{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=12138","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=12136","results":[{"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-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-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-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-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-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-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-4002","created_at":"2022-09-04T14:43:18.509166Z","structure_string":"Li2 Zr1 F6\n1.0\n2.534924 -4.390618 0.000000\n2.534924 4.390618 0.000000\n0.000000 0.000000 4.724571\nLi Zr F\n2 1 6\ndirect\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.000000 0.327396 0.255714 F\n0.672604 0.672604 0.255714 F\n0.000000 0.672604 0.744286 F\n0.672604 0.000000 0.744286 F\n0.327396 0.327396 0.744286 F\n0.327396 0.000000 0.255714 F\n","nsites":9,"nelements":3,"elements":["Li","Zr","F"],"chemical_system":"F-Li-Zr","density":3.4594049693228444,"density_atomic":0.08557748857300626,"volume":105.16784437208729,"volume_molar":7.037061802605372,"formula_full":"Li2 Zr1 F6","formula_reduced":"Li2ZrF6","formula_anonymous":"AB2C6","energy":-56.96426267,"energy_per_atom":-6.329362518888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-54.192262670000005,"band_gap":6.3127,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002662,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.786000Z","spacegroup":162},{"id":"mp-13591","created_at":"2022-09-04T14:43:10.986553Z","structure_string":"Rb2 B2 C8 N8\n1.0\n-3.649174 3.649174 7.552722\n3.649174 -3.649174 7.552722\n3.649174 3.649174 -7.552722\nRb B C N\n2 2 8 8\ndirect\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.289463 0.840051 0.748540 C\n0.590051 0.341511 0.050588 C\n0.290923 0.539463 0.949412 C\n0.091511 0.540923 0.251460 C\n0.460537 0.409949 0.751460 C\n0.159949 0.908489 0.449412 C\n0.459077 0.710537 0.550588 C\n0.658489 0.709077 0.248540 C\n0.321412 0.910392 0.934494 N\n0.660392 0.225898 0.088981 N\n0.136917 0.571412 0.911019 N\n0.975898 0.386917 0.065506 N\n0.428588 0.339608 0.565506 N\n0.089608 0.024102 0.411019 N\n0.613083 0.678588 0.588981 N\n0.774102 0.863083 0.434494 N\n","nsites":20,"nelements":4,"elements":["Rb","B","C","N"],"chemical_system":"B-C-N-Rb","density":1.6539117666076477,"density_atomic":0.04971384581346053,"volume":402.3024103797014,"volume_molar":12.113608716969235,"formula_full":"Rb2 B2 C8 N8","formula_reduced":"RbB(CN)4","formula_anonymous":"ABC4D4","energy":-158.76355816,"energy_per_atom":-7.938177908,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-155.87555816,"band_gap":6.3138000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:14.536000Z","spacegroup":88},{"id":"mp-1197682","created_at":"2022-09-04T14:40:15.652317Z","structure_string":"K8 Mg4 B16 H64\n1.0\n8.289102 0.000000 0.000000\n0.000000 9.873146 0.000000\n-6.114870 0.000000 12.904101\nK Mg B H\n8 4 16 64\ndirect\n0.222542 0.654748 0.956180 K\n0.222542 0.845252 0.456180 K\n0.777458 0.345252 0.043820 K\n0.777458 0.154748 0.543820 K\n0.485051 0.019872 0.789771 K\n0.485051 0.480128 0.289771 K\n0.514949 0.980128 0.210229 K\n0.514949 0.519872 0.710229 K\n0.140974 0.287628 0.416454 Mg\n0.140974 0.212372 0.916454 Mg\n0.859026 0.712372 0.583546 Mg\n0.859026 0.787628 0.083546 Mg\n0.181596 0.719901 0.683688 B\n0.181596 0.780099 0.183688 B\n0.818404 0.280099 0.316312 B\n0.818404 0.219901 0.816312 B\n0.662501 0.833781 0.639373 B\n0.662501 0.666219 0.139373 B\n0.337499 0.166219 0.360627 B\n0.337499 0.333781 0.860627 B\n0.777198 0.026002 0.077651 B\n0.777198 0.473998 0.577651 B\n0.222802 0.973998 0.922349 B\n0.222802 0.526002 0.422349 B\n0.190317 0.344561 0.071050 B\n0.190317 0.155439 0.571050 B\n0.809683 0.655439 0.928950 B\n0.809683 0.844561 0.428950 B\n0.102636 0.638157 0.613808 H\n0.102636 0.861843 0.113808 H\n0.897364 0.361843 0.386192 H\n0.897364 0.138157 0.886192 H\n0.257572 0.655607 0.763703 H\n0.257572 0.844393 0.263703 H\n0.742428 0.344393 0.236297 H\n0.742428 0.155607 0.736297 H\n0.080761 0.803202 0.695655 H\n0.080761 0.696798 0.195655 H\n0.919239 0.196798 0.304345 H\n0.919239 0.303202 0.804345 H\n0.286474 0.782436 0.660587 H\n0.286474 0.717564 0.160587 H\n0.713526 0.217564 0.339413 H\n0.713526 0.282436 0.839413 H\n0.702366 0.952754 0.642178 H\n0.702366 0.547246 0.142178 H\n0.297634 0.047246 0.357822 H\n0.297634 0.452754 0.857822 H\n0.543918 0.815358 0.666889 H\n0.543918 0.684642 0.166889 H\n0.456082 0.184642 0.333111 H\n0.456082 0.315358 0.833111 H\n0.793300 0.770603 0.700291 H\n0.793300 0.729397 0.200291 H\n0.206700 0.229397 0.299709 H\n0.206700 0.270603 0.799709 H\n0.608874 0.789840 0.549988 H\n0.608874 0.710160 0.049988 H\n0.391126 0.210160 0.450012 H\n0.391126 0.289840 0.950012 H\n0.687104 0.954124 0.001901 H\n0.687104 0.545876 0.501901 H\n0.312896 0.045876 0.998099 H\n0.312896 0.454124 0.498099 H\n0.846835 0.956656 0.156876 H\n0.846835 0.543344 0.656876 H\n0.153165 0.043344 0.843124 H\n0.153165 0.456656 0.343124 H\n0.676341 0.104035 0.092348 H\n0.676341 0.395965 0.592348 H\n0.323659 0.895965 0.907652 H\n0.323659 0.604035 0.407652 H\n0.894851 0.082149 0.062923 H\n0.894851 0.417851 0.562923 H\n0.105149 0.917851 0.937077 H\n0.105149 0.582149 0.437077 H\n0.341804 0.385122 0.095364 H\n0.341804 0.114878 0.595364 H\n0.658196 0.614878 0.904636 H\n0.658196 0.885122 0.404636 H\n0.132972 0.374298 0.133974 H\n0.132972 0.125702 0.633974 H\n0.867028 0.625702 0.866026 H\n0.867028 0.874298 0.366026 H\n0.190127 0.219133 0.067503 H\n0.190127 0.280867 0.567503 H\n0.809873 0.780867 0.932497 H\n0.809873 0.719133 0.432497 H\n0.091572 0.392068 0.985465 H\n0.091572 0.107932 0.485465 H\n0.908428 0.607932 0.014535 H\n0.908428 0.892068 0.514535 H\n","nsites":92,"nelements":4,"elements":["K","Mg","B","H"],"chemical_system":"B-H-K-Mg","density":1.0181030579770451,"density_atomic":0.08711582036667168,"volume":1056.065357736066,"volume_molar":6.912798082659071,"formula_full":"K8 Mg4 B16 H64","formula_reduced":"K2Mg(BH4)4","formula_anonymous":"AB2C4D16","energy":-377.9528621500001,"energy_per_atom":-4.108183284239131,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-366.49686215,"band_gap":6.3148,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1297556,"is_theoretical":false,"updated_at":"2021-11-28T01:34:54.527000Z","spacegroup":14},{"id":"mp-1228955","created_at":"2022-09-04T14:39:17.386130Z","structure_string":"Cs4 Na2 Sc1 Ga1 F12\n1.0\n10.597140 -3.213646 0.000000\n10.597140 3.213646 0.000000\n9.622583 0.000000 5.480219\nCs Na Sc Ga F\n4 2 1 1 12\ndirect\n0.720161 0.720161 0.720161 Cs\n0.279839 0.279839 0.279839 Cs\n0.870929 0.870929 0.870929 Cs\n0.129071 0.129071 0.129071 Cs\n0.596013 0.596013 0.596013 Na\n0.403987 0.403987 0.403987 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.397650 0.815632 0.397650 F\n0.397650 0.397650 0.815632 F\n0.815632 0.397650 0.397650 F\n0.602350 0.184368 0.602350 F\n0.602350 0.602350 0.184368 F\n0.184368 0.602350 0.602350 F\n0.188135 0.735467 0.188135 F\n0.188135 0.188135 0.735467 F\n0.735467 0.188135 0.188135 F\n0.811865 0.264533 0.811865 F\n0.811865 0.811865 0.264533 F\n0.264533 0.811865 0.811865 F\n","nsites":20,"nelements":5,"elements":["Cs","Na","Sc","Ga","F"],"chemical_system":"Cs-F-Ga-Na-Sc","density":4.093978367258077,"density_atomic":0.053581563094872706,"volume":373.26272032392103,"volume_molar":11.239203211255827,"formula_full":"Cs4 Na2 Sc1 Ga1 F12","formula_reduced":"Cs4Na2ScGaF12","formula_anonymous":"ABC2D4E12","energy":-104.88310872,"energy_per_atom":-5.244155436,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.33910872,"band_gap":6.315,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0021179,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.989000Z","spacegroup":166},{"id":"mp-1031886","created_at":"2022-09-04T14:48:00.577726Z","structure_string":"Sr1 Ca1 Mg6 O8\n1.0\n9.038175 0.000000 -0.000000\n-0.000000 4.539070 0.000000\n0.000000 0.000000 4.539070\nSr Ca Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245676 0.000000 0.500000 Mg\n0.754324 -0.000000 0.500000 Mg\n0.245676 0.500000 -0.000000 Mg\n0.754324 0.500000 0.000000 Mg\n0.241760 -0.000000 0.000000 O\n0.758240 0.000000 -0.000000 O\n0.249359 0.500000 0.500000 O\n0.750641 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":16,"nelements":4,"elements":["Sr","Ca","Mg","O"],"chemical_system":"Ca-Mg-O-Sr","density":3.580512833005756,"density_atomic":0.0859222173196409,"volume":186.21493368214755,"volume_molar":7.008828389049735,"formula_full":"Sr1 Ca1 Mg6 O8","formula_reduced":"SrCaMg6O8","formula_anonymous":"ABC6D8","energy":-98.3727405,"energy_per_atom":-6.14829628125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.8767405,"band_gap":6.317,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.748000Z","spacegroup":123}]}