# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30587067-33ee-4ed3-9841-1b8902fa2b6b/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 [Ab-initio phonon calculation for BaBiIO2 / Cmcm (63) / materials id 551243](https://mdr.nims.go.jp/datasets/ac0422f4-7471-4b71-9e40-a366446354f3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.037444730000000, -6.979000195000000, 0.000000000000000 ] # a - [ 3.037444730000000, 6.979000195000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.853746169999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.602849270000000, 0.397150730000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.397150730000000, 0.602849270000000, 0.250000000000000 ] mass: 137.327000 - symbol: Bi # 3 coordinates: [ 0.070313070000000, 0.929686930000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.929686930000000, 0.070313070000000, 0.750000000000000 ] mass: 208.980400 - symbol: I # 5 coordinates: [ 0.252395010000000, 0.747604990000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.747604990000000, 0.252395010000000, 0.250000000000000 ] mass: 126.904470 - symbol: O # 7 coordinates: [ 0.775952340000000, 0.775952340000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.224047660000000, 0.224047660000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.224047660000000, 0.224047660000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.775952340000000, 0.775952340000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.164612048759814, -0.071643499932586, 0.000000000000000 ] # a* - [ 0.164612048759814, 0.071643499932586, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170830775875613 ] # c*unit_cell: lattice: - [ 6.074889460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.958000390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.853746170000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.397150730000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.102849270000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.897150730000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.602849270000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.429686930000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.000000000000000, 0.070313070000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.929686930000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.500000000000000, 0.570313070000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: I # 9 coordinates: [ 0.500000000000000, 0.247604990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.252395010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.747604990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.752395010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.775952340000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.724047660000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.724047660000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.775952340000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.275952340000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.224047660000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 19 coordinates: [ 0.224047660000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 20 coordinates: [ 0.275952340000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 12.149778919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.958000390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.561238509999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.397150730000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.397150730000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.397150730000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.397150730000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.397150730000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.397150730000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.102849270000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.102849270000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.102849270000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.102849270000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.102849270000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.102849270000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.897150730000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.897150730000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.897150730000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.897150730000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.897150730000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.897150730000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.602849270000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.602849270000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.602849270000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.602849270000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.602849270000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.602849270000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Bi # 25 coordinates: [ 0.250000000000000, 0.429686930000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.750000000000000, 0.429686930000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.250000000000000, 0.429686930000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.750000000000000, 0.429686930000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.250000000000000, 0.429686930000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.750000000000000, 0.429686930000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.070313070000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.070313070000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.000000000000000, 0.070313070000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 34 coordinates: [ 0.500000000000000, 0.070313070000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 35 coordinates: [ 0.000000000000000, 0.070313070000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 36 coordinates: [ 0.500000000000000, 0.070313070000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 37 coordinates: [ 0.000000000000000, 0.929686930000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 38 coordinates: [ 0.500000000000000, 0.929686930000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 39 coordinates: [ 0.000000000000000, 0.929686930000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 40 coordinates: [ 0.500000000000000, 0.929686930000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 41 coordinates: [ 0.000000000000000, 0.929686930000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 42 coordinates: [ 0.500000000000000, 0.929686930000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 43 coordinates: [ 0.250000000000000, 0.570313070000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 44 coordinates: [ 0.750000000000000, 0.570313070000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 45 coordinates: [ 0.250000000000000, 0.570313070000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 46 coordinates: [ 0.750000000000000, 0.570313070000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 47 coordinates: [ 0.250000000000000, 0.570313070000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 48 coordinates: [ 0.750000000000000, 0.570313070000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 31 - symbol: I # 49 coordinates: [ 0.250000000000000, 0.247604990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.750000000000000, 0.247604990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.250000000000000, 0.247604990000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.750000000000000, 0.247604990000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.250000000000000, 0.247604990000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.750000000000000, 0.247604990000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.252395010000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.252395010000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.252395010000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.252395010000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.252395010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.252395010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.747604990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.747604990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.747604990000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.747604990000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.000000000000000, 0.747604990000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 66 coordinates: [ 0.500000000000000, 0.747604990000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 67 coordinates: [ 0.250000000000000, 0.752395010000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 68 coordinates: [ 0.750000000000000, 0.752395010000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 69 coordinates: [ 0.250000000000000, 0.752395010000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 70 coordinates: [ 0.750000000000000, 0.752395010000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 71 coordinates: [ 0.250000000000000, 0.752395010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 72 coordinates: [ 0.750000000000000, 0.752395010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.387976170000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.887976170000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.387976170000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.887976170000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.387976170000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.887976170000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.362023830000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.862023830000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.362023830000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.862023830000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.362023830000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.862023830000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.362023830000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.862023830000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.362023830000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.862023830000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.362023830000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.862023830000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.387976170000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.887976170000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.387976170000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.887976170000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.387976170000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.887976170000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.137976170000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.637976170000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.137976170000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.637976170000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.137976170000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.637976170000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.112023830000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 104 coordinates: [ 0.612023830000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 105 coordinates: [ 0.112023830000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 106 coordinates: [ 0.612023830000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 107 coordinates: [ 0.112023830000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 108 coordinates: [ 0.612023830000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 109 coordinates: [ 0.112023830000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.612023830000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.112023830000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.612023830000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 113 coordinates: [ 0.112023830000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.612023830000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.137976170000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 116 coordinates: [ 0.637976170000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 117 coordinates: [ 0.137976170000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 118 coordinates: [ 0.637976170000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 119 coordinates: [ 0.137976170000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 120 coordinates: [ 0.637976170000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Ba) - [ 3.311452180000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.619833680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.577190670000000 ]- # 2 (Ba) - [ 3.311452180000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.619833680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.577190670000000 ]- # 3 (Bi) - [ 3.081762480000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.751839700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.228696460000000 ]- # 4 (Bi) - [ 3.081762480000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.751839700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.228696460000000 ]- # 5 (I) - [ -1.433740630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.423559860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453758530000000 ]- # 6 (I) - [ -1.433740630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.423559860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453758530000000 ]- # 7 (O) - [ -2.479737020000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.974056760000000, -0.365144500000000 ] - [ 0.000000000000000, -0.983902680000000, -3.176064300000000 ]- # 8 (O) - [ -2.479737020000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.974056760000001, -0.365144500000000 ] - [ 0.000000000000000, -0.983902680000000, -3.176064300000000 ]- # 9 (O) - 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