# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49a5cd5c-8a4c-4679-a7c5-fc69267c5d6a/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 AgBiSCl2 / Cmcm (63) / materials id 556094](https://mdr.nims.go.jp/datasets/7ec6c7cc-bbed-48d9-acca-b041ccb31db2) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.987025105000000, -6.758480130000000, 0.000000000000000 ] # a - [ 1.987025105000000, 6.758480130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.614807460000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Bi # 3 coordinates: [ 0.714175690000000, 0.285824310000000, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.285824310000000, 0.714175690000000, 0.250000000000000 ] mass: 208.980400 - symbol: S # 5 coordinates: [ 0.080656660000000, 0.919343340000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.919343340000000, 0.080656660000000, 0.250000000000000 ] mass: 32.065000 - symbol: Cl # 7 coordinates: [ 0.342432520000000, 0.657567480000000, 0.563643620000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.657567480000000, 0.342432520000000, 0.436356380000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.657567480000000, 0.342432520000000, 0.063643620000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.342432520000000, 0.657567480000000, 0.936356380000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.251632452323747, -0.073981130429098, 0.000000000000000 ] # a* - [ 0.251632452323747, 0.073981130429098, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116079204862461 ] # c*unit_cell: lattice: - [ 3.974050210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.516960259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.614807460000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.000000000000000, 0.285824310000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.214175690000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.500000000000000, 0.785824310000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.714175690000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: S # 9 coordinates: [ 0.500000000000000, 0.419343340000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.080656660000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.919343340000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.580656660000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.157567480000000, 0.563643620000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.342432520000000, 0.436356380000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.342432520000000, 0.063643620000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.157567480000000, 0.936356380000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.657567480000000, 0.563643620000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.842432520000000, 0.436356380000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.842432520000000, 0.063643620000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.657567480000000, 0.936356380000000 ] mass: 35.453000 reduced_to: 16supercell: lattice: - [ 11.922150630000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.516960259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.229614920000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 21 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.285824310000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.333333333333333, 0.285824310000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.666666666666667, 0.285824310000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.000000000000000, 0.285824310000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.333333333333333, 0.285824310000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.666666666666667, 0.285824310000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.166666666666667, 0.214175690000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.214175690000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.833333333333333, 0.214175690000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 34 coordinates: [ 0.166666666666667, 0.214175690000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 35 coordinates: [ 0.500000000000000, 0.214175690000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 36 coordinates: [ 0.833333333333333, 0.214175690000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 37 coordinates: [ 0.166666666666667, 0.785824310000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 38 coordinates: [ 0.500000000000000, 0.785824310000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 39 coordinates: [ 0.833333333333333, 0.785824310000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 40 coordinates: [ 0.166666666666667, 0.785824310000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 41 coordinates: [ 0.500000000000000, 0.785824310000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 42 coordinates: [ 0.833333333333333, 0.785824310000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 43 coordinates: [ 0.000000000000000, 0.714175690000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 44 coordinates: [ 0.333333333333333, 0.714175690000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 45 coordinates: [ 0.666666666666667, 0.714175690000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 46 coordinates: [ 0.000000000000000, 0.714175690000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 47 coordinates: [ 0.333333333333333, 0.714175690000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 48 coordinates: [ 0.666666666666667, 0.714175690000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.166666666666667, 0.419343340000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.419343340000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.833333333333333, 0.419343340000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.166666666666667, 0.419343340000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.500000000000000, 0.419343340000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.833333333333333, 0.419343340000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.080656660000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333333333333, 0.080656660000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.666666666666667, 0.080656660000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.080656660000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.333333333333333, 0.080656660000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.666666666666667, 0.080656660000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.919343340000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 62 coordinates: [ 0.333333333333333, 0.919343340000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 63 coordinates: [ 0.666666666666667, 0.919343340000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.919343340000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 65 coordinates: [ 0.333333333333333, 0.919343340000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 66 coordinates: [ 0.666666666666667, 0.919343340000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 67 coordinates: [ 0.166666666666667, 0.580656660000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.580656660000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.833333333333333, 0.580656660000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.166666666666667, 0.580656660000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 71 coordinates: [ 0.500000000000000, 0.580656660000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.833333333333333, 0.580656660000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: Cl # 73 coordinates: [ 0.166666666666667, 0.157567480000000, 0.281821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.500000000000000, 0.157567480000000, 0.281821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.833333333333333, 0.157567480000000, 0.281821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.166666666666667, 0.157567480000000, 0.781821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.500000000000000, 0.157567480000000, 0.781821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.833333333333333, 0.157567480000000, 0.781821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.342432520000000, 0.218178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.333333333333333, 0.342432520000000, 0.218178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 81 coordinates: [ 0.666666666666667, 0.342432520000000, 0.218178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 82 coordinates: [ 0.000000000000000, 0.342432520000000, 0.718178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 83 coordinates: [ 0.333333333333333, 0.342432520000000, 0.718178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 84 coordinates: [ 0.666666666666667, 0.342432520000000, 0.718178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 85 coordinates: [ 0.000000000000000, 0.342432520000000, 0.031821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.333333333333333, 0.342432520000000, 0.031821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.666666666666667, 0.342432520000000, 0.031821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.000000000000000, 0.342432520000000, 0.531821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.333333333333333, 0.342432520000000, 0.531821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.666666666666667, 0.342432520000000, 0.531821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.166666666666667, 0.157567480000000, 0.468178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.500000000000000, 0.157567480000000, 0.468178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.833333333333333, 0.157567480000000, 0.468178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.166666666666667, 0.157567480000000, 0.968178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.500000000000000, 0.157567480000000, 0.968178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.833333333333333, 0.157567480000000, 0.968178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 97 coordinates: [ 0.000000000000000, 0.657567480000000, 0.281821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 98 coordinates: [ 0.333333333333333, 0.657567480000000, 0.281821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 99 coordinates: [ 0.666666666666667, 0.657567480000000, 0.281821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 100 coordinates: [ 0.000000000000000, 0.657567480000000, 0.781821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 101 coordinates: [ 0.333333333333333, 0.657567480000000, 0.781821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 102 coordinates: [ 0.666666666666667, 0.657567480000000, 0.781821810000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 103 coordinates: [ 0.166666666666667, 0.842432520000000, 0.218178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 104 coordinates: [ 0.500000000000000, 0.842432520000000, 0.218178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 105 coordinates: [ 0.833333333333333, 0.842432520000000, 0.218178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 106 coordinates: [ 0.166666666666667, 0.842432520000000, 0.718178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 107 coordinates: [ 0.500000000000000, 0.842432520000000, 0.718178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 108 coordinates: [ 0.833333333333333, 0.842432520000000, 0.718178190000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 109 coordinates: [ 0.166666666666667, 0.842432520000000, 0.031821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 110 coordinates: [ 0.500000000000000, 0.842432520000000, 0.031821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 111 coordinates: [ 0.833333333333333, 0.842432520000000, 0.031821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 112 coordinates: [ 0.166666666666667, 0.842432520000000, 0.531821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 113 coordinates: [ 0.500000000000000, 0.842432520000000, 0.531821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 114 coordinates: [ 0.833333333333333, 0.842432520000000, 0.531821810000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 115 coordinates: [ 0.000000000000000, 0.657567480000000, 0.468178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 116 coordinates: [ 0.333333333333333, 0.657567480000000, 0.468178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 117 coordinates: [ 0.666666666666667, 0.657567480000000, 0.468178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 118 coordinates: [ 0.000000000000000, 0.657567480000000, 0.968178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 119 coordinates: [ 0.333333333333333, 0.657567480000000, 0.968178190000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 120 coordinates: [ 0.666666666666667, 0.657567480000000, 0.968178190000000 ] mass: 35.453000 reduced_to: 91born_effective_charge:- # 1 (Ag) - [ 1.096165830000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.381821710000000, 0.183351800000000 ] - [ 0.000000000000000, -0.155409930000000, 0.793643200000000 ]- # 2 (Ag) - [ 1.096165830000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.381821710000000, -0.183351800000000 ] - [ -0.000000000000000, 0.155409930000000, 0.793643200000000 ]- # 3 (Bi) - [ 5.986192420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.029158860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.582960780000000 ]- # 4 (Bi) - [ 5.986192420000000, 0.000000000000001, 0.000000000000000 ] - [ 0.000000000000000, 3.029158860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.582960780000000 ]- # 5 (S) - [ -3.307581890000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.453728050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.412511120000000 ]- # 6 (S) - [ -3.307581890000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.453728050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.412511120000000 ]- # 7 (Cl) - [ -1.887388180000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.478626260000000, -0.423566630000000 ] - [ 0.000000000000000, -0.282453840000000, -2.982046430000000 ]- # 8 (Cl) - [ -1.887388180000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.478626260000000, -0.423566630000000 ] - 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