# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe177fa2-6468-4364-bef3-3a2f9435fa03/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 / C2/m (12) / materials id 752549](https://mdr.nims.go.jp/datasets/9de6e4ca-840c-45f7-904f-366baf04d0aa) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.535488685000000, -1.473387370000000, 0.278916880000000 ] # a - [ 2.535488685000000, 1.473387370000000, 0.278916880000000 ] # b - [ 0.539258790000000, 0.000000000000000, 6.290289950000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: F # 3 coordinates: [ 0.873937760000000, 0.873937760000000, 0.328940760000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.126062240000000, 0.126062240000000, 0.671059240000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.199078070626193, -0.339354069527554, -0.017066717168008 ] # a* - [ 0.199078070626193, 0.339354069527554, -0.017066717168008 ] # b* - [ -0.017654586601521, 0.000000000000000, 0.160488689556940 ] # c*unit_cell: lattice: - [ 5.070977370000000, 0.000000000000000, 0.557833760000000 ] # a - [ 0.000000000000000, 2.946774740000000, 0.000000000000000 ] # b - [ 0.539258790000000, 0.000000000000000, 6.290289950000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.873937760000000, 0.000000000000000, 0.328940760000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.126062240000000, 0.000000000000000, 0.671059240000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.373937760000000, 0.500000000000000, 0.328940760000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.626062240000000, 0.500000000000000, 0.671059240000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 10.141954739999999, 0.000000000000000, 1.115667520000000 ] # a - [ 0.000000000000000, 11.787098960000000, 0.000000000000000 ] # b - [ 1.078517580000000, 0.000000000000000, 12.580579900000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.375000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.375000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.875000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.875000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.125000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.125000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.625000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.625000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Ag # 33 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - 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symbol: F # 116 coordinates: [ 0.813031120000000, 0.375000000000000, 0.335529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 117 coordinates: [ 0.313031120000000, 0.625000000000000, 0.335529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 118 coordinates: [ 0.813031120000000, 0.625000000000000, 0.335529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 119 coordinates: [ 0.313031120000000, 0.875000000000000, 0.335529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 120 coordinates: [ 0.813031120000000, 0.875000000000000, 0.335529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 121 coordinates: [ 0.313031120000000, 0.125000000000000, 0.835529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 122 coordinates: [ 0.813031120000000, 0.125000000000000, 0.835529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 123 coordinates: [ 0.313031120000000, 0.375000000000000, 0.835529620000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 124 coordinates: [ 0.813031120000000, 0.375000000000000, 0.835529620000000 ] mass: 18.998403 reduced_to: 81 - 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