# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b81aaddd-9f84-4d30-966d-a38202dd6dde/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 LiAgF4 / Pbcn (60) / materials id 752460](https://mdr.nims.go.jp/datasets/9bfe7e9c-b697-41e3-8613-93020fbd5a5b) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.726659849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.126847730000000, 0.000000000000000 ] # b - 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symbol: Li # 3 coordinates: [ 0.666666666666667, 0.066402170000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.066402170000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.066402170000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.066402170000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.933597830000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.933597830000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.933597830000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.933597830000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.933597830000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.933597830000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.566402170000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.566402170000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.566402170000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.566402170000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.566402170000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.566402170000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.433597830000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.433597830000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: F # 138 coordinates: [ 0.741591160000000, 0.204359760000000, 0.940203795000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 139 coordinates: [ 0.074924493333333, 0.795640240000000, 0.190203795000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 140 coordinates: [ 0.408257826666667, 0.795640240000000, 0.190203795000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 141 coordinates: [ 0.741591160000000, 0.795640240000000, 0.190203795000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 142 coordinates: [ 0.074924493333333, 0.795640240000000, 0.690203795000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 143 coordinates: [ 0.408257826666667, 0.795640240000000, 0.690203795000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 144 coordinates: [ 0.741591160000000, 0.795640240000000, 0.690203795000000 ] mass: 18.998403 reduced_to: 139born_effective_charge:- # 1 (Li) - [ 1.167872890000000, 0.000000000000000, -0.089420400000000 ] - [ 0.000000000000000, 1.485848940000000, 0.000000000000000 ] - 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[ 2.145970530000000, 0.000000000000000, -0.354546750000000 ] - [ 0.000000000000000, 2.419424980000000, 0.000000000000000 ] - [ -0.396715850000000, 0.000000000000000, 1.308477330000000 ]- # 8 (Ag) - [ 2.145970530000000, 0.000000000000000, -0.354546750000000 ] - [ 0.000000000000000, 2.419424980000000, 0.000000000000000 ] - [ -0.396715850000000, 0.000000000000000, 1.308477330000000 ]- # 9 (F) - [ -0.689539780000000, -0.638047080000000, 0.026226720000000 ] - [ -0.143163230000000, -0.701581190000000, -0.035964840000000 ] - [ -0.146193420000000, -0.559958660000000, -0.438917570000000 ]- # 10 (F) - [ -0.689539780000000, 0.638047080000000, 0.026226720000000 ] - [ 0.143163230000000, -0.701581190000000, 0.035964840000000 ] - [ -0.146193420000000, 0.559958660000000, -0.438917570000000 ]- # 11 (F) - [ -0.967381920000000, 0.581871810000000, 0.180365630000000 ] - [ 0.714871010000000, -1.251055770000000, -0.359004020000000 ] - [ 0.274576340000000, -0.340152800000000, -0.713461010000000 ]- # 12 (F) - 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