# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bf64765-d8ad-411a-b08c-752510b83e6b/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 AgAuF4 / I4/mcm (140) / materials id 16060](https://mdr.nims.go.jp/datasets/5d32c3c3-b890-4378-9ac1-c72631c69ae0) ## 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: - [ -2.845113170000000, 2.845113170000000, 5.352473105000000 ] # a - [ 2.845113170000000, -2.845113170000000, 5.352473105000000 ] # b - [ 2.845113170000000, 2.845113170000000, -5.352473105000000 ] # c points: - symbol: F # 1 coordinates: [ 0.698366860000000, 0.543692080000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.956307920000000, 0.801633140000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.301633140000000, 0.456307920000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.456307920000000, 0.956307920000000, 0.154674780000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.043692080000000, 0.198366860000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.198366860000000, 0.698366860000000, 0.154674780000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.543692080000000, 0.043692080000000, 0.845325220000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.801633140000000, 0.301633140000000, 0.845325220000000 ] mass: 18.998403 - symbol: Ag # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.175739933747521, 0.093414761773007 ] # a* - [ 0.175739933747521, 0.000000000000000, 0.093414761773007 ] # b* - [ 0.175739933747521, 0.175739933747521, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.690226340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690226340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.704946209999999 ] # c points: - symbol: F # 1 coordinates: [ 0.172662610000000, 0.327337390000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.672662610000000, 0.827337390000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.327337390000000, 0.172662610000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.827337390000000, 0.327337390000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.827337390000000, 0.672662610000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.327337390000000, 0.827337390000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.672662610000000, 0.172662610000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.172662610000000, 0.672662610000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.672662610000000, 0.827337390000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.172662610000000, 0.327337390000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.827337390000000, 0.672662610000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.327337390000000, 0.827337390000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.327337390000000, 0.172662610000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.827337390000000, 0.327337390000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.172662610000000, 0.672662610000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.672662610000000, 0.172662610000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 8 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 22supercell: lattice: - [ 11.380452679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.380452679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.704946209999999 ] # c points: - symbol: F # 1 coordinates: [ 0.086331305000000, 0.163668695000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.586331305000000, 0.163668695000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.086331305000000, 0.663668695000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.586331305000000, 0.663668695000000, 0.371029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.336331305000000, 0.413668695000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.836331305000000, 0.413668695000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.336331305000000, 0.913668695000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.836331305000000, 0.913668695000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.163668695000000, 0.086331305000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.663668695000000, 0.086331305000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.163668695000000, 0.586331305000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 9 - 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symbol: F # 30 coordinates: [ 0.586331305000000, 0.336331305000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.086331305000000, 0.836331305000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.586331305000000, 0.836331305000000, 0.128970530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.336331305000000, 0.413668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 34 coordinates: [ 0.836331305000000, 0.413668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 35 coordinates: [ 0.336331305000000, 0.913668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 36 coordinates: [ 0.836331305000000, 0.913668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 37 coordinates: [ 0.086331305000000, 0.163668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 38 coordinates: [ 0.586331305000000, 0.163668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 39 coordinates: [ 0.086331305000000, 0.663668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 40 coordinates: [ 0.586331305000000, 0.663668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 41 coordinates: [ 0.413668695000000, 0.336331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 42 coordinates: [ 0.913668695000000, 0.336331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 43 coordinates: [ 0.413668695000000, 0.836331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 44 coordinates: [ 0.913668695000000, 0.836331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 45 coordinates: [ 0.163668695000000, 0.413668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 46 coordinates: [ 0.663668695000000, 0.413668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 47 coordinates: [ 0.163668695000000, 0.913668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 48 coordinates: [ 0.663668695000000, 0.913668695000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.163668695000000, 0.086331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.663668695000000, 0.086331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.163668695000000, 0.586331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.663668695000000, 0.586331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.413668695000000, 0.163668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.913668695000000, 0.163668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.413668695000000, 0.663668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.913668695000000, 0.663668695000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.086331305000000, 0.336331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.586331305000000, 0.336331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.086331305000000, 0.836331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.586331305000000, 0.836331305000000, 0.871029470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.336331305000000, 0.086331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.836331305000000, 0.086331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.336331305000000, 0.586331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.836331305000000, 0.586331305000000, 0.628970530000000 ] mass: 18.998403 reduced_to: 29 - symbol: Ag # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.727540250000000, 0.437785800000000, 0.391881330000000 ] - [ 0.437785800000000, -0.727540250000000, -0.391881330000000 ] - [ 0.518671480000000, -0.518671480000000, -1.015875890000000 ]- # 2 (F) - [ -0.727540250000000, 0.437785800000000, -0.391881330000000 ] - [ 0.437785800000000, -0.727540250000000, 0.391881330000000 ] - [ -0.518671480000000, 0.518671480000000, -1.015875890000000 ]- # 3 (F) - [ -0.727540250000000, 0.437785800000000, 0.391881330000000 ] - [ 0.437785800000000, -0.727540250000000, -0.391881330000000 ] - [ 0.518671480000000, -0.518671480000000, -1.015875890000000 ]- # 4 (F) - [ -0.727540250000000, -0.437785800000000, 0.391881330000000 ] - [ -0.437785800000000, -0.727540250000000, 0.391881330000000 ] - [ 0.518671480000000, 0.518671480000000, -1.015875890000000 ]- # 5 (F) - [ -0.727540250000000, 0.437785800000000, -0.391881330000000 ] - [ 0.437785800000000, -0.727540250000000, 0.391881330000000 ] - [ -0.518671480000000, 0.518671480000000, -1.015875890000000 ]- # 6 (F) - [ -0.727540250000000, -0.437785800000000, -0.391881330000000 ] - [ -0.437785800000000, -0.727540250000000, -0.391881330000000 ] - [ -0.518671480000000, -0.518671480000000, -1.015875890000000 ]- # 7 (F) - [ -0.727540250000000, -0.437785800000000, 0.391881330000000 ] - [ -0.437785800000000, -0.727540250000000, 0.391881330000000 ] - [ 0.518671480000000, 0.518671480000000, -1.015875890000000 ]- # 8 (F) - [ -0.727540250000000, -0.437785800000000, -0.391881330000000 ] - [ -0.437785800000000, -0.727540250000000, -0.391881330000000 ] - [ -0.518671480000000, -0.518671480000000, -1.015875890000000 ]- # 9 (Ag) - [ 1.070061160000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.070061160000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.460635070000000 ]- # 10 (Ag) - [ 1.070061160000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.070061160000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.460635070000000 ]- # 11 (Au) - [ 1.840099830000000, -1.215519430000000, 0.000000000000000 ] - [ -1.215519430000000, 1.840099830000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.602868490000000 ]- # 12 (Au) - [ 1.840099830000000, 1.215519430000000, 0.000000000000000 ] - [ 1.215519430000000, 1.840099830000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.602868490000000 ]dielectric_constant: - [ 4.705874710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.705874710000000, 0.000000000000000 ] - 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