# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/722cdd92-9ec2-4fc0-b722-3a104e12665d/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 CaPdF4 / I4/mcm (140) / materials id 8161](https://mdr.nims.go.jp/datasets/5a90ca4c-4255-48b2-bef9-1da039de38aa) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Pd # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.018456590000000, -0.147995970000000, -0.408411380000000 ] - [ -0.147995970000000, -1.018456590000000, -0.408411380000000 ] - [ -0.381565740000000, -0.381565740000000, -1.242140630000000 ]- # 2 (F) - [ -1.018456590000000, -0.147995970000000, 0.408411380000000 ] - [ -0.147995970000000, -1.018456590000000, 0.408411380000000 ] - [ 0.381565740000000, 0.381565740000000, -1.242140630000000 ]- # 3 (F) - [ -1.018456590000000, -0.147995970000000, -0.408411380000000 ] - [ -0.147995970000000, -1.018456590000000, -0.408411380000000 ] - [ -0.381565740000000, -0.381565740000000, -1.242140630000000 ]- # 4 (F) - [ -1.018456590000000, 0.147995970000000, -0.408411380000000 ] - [ 0.147995970000000, -1.018456590000000, 0.408411380000000 ] - [ -0.381565740000000, 0.381565740000000, -1.242140630000000 ]- # 5 (F) - [ -1.018456590000000, -0.147995970000000, 0.408411380000000 ] - [ -0.147995970000000, -1.018456590000000, 0.408411380000000 ] - [ 0.381565740000000, 0.381565740000000, -1.242140630000000 ]- # 6 (F) - [ -1.018456590000000, 0.147995970000000, 0.408411380000000 ] - [ 0.147995970000000, -1.018456590000000, -0.408411380000000 ] - [ 0.381565740000000, -0.381565740000000, -1.242140630000000 ]- # 7 (F) - [ -1.018456590000000, 0.147995970000000, -0.408411380000000 ] - [ 0.147995970000000, -1.018456590000000, 0.408411380000000 ] - [ -0.381565740000000, 0.381565740000000, -1.242140630000000 ]- # 8 (F) - [ -1.018456590000000, 0.147995970000000, 0.408411380000000 ] - [ 0.147995970000000, -1.018456590000000, -0.408411380000000 ] - [ 0.381565740000000, -0.381565740000000, -1.242140630000000 ]- # 9 (Ca) - [ 2.601958010000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.601958010000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.691238080000000 ]- # 10 (Ca) - [ 2.601958010000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.601958010000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.691238080000000 ]- # 11 (Pd) - [ 1.471868350000000, 0.729199900000000, 0.000000000000000 ] - [ 0.729199900000000, 1.471868350000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.277324450000000 ]- # 12 (Pd) - [ 1.471868350000000, -0.729199900000000, 0.000000000000000 ] - [ -0.729199900000000, 1.471868350000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.277324450000000 ]dielectric_constant: - [ 2.916501900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.916501900000000, 0.000000000000000 ] - 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