# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/430b6a85-f7b8-4694-86f2-d797cfed1cd1/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 ErF3 / Pnma (62) / materials id 9371](https://mdr.nims.go.jp/datasets/add0c564-9d36-4dc6-b70e-b61b35b6e776) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.239243870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.752688230000000, 0.000000000000000 ] # b - 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symbol: Er # 123 coordinates: [ 0.184846690000000, 0.625000000000000, 0.031132465000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.684846690000000, 0.625000000000000, 0.031132465000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.184846690000000, 0.125000000000000, 0.531132465000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 126 coordinates: [ 0.684846690000000, 0.125000000000000, 0.531132465000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 127 coordinates: [ 0.184846690000000, 0.625000000000000, 0.531132465000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 128 coordinates: [ 0.684846690000000, 0.625000000000000, 0.531132465000000 ] mass: 167.259000 reduced_to: 121born_effective_charge:- # 1 (F) - [ -1.261436250000000, -0.023877930000000, 0.247071620000000 ] - [ -0.018097740000000, -1.555036410000000, -0.330078700000000 ] - [ 0.277134530000000, -0.334605610000000, -1.005580950000000 ]- # 2 (F) - [ -1.261436250000000, -0.023877930000000, -0.247071620000000 ] - 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[ 0.277134530000000, -0.334605610000000, -1.005580950000000 ]- # 13 (Er) - [ 3.963762330000000, 0.000000000000000, -0.261100980000000 ] - [ 0.000000000000000, 3.837424250000000, 0.000000000000000 ] - [ -0.132932830000000, 0.000000000000000, 3.631512650000000 ]- # 14 (Er) - [ 3.963762330000000, 0.000000000000000, 0.261100980000000 ] - [ 0.000000000000000, 3.837424250000000, 0.000000000000000 ] - [ 0.132932830000000, 0.000000000000000, 3.631512650000000 ]- # 15 (Er) - [ 3.963762330000000, 0.000000000000000, 0.261100980000000 ] - [ 0.000000000000000, 3.837424250000000, 0.000000000000000 ] - [ 0.132932830000000, 0.000000000000000, 3.631512650000000 ]- # 16 (Er) - [ 3.963762330000000, 0.000000000000000, -0.261100980000000 ] - [ 0.000000000000000, 3.837424250000000, 0.000000000000000 ] - [ -0.132932830000000, 0.000000000000000, 3.631512650000000 ]dielectric_constant: - [ 2.804403440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.731280320000000, 0.000000000000000 ] - 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