# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f7b426d-eb2c-40c4-b545-7af0b13a8921/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 KAgF4 / I4/mcm (140) / materials id 7387](https://mdr.nims.go.jp/datasets/101628e1-e79a-4e56-b198-0ba020d960d3) ## 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: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 - 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, 0.169510914886632, 0.085971252165837 ] # a* - [ 0.169510914886632, 0.000000000000000, 0.085971252165837 ] # b* - [ 0.169510914886632, 0.169510914886632, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.899325130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.899325130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.631795220000001 ] # c points: - symbol: F # 1 coordinates: [ 0.834636300000000, 0.334636300000000, 0.114829000000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: K # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: Ag # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.780115490000000, -0.191465890000000, 0.373604110000000 ] - [ -0.191465890000000, -0.780115490000000, 0.373604110000000 ] - [ 0.327537470000000, 0.327537470000000, -0.883443810000000 ]- # 2 (F) - [ -0.780115490000000, -0.191465890000000, -0.373604110000000 ] - [ -0.191465890000000, -0.780115490000000, -0.373604110000000 ] - [ -0.327537470000000, -0.327537470000000, -0.883443810000000 ]- # 3 (F) - [ -0.780115490000000, -0.191465890000000, 0.373604110000000 ] - [ -0.191465890000000, -0.780115490000000, 0.373604110000000 ] - [ 0.327537470000000, 0.327537470000000, -0.883443810000000 ]- # 4 (F) - [ -0.780115490000000, 0.191465890000000, -0.373604110000000 ] - [ 0.191465890000000, -0.780115490000000, 0.373604110000000 ] - [ -0.327537470000000, 0.327537470000000, -0.883443810000000 ]- # 5 (F) - [ -0.780115490000000, -0.191465890000000, -0.373604110000000 ] - [ -0.191465890000000, -0.780115490000000, -0.373604110000000 ] - [ -0.327537470000000, -0.327537470000000, -0.883443810000000 ]- # 6 (F) - [ -0.780115490000000, 0.191465890000000, 0.373604110000000 ] - [ 0.191465890000000, -0.780115490000000, -0.373604110000000 ] - [ 0.327537470000000, -0.327537470000000, -0.883443810000000 ]- # 7 (F) - [ -0.780115490000000, 0.191465890000000, -0.373604110000000 ] - [ 0.191465890000000, -0.780115490000000, 0.373604110000000 ] - [ -0.327537470000000, 0.327537470000000, -0.883443810000000 ]- # 8 (F) - [ -0.780115490000000, 0.191465890000000, 0.373604110000000 ] - [ 0.191465890000000, -0.780115490000000, -0.373604110000000 ] - [ 0.327537470000000, -0.327537470000000, -0.883443810000000 ]- # 9 (K) - [ 1.205390150000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.205390150000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.541141930000000 ]- # 10 (K) - [ 1.205390150000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.205390150000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.541141930000000 ]- # 11 (Ag) - [ 1.915071810000000, 0.468654910000000, -0.000000000000000 ] - [ 0.468654910000000, 1.915071810000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.992633320000000 ]- # 12 (Ag) - [ 1.915071810000000, -0.468654910000000, -0.000000000000000 ] - [ -0.468654910000000, 1.915071810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.992633320000000 ]dielectric_constant: - [ 2.359584190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.359584190000000, 0.000000000000000 ] - 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