# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/004819f3-2d91-4595-8860-b768cb3f2868/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 NdSeF / P4/nmm (129) / materials id 12620](https://mdr.nims.go.jp/datasets/0138aa2e-5aaa-4251-afbb-a8df738d761c) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.989948530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.989948530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.113915530000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.643697590000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356302410000000 ] mass: 78.960000 - symbol: Nd # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.783551440000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.216448560000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.250629799477639, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.250629799477639, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140569563383612 ] # c*unit_cell: lattice: - [ 3.989948530000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Nd # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.608224280000000 ] mass: 144.242000 reduced_to: 91born_effective_charge:- # 1 (F) - [ -1.428328270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.428328260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.525591580000000 ]- # 2 (F) - [ -1.428328260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.428328270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.525591580000000 ]- # 3 (Se) - [ -2.865349300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.865349300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365194710000000 ]- # 4 (Se) - [ -2.865349300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.865349300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365194710000000 ]- # 5 (Nd) - [ 4.293677560000000, 0.000000000000000, 0.000000000000000 ] - 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