# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7d0b6b6-8a14-4192-b075-217f62a882be/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 F2 / C2/c (15) / materials id 561203](https://mdr.nims.go.jp/datasets/9ad43dbf-e076-4933-bf4c-591f5ed8fba6) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 2.685971940000000, -1.663360380000000, 0.019023295000000 ] # a - [ 2.685971940000000, 1.663360380000000, 0.019023295000000 ] # b - [ -0.182257450000000, 0.000000000000000, 6.479927350000000 ] # c points: - symbol: F # 1 coordinates: [ 0.592920630000000, 0.908942470000000, 0.098593810000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.091057530000000, 0.407079370000000, 0.401406190000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.407079370000000, 0.091057530000000, 0.901406190000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.908942470000000, 0.592920630000000, 0.598593810000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.186115279195065, -0.300596314552112, 0.005234764891636 ] # a* - [ 0.186115279195065, 0.300596314552112, 0.005234764891636 ] # b* - [ -0.001092767146575, 0.000000000000000, 0.154291982154155 ] # c*unit_cell: lattice: - [ 5.371943880000000, 0.000000000000000, 0.038046590000000 ] # a - [ 0.000000000000000, 3.326720760000000, 0.000000000000000 ] # b - [ -0.182257450000000, 0.000000000000000, 6.479927350000000 ] # c points: - symbol: F # 1 coordinates: [ 0.750931550000000, 0.158010920000000, 0.098593810000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.249068450000000, 0.158010920000000, 0.401406190000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.249068450000000, 0.841989080000000, 0.901406190000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.750931550000000, 0.841989080000000, 0.598593810000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.250931550000000, 0.658010920000000, 0.098593810000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.749068450000000, 0.658010920000000, 0.401406190000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 7 coordinates: [ 0.749068450000000, 0.341989080000000, 0.901406190000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 8 coordinates: [ 0.250931550000000, 0.341989080000000, 0.598593810000000 ] mass: 18.998403 reduced_to: 4supercell: lattice: - [ 10.743887760000000, 0.000000000000000, 0.076093180000000 ] # a - [ 0.000000000000000, 13.306883040000001, 0.000000000000000 ] # b - [ -0.364514900000000, 0.000000000000000, 12.959854699999999 ] # c points: - symbol: F # 1 coordinates: [ 0.375465775000000, 0.039502730000000, 0.049296905000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.875465775000000, 0.039502730000000, 0.049296905000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.375465775000000, 0.289502730000000, 0.049296905000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.875465775000000, 0.289502730000000, 0.049296905000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.375465775000000, 0.539502730000000, 0.049296905000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.875465775000000, 0.539502730000000, 0.049296905000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.375465775000000, 0.789502730000000, 0.049296905000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 125 coordinates: [ 0.125465775000000, 0.585497270000000, 0.799296905000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 126 coordinates: [ 0.625465775000000, 0.585497270000000, 0.799296905000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 127 coordinates: [ 0.125465775000000, 0.835497270000000, 0.799296905000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 128 coordinates: [ 0.625465775000000, 0.835497270000000, 0.799296905000000 ] mass: 18.998403 reduced_to: 49born_effective_charge:- # 1 (F) - [ -0.000000000000000, 0.004721210000000, -0.000000000000000 ] - [ 0.003810400000000, -0.000000000000000, -0.097350380000000 ] - [ 0.000000000000000, -0.152322930000000, 0.000000000000000 ]- # 2 (F) - [ -0.000000000000000, -0.004721210000000, -0.000000000000000 ] - [ -0.003810400000000, -0.000000000000000, 0.097350380000000 ] - [ 0.000000000000000, 0.152322930000000, 0.000000000000000 ]- # 3 (F) - [ -0.000000000000000, 0.004721210000000, -0.000000000000000 ] - [ 0.003810400000000, -0.000000000000000, -0.097350380000000 ] - 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