# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/354b2921-bf84-4b00-b5a9-eacc3800d79d/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ca4Bi2O / I4/mmm (139) / materials id 551873](https://mdr.nims.go.jp/datasets/ac087d1f-b7b9-49a0-b6ad-f8bb37f21613) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.350700165000000, 2.350700165000000, 8.181737260000000 ] # a - [ 2.350700165000000, -2.350700165000000, 8.181737260000000 ] # b - [ 2.350700165000000, 2.350700165000000, -8.181737260000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.337385490673946, 0.337385490673946, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.662614509326054, 0.662614509326054, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Bi # 5 coordinates: [ 0.141063451458946, 0.141063451458946, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.858936548541054, 0.858936548541054, 0.000000000000000 ] mass: 208.980400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.212702584295773, 0.061111715533138 ] # a* - [ 0.212702584295773, 0.000000000000000, 0.061111715533138 ] # b* - [ 0.212702584295773, 0.212702584295773, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.701400330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.701400330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.363474520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.162614509326054 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.662614509326054 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.141063451458946 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.358936548541054 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.641063451458946 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.858936548541054 ] mass: 208.980400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13supercell: lattice: - [ 14.104200990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.104200990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.363474520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.337385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.162614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.837385490673946 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.662614509326054 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Bi # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.141063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.358936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.641063451458946 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.858936548541054 ] mass: 208.980400 reduced_to: 82 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109nac: born_effective_charge: - # 1 (Ca) - [ 3.102278077142857, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102278077142857, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.107389908571430 ] - # 2 (Ca) - [ 2.117181697142857, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.450549817142858, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.202604308571428 ] - # 3 (Ca) - [ 3.102278077142857, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102278077142857, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.107389908571430 ] - # 4 (Ca) - [ 3.450549817142858, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.117181697142857, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.202604308571428 ] - # 5 (Bi) - [ -4.173404722857142, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.173404722857141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.771149931428572 ] - # 6 (Bi) - [ -4.173404722857142, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.173404722857141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.771149931428572 ] - # 7 (O) - [ -3.425478222857146, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.425478222857146, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.077688571428573 ] dielectric_constant: - [ 17.469916720000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 17.469916720000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.708569339999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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