# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5da9c578-2c7e-4999-b947-0946e004396d/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 BiF5 / I4/m (87) / materials id 27743](https://mdr.nims.go.jp/datasets/6ef26eac-1340-45cf-963d-40afe5a80dfd)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    -3.338864740000000,     3.338864730000000,     2.153266145000000 ] # a  - [     3.338864740000000,    -3.338864730000000,     2.153266145000000 ] # b  - [     3.338864730000000,     3.338864740000000,    -2.153266145000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.283776590000000,  0.094153610000000,  0.377930200000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.716223410000000,  0.905846390000000,  0.622069800000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.094153610000000,  0.716223410000000,  0.810377020000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.905846390000000,  0.283776590000000,  0.189622980000000 ]    mass: 18.998403  - symbol: Bi # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [    -0.000000000224255,     0.149751499292169,     0.232205387690243 ] # a*  - [     0.149751499292169,     0.000000000224255,     0.232205387690243 ] # b*  - [     0.149751499067914,     0.149751499516424,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.677729470000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     6.677729470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.306532290000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.094153610000000,  0.283776590000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.905846390000000,  0.716223410000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.216223410000000,  0.594153610000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.783776590000000,  0.405846390000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.594153610000000,  0.783776590000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 8    coordinates: [  0.405846390000000,  0.216223410000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 9    coordinates: [  0.716223410000000,  0.094153610000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 10    coordinates: [  0.283776590000000,  0.905846390000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 11supercell:  lattice:  - [    13.355458940000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,    13.355458940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.919596869999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.047076805000000,  0.141888295000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.547076805000000,  0.141888295000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.047076805000000,  0.641888295000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.547076805000000,  0.641888295000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.047076805000000,  0.141888295000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.547076805000000,  0.141888295000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.047076805000000,  0.641888295000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.547076805000000,  0.641888295000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.047076805000000,  0.141888295000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.547076805000000,  0.141888295000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.047076805000000,  0.641888295000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.547076805000000,  0.641888295000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 13  - 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symbol: F  # 26    coordinates: [  0.952923195000000,  0.358111705000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.452923195000000,  0.858111705000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.952923195000000,  0.858111705000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.452923195000000,  0.358111705000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.952923195000000,  0.358111705000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.452923195000000,  0.858111705000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.952923195000000,  0.858111705000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.452923195000000,  0.358111705000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 25  - 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