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0.375231 0.745313 Ca\n0.228199 0.874584 0.245967 Ca\n0.227996 0.874767 0.745314 Ca\n0.727311 0.375024 0.245673 Ca\n0.727550 0.374819 0.745504 Ca\n0.727319 0.874977 0.245671 Ca\n0.727547 0.875177 0.745499 Ca\n0.272590 0.124998 0.254896 Ca\n0.272418 0.125000 0.753775 Ca\n0.272121 0.625001 0.254200 Ca\n0.272372 0.624998 0.754469 Ca\n0.771427 0.124999 0.254620 Ca\n0.772025 0.124998 0.754278 Ca\n0.772487 0.625001 0.254337 Ca\n0.772254 0.624999 0.754366 Ca\n0.000083 0.000069 0.749699 Mn\n0.000080 0.500151 0.250127 Mn\n0.000001 0.500019 0.749982 Mn\n0.499820 0.999959 0.250277 Mn\n0.500090 0.000194 0.750211 Mn\n0.500070 0.500016 0.250067 Mn\n0.500007 0.499918 0.750015 Mn\n0.250059 0.000204 0.499654 Mn\n0.250146 0.500118 0.999823 Mn\n0.250061 0.499981 0.499934 Mn\n0.749746 0.999876 0.000090 Mn\n0.750126 0.000111 0.500227 Mn\n0.749974 0.500035 0.999980 Mn\n0.749956 0.499948 0.500073 Mn\n0.250059 0.249795 0.499654 Mn\n0.250148 0.749882 0.999823 Mn\n0.250061 0.750020 0.499934 Mn\n0.749747 0.250124 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Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n","nsites":160,"nelements":3,"elements":["Tl","Sb","Te"],"chemical_system":"Sb-Te-Tl","density":8.322443048216527,"density_atomic":0.029408094607123295,"volume":5440.6789061826685,"volume_molar":20.477833876871788,"formula_full":"Tl90 Sb10 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O\n0.181987 0.362316 0.670299 O\n0.818013 0.862316 0.329701 O\n0.391564 0.183346 0.100779 O\n0.608436 0.683346 0.899221 O\n0.108436 0.183346 0.600779 O\n0.891564 0.683346 0.399221 O\n0.080471 0.523399 0.118495 O\n0.919529 0.023399 0.881505 O\n0.419529 0.523399 0.618495 O\n0.580471 0.023399 0.381505 O\n0.287750 0.001304 0.006891 O\n0.712250 0.501304 0.993109 O\n0.212250 0.001304 0.506891 O\n0.787750 0.501304 0.493109 O\n0.605633 0.023770 0.012130 O\n0.394367 0.523770 0.987870 O\n0.894367 0.023770 0.512130 O\n0.105633 0.523770 0.487870 O\n","nsites":160,"nelements":4,"elements":["K","Nb","B","O"],"chemical_system":"B-K-Nb-O","density":2.9465551994259567,"density_atomic":0.07108545481525637,"volume":2250.8120742256374,"volume_molar":8.471691959558974,"formula_full":"K16 Nb16 B32 O96","formula_reduced":"KNb(BO3)2","formula_anonymous":"ABC2D6","energy":-1330.07531834,"energy_per_atom":-8.312970739625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1264.12331834,"band_gap":3.5488,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0314099,"is_theoretical":false,"updated_at":"2021-11-28T01:36:25.082000Z","spacegroup":33}]}