# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/964601d6-f9e0-4573-ae11-d12a07c87b0c/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 K2Ho4Cu4S9 / Cm (8) / materials id 680679](https://mdr.nims.go.jp/datasets/9e848cfb-263a-4b70-b0e4-84157d2d5963) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cu # 9 coordinates: [ 0.752812360000000, 0.752812360000000, 0.769604200000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.571303950000000, 0.571303950000000, 0.462740350000000 ] mass: 63.546000 - symbol: S # 11 coordinates: [ 0.649508460000000, 0.649508460000000, 0.221573020000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.349087410000000, 0.349087410000000, 0.777614960000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.606852340000000, 0.606852340000000, 0.626037530000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.391711710000000, 0.391711710000000, 0.373175160000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.299056110000000, 0.299056110000000, 0.103278950000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.862321200000000, 0.862321200000000, 0.576454280000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.999317800000000, 0.999317800000000, 0.999585240000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.699577610000000, 0.699577610000000, 0.895931070000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.136237070000000, 0.136237070000000, 0.422752150000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.073927820664325, -0.257980065106429, 0.026463176415838 ] # a* - [ 0.073927820664325, 0.257980065106429, 0.026463176415838 ] # b* - [ -0.000048243489113, 0.000000000000000, 0.068262699801179 ] # c*unit_cell: lattice: - [ 13.523286270000000, 0.000000000000000, 0.009557350000000 ] # a - [ 0.000000000000000, 3.876268500000000, 0.000000000000000 ] # b - [ -5.242527930000000, 0.000000000000000, 14.645583680000000 ] # c points: - symbol: K # 1 coordinates: [ 0.528216850000000, 0.500000000000000, 0.769760290000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.470384180000000, 0.500000000000000, 0.229458310000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.028216850000000, 0.000000000000000, 0.769760290000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.970384180000000, 0.000000000000000, 0.229458310000000 ] mass: 39.098300 reduced_to: 2 - 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