# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eaad95cc-6228-4ff8-80b0-0a31bba1c2d0/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 KClO4 / F-43m (216) / materials id 546633](https://mdr.nims.go.jp/datasets/f07d8bfe-5764-41a1-84e1-c8008972e1a5) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.744567865000000, 3.744567865000000 ] # a - [ 3.744567865000000, 0.000000000000000, 3.744567865000000 ] # b - [ 3.744567865000000, 3.744567865000000, 0.000000000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.387639000000000, 0.837083000000000, 0.387639000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.387639000000000, 0.387639000000000, 0.387639000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.837083000000000, 0.387639000000000, 0.387639000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.387639000000000, 0.387639000000000, 0.837083000000000 ] mass: 15.999400 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.133526756097396, 0.133526756097396, 0.133526756097396 ] # a* - [ 0.133526756097396, -0.133526756097396, 0.133526756097396 ] # b* - [ 0.133526756097396, 0.133526756097396, -0.133526756097396 ] # c*unit_cell: lattice: - [ 7.489135730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.489135730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.489135730000000 ] # c points: - symbol: O # 1 coordinates: [ 0.112361000000000, 0.387639000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.387639000000000, 0.387639000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.387639000000000, 0.112361000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.112361000000000, 0.112361000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.112361000000000, 0.887639000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.387639000000000, 0.887639000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.387639000000000, 0.612361000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.112361000000000, 0.612361000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.612361000000000, 0.387639000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.887639000000000, 0.387639000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.887639000000000, 0.112361000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.612361000000000, 0.112361000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.612361000000000, 0.887639000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.887639000000000, 0.887639000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.887639000000000, 0.612361000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.612361000000000, 0.612361000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21supercell: lattice: - [ 7.489135730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.489135730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.489135730000000 ] # c points: - symbol: O # 1 coordinates: [ 0.112361000000000, 0.387639000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.387639000000000, 0.387639000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.387639000000000, 0.112361000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.112361000000000, 0.112361000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.112361000000000, 0.887639000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.387639000000000, 0.887639000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.387639000000000, 0.612361000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.112361000000000, 0.612361000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.612361000000000, 0.387639000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.887639000000000, 0.387639000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.887639000000000, 0.112361000000000, 0.612361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.612361000000000, 0.112361000000000, 0.887639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.612361000000000, 0.887639000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.887639000000000, 0.887639000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.887639000000000, 0.612361000000000, 0.112361000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.612361000000000, 0.612361000000000, 0.387639000000000 ] mass: 15.999400 reduced_to: 4 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21born_effective_charge:- # 1 (O) - 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