# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6215be08-c3ce-46dd-a240-ca7058b0e8f6/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 ZrCl2 / R3m (160) / materials id 23162](https://mdr.nims.go.jp/datasets/21e73ca6-dedc-4885-9e11-5e24e684eda1)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.679055230000001,     0.969402983333332,     6.649026433333326 ] # a  - [    -1.679055219999998,     0.969402983333332,     6.649026433333326 ] # b  - [    -0.000000009999998,    -1.938805966666668,     6.649026433333326 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.581580310000000,  0.581580320000001,  0.581580310000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.751600820000000,  0.751600810000000,  0.751600820000000 ]    mass: 35.453000  - symbol: Zr # 3    coordinates: [  0.999918870000000,  0.999918860000001,  0.999918870000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.297786512650291,     0.171927122201175,     0.050132652753829 ] # a*  - [    -0.297786512650291,     0.171927125273030,     0.050132652753830 ] # b*  - [     0.000000000000000,    -0.343854247474206,     0.050132652753829 ] # c*unit_cell:  lattice:  - [     3.358110450000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.679055210000000,     2.908208950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.947079299999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.084934150000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.581580310000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.418267480000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.914913640000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.751600820000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Zr # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.333252200000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.666585530000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.999918860000000 ]    mass: 91.224000    reduced_to: 7supercell:  lattice:  - [    13.432441799999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.716220840000000,    11.632835800000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.947079299999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.248246980000000 ]    mass: 35.453000    reduced_to: 1  - 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symbol: Zr # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.999918860000000 ]    mass: 91.224000    reduced_to: 97born_effective_charge:- # 1 (Cl)  - [ -0.516508960000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.516508950000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.400663110000000 ]- # 2 (Cl)  - [ -0.520605480000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.520605490000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.390564380000000 ]- # 3 (Zr)  - [  1.037114440000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.037114440000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.791227490000000 ]dielectric_constant:  - [ 11.704350249999999,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, 11.704350249999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.660991590000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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