# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63b7ffad-5820-41b1-9e1d-7dd45faa8018/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 CsHoO2 / P6_3/mmc (194) / materials id 754154](https://mdr.nims.go.jp/datasets/0bad5467-5573-4ba5-80fa-66ce8010099d) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.486179670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.743089830000000, 3.019120160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.485882790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582470440000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.917529560000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417529560000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.082470440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.286846948424778, 0.165611162215473, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.331222325381047, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074151615846870 ] # c*unit_cell: lattice: - [ 3.486179670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.743089830000000, 3.019120160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.485882790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582470440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.917529560000000 ] mass: 15.999400 reduced_to: 6 - 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symbol: O # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.082470440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.082470440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.082470440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.082470440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.082470440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.082470440000000 ] mass: 15.999400 reduced_to: 113born_effective_charge:- # 1 (Cs) - [ 1.104525360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.104525360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.001904790000000 ]- # 2 (Cs) - [ 1.104525360000000, 0.000000000000000, 0.000000000000000 ] - 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