# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67642e69-7ce0-4da0-8a44-b40a422955aa/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 ReCl3 / R-3m (166) / materials id 23174](https://mdr.nims.go.jp/datasets/f4b4fdf3-d019-437c-a053-0a110b501b72)

## 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: "R-3m"  number: 166  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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.066249116666672,     2.925000293333330,     7.332423663333326 ] # a  - [    -5.066249123333328,     2.925000293333330,     7.332423663333326 ] # b  - [     0.000000006666672,    -5.850000586666670,     7.332423663333326 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.878491510000000,  0.878491510000002,  0.405857320000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.405857320000000,  0.878491510000002,  0.878491510000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.878491510000000,  0.405857320000002,  0.878491510000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.121508490000000,  0.594142680000001,  0.121508490000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.121508490000000,  0.121508490000001,  0.594142680000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.594142680000000,  0.121508490000001,  0.121508490000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.172659800000000,  0.489181720000001,  0.489181680000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.489181680000000,  0.489181720000001,  0.172659800000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.489181680000000,  0.172659840000001,  0.489181680000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.510818320000000,  0.827340160000002,  0.510818320000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.827340200000000,  0.510818280000002,  0.510818320000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.510818320000000,  0.510818280000002,  0.827340200000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.968267900000000,  0.282430830000002,  0.282430870000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.282430870000000,  0.282430830000001,  0.968267900000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.282430870000000,  0.968267860000001,  0.282430870000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.717569130000000,  0.031732140000001,  0.717569130000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.031732100000000,  0.717569170000001,  0.717569130000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.717569130000000,  0.717569170000001,  0.031732100000000 ]    mass: 35.453000  - symbol: Re # 19    coordinates: [  0.642208360000000,  0.642208350000002,  0.882370940000000 ]    mass: 186.207000  - symbol: Re # 20    coordinates: [  0.882370940000000,  0.642208350000002,  0.642208360000000 ]    mass: 186.207000  - symbol: Re # 21    coordinates: [  0.642208360000000,  0.882370930000002,  0.642208360000000 ]    mass: 186.207000  - symbol: Re # 22    coordinates: [  0.357791640000000,  0.117629070000001,  0.357791640000000 ]    mass: 186.207000  - symbol: Re # 23    coordinates: [  0.357791640000000,  0.357791650000001,  0.117629060000000 ]    mass: 186.207000  - symbol: Re # 24    coordinates: [  0.117629060000000,  0.357791650000001,  0.357791640000000 ]    mass: 186.207000  reciprocal_lattice: # without 2pi  - [     0.098692343814313,     0.056980051378288,     0.045460184604472 ] # a*  - [    -0.098692343814313,     0.056980051153348,     0.045460184604472 ] # b*  - [    -0.000000000000000,    -0.113960102531636,     0.045460184604472 ] # c*unit_cell:  lattice:  - [    10.132498240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.066249130000000,     8.775000880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.997270990000001 ] # c  points:  - 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[    10.132498240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.066249130000000,     8.775000880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.997270990000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.157544730000000,  0.315089460000000,  0.720946780000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.684910540000000,  0.842455270000000,  0.720946780000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.157544730000000,  0.842455270000000,  0.720946780000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.842455270000000,  0.157544730000000,  0.279053220000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.842455270000000,  0.684910540000000,  0.279053220000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.315089460000000,  0.157544730000000,  0.279053220000000 ]    mass: 35.453000    reduced_to: 6  - 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