# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1bdb591c-2874-4bfe-b999-76a8f8e84264/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 NaAgF4 / I4/mcm (140) / materials id 7386](https://mdr.nims.go.jp/datasets/15c250a9-3fa1-48d6-b121-940fb14aacae) ## 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: Na # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.181001567904362, 0.095340250227809 ] # a* - [ 0.181001567904362, 0.000000000000000, 0.095340250227809 ] # b* - [ 0.181001567904362, 0.181001567904362, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.524814020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.524814020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.488749479999999 ] # c points: - symbol: F # 1 coordinates: [ 0.178324850000000, 0.678324850000000, 0.126943040000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: Na # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Ag # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 22supercell: lattice: - [ 11.049628040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.049628040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.488749479999999 ] # c points: - symbol: F # 1 coordinates: [ 0.089162425000000, 0.339162425000000, 0.126943040000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.589162425000000, 0.339162425000000, 0.126943040000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 57 coordinates: [ 0.410837575000000, 0.339162425000000, 0.626943040000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.910837575000000, 0.339162425000000, 0.626943040000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.410837575000000, 0.839162425000000, 0.626943040000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.910837575000000, 0.839162425000000, 0.626943040000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.160837575000000, 0.089162425000000, 0.873056960000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.660837575000000, 0.089162425000000, 0.873056960000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.160837575000000, 0.589162425000000, 0.873056960000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.660837575000000, 0.589162425000000, 0.873056960000000 ] mass: 18.998403 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Ag # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.825023240000000, -0.227420540000000, -0.347008710000000 ] - [ -0.227420540000000, -0.825023240000000, -0.347008710000000 ] - [ -0.303956630000000, -0.303956630000000, -0.840787180000000 ]- # 2 (F) - [ -0.825023240000000, -0.227420540000000, 0.347008710000000 ] - [ -0.227420540000000, -0.825023240000000, 0.347008710000000 ] - [ 0.303956630000000, 0.303956630000000, -0.840787180000000 ]- # 3 (F) - [ -0.825023240000000, -0.227420540000000, -0.347008710000000 ] - [ -0.227420540000000, -0.825023240000000, -0.347008710000000 ] - [ -0.303956630000000, -0.303956630000000, -0.840787180000000 ]- # 4 (F) - [ -0.825023240000000, 0.227420540000000, 0.347008710000000 ] - [ 0.227420540000000, -0.825023240000000, -0.347008710000000 ] - [ 0.303956630000000, -0.303956630000000, -0.840787180000000 ]- # 5 (F) - [ -0.825023240000000, -0.227420540000000, 0.347008710000000 ] - [ -0.227420540000000, -0.825023240000000, 0.347008710000000 ] - [ 0.303956630000000, 0.303956630000000, -0.840787180000000 ]- # 6 (F) - [ -0.825023240000000, 0.227420540000000, -0.347008710000000 ] - [ 0.227420540000000, -0.825023240000000, 0.347008710000000 ] - [ -0.303956630000000, 0.303956630000000, -0.840787180000000 ]- # 7 (F) - [ -0.825023240000000, 0.227420540000000, 0.347008710000000 ] - [ 0.227420540000000, -0.825023240000000, -0.347008710000000 ] - [ 0.303956630000000, -0.303956630000000, -0.840787180000000 ]- # 8 (F) - [ -0.825023240000000, 0.227420540000000, -0.347008710000000 ] - [ 0.227420540000000, -0.825023240000000, 0.347008710000000 ] - [ -0.303956630000000, 0.303956630000000, -0.840787180000000 ]- # 9 (Na) - [ 1.148100780000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.148100780000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.451105880000000 ]- # 10 (Na) - [ 1.148100780000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.148100780000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.451105880000000 ]- # 11 (Ag) - [ 2.151992170000000, 0.369485170000000, -0.000000000000000 ] - [ 0.369485170000000, 2.151992170000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.912042860000000 ]- # 12 (Ag) - [ 2.151992170000000, -0.369485170000000, -0.000000000000000 ] - [ -0.369485170000000, 2.151992170000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.912042860000000 ]dielectric_constant: - [ 2.705574310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.705574310000000, 0.000000000000000 ] - 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