# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de1596a1-3245-4354-b08a-4987a1786536/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 KRb2ScF6 / Fm-3m (225) / materials id 9349](https://mdr.nims.go.jp/datasets/180a2865-edb5-4bf8-83d0-9c4582729c25)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.536855735000000,     4.536855735000000 ] # a  - [     4.536855735000000,     0.000000000000000,     4.536855735000000 ] # b  - [     4.536855735000000,     4.536855735000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.221728920000000,  0.778271080000000,  0.778271080000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.221728920000000,  0.778271080000000,  0.221728920000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.778271080000000,  0.221728920000000,  0.778271080000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.221728920000000,  0.221728920000000,  0.778271080000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.778271080000000,  0.221728920000000,  0.221728920000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.778271080000000,  0.778271080000000,  0.221728920000000 ]    mass: 18.998403  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Rb # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [    -0.110208485613220,     0.110208485613220,     0.110208485613220 ] # a*  - [     0.110208485613220,    -0.110208485613220,     0.110208485613220 ] # b*  - [     0.110208485613220,     0.110208485613220,    -0.110208485613220 ] # c*unit_cell:  lattice:  - [     9.073711469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.073711469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.073711469999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.778271080000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.721728920000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.778271080000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.221728920000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.221728920000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - 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symbol: Rb # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 34supercell:  lattice:  - [     9.073711469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.073711469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.073711469999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.778271080000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.721728920000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.778271080000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - 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