# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dedb8d65-cbe7-4a34-a7ee-1ec36ce34ea2/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 / Pnma (62) / materials id 23526](https://mdr.nims.go.jp/datasets/33eca702-4e1b-4ae9-8797-75be789353df) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.875707530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.682777620000000, 0.000000000000000 ] # b - 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symbol: K # 84 coordinates: [ 0.680675710000000, 0.625000000000000, 0.829915845000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.319324290000000, 0.375000000000000, 0.170084155000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.319324290000000, 0.875000000000000, 0.170084155000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.319324290000000, 0.375000000000000, 0.670084155000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.319324290000000, 0.875000000000000, 0.670084155000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.819324290000000, 0.375000000000000, 0.079915845000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.819324290000000, 0.875000000000000, 0.079915845000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.819324290000000, 0.375000000000000, 0.579915845000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.819324290000000, 0.875000000000000, 0.579915845000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.180675710000000, 0.125000000000000, 0.420084155000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.180675710000000, 0.625000000000000, 0.420084155000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 95 coordinates: [ 0.180675710000000, 0.125000000000000, 0.920084155000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 96 coordinates: [ 0.180675710000000, 0.625000000000000, 0.920084155000000 ] mass: 39.098300 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.544978840000000, 0.000000000000000, -0.490584550000000 ] - [ 0.000000000000000, -0.695806260000000, 0.000000000000000 ] - [ -0.478529200000000, 0.000000000000000, -0.919991010000000 ]- # 2 (O) - [ -1.544978840000000, 0.000000000000000, -0.490584550000000 ] - [ 0.000000000000000, -0.695806260000000, 0.000000000000000 ] - [ -0.478529200000000, 0.000000000000000, -0.919991010000000 ]- # 3 (O) - [ -1.544978840000000, 0.000000000000000, 0.490584550000000 ] - [ 0.000000000000000, -0.695806260000000, 0.000000000000000 ] - [ 0.478529200000000, 0.000000000000000, -0.919991010000000 ]- # 4 (O) - [ -1.544978840000000, 0.000000000000000, 0.490584550000000 ] - [ 0.000000000000000, -0.695806260000000, 0.000000000000000 ] - [ 0.478529200000000, 0.000000000000000, -0.919991010000000 ]- # 5 (O) - [ -0.762353920000000, -0.052643550000000, -0.081670880000000 ] - [ -0.046929710000000, -1.509820720000000, -0.525562150000000 ] - [ -0.029289920000000, -0.490676340000000, -1.105066300000000 ]- # 6 (O) - [ -0.762353920000000, 0.052643550000000, -0.081670880000000 ] - [ 0.046929710000000, -1.509820720000000, 0.525562150000000 ] - [ -0.029289920000000, 0.490676340000000, -1.105066300000000 ]- # 7 (O) - [ -0.762353920000000, -0.052643550000000, 0.081670880000000 ] - [ -0.046929710000000, -1.509820720000000, 0.525562150000000 ] - [ 0.029289920000000, 0.490676340000000, -1.105066300000000 ]- # 8 (O) - [ -0.762353920000000, 0.052643550000000, 0.081670880000000 ] - [ 0.046929710000000, -1.509820720000000, -0.525562150000000 ] - 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