# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc88956a-3662-498e-aebd-20ffa592e215/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 YSeO3F / P2_1/c (14) / materials id 556169](https://mdr.nims.go.jp/datasets/6febb8b2-e068-48dc-bc95-d47165b1f065) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.571969420000000, 0.000000000000000, -0.027691650000000 ] # a - [ 0.000000000000000, 6.830711490000000, 0.000000000000000 ] # b - 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symbol: F # 84 coordinates: [ 0.836114215000000, 0.555320945000000, 0.523577600000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.336114215000000, 0.194679055000000, 0.023577600000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.836114215000000, 0.194679055000000, 0.023577600000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.336114215000000, 0.694679055000000, 0.023577600000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.836114215000000, 0.694679055000000, 0.023577600000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.163885785000000, 0.305320945000000, 0.976422400000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.663885785000000, 0.305320945000000, 0.976422400000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.163885785000000, 0.805320945000000, 0.976422400000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.663885785000000, 0.805320945000000, 0.976422400000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.163885785000000, 0.444679055000000, 0.476422400000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.663885785000000, 0.444679055000000, 0.476422400000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.163885785000000, 0.944679055000000, 0.476422400000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.663885785000000, 0.944679055000000, 0.476422400000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (Y) - [ 4.435851010000000, -0.031866110000000, 0.063494760000000 ] - [ -0.094880250000000, 3.949219320000000, 0.264769940000000 ] - [ -0.257835760000000, -0.230946850000000, 3.797833550000000 ]- # 2 (Y) - [ 4.435851010000000, 0.031866110000000, 0.063494760000000 ] - [ 0.094880250000000, 3.949219320000000, -0.264769940000000 ] - [ -0.257835760000000, 0.230946850000000, 3.797833550000001 ]- # 3 (Y) - [ 4.435851010000000, -0.031866110000000, 0.063494760000000 ] - [ -0.094880250000000, 3.949219320000000, 0.264769940000000 ] - 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