# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e56f1e31-3e8e-423f-b0a1-21b98f8262e6/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 CaCl2 / Pnnm (58) / materials id 23214](https://mdr.nims.go.jp/datasets/4384d4ef-69bb-4d7f-a967-f2a4016e6b03)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     6.192018139999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.418205450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.122392610000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.771485090000000,  0.165862430000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.228514910000000,  0.834137570000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.728514910000000,  0.665862430000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.271485090000000,  0.334137570000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.161498234887277,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.155806791756721,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.242577574385861 ] # c*unit_cell:  lattice:  - [     6.192018140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.418205450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.122392610000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.771485090000000,  0.165862430000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.228514910000000,  0.834137570000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.728514910000000,  0.665862430000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.271485090000000,  0.334137570000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 6supercell:  lattice:  - [    18.576054419999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.836410900000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.489570440000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.257161696666667,  0.082931215000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.590495030000000,  0.082931215000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.923828363333333,  0.082931215000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.257161696666667,  0.582931215000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.590495030000000,  0.582931215000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.923828363333333,  0.582931215000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.257161696666667,  0.082931215000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.590495030000000,  0.082931215000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.923828363333333,  0.082931215000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 1  - 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symbol: Ca # 138    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 121  - symbol: Ca # 139    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 121  - symbol: Ca # 140    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 121  - symbol: Ca # 141    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 121  - symbol: Ca # 142    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 121  - symbol: Ca # 143    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 121  - symbol: Ca # 144    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 121born_effective_charge:- # 1 (Cl)  - [ -1.134966340000000,  0.517436410000000,  0.000000000000000 ]  - [  0.529664410000000, -1.169022820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.282880440000000 ]- # 2 (Cl)  - [ -1.134966340000000,  0.517436410000000,  0.000000000000000 ]  - [  0.529664410000000, -1.169022820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.282880440000000 ]- # 3 (Cl)  - [ -1.134966340000000, -0.517436410000000,  0.000000000000000 ]  - [ -0.529664410000000, -1.169022820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.282880440000000 ]- # 4 (Cl)  - [ -1.134966340000000, -0.517436410000000,  0.000000000000000 ]  - [ -0.529664410000000, -1.169022820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.282880440000000 ]- # 5 (Ca)  - [  2.269932680000000, -0.247060770000000,  0.000000000000000 ]  - [ -0.104765770000000,  2.338045630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.565760880000000 ]- # 6 (Ca)  - [  2.269932680000000,  0.247060770000000,  0.000000000000000 ]  - 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