# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d94ce514-3e01-476d-9cd9-ad3474b58cd3/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 InCl / Cmcm (63) / materials id 571555](https://mdr.nims.go.jp/datasets/17dd051a-c5d0-40a0-8ad0-e55fae36e9cd) ## 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, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.111331550000000, -5.920759385000000, 0.000000000000000 ] # a - [ 2.111331550000000, 5.920759385000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.354547960000000 ] # c points: - symbol: In # 1 coordinates: [ 0.393352140000000, 0.606647860000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.606647860000000, 0.393352140000000, 0.250000000000000 ] mass: 114.818000 - symbol: Cl # 3 coordinates: [ 0.845423550000000, 0.154576450000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.154576450000000, 0.845423550000000, 0.750000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.236817377166556, -0.084448626854645, 0.000000000000000 ] # a* - [ 0.236817377166556, 0.084448626854645, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.229644961815968 ] # c*unit_cell: lattice: - [ 4.222663100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.841518770000000, 0.000000000000000 ] # b - 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[ 12.667989300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.683037540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.063643879999999 ] # c points: - symbol: In # 1 coordinates: [ 0.166666666666667, 0.053323930000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.500000000000000, 0.053323930000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 3 coordinates: [ 0.833333333333333, 0.053323930000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.166666666666667, 0.553323930000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.500000000000000, 0.553323930000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 6 coordinates: [ 0.833333333333333, 0.553323930000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 7 coordinates: [ 0.166666666666667, 0.053323930000000, 0.583333333333333 ] mass: 114.818000 reduced_to: 1 - 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