# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bbfa596e-7f9a-4010-ad54-8e9b37fe8ab9/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 K2P2Pd / Cmcm (63) / materials id 7505](https://mdr.nims.go.jp/datasets/0ef7f90b-dc51-4852-9f05-0907516a1edd) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Pd # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 108 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 113 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 114 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 117 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 118 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 106.420000 reduced_to: 103born_effective_charge:- # 1 (P) - [ -0.900403060000000, -0.556442680000000, 0.000000000000000 ] - [ -1.486160520000000, -1.072197120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.197327680000000 ]- # 2 (P) - [ -0.900403060000000, 0.556442680000000, 0.000000000000000 ] - [ 1.486160520000000, -1.072197120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.197327680000000 ]- # 3 (P) - [ -0.900403060000000, -0.556442680000000, 0.000000000000000 ] - [ -1.486160520000000, -1.072197120000000, 0.000000000000000 ] - 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