# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fadfac4c-8a1c-4aa4-9479-47419962cbcd/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 Pb2OF2 / P4_2/nmc (137) / materials id 27355](https://mdr.nims.go.jp/datasets/07c0aa92-642a-41f1-8e6a-0180b43a7f67) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.154651930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.154651930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.703976470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916176610000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416176610000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583823390000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083823390000000 ] mass: 15.999400 - symbol: F # 5 coordinates: [ 0.711981290000000, 0.288018710000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.211981290000000, 0.211981290000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.788018710000000, 0.788018710000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.288018710000000, 0.711981290000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.211981290000000, 0.788018710000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.711981290000000, 0.711981290000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.288018710000000, 0.288018710000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.788018710000000, 0.211981290000000, 0.000000000000000 ] mass: 18.998403 - symbol: Pb # 13 coordinates: [ 0.224610330000000, 0.500000000000000, 0.190411930000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.775389670000000, 0.500000000000000, 0.190411930000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.275389670000000, 0.690411930000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.724610330000000, 0.690411930000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.500000000000000, 0.224610330000000, 0.809588070000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.275389670000000, 0.000000000000000, 0.309588070000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.724610330000000, 0.000000000000000, 0.309588070000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.775389670000000, 0.809588070000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.122629391000874, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122629391000874, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175316291232877 ] # c*unit_cell: lattice: - [ 8.154651930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.154651930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.703976470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916176610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416176610000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583823390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083823390000000 ] mass: 15.999400 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.711981290000000, 0.288018710000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.211981290000000, 0.211981290000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.788018710000000, 0.788018710000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.288018710000000, 0.711981290000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.211981290000000, 0.788018710000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.711981290000000, 0.711981290000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.288018710000000, 0.288018710000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.788018710000000, 0.211981290000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.224610330000000, 0.500000000000000, 0.190411930000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.775389670000000, 0.500000000000000, 0.190411930000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.275389670000000, 0.690411930000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.724610330000000, 0.690411930000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.500000000000000, 0.224610330000000, 0.809588070000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.275389670000000, 0.000000000000000, 0.309588070000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.724610330000000, 0.000000000000000, 0.309588070000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.775389670000000, 0.809588070000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 8.154651930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.154651930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.407952939999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.458088305000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.958088305000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.208088305000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.708088305000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.291911695000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791911695000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.041911695000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.541911695000000 ] mass: 15.999400 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.711981290000000, 0.288018710000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.711981290000000, 0.288018710000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.211981290000000, 0.211981290000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.211981290000000, 0.211981290000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.788018710000000, 0.788018710000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.788018710000000, 0.788018710000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.288018710000000, 0.711981290000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.288018710000000, 0.711981290000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.211981290000000, 0.788018710000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.211981290000000, 0.788018710000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.711981290000000, 0.711981290000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.711981290000000, 0.711981290000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.288018710000000, 0.288018710000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.288018710000000, 0.288018710000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.788018710000000, 0.211981290000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.788018710000000, 0.211981290000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.224610330000000, 0.500000000000000, 0.095205965000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.224610330000000, 0.500000000000000, 0.595205965000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.775389670000000, 0.500000000000000, 0.095205965000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.775389670000000, 0.500000000000000, 0.595205965000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.275389670000000, 0.345205965000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.000000000000000, 0.275389670000000, 0.845205965000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.724610330000000, 0.345205965000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.000000000000000, 0.724610330000000, 0.845205965000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.500000000000000, 0.224610330000000, 0.404794035000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.500000000000000, 0.224610330000000, 0.904794035000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.275389670000000, 0.000000000000000, 0.154794035000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.275389670000000, 0.000000000000000, 0.654794035000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.724610330000000, 0.000000000000000, 0.154794035000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.724610330000000, 0.000000000000000, 0.654794035000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.500000000000000, 0.775389670000000, 0.404794035000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.775389670000000, 0.904794035000000 ] mass: 207.200000 reduced_to: 39born_effective_charge:- # 1 (O) - [ -1.812409480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.585067230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014585260000000 ]- # 2 (O) - [ -2.585067230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.812409480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014585260000000 ]- # 3 (O) - [ -1.812409480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.585067230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014585260000000 ]- # 4 (O) - [ -2.585067230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.812409480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014585260000000 ]- # 5 (F) - [ -1.636423190000000, -0.368977420000000, 0.296129270000000 ] - [ -0.368977420000000, -1.636423190000000, 0.296129270000000 ] - [ 0.317118870000000, 0.317118880000000, -1.711853050000000 ]- # 6 (F) - [ -1.636423190000000, 0.368977420000000, -0.296129270000000 ] - [ 0.368977420000000, -1.636423190000000, 0.296129270000000 ] - [ -0.317118880000000, 0.317118870000000, -1.711853050000000 ]- # 7 (F) - [ -1.636423190000000, 0.368977420000000, 0.296129270000000 ] - [ 0.368977420000000, -1.636423190000000, -0.296129270000000 ] - [ 0.317118880000000, -0.317118870000000, -1.711853050000000 ]- # 8 (F) - [ -1.636423190000000, -0.368977420000000, -0.296129270000000 ] - [ -0.368977420000000, -1.636423190000000, -0.296129270000000 ] - [ -0.317118870000000, -0.317118880000000, -1.711853050000000 ]- # 9 (F) - [ -1.636423190000000, -0.368977420000000, -0.296129270000000 ] - [ -0.368977420000000, -1.636423190000000, -0.296129270000000 ] - [ -0.317118870000000, -0.317118880000000, -1.711853050000000 ]- # 10 (F) - [ -1.636423190000000, 0.368977420000000, 0.296129270000000 ] - [ 0.368977420000000, -1.636423190000000, -0.296129270000000 ] - [ 0.317118880000000, -0.317118870000000, -1.711853050000000 ]- # 11 (F) - [ -1.636423190000000, 0.368977420000000, -0.296129270000000 ] - [ 0.368977420000000, -1.636423190000000, 0.296129270000000 ] - [ -0.317118880000000, 0.317118870000000, -1.711853050000000 ]- # 12 (F) - [ -1.636423190000000, -0.368977420000000, 0.296129270000000 ] - [ -0.368977420000000, -1.636423190000000, 0.296129270000000 ] - [ 0.317118870000000, 0.317118880000000, -1.711853050000000 ]- # 13 (Pb) - [ 2.648954640000000, 0.000000000000000, 0.042986760000000 ] - [ 0.000000000000000, 2.822630110000000, 0.000000000000000 ] - [ 0.175875200000000, 0.000000000000000, 3.219145680000000 ]- # 14 (Pb) - [ 2.648954640000000, 0.000000000000000, -0.042986760000000 ] - [ 0.000000000000000, 2.822630110000000, 0.000000000000000 ] - [ -0.175875200000000, 0.000000000000000, 3.219145680000000 ]- # 15 (Pb) - [ 2.822630110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.648954640000000, -0.042986760000000 ] - [ 0.000000000000000, -0.175875200000000, 3.219145680000000 ]- # 16 (Pb) - [ 2.822630110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.648954640000000, 0.042986760000000 ] - [ 0.000000000000000, 0.175875200000000, 3.219145680000000 ]- # 17 (Pb) - [ 2.822630110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.648954640000000, -0.042986760000000 ] - [ 0.000000000000000, -0.175875200000000, 3.219145680000000 ]- # 18 (Pb) - [ 2.648954640000000, 0.000000000000000, 0.042986760000000 ] - [ 0.000000000000000, 2.822630110000000, 0.000000000000000 ] - 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