# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5ec7c18-5163-4c4a-ad6c-0717cd168864/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 Pr3Si2S8I / C2/c (15) / materials id 558259](https://mdr.nims.go.jp/datasets/8a62e1bc-4597-4dff-93b1-a2450894ca7a) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.063360206830508, -0.128251633891829, 0.008806088840561 ] # a* - [ 0.063360206830508, 0.128251633891829, 0.008806088840561 ] # b* - [ -0.000162996932267, -0.000000000000000, 0.093640140733874 ] # c*unit_cell: lattice: - [ 15.778959410000001, 0.000000000000000, 0.027466020000000 ] # a - [ 0.000000000000000, 7.797171620000000, 0.000000000000000 ] # b - [ -1.483881990000000, 0.000000000000000, 10.676597920000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.198522870000000, 0.878082670000000, 0.681483130000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.000000000000000, 0.402757140000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.301477130000000, 0.621917330000000, 0.318516870000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.301477130000000, 0.378082670000000, 0.818516870000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.198522870000000, 0.121917330000000, 0.181483130000000 ] mass: 140.907650 reduced_to: 5 - 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