Be","F"],"chemical_system":"Be-F-Yb","density":4.186402369184322,"density_atomic":0.05862007022469307,"volume":409.4160909055046,"volume_molar":10.273172203507935,"formula_full":"Yb4 Be4 F16","formula_reduced":"YbBeF4","formula_anonymous":"ABC4","energy":-144.97413086,"energy_per_atom":-6.040588785833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.58213086,"band_gap":6.6107000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0009518,"is_theoretical":true,"updated_at":"2021-11-28T01:35:11.181000Z","spacegroup":14},{"id":"mp-28473","created_at":"2022-09-04T14:46:41.813761Z","structure_string":"C2 Cl2 F6\n1.0\n3.746754 -4.931268 0.000000\n3.746754 4.931268 0.000000\n0.000000 0.000000 4.894075\nC Cl F\n2 2 6\ndirect\n0.689637 0.310363 0.001557 C\n0.310363 0.689637 0.501557 C\n0.861670 0.138330 0.092727 Cl\n0.138330 0.861670 0.592727 Cl\n0.675432 0.324568 0.727022 F\n0.324568 0.675432 0.227022 F\n0.772809 0.519515 0.102097 F\n0.227191 0.480485 0.602097 F\n0.480485 0.227191 0.102097 F\n0.519515 0.772809 0.602097 F\n","nsites":10,"nelements":3,"elements":["C","Cl","F"],"chemical_system":"C-Cl-F","density":1.918271964625471,"density_atomic":0.055294966389963576,"volume":180.84828787987237,"volume_molar":10.890938458175937,"formula_full":"C2 Cl2 F6","formula_reduced":"CClF3","formula_anonymous":"ABC3","energy":-51.48228850000001,"energy_per_atom":-5.148228850000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.4822885,"band_gap":6.616,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:45.700000Z","spacegroup":36},{"id":"mp-13630","created_at":"2022-09-04T14:41:49.732338Z","structure_string":"Rb3 Na1 Be2 F8\n1.0\n2.921824 -5.060747 0.000000\n2.921824 5.060747 0.000000\n0.000000 0.000000 7.599336\nRb Na Be F\n3 1 2 8\ndirect\n0.333333 0.666667 0.180893 Rb\n0.000000 0.000000 0.500000 Rb\n0.666667 0.333333 0.819107 Rb\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.741652 Be\n0.666667 0.333333 0.258348 Be\n0.373674 0.186837 0.182603 F\n0.626326 0.813163 0.817397 F\n0.813163 0.186837 0.182603 F\n0.813163 0.626326 0.182603 F\n0.333333 0.666667 0.540237 F\n0.666667 0.333333 0.459763 F\n0.186837 0.813163 0.817397 F\n0.186837 0.373674 0.817397 F\n","nsites":14,"nelements":4,"elements":["Rb","Na","Be","F"],"chemical_system":"Be-F-Na-Rb","density":3.320568497305863,"density_atomic":0.06229507522582055,"volume":224.73686642563314,"volume_molar":9.667121739832005,"formula_full":"Rb3 Na1 Be2 F8","formula_reduced":"Rb3NaBe2F8","formula_anonymous":"AB2C3D8","energy":-73.26556511,"energy_per_atom":-5.233254650714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.56956511,"band_gap":6.618,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024473,"is_theoretical":false,"updated_at":"2021-11-28T01:35:26.057000Z","spacegroup":164},{"id":"mp-754920","created_at":"2022-09-04T14:47:03.239586Z","structure_string":"Ba4 Y4 F20\n1.0\n9.805623 0.000000 0.000000\n0.000000 5.624526 0.000000\n0.000000 0.412149 8.333762\nBa Y F\n4 4 20\ndirect\n0.568413 0.000693 0.743195 Ba\n0.300517 0.498130 0.005857 Ba\n0.800517 0.501870 0.994143 Ba\n0.068413 0.999307 0.256805 Ba\n0.061751 0.004521 0.738033 Y\n0.317683 0.467787 0.540846 Y\n0.817683 0.532213 0.459154 Y\n0.561751 0.995479 0.261967 Y\n0.688293 0.856207 0.490334 F\n0.596158 0.189040 0.019711 F\n0.345370 0.099721 0.181092 F\n0.482719 0.229030 0.473975 F\n0.289481 0.174154 0.780782 F\n0.939661 0.239936 0.568562 F\n0.697064 0.317658 0.295918 F\n0.720666 0.424529 0.690090 F\n0.955806 0.436909 0.253382 F\n0.034916 0.282457 0.919581 F\n0.534916 0.717543 0.080419 F\n0.455806 0.563091 0.746618 F\n0.220666 0.575471 0.309910 F\n0.197064 0.682342 0.704082 F\n0.439661 0.760064 0.431438 F\n0.789481 0.825846 0.219218 F\n0.982719 0.770970 0.526025 F\n0.845370 0.900279 0.818908 F\n0.096158 0.810960 0.980289 F\n0.188293 0.143793 0.509666 F\n","nsites":28,"nelements":3,"elements":["Ba","Y","F"],"chemical_system":"Ba-F-Y","density":4.642116457455133,"density_atomic":0.06091942806986097,"volume":459.62348773022387,"volume_molar":9.885419070405504,"formula_full":"Ba4 Y4 F20","formula_reduced":"BaYF5","formula_anonymous":"ABC5","energy":-191.66356272,"energy_per_atom":-6.845127239999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.42356272,"band_gap":6.618500000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013032,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.336000Z","spacegroup":4},{"id":"mp-1221090","created_at":"2022-09-04T14:42:06.458660Z","structure_string":"Na2 Ca2 Mg4 F14\n1.0\n-3.613066 3.736821 5.187607\n3.613066 -3.736821 5.187607\n3.613066 3.736821 -5.187607\nNa Ca Mg F\n2 2 4 14\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.821834 0.071834 0.750000 F\n0.418396 0.668396 0.750000 F\n0.825418 0.668469 0.738357 F\n0.430112 0.087061 0.761643 F\n0.825418 0.087061 0.156949 F\n0.430112 0.668469 0.343051 F\n0.178166 0.928166 0.250000 F\n0.581604 0.331604 0.250000 F\n0.174582 0.331531 0.261643 F\n0.569888 0.912939 0.238357 F\n0.174582 0.912939 0.843051 F\n0.569888 0.331531 0.656949 F\n0.868607 0.618607 0.250000 F\n0.131393 0.381393 0.750000 F\n","nsites":22,"nelements":4,"elements":["Na","Ca","Mg","F"],"chemical_system":"Ca-F-Mg-Na","density":2.900337357157815,"density_atomic":0.07852671536655047,"volume":280.159432332136,"volume_molar":7.668906985208264,"formula_full":"Na2 Ca2 Mg4 F14","formula_reduced":"NaCaMg2F7","formula_anonymous":"ABC2D7","energy":-123.01042101,"energy_per_atom":-5.591382773181818,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-116.54242101,"band_gap":6.6205,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002404,"is_theoretical":true,"updated_at":"2021-11-28T01:35:44.207000Z","spacegroup":74},{"id":"mp-1110980","created_at":"2022-09-04T14:46:29.340822Z","structure_string":"Cs2 Na1 Pr1 F6\n1.0\n0.000000 4.694774 4.694774\n4.694774 0.000000 4.694774\n4.694774 4.694774 0.000000\nCs Na Pr 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 Pr\n0.753837 0.246163 0.246163 F\n0.246163 0.246163 0.753837 F\n0.246163 0.753837 0.753837 F\n0.246163 0.753837 0.246163 F\n0.753837 0.246163 0.753837 F\n0.753837 0.753837 0.246163 F\n","nsites":10,"nelements":4,"elements":["Cs","Na","Pr","F"],"chemical_system":"Cs-F-Na-Pr","density":4.362479085389023,"density_atomic":0.04831988945510204,"volume":206.95411584688782,"volume_molar":12.46306816491305,"formula_full":"Cs2 Na1 Pr1 F6","formula_reduced":"Cs2NaPrF6","formula_anonymous":"ABC2D6","energy":-54.55035493,"energy_per_atom":-5.455035493,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.77835493,"band_gap":6.6211,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015269,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.385000Z","spacegroup":225},{"id":"mp-1113081","created_at":"2022-09-04T14:44:11.904973Z","structure_string":"Cs2 Li1 Sc1 F6\n1.0\n6.216511 -0.000000 -0.000000\n3.108256 5.383657 -0.000000\n3.108256 1.794552 5.075760\nCs Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.234668 0.765332 0.234668 F\n0.765332 0.765332 0.234668 F\n0.765332 0.234668 0.765332 F\n0.765332 0.234668 0.234668 F\n0.234668 0.765332 0.765332 F\n0.234668 0.234668 0.765332 F\n","nsites":10,"nelements":4,"elements":["Cs","Li","Sc","F"],"chemical_system":"Cs-F-Li-Sc","density":4.219919851352875,"density_atomic":0.05886739692032206,"volume":169.87331737353966,"volume_molar":10.230010285916094,"formula_full":"Cs2 Li1 Sc1 F6","formula_reduced":"Cs2LiScF6","formula_anonymous":"ABC2D6","energy":-56.95175325,"energy_per_atom":-5.695175325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-54.17975325,"band_gap":6.6268,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.51e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:27.970000Z","spacegroup":225},{"id":"mp-20066","created_at":"2022-09-04T14:47:56.486492Z","structure_string":"C4 O8\n1.0\n5.802699 0.000000 0.000000\n0.000000 5.802699 0.000000\n0.000000 0.000000 5.802699\nC O\n4 8\ndirect\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.116934 0.116934 0.116934 O\n0.383066 0.883066 0.616934 O\n0.616934 0.383066 0.883066 O\n0.883066 0.616934 0.383066 O\n0.883066 0.883066 0.883066 O\n0.616934 0.116934 0.383066 O\n0.383066 0.616934 0.116934 O\n0.116934 0.383066 0.616934 O\n","nsites":12,"nelements":2,"elements":["C","O"],"chemical_system":"C-O","density":1.4961164343477236,"density_atomic":0.06141735600794074,"volume":195.38450985171852,"volume_molar":9.805275172088798,"formula_full":"C4 O8","formula_reduced":"CO2","formula_anonymous":"AB2","energy":-97.73229884,"energy_per_atom":-8.144358236666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.23629884,"band_gap":6.6332,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.001941,"is_theoretical":false,"updated_at":"2021-11-28T01:38:16.756000Z","spacegroup":205},{"id":"mp-722997","created_at":"2022-09-04T14:43:53.041495Z","structure_string":"Na4 Ca4 Al4 H8 O4 F24\n1.0\n5.273914 6.112474 0.000000\n-5.273914 6.112474 0.000000\n0.000000 6.072151 8.006789\nNa Ca Al H O F\n4 4 4 8 4 24\ndirect\n0.739443 0.493641 0.008015 Na\n0.493641 0.739443 0.508015 Na\n0.506359 0.260557 0.491985 Na\n0.260557 0.506359 0.991985 Na\n0.077819 0.922181 0.750000 Ca\n0.922181 0.077819 0.250000 Ca\n0.679340 0.320660 0.750000 Ca\n0.320660 0.679340 0.250000 Ca\n0.399208 0.152170 0.256165 Al\n0.152170 0.399208 0.756165 Al\n0.847830 0.600792 0.243835 Al\n0.600792 0.847830 0.743835 Al\n0.772671 0.005832 0.024337 H\n0.005832 0.772671 0.524337 H\n0.687907 0.916205 0.957275 H\n0.916205 0.687907 0.457275 H\n0.994168 0.227329 0.475663 H\n0.227329 0.994168 0.975663 H\n0.083795 0.312093 0.542725 H\n0.312093 0.083795 0.042725 H\n0.772564 0.019808 0.922391 O\n0.019808 0.772564 0.422391 O\n0.980192 0.227436 0.577609 O\n0.227436 0.980192 0.077609 O\n0.586993 0.086857 0.717324 F\n0.086857 0.586993 0.217324 F\n0.350197 0.830092 0.799614 F\n0.830092 0.350197 0.299614 F\n0.331999 0.060962 0.479521 F\n0.060962 0.331999 0.979521 F\n0.457823 0.244158 0.030899 F\n0.244158 0.457823 0.530899 F\n0.155449 0.153989 0.795187 F\n0.153989 0.155449 0.295187 F\n0.391793 0.398347 0.729707 F\n0.398347 0.391793 0.229707 F\n0.913143 0.413007 0.782676 F\n0.413007 0.913143 0.282676 F\n0.169908 0.649803 0.700386 F\n0.649803 0.169908 0.200386 F\n0.939038 0.668001 0.020479 F\n0.668001 0.939038 0.520479 F\n0.755842 0.542177 0.469101 F\n0.542177 0.755842 0.969101 F\n0.846011 0.844551 0.704813 F\n0.844551 0.846011 0.204813 F\n0.601653 0.608207 0.770293 F\n0.608207 0.601653 0.270293 F\n","nsites":48,"nelements":6,"elements":["Na","Ca","Al","H","O","F"],"chemical_system":"Al-Ca-F-H-Na-O","density":2.8571379601326004,"density_atomic":0.09298283627392372,"volume":516.2243046511716,"volume_molar":6.476615471546829,"formula_full":"Na4 Ca4 Al4 H8 O4 F24","formula_reduced":"NaCaAlH2OF6","formula_anonymous":"ABCDE2F6","energy":-273.44915122000003,"energy_per_atom":-5.696857317083334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-259.61315122,"band_gap":6.6351,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.13e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.067000Z","spacegroup":15},{"id":"mp-570752","created_at":"2022-09-04T14:39:08.729714Z","structure_string":"H2\n1.0\n2.565599 -4.443747 0.000000\n2.565599 4.443747 0.000000\n0.000000 0.000000 3.811892\nH\n2\ndirect\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n","nsites":2,"nelements":1,"elements":["H"],"chemical_system":"H","density":0.03851279942818898,"density_atomic":0.02301024855629813,"volume":86.91779209193203,"volume_molar":26.17155892630148,"formula_full":"H2","formula_reduced":"H","formula_anonymous":"A","energy":-2.22412334,"energy_per_atom":-1.11206167,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-2.22412334,"band_gap":6.6359,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.676000Z","spacegroup":194},{"id":"mp-1192860","created_at":"2022-09-04T14:41:16.806599Z","structure_string":"Rb8 Be4 F16\n1.0\n0.000000 -5.987671 0.000000\n-7.783467 0.000000 0.000000\n0.000000 0.000000 -10.488270\nRb Be F\n8 4 16\ndirect\n0.754436 0.338502 0.587808 Rb\n0.254436 0.661498 0.412192 Rb\n0.254436 0.161498 0.087808 Rb\n0.754436 0.838502 0.912192 Rb\n0.257932 0.497362 0.810765 Rb\n0.757932 0.502638 0.189235 Rb\n0.757932 0.002638 0.310765 Rb\n0.257932 0.997362 0.689235 Rb\n0.753958 0.266834 0.912922 Be\n0.253958 0.733166 0.087078 Be\n0.253958 0.233166 0.412922 Be\n0.753958 0.766834 0.587078 Be\n0.546163 0.195315 0.839006 F\n0.046163 0.804685 0.160994 F\n0.046163 0.304685 0.339006 F\n0.546163 0.695315 0.660994 F\n0.974674 0.205378 0.845310 F\n0.474674 0.794622 0.154690 F\n0.474674 0.294622 0.345310 F\n0.974674 0.705378 0.654690 F\n0.743295 0.466947 0.915611 F\n0.243295 0.533053 0.084389 F\n0.243295 0.033053 0.415611 F\n0.743295 0.966947 0.584389 F\n0.251542 0.312434 0.552470 F\n0.751542 0.687566 0.447530 F\n0.751542 0.187566 0.052470 F\n0.251542 0.812434 0.947530 F\n","nsites":28,"nelements":3,"elements":["Rb","Be","F"],"chemical_system":"Be-F-Rb","density":3.477881211122422,"density_atomic":0.057282657057018904,"volume":488.80414140232574,"volume_molar":10.513026227127675,"formula_full":"Rb8 Be4 F16","formula_reduced":"Rb2BeF4","formula_anonymous":"AB2C4","energy":-146.05133562,"energy_per_atom":-5.2161191292857145,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.65933562,"band_gap":6.638,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0011623,"is_theoretical":false,"updated_at":"2021-11-28T01:35:17.506000Z","spacegroup":33}]}