# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf092477-8e5d-46ac-a7be-3c49e616cc51/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 CsNiCl3 / P6_3/mmc (194) / materials id 22950](https://mdr.nims.go.jp/datasets/5f93fa5e-9c3e-4db8-88c2-aca9786ab71b) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.022038580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.511019290000000, 6.081263800000000, 0.000000000000000 ] # b - 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symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.142408787506263, 0.082219751756206, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164439503512411, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176515044379880 ] # c*unit_cell: lattice: - [ 7.022038580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.511019290000000, 6.081263800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.665239490000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.308183360000000, 0.154091680000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.154091680000000, 0.845908320000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.154091680000000, 0.308183360000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.845908320000000, 0.691816640000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 4 - 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