# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3bdf9b3-18b3-4fda-86fc-b2425fc5bdd2/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 Nd2O5 / C2/c (15) / materials id 985608](https://mdr.nims.go.jp/datasets/3f24cbf2-d39e-40d7-af2f-d7c38c967b87) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 105 coordinates: [ 0.097755880000000, 0.188103805000000, 0.337740010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 106 coordinates: [ 0.097755880000000, 0.688103805000000, 0.337740010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 107 coordinates: [ 0.097755880000000, 0.188103805000000, 0.837740010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 108 coordinates: [ 0.097755880000000, 0.688103805000000, 0.837740010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 109 coordinates: [ 0.402244120000000, 0.438103805000000, 0.412259990000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 110 coordinates: [ 0.402244120000000, 0.938103805000000, 0.412259990000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 111 coordinates: [ 0.402244120000000, 0.438103805000000, 0.912259990000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 112 coordinates: [ 0.402244120000000, 0.938103805000000, 0.912259990000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Nd) - 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