# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/212494f6-67b6-4790-955f-16806ed3e20c/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 Ag2PdCl4 / Cmce (64) / materials id 28557](https://mdr.nims.go.jp/datasets/cb7ed3ee-0f8d-42a8-b45d-9de8de4230f0) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.893469830000000, -4.008012110000000, 0.000000000000000 ] # a - [ 4.893469830000000, 4.008012110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.946571260000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.693659820000000, 0.306340180000000, 0.212087180000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.806340180000000, 0.193659820000000, 0.712087180000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.193659820000000, 0.806340180000000, 0.287912820000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.306340180000000, 0.693659820000000, 0.787912820000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.766063740000000, 0.766063740000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.733936260000000, 0.733936260000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.266063740000000, 0.266063740000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.233936260000000, 0.233936260000000, 0.500000000000000 ] mass: 35.453000 - symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Ag # 11 coordinates: [ 0.031940040000000, 0.468059960000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.468059960000000, 0.031940040000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 13 coordinates: [ 0.531940040000000, 0.968059960000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.968059960000000, 0.531940040000000, 0.750000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.102176986345086, -0.124750122074856, 0.000000000000000 ] # a* - [ 0.102176986345086, 0.124750122074856, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.125840436998736 ] # c*unit_cell: lattice: - [ 9.786939660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.016024220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.946571260000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.806340180000000, 0.212087180000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.693659820000000, 0.712087180000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.306340180000000, 0.287912820000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.193659820000000, 0.787912820000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.266063740000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.233936260000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.766063740000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.733936260000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.306340180000000, 0.212087180000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.193659820000000, 0.712087180000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.806340180000000, 0.287912820000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.693659820000000, 0.787912820000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 13 coordinates: [ 0.766063740000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 14 coordinates: [ 0.733936260000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 15 coordinates: [ 0.266063740000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.233936260000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Pd # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Ag # 21 coordinates: [ 0.750000000000000, 0.718059960000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.750000000000000, 0.281940040000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.250000000000000, 0.718059960000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.250000000000000, 0.281940040000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 24 - symbol: Ag # 25 coordinates: [ 0.250000000000000, 0.218059960000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 26 coordinates: [ 0.250000000000000, 0.781940040000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 27 coordinates: [ 0.750000000000000, 0.218059960000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 28 coordinates: [ 0.750000000000000, 0.781940040000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 24supercell: lattice: - [ 9.786939660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.032048440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.893142520000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.403170090000000, 0.106043590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.903170090000000, 0.106043590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.403170090000000, 0.606043590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.903170090000000, 0.606043590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.346829910000000, 0.356043590000000 ] mass: 35.453000 reduced_to: 5 - 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symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.096829910000000, 0.893956410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.596829910000000, 0.893956410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.266063740000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.266063740000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.266063740000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.266063740000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.233936260000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.233936260000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.233936260000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - 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symbol: Pd # 69 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 70 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 74 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 75 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 76 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 78 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 80 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Ag # 81 coordinates: [ 0.750000000000000, 0.359029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.750000000000000, 0.859029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.750000000000000, 0.359029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.750000000000000, 0.859029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.750000000000000, 0.140970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.750000000000000, 0.640970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.750000000000000, 0.140970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.750000000000000, 0.640970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 89 coordinates: [ 0.250000000000000, 0.359029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 90 coordinates: [ 0.250000000000000, 0.859029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 91 coordinates: [ 0.250000000000000, 0.359029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 92 coordinates: [ 0.250000000000000, 0.859029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 93 coordinates: [ 0.250000000000000, 0.140970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 94 coordinates: [ 0.250000000000000, 0.640970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 95 coordinates: [ 0.250000000000000, 0.140970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 96 coordinates: [ 0.250000000000000, 0.640970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 97 coordinates: [ 0.250000000000000, 0.109029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 98 coordinates: [ 0.250000000000000, 0.609029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 99 coordinates: [ 0.250000000000000, 0.109029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 100 coordinates: [ 0.250000000000000, 0.609029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 101 coordinates: [ 0.250000000000000, 0.390970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 102 coordinates: [ 0.250000000000000, 0.890970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 103 coordinates: [ 0.250000000000000, 0.390970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 104 coordinates: [ 0.250000000000000, 0.890970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 105 coordinates: [ 0.750000000000000, 0.109029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 106 coordinates: [ 0.750000000000000, 0.609029980000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 107 coordinates: [ 0.750000000000000, 0.109029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 108 coordinates: [ 0.750000000000000, 0.609029980000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 109 coordinates: [ 0.750000000000000, 0.390970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 110 coordinates: [ 0.750000000000000, 0.890970020000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 111 coordinates: [ 0.750000000000000, 0.390970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 93 - symbol: Ag # 112 coordinates: [ 0.750000000000000, 0.890970020000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 93born_effective_charge:- # 1 (Cl) - [ -0.566483640000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.769857090000000, 0.526216850000000 ] - [ -0.000000000000000, 0.372546280000000, -0.893871230000000 ]- # 2 (Cl) - [ -0.566483640000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.769857090000000, -0.526216850000000 ] - [ 0.000000000000000, -0.372546280000000, -0.893871230000000 ]- # 3 (Cl) - [ -0.566483640000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.769857090000000, -0.526216850000000 ] - [ 0.000000000000000, -0.372546280000000, -0.893871230000000 ]- # 4 (Cl) - [ -0.566483640000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.769857090000000, 0.526216850000000 ] - [ -0.000000000000000, 0.372546280000000, -0.893871230000000 ]- # 5 (Cl) - [ -1.067989940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.748062720000000, 0.292936670000000 ] - [ -0.000000000000000, 0.247377530000000, -0.720838180000000 ]- # 6 (Cl) - 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