{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=59","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=57","results":[{"id":"mp-555366","created_at":"2022-09-04T14:46:22.912044Z","structure_string":"Li2 Ho2 P8 O24\n1.0\n3.558900 8.202522 0.000000\n-3.558900 8.202522 0.000000\n0.000000 5.671569 7.809302\nLi Ho P O\n2 2 8 24\ndirect\n0.293769 0.706231 0.250000 Li\n0.706231 0.293769 0.750000 Li\n0.796962 0.203038 0.250000 Ho\n0.203038 0.796962 0.750000 Ho\n0.687844 0.585927 0.383957 P\n0.704579 0.004066 0.693974 P\n0.995934 0.295421 0.806026 P\n0.004066 0.704579 0.193974 P\n0.585927 0.687844 0.883957 P\n0.312156 0.414073 0.616043 P\n0.414073 0.312156 0.116043 P\n0.295421 0.995934 0.306026 P\n0.529126 0.783160 0.265894 O\n0.436809 0.431407 0.928188 O\n0.010818 0.846532 0.225965 O\n0.783160 0.529126 0.765894 O\n0.824371 0.398870 0.315876 O\n0.242918 0.008642 0.476752 O\n0.991358 0.757082 0.023248 O\n0.398870 0.824371 0.815876 O\n0.601130 0.175629 0.184124 O\n0.989182 0.153468 0.774035 O\n0.823583 0.666541 0.349114 O\n0.216840 0.470874 0.234106 O\n0.568593 0.563191 0.571812 O\n0.153468 0.989182 0.274035 O\n0.008642 0.242918 0.976752 O\n0.175629 0.601130 0.684124 O\n0.563191 0.568593 0.071812 O\n0.176417 0.333459 0.650886 O\n0.846532 0.010818 0.725965 O\n0.333459 0.176417 0.150886 O\n0.666541 0.823583 0.849114 O\n0.431407 0.436809 0.428188 O\n0.757082 0.991358 0.523248 O\n0.470874 0.216840 0.734106 O\n","nsites":36,"nelements":4,"elements":["Li","Ho","P","O"],"chemical_system":"Ho-Li-O-P","density":3.5528684838757814,"density_atomic":0.07895817432243747,"volume":455.937593655454,"volume_molar":7.6270010188022965,"formula_full":"Li2 Ho2 P8 O24","formula_reduced":"LiHo(PO3)4","formula_anonymous":"ABC4D12","energy":-280.48086233,"energy_per_atom":-7.791135064722222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-263.99286233,"band_gap":6.3105,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015197,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.497000Z","spacegroup":15},{"id":"mp-644607","created_at":"2022-09-04T14:41:03.959395Z","structure_string":"C2 O4\n1.0\n4.232877 0.000000 0.000000\n0.000000 4.232877 0.000000\n0.000000 0.000000 5.232163\nC O\n2 4\ndirect\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.696237 0.303763 0.500000 O\n0.303763 0.696237 0.500000 O\n0.803763 0.803763 0.000000 O\n0.196237 0.196237 0.000000 O\n","nsites":6,"nelements":2,"elements":["C","O"],"chemical_system":"C-O","density":1.559096385397173,"density_atomic":0.06400275777625505,"volume":93.74596046275357,"volume_molar":9.409189493134946,"formula_full":"C2 O4","formula_reduced":"CO2","formula_anonymous":"AB2","energy":-48.80025144,"energy_per_atom":-8.13337524,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.05225144,"band_gap":6.3098,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:21.879000Z","spacegroup":136},{"id":"mp-558769","created_at":"2022-09-04T14:47:10.251248Z","structure_string":"Na6 Li8 Th12 F62\n1.0\n4.980998 -8.627342 0.000000\n4.980998 8.627342 0.000000\n0.000000 0.000000 13.465314\nNa Li Th F\n6 8 12 62\ndirect\n0.333333 0.666667 0.757277 Na\n0.000000 0.000000 0.123509 Na\n0.333333 0.666667 0.257277 Na\n0.666667 0.333333 0.953475 Na\n0.666667 0.333333 0.453475 Na\n0.000000 0.000000 0.623509 Na\n0.238297 0.951194 0.311740 Li\n0.712897 0.951194 0.811740 Li\n0.000000 0.000000 0.361032 Li\n0.000000 0.000000 0.861032 Li\n0.048806 0.287103 0.311740 Li\n0.048806 0.761703 0.811740 Li\n0.712897 0.761703 0.311740 Li\n0.238297 0.287103 0.811740 Li\n0.913861 0.325301 0.706669 Th\n0.603973 0.920924 0.500909 Th\n0.411439 0.086139 0.706669 Th\n0.674699 0.086139 0.206669 Th\n0.079076 0.683049 0.500909 Th\n0.913861 0.588561 0.206669 Th\n0.316951 0.920924 0.000909 Th\n0.674699 0.588561 0.706669 Th\n0.079076 0.396027 0.000909 Th\n0.316951 0.396027 0.500909 Th\n0.411439 0.325301 0.206669 Th\n0.603973 0.683049 0.000909 Th\n0.810848 0.689784 0.083717 F\n0.165656 0.654645 0.954790 F\n0.443164 0.129776 0.884769 F\n0.285037 0.425169 0.310964 F\n0.893410 0.080852 0.264225 F\n0.488990 0.834344 0.954790 F\n0.443164 0.313388 0.384769 F\n0.140132 0.425169 0.810964 F\n0.188544 0.883212 0.624304 F\n0.415602 0.546020 0.646908 F\n0.285037 0.859868 0.810964 F\n0.130418 0.584398 0.646908 F\n0.686612 0.556836 0.884769 F\n0.694668 0.811456 0.624304 F\n0.116788 0.811456 0.124304 F\n0.800503 0.906211 0.933118 F\n0.893410 0.812558 0.764225 F\n0.310216 0.121064 0.083717 F\n0.884097 0.464768 0.051871 F\n0.580671 0.115903 0.051871 F\n0.415602 0.869582 0.146908 F\n0.648133 0.554138 0.262648 F\n0.116788 0.305332 0.624304 F\n0.580671 0.464768 0.551871 F\n0.453980 0.584398 0.146908 F\n0.800503 0.894292 0.433118 F\n0.574831 0.859868 0.310964 F\n0.906005 0.351867 0.262648 F\n0.105708 0.906211 0.433118 F\n0.093789 0.199497 0.433118 F\n0.188544 0.305332 0.124304 F\n0.310216 0.189152 0.583717 F\n0.686612 0.129776 0.384769 F\n0.878936 0.689784 0.583717 F\n0.093789 0.894292 0.933118 F\n0.870224 0.313388 0.884769 F\n0.345355 0.511010 0.954790 F\n0.648133 0.093995 0.762648 F\n0.445862 0.093995 0.262648 F\n0.878936 0.189152 0.083717 F\n0.810848 0.121064 0.583717 F\n0.535232 0.419329 0.051871 F\n0.345355 0.834344 0.454790 F\n0.140132 0.714963 0.310964 F\n0.453980 0.869582 0.646908 F\n0.535232 0.115903 0.551871 F\n0.105708 0.199497 0.933118 F\n0.445862 0.351867 0.762648 F\n0.666667 0.333333 0.694011 F\n0.884097 0.419329 0.551871 F\n0.130418 0.546020 0.146908 F\n0.906005 0.554138 0.762648 F\n0.574831 0.714963 0.810964 F\n0.187442 0.080852 0.764225 F\n0.919148 0.106590 0.764225 F\n0.919148 0.812558 0.264225 F\n0.870224 0.556836 0.384769 F\n0.187442 0.106590 0.264225 F\n0.666667 0.333333 0.194011 F\n0.165656 0.511010 0.454790 F\n0.694668 0.883212 0.124304 F\n0.488990 0.654645 0.454790 F\n","nsites":88,"nelements":4,"elements":["Na","Li","Th","F"],"chemical_system":"F-Li-Na-Th","density":5.963022066724881,"density_atomic":0.07604012278306091,"volume":1157.283770451819,"volume_molar":7.9196883692322535,"formula_full":"Na6 Li8 Th12 F62","formula_reduced":"Na3Li4Th6F31","formula_anonymous":"A3B4C6D31","energy":-587.47408867,"energy_per_atom":-6.675841916704545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-558.83008867,"band_gap":6.3088,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004649,"is_theoretical":false,"updated_at":"2021-11-28T01:37:55.343000Z","spacegroup":158},{"id":"mp-38725","created_at":"2022-09-04T14:46:55.009571Z","structure_string":"Na2 B2 H8\n1.0\n4.332604 0.000000 0.000000\n0.000000 4.332604 0.000000\n0.000000 0.000000 5.893820\nNa B H\n2 2 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.000000 0.231682 0.380603 H\n0.000000 0.768318 0.380603 H\n0.231682 0.000000 0.619397 H\n0.500000 0.268318 0.119397 H\n0.268318 0.500000 0.880603 H\n0.768318 0.000000 0.619397 H\n0.731682 0.500000 0.880603 H\n0.500000 0.731682 0.119397 H\n","nsites":12,"nelements":3,"elements":["Na","B","H"],"chemical_system":"B-H-Na","density":1.1356633464870496,"density_atomic":0.10846419196979133,"volume":110.63559117595375,"volume_molar":5.552192526061728,"formula_full":"Na2 B2 H8","formula_reduced":"NaBH4","formula_anonymous":"ABC4","energy":-48.42761102,"energy_per_atom":-4.035634251666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.99561102,"band_gap":6.3086,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.74e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:40.888000Z","spacegroup":137},{"id":"mp-8416","created_at":"2022-09-04T14:47:28.418167Z","structure_string":"Ba4 Ca4 Ga4 F28\n1.0\n5.524069 0.000000 0.000000\n0.000000 5.494279 0.000000\n0.000000 4.690980 19.328655\nBa Ca Ga F\n4 4 4 28\ndirect\n0.243304 0.317252 0.431510 Ba\n0.756696 0.682748 0.568490 Ba\n0.756696 0.317252 0.931510 Ba\n0.243304 0.682748 0.068490 Ba\n0.324551 0.500000 0.750000 Ca\n0.675449 0.500000 0.250000 Ca\n0.791072 0.000000 0.750000 Ca\n0.208928 0.000000 0.250000 Ca\n0.225225 0.178098 0.619348 Ga\n0.774775 0.178098 0.119348 Ga\n0.225225 0.821902 0.880652 Ga\n0.774775 0.821902 0.380652 Ga\n0.055062 0.844123 0.436362 F\n0.055062 0.155877 0.063638 F\n0.944938 0.155877 0.563638 F\n0.944938 0.844123 0.936362 F\n0.023954 0.347089 0.676837 F\n0.023954 0.652911 0.823163 F\n0.976046 0.652911 0.323163 F\n0.976046 0.347089 0.176837 F\n0.283977 0.500466 0.557552 F\n0.283977 0.499534 0.942448 F\n0.716023 0.499534 0.442448 F\n0.716023 0.500466 0.057552 F\n0.591096 0.028148 0.061377 F\n0.591096 0.971852 0.438623 F\n0.408904 0.971852 0.938623 F\n0.408904 0.028148 0.561377 F\n0.870297 0.875205 0.184055 F\n0.870297 0.124795 0.315945 F\n0.129703 0.124795 0.815945 F\n0.129703 0.875205 0.684055 F\n0.490616 0.753659 0.824717 F\n0.490616 0.246341 0.675283 F\n0.509384 0.246341 0.175283 F\n0.509384 0.753659 0.324717 F\n0.370828 0.732582 0.191696 F\n0.370828 0.267418 0.308304 F\n0.629172 0.267418 0.808304 F\n0.629172 0.732582 0.691696 F\n","nsites":40,"nelements":4,"elements":["Ba","Ca","Ga","F"],"chemical_system":"Ba-Ca-F-Ga","density":4.303826355870693,"density_atomic":0.06818495421213948,"volume":586.6396841090567,"volume_molar":8.832066882766687,"formula_full":"Ba4 Ca4 Ga4 F28","formula_reduced":"BaCaGaF7","formula_anonymous":"ABCD7","energy":-230.79786246,"energy_per_atom":-5.7699465615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-217.86186246,"band_gap":6.3083,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0041609,"is_theoretical":false,"updated_at":"2021-11-28T01:38:09.882000Z","spacegroup":13},{"id":"mp-1206690","created_at":"2022-09-04T14:42:44.173862Z","structure_string":"Rb2 Na1 Sm1 F6\n1.0\n-4.561369 -4.561369 0.000000\n-4.561369 0.000000 -4.561369\n0.000000 -4.561369 -4.561369\nRb Na Sm F\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 Sm\n0.753941 0.753941 0.246059 F\n0.246059 0.246059 0.753941 F\n0.753941 0.246059 0.753941 F\n0.246059 0.753941 0.246059 F\n0.246059 0.753941 0.753941 F\n0.753941 0.246059 0.246059 F\n","nsites":10,"nelements":4,"elements":["Rb","Na","Sm","F"],"chemical_system":"F-Na-Rb-Sm","density":4.009224679424278,"density_atomic":0.052684684579090015,"volume":189.8084819125764,"volume_molar":11.430533955194495,"formula_full":"Rb2 Na1 Sm1 F6","formula_reduced":"Rb2NaSmF6","formula_anonymous":"ABC2D6","energy":-54.89313319,"energy_per_atom":-5.489313319,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.12113319,"band_gap":6.3067,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004655,"is_theoretical":true,"updated_at":"2021-11-28T01:35:53.951000Z","spacegroup":225},{"id":"mp-22905","created_at":"2022-09-04T14:41:09.443807Z","structure_string":"Li1 Cl1\n1.0\n0.000000 2.576374 2.576374\n2.576374 0.000000 2.576374\n2.576374 2.576374 0.000000\nLi Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cl\n","nsites":2,"nelements":2,"elements":["Li","Cl"],"chemical_system":"Cl-Li","density":2.0582436019090733,"density_atomic":0.05847541016818088,"volume":34.20241079537208,"volume_molar":10.29858660705371,"formula_full":"Li1 Cl1","formula_reduced":"LiCl","formula_anonymous":"AB","energy":-7.99035838,"energy_per_atom":-3.99517919,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.37635838,"band_gap":6.306,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002184,"is_theoretical":false,"updated_at":"2021-11-28T01:35:09.954000Z","spacegroup":225},{"id":"mp-696403","created_at":"2022-09-04T14:40:11.617744Z","structure_string":"B12 H12 O24\n1.0\n6.466268 0.000000 0.000000\n0.000000 8.122985 0.000000\n0.000000 0.000000 9.816776\nB H O\n12 12 24\ndirect\n0.750000 0.999899 0.673815 B\n0.750000 0.500101 0.173815 B\n0.250000 0.000101 0.326185 B\n0.250000 0.499899 0.826185 B\n0.750000 0.998617 0.917865 B\n0.750000 0.501383 0.417865 B\n0.250000 0.001383 0.082135 B\n0.250000 0.498617 0.582135 B\n0.750000 0.744291 0.794642 B\n0.750000 0.755709 0.294642 B\n0.250000 0.255709 0.205358 B\n0.250000 0.244291 0.705358 B\n0.750000 0.024100 0.470257 H\n0.750000 0.475900 0.970257 H\n0.250000 0.975900 0.529743 H\n0.250000 0.524100 0.029743 H\n0.750000 0.198304 0.040019 H\n0.750000 0.301696 0.540019 H\n0.250000 0.801696 0.959981 H\n0.250000 0.698304 0.459981 H\n0.750000 0.523339 0.707120 H\n0.750000 0.976661 0.207120 H\n0.250000 0.476661 0.292880 H\n0.250000 0.023339 0.792880 H\n0.750000 0.089117 0.555632 O\n0.750000 0.410883 0.055632 O\n0.250000 0.910883 0.444368 O\n0.250000 0.589117 0.944368 O\n0.750000 0.086449 0.796150 O\n0.750000 0.413551 0.296150 O\n0.250000 0.913551 0.203850 O\n0.250000 0.586449 0.703850 O\n0.750000 0.075563 0.041897 O\n0.750000 0.424437 0.541897 O\n0.250000 0.924437 0.958103 O\n0.250000 0.575563 0.458103 O\n0.750000 0.830034 0.672790 O\n0.750000 0.669966 0.172790 O\n0.250000 0.169966 0.327210 O\n0.250000 0.330034 0.827210 O\n0.750000 0.828894 0.916291 O\n0.750000 0.671106 0.416291 O\n0.250000 0.171106 0.083709 O\n0.250000 0.328894 0.583709 O\n0.750000 0.575616 0.798602 O\n0.750000 0.924384 0.298602 O\n0.250000 0.424384 0.201398 O\n0.250000 0.075616 0.701398 O\n","nsites":48,"nelements":3,"elements":["B","H","O"],"chemical_system":"B-H-O","density":1.6933318792411531,"density_atomic":0.09308999445164975,"volume":515.6300661821485,"volume_molar":6.46916008049378,"formula_full":"B12 H12 O24","formula_reduced":"BHO2","formula_anonymous":"ABC2","energy":-347.90549134,"energy_per_atom":-7.248031069583334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-331.41749134,"band_gap":6.3043,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:53.986000Z","spacegroup":62},{"id":"mp-306","created_at":"2022-09-04T14:42:40.234483Z","structure_string":"B6 O9\n1.0\n2.201288 -3.812742 0.000000\n2.201288 3.812742 0.000000\n0.000000 0.000000 8.815268\nB O\n6 9\ndirect\n0.782149 0.597246 0.775907 B\n0.815098 0.217851 0.442574 B\n0.402754 0.184902 0.109241 B\n0.217851 0.815098 0.557426 B\n0.597246 0.782149 0.224093 B\n0.184902 0.402754 0.890759 B\n0.124633 0.533824 0.462426 O\n0.466176 0.590809 0.795760 O\n0.409191 0.875367 0.129093 O\n0.000000 0.821068 0.666667 O\n0.821068 0.000000 0.333333 O\n0.178932 0.178932 0.000000 O\n0.533824 0.124633 0.537574 O\n0.590809 0.466176 0.204240 O\n0.875367 0.409191 0.870907 O\n","nsites":15,"nelements":2,"elements":["B","O"],"chemical_system":"B-O","density":2.343828432606951,"density_atomic":0.10137046965770731,"volume":147.97208743976194,"volume_molar":5.94072492742183,"formula_full":"B6 O9","formula_reduced":"B2O3","formula_anonymous":"A2B3","energy":-126.57884432,"energy_per_atom":-8.438589621333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-120.39584432,"band_gap":6.3017,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:50.872000Z","spacegroup":152},{"id":"mp-1194338","created_at":"2022-09-04T14:42:43.684942Z","structure_string":"Na6 B6 O6 F12\n1.0\n3.476971 5.980061 0.000000\n-3.476971 5.980061 0.000000\n0.000000 3.792192 8.647736\nNa B O F\n6 6 6 12\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.131389 0.682301 0.498151 Na\n0.317699 0.868611 0.001849 Na\n0.868611 0.317699 0.501849 Na\n0.682301 0.131389 0.998151 Na\n0.789193 0.210807 0.250000 B\n0.210807 0.789193 0.750000 B\n0.370722 0.420751 0.245636 B\n0.579249 0.629278 0.254364 B\n0.629278 0.579249 0.754364 B\n0.420751 0.370722 0.745636 B\n0.581558 0.218317 0.244625 O\n0.781683 0.418442 0.255375 O\n0.418442 0.781683 0.755375 O\n0.218317 0.581558 0.744625 O\n0.377477 0.622523 0.250000 O\n0.622523 0.377477 0.750000 O\n0.199527 0.373255 0.382389 F\n0.626745 0.800473 0.117611 F\n0.800473 0.626745 0.617611 F\n0.373255 0.199527 0.882389 F\n0.873076 0.034190 0.384987 F\n0.965810 0.126924 0.115013 F\n0.126924 0.965810 0.615013 F\n0.034190 0.873076 0.884987 F\n0.282219 0.465736 0.112296 F\n0.534264 0.717781 0.387704 F\n0.717781 0.534264 0.887704 F\n0.465736 0.282219 0.612296 F\n","nsites":30,"nelements":4,"elements":["Na","B","O","F"],"chemical_system":"B-F-Na-O","density":2.4324325307302663,"density_atomic":0.08342229889394571,"volume":359.6160786474948,"volume_molar":7.21886215058148,"formula_full":"Na6 B6 O6 F12","formula_reduced":"NaBOF2","formula_anonymous":"ABCD2","energy":-192.14970776,"energy_per_atom":-6.404990258666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.48370776,"band_gap":6.3006,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006913,"is_theoretical":false,"updated_at":"2021-11-28T01:35:50.913000Z","spacegroup":15},{"id":"mp-28642","created_at":"2022-09-04T14:42:28.851182Z","structure_string":"Ba24 Al8 F72\n1.0\n5.675842 0.000000 0.000000\n0.000000 15.407024 0.000000\n0.000000 0.000000 20.093778\nBa Al F\n24 8 72\ndirect\n0.250000 0.190787 0.107909 Ba\n0.750000 0.809213 0.892091 Ba\n0.750000 0.690787 0.392091 Ba\n0.250000 0.309213 0.607909 Ba\n0.250000 0.789630 0.243359 Ba\n0.750000 0.210370 0.756641 Ba\n0.750000 0.289630 0.256641 Ba\n0.250000 0.710370 0.743359 Ba\n0.250000 0.506742 0.322387 Ba\n0.750000 0.493258 0.677613 Ba\n0.750000 0.006742 0.177613 Ba\n0.250000 0.993258 0.822387 Ba\n0.250000 0.907567 0.030462 Ba\n0.750000 0.092433 0.969538 Ba\n0.750000 0.407567 0.469538 Ba\n0.250000 0.592433 0.530462 Ba\n0.250000 0.075454 0.316405 Ba\n0.750000 0.924546 0.683595 Ba\n0.750000 0.575454 0.183595 Ba\n0.250000 0.424546 0.816405 Ba\n0.250000 0.622024 0.998028 Ba\n0.750000 0.377976 0.001972 Ba\n0.750000 0.122024 0.501972 Ba\n0.250000 0.877976 0.498028 Ba\n0.250000 0.425846 0.119756 Al\n0.750000 0.574154 0.880244 Al\n0.750000 0.925846 0.380244 Al\n0.250000 0.074154 0.619756 Al\n0.250000 0.278222 0.388375 Al\n0.750000 0.721778 0.611625 Al\n0.750000 0.778222 0.111625 Al\n0.250000 0.221778 0.888375 Al\n0.250000 0.320292 0.472341 F\n0.750000 0.679708 0.527659 F\n0.750000 0.820292 0.027659 F\n0.250000 0.179708 0.972341 F\n0.250000 0.249625 0.300148 F\n0.750000 0.750375 0.699852 F\n0.750000 0.749625 0.199852 F\n0.250000 0.250375 0.800148 F\n0.250000 0.503662 0.188445 F\n0.750000 0.496338 0.811555 F\n0.750000 0.003662 0.311555 F\n0.250000 0.996338 0.688445 F\n0.250000 0.355657 0.045999 F\n0.750000 0.644343 0.954001 F\n0.750000 0.855657 0.454001 F\n0.250000 0.144343 0.545999 F\n0.250000 0.961182 0.226245 F\n0.750000 0.038818 0.773755 F\n0.750000 0.461182 0.273755 F\n0.250000 0.538818 0.726245 F\n0.250000 0.725792 0.446129 F\n0.750000 0.274208 0.553871 F\n0.750000 0.225792 0.053871 F\n0.250000 0.774208 0.946129 F\n0.992627 0.145928 0.213571 F\n0.492627 0.854072 0.786429 F\n0.007373 0.645928 0.286429 F\n0.507373 0.354072 0.713571 F\n0.007373 0.854072 0.786429 F\n0.507373 0.145928 0.213571 F\n0.992627 0.354072 0.713571 F\n0.492627 0.645928 0.286429 F\n0.005551 0.045449 0.072656 F\n0.505551 0.954551 0.927344 F\n0.994449 0.545449 0.427344 F\n0.494449 0.454551 0.572656 F\n0.994449 0.954551 0.927344 F\n0.494449 0.045449 0.072656 F\n0.005551 0.454551 0.572656 F\n0.505551 0.545449 0.427344 F\n0.020013 0.357528 0.366237 F\n0.520013 0.642472 0.633763 F\n0.979987 0.857528 0.133763 F\n0.479987 0.142472 0.866237 F\n0.979987 0.642472 0.633763 F\n0.479987 0.357528 0.366237 F\n0.020013 0.142472 0.866237 F\n0.520013 0.857528 0.133763 F\n0.019667 0.493452 0.079035 F\n0.519667 0.506548 0.920965 F\n0.980333 0.993452 0.420965 F\n0.480333 0.006548 0.579035 F\n0.980333 0.506548 0.920965 F\n0.480333 0.493452 0.079035 F\n0.019667 0.006548 0.579035 F\n0.519667 0.993452 0.420965 F\n0.024002 0.357323 0.157265 F\n0.524002 0.642677 0.842735 F\n0.975998 0.857323 0.342735 F\n0.475998 0.142677 0.657265 F\n0.975998 0.642677 0.842735 F\n0.475998 0.357323 0.157265 F\n0.024002 0.142677 0.657265 F\n0.524002 0.857323 0.342735 F\n0.021446 0.196508 0.403408 F\n0.521446 0.803492 0.596592 F\n0.978554 0.696508 0.096592 F\n0.478554 0.303492 0.903408 F\n0.978554 0.803492 0.596592 F\n0.478554 0.196508 0.403408 F\n0.021446 0.303492 0.903408 F\n0.521446 0.696508 0.096592 F\n","nsites":104,"nelements":3,"elements":["Ba","Al","F"],"chemical_system":"Al-Ba-F","density":4.611278570276958,"density_atomic":0.05918650332252615,"volume":1757.1573612529667,"volume_molar":10.174854775899552,"formula_full":"Ba24 Al8 F72","formula_reduced":"Ba3AlF9","formula_anonymous":"AB3C9","energy":-639.42918236,"energy_per_atom":-6.148357522692308,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-606.16518236,"band_gap":6.3002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0390092,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.775000Z","spacegroup":62},{"id":"mp-1095079","created_at":"2022-09-04T14:48:24.283251Z","structure_string":"K3 Al1 F6\n1.0\n0.000000 4.353764 4.353764\n4.353764 0.000000 4.353764\n4.353764 4.353764 0.000000\nK Al F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.210738 0.210738 0.789262 F\n0.210738 0.789262 0.789262 F\n0.789262 0.789262 0.210738 F\n0.210738 0.789262 0.210738 F\n0.789262 0.210738 0.789262 F\n0.789262 0.210738 0.210738 F\n","nsites":10,"nelements":3,"elements":["K","Al","F"],"chemical_system":"Al-F-K","density":2.5983229456274706,"density_atomic":0.060586428538311206,"volume":165.05346562352,"volume_molar":9.939752029106586,"formula_full":"K3 Al1 F6","formula_reduced":"K3AlF6","formula_anonymous":"AB3C6","energy":-52.71642291,"energy_per_atom":-5.271642291,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.94442291,"band_gap":6.2999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":8.04e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:38:56.511000Z","spacegroup":225}]}