# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c67c7df1-2cbe-4f76-85d9-758ea6fd815c/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 CsF / Fm-3m (225) / materials id 1784](https://mdr.nims.go.jp/datasets/2f360303-fde4-4936-94fe-c90406984494)

## 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: "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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.978674190000000,     2.978674190000000 ] # a  - [     2.978674190000000,     0.000000000000000,     2.978674190000000 ] # b  - [     2.978674190000000,     2.978674190000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [    -0.167859916226689,     0.167859916226689,     0.167859916226689 ] # a*  - [     0.167859916226689,    -0.167859916226689,     0.167859916226689 ] # b*  - [     0.167859916226689,     0.167859916226689,    -0.167859916226689 ] # c*unit_cell:  lattice:  - [     5.957348380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.957348380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.957348380000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 5supercell:  lattice:  - [    11.914696760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.914696760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.914696760000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: Cs # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33born_effective_charge:- # 1 (F)  - [ -1.328603490000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.328603490000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.328603490000000 ]- # 2 (Cs)  - [  1.328603490000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.328603490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.328603490000000 ]dielectric_constant:  - [  2.424700980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.424700980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.424700980000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0156351400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0055391800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000710800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002672500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000710800000000,  0.0000000000000000,  0.0000000000000000 ]  - 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