# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fc8d6d4-cdb4-46c4-bd17-a8ff749ccd23/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 CsBiS2 / P2_1/c (14) / materials id 541378](https://mdr.nims.go.jp/datasets/ae17b7e4-d1d9-4f1e-a603-96c43dd0a954) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.860019280000000, 0.000000000000000, 0.074404530000000 ] # a - [ 0.000000000000000, 9.352566800000000, 0.000000000000000 ] # b - [ -1.590998910000000, 0.000000000000000, 7.168750570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.875451710000000, 0.567509560000000, 0.214335070000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.124548290000000, 0.067509560000000, 0.285664930000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.124548290000000, 0.432490440000000, 0.785664930000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.875451710000000, 0.932490440000000, 0.714335070000000 ] mass: 132.905452 - symbol: Bi # 5 coordinates: [ 0.420159740000000, 0.831759380000000, 0.856050390000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.579840260000000, 0.331759380000000, 0.643949610000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.579840260000000, 0.168240620000000, 0.143949610000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.420159740000000, 0.668240620000000, 0.356050390000000 ] mass: 208.980400 - symbol: S # 9 coordinates: [ 0.191659970000000, 0.747723530000000, 0.537699140000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.808340030000000, 0.247723530000000, 0.962300860000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.808340030000000, 0.252276470000000, 0.462300860000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.191659970000000, 0.752276470000000, 0.037699140000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.333057050000000, 0.097141170000000, 0.800465230000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.666942950000000, 0.597141170000000, 0.699534770000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.666942950000000, 0.902858830000000, 0.199534770000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.333057050000000, 0.402858830000000, 0.300465230000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.126959423941003, 0.000000000000000, 0.028176779639909 ] # a* - [ 0.000000000000000, 0.106922518853327, 0.000000000000000 ] # b* - [ -0.001317713062431, 0.000000000000000, 0.139201874888776 ] # c*unit_cell: lattice: - [ 7.860019280000000, 0.000000000000000, 0.074404530000000 ] # a - [ 0.000000000000000, 9.352566800000000, 0.000000000000000 ] # b - [ -1.590998910000000, 0.000000000000000, 7.168750570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.875451710000000, 0.567509560000000, 0.214335070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.124548290000000, 0.067509560000000, 0.285664930000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.124548290000000, 0.432490440000000, 0.785664930000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.875451710000000, 0.932490440000000, 0.714335070000000 ] mass: 132.905452 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.420159740000000, 0.831759380000000, 0.856050390000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.579840260000000, 0.331759380000000, 0.643949610000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.579840260000000, 0.168240620000000, 0.143949610000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.420159740000000, 0.668240620000000, 0.356050390000000 ] mass: 208.980400 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.191659970000000, 0.747723530000000, 0.537699140000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.808340030000000, 0.247723530000000, 0.962300860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.808340030000000, 0.252276470000000, 0.462300860000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.191659970000000, 0.752276470000000, 0.037699140000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.333057050000000, 0.097141170000000, 0.800465230000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.666942950000000, 0.597141170000000, 0.699534770000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.666942950000000, 0.902858830000000, 0.199534770000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.333057050000000, 0.402858830000000, 0.300465230000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 15.720038560000001, 0.000000000000000, 0.148809060000000 ] # a - [ 0.000000000000000, 18.705133600000000, 0.000000000000000 ] # b - [ -3.181997820000000, 0.000000000000000, 14.337501140000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.437725855000000, 0.283754780000000, 0.107167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.937725855000000, 0.283754780000000, 0.107167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.437725855000000, 0.783754780000000, 0.107167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.937725855000000, 0.783754780000000, 0.107167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.437725855000000, 0.283754780000000, 0.607167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.937725855000000, 0.283754780000000, 0.607167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.437725855000000, 0.783754780000000, 0.607167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.937725855000000, 0.783754780000000, 0.607167535000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.062274145000000, 0.033754780000000, 0.142832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.562274145000000, 0.033754780000000, 0.142832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.062274145000000, 0.533754780000000, 0.142832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.562274145000000, 0.533754780000000, 0.142832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.062274145000000, 0.033754780000000, 0.642832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.562274145000000, 0.033754780000000, 0.642832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.062274145000000, 0.533754780000000, 0.642832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.562274145000000, 0.533754780000000, 0.642832465000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.062274145000000, 0.216245220000000, 0.392832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.562274145000000, 0.216245220000000, 0.392832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.062274145000000, 0.716245220000000, 0.392832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.562274145000000, 0.716245220000000, 0.392832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.062274145000000, 0.216245220000000, 0.892832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.562274145000000, 0.216245220000000, 0.892832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.062274145000000, 0.716245220000000, 0.892832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.562274145000000, 0.716245220000000, 0.892832465000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.437725855000000, 0.466245220000000, 0.357167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.937725855000000, 0.466245220000000, 0.357167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.437725855000000, 0.966245220000000, 0.357167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.937725855000000, 0.966245220000000, 0.357167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.437725855000000, 0.466245220000000, 0.857167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.937725855000000, 0.466245220000000, 0.857167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.437725855000000, 0.966245220000000, 0.857167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.937725855000000, 0.966245220000000, 0.857167535000000 ] mass: 132.905452 reduced_to: 25 - symbol: Bi # 33 coordinates: [ 0.210079870000000, 0.415879690000000, 0.428025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.710079870000000, 0.415879690000000, 0.428025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.210079870000000, 0.915879690000000, 0.428025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.710079870000000, 0.915879690000000, 0.428025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.210079870000000, 0.415879690000000, 0.928025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 38 coordinates: [ 0.710079870000000, 0.415879690000000, 0.928025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 39 coordinates: [ 0.210079870000000, 0.915879690000000, 0.928025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 40 coordinates: [ 0.710079870000000, 0.915879690000000, 0.928025195000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 41 coordinates: [ 0.289920130000000, 0.165879690000000, 0.321974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.789920130000000, 0.165879690000000, 0.321974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.289920130000000, 0.665879690000000, 0.321974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 44 coordinates: [ 0.789920130000000, 0.665879690000000, 0.321974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 45 coordinates: [ 0.289920130000000, 0.165879690000000, 0.821974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 46 coordinates: [ 0.789920130000000, 0.165879690000000, 0.821974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 47 coordinates: [ 0.289920130000000, 0.665879690000000, 0.821974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 48 coordinates: [ 0.789920130000000, 0.665879690000000, 0.821974805000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 49 coordinates: [ 0.289920130000000, 0.084120310000000, 0.071974805000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 50 coordinates: [ 0.789920130000000, 0.084120310000000, 0.071974805000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 51 coordinates: [ 0.289920130000000, 0.584120310000000, 0.071974805000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 52 coordinates: [ 0.789920130000000, 0.584120310000000, 0.071974805000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 53 coordinates: [ 0.289920130000000, 0.084120310000000, 0.571974805000000 ] mass: 208.980400 reduced_to: 49 - 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symbol: S # 99 coordinates: [ 0.166528525000000, 0.548570585000000, 0.400232615000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.666528525000000, 0.548570585000000, 0.400232615000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.166528525000000, 0.048570585000000, 0.900232615000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.666528525000000, 0.048570585000000, 0.900232615000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.166528525000000, 0.548570585000000, 0.900232615000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.666528525000000, 0.548570585000000, 0.900232615000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.333471475000000, 0.298570585000000, 0.349767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.833471475000000, 0.298570585000000, 0.349767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.333471475000000, 0.798570585000000, 0.349767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.833471475000000, 0.798570585000000, 0.349767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.333471475000000, 0.298570585000000, 0.849767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.833471475000000, 0.298570585000000, 0.849767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.333471475000000, 0.798570585000000, 0.849767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.833471475000000, 0.798570585000000, 0.849767385000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.333471475000000, 0.451429415000000, 0.099767385000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.833471475000000, 0.451429415000000, 0.099767385000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.333471475000000, 0.951429415000000, 0.099767385000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.833471475000000, 0.951429415000000, 0.099767385000000 ] mass: 32.065000 reduced_to: 113 - 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