# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d4e678d-7d03-45de-8ddb-da7a4b661801/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 LiAgF2 / I-42d (122) / materials id 758604](https://mdr.nims.go.jp/datasets/1f6d6f25-c29a-41c2-9a7b-3a713db2d91b) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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, 2 ]primitive_cell: lattice: - [ -2.672086605000000, 2.672086605000000, 3.457532090000000 ] # a - [ 2.672086605000000, -2.672086605000000, 3.457532090000000 ] # b - [ 2.672086605000000, 2.672086605000000, -3.457532090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: F # 5 coordinates: [ 0.050914520000000, 0.125000000000000, 0.425914520000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.375000000000000, 0.949085480000000, 0.074085480000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.699085480000000, 0.625000000000000, 0.574085480000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.875000000000000, 0.300914520000000, 0.925914520000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.187119683570286, 0.144611817615842 ] # a* - [ 0.187119683570286, 0.000000000000000, 0.144611817615842 ] # b* - [ 0.187119683570286, 0.187119683570286, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.344173210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.344173210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.915064180000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - 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symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: F # 105 coordinates: [ 0.412042740000000, 0.125000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 106 coordinates: [ 0.912042740000000, 0.125000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 107 coordinates: [ 0.412042740000000, 0.625000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 108 coordinates: [ 0.912042740000000, 0.625000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 109 coordinates: [ 0.412042740000000, 0.125000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 110 coordinates: [ 0.912042740000000, 0.125000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 111 coordinates: [ 0.412042740000000, 0.625000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 112 coordinates: [ 0.912042740000000, 0.625000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 113 coordinates: [ 0.375000000000000, 0.412042740000000, 0.437500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 114 coordinates: [ 0.875000000000000, 0.412042740000000, 0.437500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 115 coordinates: [ 0.375000000000000, 0.912042740000000, 0.437500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 116 coordinates: [ 0.875000000000000, 0.912042740000000, 0.437500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 117 coordinates: [ 0.375000000000000, 0.412042740000000, 0.937500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 118 coordinates: [ 0.875000000000000, 0.412042740000000, 0.937500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 119 coordinates: [ 0.375000000000000, 0.912042740000000, 0.937500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 120 coordinates: [ 0.875000000000000, 0.912042740000000, 0.937500000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 121 coordinates: [ 0.087957260000000, 0.375000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 122 coordinates: [ 0.587957260000000, 0.375000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 123 coordinates: [ 0.087957260000000, 0.875000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 124 coordinates: [ 0.587957260000000, 0.875000000000000, 0.062500000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 125 coordinates: [ 0.087957260000000, 0.375000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 126 coordinates: [ 0.587957260000000, 0.375000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 127 coordinates: [ 0.087957260000000, 0.875000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 128 coordinates: [ 0.587957260000000, 0.875000000000000, 0.562500000000000 ] mass: 18.998403 reduced_to: 89born_effective_charge:- # 1 (Li) - [ 1.095518490000000, 0.073532900000000, -0.000000000000000 ] - [ -0.073532900000000, 1.095518490000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.002429300000000 ]- # 2 (Li) - [ 1.095518490000000, -0.073532900000000, 0.000000000000000 ] - [ 0.073532900000000, 1.095518490000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.002429300000000 ]- # 3 (Ag) - [ 1.382553290000000, -0.074602920000000, -0.000000000000000 ] - [ 0.074602920000000, 1.382553290000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.154759800000000 ]- # 4 (Ag) - [ 1.382553290000000, 0.074602920000000, 0.000000000000000 ] - [ -0.074602920000000, 1.382553290000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.154759800000000 ]- # 5 (F) - [ -1.245860510000000, -0.000000000000000, -0.208655600000000 ] - [ -0.000000000000000, -1.232211260000000, 0.000000000000000 ] - [ -0.254876970000000, 0.000000000000000, -1.078594550000000 ]- # 6 (F) - [ -1.232211260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.245860510000000, 0.208655600000000 ] - [ 0.000000000000000, 0.254876970000000, -1.078594550000000 ]- # 7 (F) - [ -1.245860510000000, -0.000000000000000, 0.208655600000000 ] - 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