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0.649915 0.278853 Si\n0.250000 0.350085 0.721147 Si\n0.750000 0.558808 0.812243 Cl\n0.250000 0.441192 0.187757 Cl\n0.604225 0.301989 0.555824 Cl\n0.104225 0.698011 0.444176 Cl\n0.395775 0.698011 0.444176 Cl\n0.895775 0.301989 0.555824 Cl\n0.553865 0.820493 0.686854 Cl\n0.053865 0.179507 0.313146 Cl\n0.446135 0.179507 0.313146 Cl\n0.946135 0.820493 0.686854 Cl\n0.551506 0.673945 0.167075 Cl\n0.051506 0.326055 0.832925 Cl\n0.448494 0.326055 0.832925 Cl\n0.948494 0.673945 0.167075 Cl\n0.617195 0.131099 0.031585 Cl\n0.117195 0.868901 0.968415 Cl\n0.382805 0.868901 0.968415 Cl\n0.882805 0.131099 0.031585 Cl\n0.750000 0.341205 0.256888 Cl\n0.250000 0.658795 0.743112 Cl\n0.750000 0.668510 0.463897 O\n0.250000 0.331490 0.536103 O\n0.688418 0.930346 0.618741 O\n0.188418 0.069654 0.381259 O\n0.311582 0.069654 0.381259 O\n0.811582 0.930346 0.618741 O\n0.612426 0.947271 0.372147 O\n0.112426 0.052729 0.627853 O\n0.387574 0.052729 0.627853 O\n0.887574 0.947271 0.372147 O\n0.688331 0.761313 0.192958 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2 1 2 12\ndirect\n0.310542 0.690406 0.366770 Ba\n0.347766 0.653387 0.782027 Ba\n0.668390 0.332794 0.636797 Ba\n0.696521 0.304481 0.905999 Ba\n0.378489 0.622487 0.034475 Ba\n0.628764 0.371173 0.223068 Ba\n0.205431 0.793360 0.173532 Li\n0.023645 0.977144 0.815949 Nb\n0.949706 0.050755 0.183904 Nb\n0.019587 0.980448 0.001250 Ir\n0.657594 0.343214 0.426454 Cl\n0.336422 0.664728 0.574822 Cl\n0.189732 0.283059 0.906718 O\n0.345452 0.137857 0.757728 O\n0.102996 0.395732 0.226769 O\n0.869500 0.655041 0.757971 O\n0.853777 0.140080 0.753030 O\n0.855253 0.714858 0.105162 O\n0.100629 0.901268 0.269847 O\n0.284610 0.145661 0.105209 O\n0.851046 0.147106 0.063473 O\n0.717494 0.807465 0.906770 O\n0.605080 0.896022 0.227087 O\n0.178657 0.824808 0.920188 O\n","nsites":24,"nelements":6,"elements":["Ba","Li","Nb","Ir","Cl","O"],"chemical_system":"Ba-Cl-Ir-Li-Nb-O","density":5.065131289195565,"density_atomic":0.04973873548729795,"volume":482.5213139189879,"volume_molar":12.107546967167886,"formula_full":"Ba6 Li1 Nb2 Ir1 Cl2 O12","formula_reduced":"Ba6LiNb2Ir(ClO6)2","formula_anonymous":"ABC2D2E6F12","energy":-173.73375399,"energy_per_atom":-7.23890641625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-164.26175399,"band_gap":1.5034,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:42.826000Z","spacegroup":8},{"id":"mp-980014","created_at":"2022-09-04T14:44:52.238626Z","structure_string":"Tm1 Th3\n1.0\n5.037142 0.000000 0.000000\n0.000000 5.037142 0.000000\n0.000000 0.000000 5.037142\nTm Th\n1 3\ndirect\n0.500000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Th\n0.000000 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