# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37a749ba-3057-4d54-b82e-1123976050ec/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 KAuF4 / I4/mcm (140) / materials id 5309](https://mdr.nims.go.jp/datasets/fe1ac63d-d4af-46c3-a9b1-e5a75a1af7ca) ## 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: - [ -3.033541170000000, 3.033541170000000, 5.712030295000000 ] # a - [ 3.033541170000000, -3.033541170000000, 5.712030295000000 ] # b - [ 3.033541170000000, 3.033541170000000, -5.712030295000000 ] # c points: - symbol: F # 1 coordinates: [ 0.779580210000000, 0.279580210000000, 0.821894060000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.542313850000000, 0.042313850000000, 0.821894060000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.220419790000000, 0.720419790000000, 0.178105940000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.720419790000000, 0.542313850000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.457686150000000, 0.957686150000000, 0.178105940000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.957686150000000, 0.779580210000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.279580210000000, 0.457686150000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.042313850000000, 0.220419790000000, 0.500000000000000 ] mass: 18.998403 - 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: Au # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.164823871501965, 0.087534549744541 ] # a* - [ 0.164823871501965, 0.000000000000000, 0.087534549744541 ] # b* - [ 0.164823871501965, 0.164823871501965, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.067082340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.067082340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.424060590000000 ] # c points: - symbol: F # 1 coordinates: [ 0.160947030000000, 0.660947030000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.660947030000000, 0.160947030000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.339052970000000, 0.839052970000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.160947030000000, 0.339052970000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.839052970000000, 0.339052970000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.660947030000000, 0.839052970000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.339052970000000, 0.160947030000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.839052970000000, 0.660947030000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.660947030000000, 0.160947030000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.160947030000000, 0.660947030000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.839052970000000, 0.339052970000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.660947030000000, 0.839052970000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.339052970000000, 0.839052970000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.160947030000000, 0.339052970000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.839052970000000, 0.660947030000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.339052970000000, 0.160947030000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 8 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 18 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 22supercell: lattice: - [ 12.134164680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.134164680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.424060590000000 ] # c points: - symbol: F # 1 coordinates: [ 0.080473515000000, 0.330473515000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.580473515000000, 0.330473515000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.080473515000000, 0.830473515000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.580473515000000, 0.830473515000000, 0.118633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.330473515000000, 0.080473515000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.830473515000000, 0.080473515000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.330473515000000, 0.580473515000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.830473515000000, 0.580473515000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.169526485000000, 0.419526485000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.669526485000000, 0.419526485000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.169526485000000, 0.919526485000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 9 - 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symbol: F # 30 coordinates: [ 0.919526485000000, 0.330473515000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.419526485000000, 0.830473515000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.919526485000000, 0.830473515000000, 0.381366820000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.330473515000000, 0.080473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 34 coordinates: [ 0.830473515000000, 0.080473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 35 coordinates: [ 0.330473515000000, 0.580473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 36 coordinates: [ 0.830473515000000, 0.580473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 37 coordinates: [ 0.080473515000000, 0.330473515000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 38 coordinates: [ 0.580473515000000, 0.330473515000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 48 coordinates: [ 0.830473515000000, 0.919526485000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.169526485000000, 0.419526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.669526485000000, 0.419526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.169526485000000, 0.919526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.669526485000000, 0.919526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.080473515000000, 0.169526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.580473515000000, 0.169526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.080473515000000, 0.669526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.580473515000000, 0.669526485000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.419526485000000, 0.330473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.919526485000000, 0.330473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.419526485000000, 0.830473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.919526485000000, 0.830473515000000, 0.618633180000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.169526485000000, 0.080473515000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.669526485000000, 0.080473515000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.169526485000000, 0.580473515000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.669526485000000, 0.580473515000000, 0.881366820000000 ] mass: 18.998403 reduced_to: 29 - symbol: K # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - 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: Au # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.759198100000000, -0.265388960000000, -0.395501070000000 ] - [ -0.265388960000000, -0.759198100000000, -0.395501070000000 ] - [ -0.363215030000000, -0.363215030000000, -0.925912520000000 ]- # 2 (F) - [ -0.759198100000000, -0.265388960000000, 0.395501070000000 ] - [ -0.265388960000000, -0.759198100000000, 0.395501070000000 ] - [ 0.363215030000000, 0.363215030000000, -0.925912520000000 ]- # 3 (F) - [ -0.759198100000000, -0.265388960000000, -0.395501070000000 ] - [ -0.265388960000000, -0.759198100000000, -0.395501070000000 ] - [ -0.363215030000000, -0.363215030000000, -0.925912520000000 ]- # 4 (F) - [ -0.759198100000000, 0.265388960000000, 0.395501070000000 ] - [ 0.265388960000000, -0.759198100000000, -0.395501070000000 ] - [ 0.363215030000000, -0.363215030000000, -0.925912520000000 ]- # 5 (F) - [ -0.759198100000000, -0.265388960000000, 0.395501070000000 ] - [ -0.265388960000000, -0.759198100000000, 0.395501070000000 ] - [ 0.363215030000000, 0.363215030000000, -0.925912520000000 ]- # 6 (F) - [ -0.759198100000000, 0.265388960000000, -0.395501070000000 ] - [ 0.265388960000000, -0.759198100000000, 0.395501070000000 ] - [ -0.363215030000000, 0.363215030000000, -0.925912520000000 ]- # 7 (F) - [ -0.759198100000000, 0.265388960000000, 0.395501070000000 ] - [ 0.265388960000000, -0.759198100000000, -0.395501070000000 ] - [ 0.363215030000000, -0.363215030000000, -0.925912520000000 ]- # 8 (F) - [ -0.759198100000000, 0.265388960000000, -0.395501070000000 ] - [ 0.265388960000000, -0.759198100000000, 0.395501070000000 ] - [ -0.363215030000000, 0.363215030000000, -0.925912520000000 ]- # 9 (K) - [ 1.228012310000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.228012310000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.441065850000000 ]- # 10 (K) - [ 1.228012310000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.228012310000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.441065850000000 ]- # 11 (Au) - [ 1.808780110000000, 0.786550810000000, -0.000000000000000 ] - [ 0.786550810000000, 1.808780110000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.262584230000000 ]- # 12 (Au) - [ 1.808780110000000, -0.786550810000000, -0.000000000000000 ] - [ -0.786550810000000, 1.808780110000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.262584230000000 ]dielectric_constant: - [ 2.276259510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.276259510000000, 0.000000000000000 ] - 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