# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca8c0097-df69-43e2-9d24-d86ac12b06e9/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 RbNiCl3 / P6_3/mmc (194) / materials id 23486](https://mdr.nims.go.jp/datasets/b6cb3fea-9c92-43f5-99a3-6739b248ad58)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     6.814712290000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.407356140000000,     5.901713960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.624711379999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.841016990000000,  0.682033980000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.158983010000000,  0.841016990000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.682033980000000,  0.841016990000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.317966020000000,  0.158983010000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.158983010000000,  0.317966020000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.841016990000000,  0.158983010000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Ni # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 58.693400  - symbol: Ni # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 58.693400  - symbol: Rb # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.146741338070488,     0.084721150949561,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.169442302147765,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.177786900063128 ] # c*unit_cell:  lattice:  - [     6.814712290000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.407356140000000,     5.901713960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.624711380000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.841016990000000,  0.682033980000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.158983010000000,  0.841016990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.682033980000000,  0.841016990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.317966020000000,  0.158983010000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.158983010000000,  0.317966020000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.841016990000000,  0.158983010000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Ni # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 58.693400    reduced_to: 7  - symbol: Ni # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 58.693400    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 10supercell:  lattice:  - [    13.629424580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.814712280000000,    11.803427920000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.874134139999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.420508495000000,  0.341016990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.920508495000000,  0.341016990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.420508495000000,  0.841016990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.920508495000000,  0.841016990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.420508495000000,  0.341016990000000,  0.583333333333333 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.920508495000000,  0.341016990000000,  0.583333333333333 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.420508495000000,  0.841016990000000,  0.583333333333333 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.920508495000000,  0.841016990000000,  0.583333333333333 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.420508495000000,  0.341016990000000,  0.916666666666667 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.920508495000000,  0.341016990000000,  0.916666666666667 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 11    coordinates: [  0.420508495000000,  0.841016990000000,  0.916666666666667 ]    mass: 35.453000    reduced_to: 1  - 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