# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d00a13b-a1d8-4677-8863-a7d05bbbab0e/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 Zr6CoCl15 / Im-3m (229) / materials id 28734](https://mdr.nims.go.jp/datasets/d69153cc-ddc2-4989-8ab8-76b25a873b9c)

## 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: "Im-3m"  number: 229  Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.075193535000000,     5.075193535000000,     5.075193535000000 ] # a  - [     5.075193535000000,    -5.075193535000000,     5.075193535000000 ] # b  - [     5.075193535000000,     5.075193535000000,    -5.075193535000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.248414960000000,  0.496829920000000,  0.248414960000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.751585040000000,  0.000000000000000,  0.248414960000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.503170080000000,  0.751585040000000,  0.751585040000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.248414960000000,  0.000000000000000,  0.751585040000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.000000000000000,  0.248414960000000,  0.751585040000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.496829920000000,  0.248414960000000,  0.248414960000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.248414960000000,  0.751585040000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.751585040000000,  0.751585040000000,  0.503170080000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.000000000000000,  0.751585040000000,  0.248414960000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.751585040000000,  0.503170080000000,  0.751585040000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.751585040000000,  0.248414960000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.248414960000000,  0.248414960000000,  0.496829920000000 ]    mass: 35.453000  - symbol: Co # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 58.933195  - symbol: Zr # 17    coordinates: [  0.759693070000000,  0.759693070000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 18    coordinates: [  0.240306930000000,  0.240306930000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 19    coordinates: [  0.759693070000000,  0.000000000000000,  0.759693070000000 ]    mass: 91.224000  - symbol: Zr # 20    coordinates: [  0.000000000000000,  0.240306930000000,  0.240306930000000 ]    mass: 91.224000  - symbol: Zr # 21    coordinates: [  0.000000000000000,  0.759693070000000,  0.759693070000000 ]    mass: 91.224000  - symbol: Zr # 22    coordinates: [  0.240306930000000,  0.000000000000000,  0.240306930000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098518410490527,     0.098518410490527 ] # a*  - [     0.098518410490527,     0.000000000000000,     0.098518410490527 ] # b*  - [     0.098518410490527,     0.098518410490527,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.150387070000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.150387070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.150387070000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.248414960000000,  0.000000000000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.748414960000000,  0.500000000000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.500000000000000,  0.251585040000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.751585040000000,  0.000000000000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.251585040000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.248414960000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.251585040000000,  0.748414960000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.251585040000000,  0.251585040000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.748414960000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.251585040000000,  0.500000000000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.748414960000000,  0.251585040000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.248414960000000,  0.248414960000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.748414960000000,  0.500000000000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 20    coordinates: [  0.248414960000000,  0.000000000000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.751585040000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 22    coordinates: [  0.251585040000000,  0.500000000000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.751585040000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.748414960000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 25    coordinates: [  0.751585040000000,  0.248414960000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 26    coordinates: [  0.751585040000000,  0.751585040000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.248414960000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 28    coordinates: [  0.751585040000000,  0.000000000000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 29    coordinates: [  0.248414960000000,  0.751585040000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 30    coordinates: [  0.748414960000000,  0.748414960000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Co # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 58.933195    reduced_to: 31  - symbol: Co # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 58.933195    reduced_to: 31  - symbol: Zr # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.759693070000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.240306930000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 35    coordinates: [  0.000000000000000,  0.759693070000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 36    coordinates: [  0.240306930000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 36  - symbol: Zr # 37    coordinates: [  0.759693070000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 37  - symbol: Zr # 38    coordinates: [  0.000000000000000,  0.240306930000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 38  - symbol: Zr # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.259693070000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.740306930000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 41    coordinates: [  0.500000000000000,  0.259693070000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 42    coordinates: [  0.740306930000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 36  - symbol: Zr # 43    coordinates: [  0.259693070000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 37  - symbol: Zr # 44    coordinates: [  0.500000000000000,  0.740306930000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 38supercell:  lattice:  - [    10.150387070000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.150387070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.150387070000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.248414960000000,  0.000000000000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.748414960000000,  0.500000000000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.500000000000000,  0.251585040000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.751585040000000,  0.000000000000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.251585040000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.248414960000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.251585040000000,  0.748414960000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.251585040000000,  0.251585040000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.748414960000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.251585040000000,  0.500000000000000,  0.251585040000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.748414960000000,  0.251585040000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.248414960000000,  0.248414960000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.748414960000000,  0.500000000000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 20    coordinates: [  0.248414960000000,  0.000000000000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.751585040000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 22    coordinates: [  0.251585040000000,  0.500000000000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.751585040000000,  0.248414960000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.748414960000000,  0.748414960000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 25    coordinates: [  0.751585040000000,  0.248414960000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 26    coordinates: [  0.751585040000000,  0.751585040000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.248414960000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 28    coordinates: [  0.751585040000000,  0.000000000000000,  0.751585040000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 29    coordinates: [  0.248414960000000,  0.751585040000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 30    coordinates: [  0.748414960000000,  0.748414960000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Co # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 58.933195    reduced_to: 31  - symbol: Co # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 58.933195    reduced_to: 31  - symbol: Zr # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.759693070000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.240306930000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 35    coordinates: [  0.000000000000000,  0.759693070000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 36    coordinates: [  0.240306930000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 36  - symbol: Zr # 37    coordinates: [  0.759693070000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 37  - symbol: Zr # 38    coordinates: [  0.000000000000000,  0.240306930000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 38  - symbol: Zr # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.259693070000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.740306930000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 41    coordinates: [  0.500000000000000,  0.259693070000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 42    coordinates: [  0.740306930000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 36  - symbol: Zr # 43    coordinates: [  0.259693070000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 37  - symbol: Zr # 44    coordinates: [  0.500000000000000,  0.740306930000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 38displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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