# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b59742de-eb3e-468b-82d5-acb47dfa2bde/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 PAuCl8 / Imma (74) / materials id 28387](https://mdr.nims.go.jp/datasets/a37356fa-4a5a-4087-847b-e2934d303815)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"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:  - [    -6.263849605000000,     7.853541045000000,     5.773319535000000 ] # a  - [     6.263849605000000,    -7.853541045000000,     5.773319535000000 ] # b  - [     6.263849605000000,     7.853541045000000,    -5.773319535000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.745699850000000,  0.000000000000000,  0.245699850000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.254300150000000,  0.500000000000000,  0.254300150000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.254300150000000,  0.000000000000000,  0.754300150000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.745699850000000,  0.500000000000000,  0.745699850000000 ]    mass: 30.973762  - symbol: Cl # 5    coordinates: [  0.758291170000000,  0.684375040000000,  0.772028810000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.412346230000000,  0.986262360000000,  0.727971190000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.241708830000000,  0.013737640000000,  0.926083870000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.587653770000000,  0.315624960000000,  0.573916130000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.241708830000000,  0.315624960000000,  0.227971190000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.587653770000000,  0.013737640000000,  0.272028810000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.758291170000000,  0.986262360000000,  0.073916130000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.412346230000000,  0.684375040000000,  0.426083870000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.926405690000000,  0.530317090000000,  0.739002680000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.291314410000000,  0.187403010000000,  0.760997320000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.073594310000000,  0.812596990000000,  0.603911400000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.708685590000000,  0.469682910000000,  0.896088600000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.073594310000000,  0.469682910000000,  0.260997320000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.708685590000000,  0.812596990000000,  0.239002680000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.926405690000000,  0.187403010000000,  0.396088600000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.291314410000000,  0.530317090000000,  0.103911400000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.163738520000000,  0.558896250000000,  0.604842270000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.454053980000000,  0.558896250000000,  0.895157730000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.836261480000000,  0.441103750000000,  0.395157730000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.545946020000000,  0.441103750000000,  0.104842270000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.306669240000000,  0.374271770000000,  0.567602530000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.306669240000000,  0.739066710000000,  0.932397470000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.693330760000000,  0.260933290000000,  0.067602530000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.693330760000000,  0.625728230000000,  0.432397470000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.683597180000000,  0.078823840000000,  0.604773340000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.974050500000000,  0.078823840000000,  0.895226660000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.316402820000000,  0.921176160000000,  0.395226660000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.025949500000000,  0.921176160000000,  0.104773340000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.630573520000000,  0.880573520000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.369426480000000,  0.119426480000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.026645210000000,  0.276645210000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.973354790000000,  0.723354790000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Au # 37    coordinates: [  0.170704660000000,  0.920704660000000,  0.250000000000000 ]    mass: 196.966569  - symbol: Au # 38    coordinates: [  0.829295340000000,  0.079295340000000,  0.750000000000000 ]    mass: 196.966569  - symbol: Au # 39    coordinates: [  0.692422340000000,  0.442422340000000,  0.250000000000000 ]    mass: 196.966569  - symbol: Au # 40    coordinates: [  0.307577660000000,  0.557577660000000,  0.750000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.063665548716821,     0.086605287819047 ] # a*  - [     0.079823117017510,     0.000000000000000,     0.086605287819047 ] # b*  - [     0.079823117017510,     0.063665548716821,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.527699210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.707082090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.546639069999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.495699850000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.504300150000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.750000000000000,  0.004300150000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.250000000000000,  0.495699850000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.995699850000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.250000000000000,  0.004300150000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.250000000000000,  0.504300150000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.995699850000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Cl # 9    coordinates: [  0.349056340000000,  0.422972470000000,  0.335318700000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.650943660000000,  0.077027530000000,  0.335318700000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.349056340000000,  0.577027530000000,  0.664681300000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.150943660000000,  0.422972470000000,  0.164681300000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.650943660000000,  0.577027530000000,  0.664681300000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.349056340000000,  0.922972470000000,  0.664681300000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.650943660000000,  0.422972470000000,  0.335318700000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.849056340000000,  0.577027530000000,  0.835318700000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.171457040000000,  0.567545640000000,  0.358860050000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.328542960000000,  0.432454360000000,  0.858860050000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.671457040000000,  0.932454360000000,  0.141139950000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.328542960000000,  0.567545640000000,  0.141139950000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.828542960000000,  0.432454360000000,  0.641139950000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.671457040000000,  0.567545640000000,  0.141139950000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.328542960000000,  0.067545640000000,  0.858860050000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.671457040000000,  0.432454360000000,  0.858860050000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.500000000000000,  0.104842270000000,  0.058896250000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.395157730000000,  0.058896250000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.895157730000000,  0.941103750000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.604842270000000,  0.941103750000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.317602530000000,  0.250000000000000,  0.056669240000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.682397470000000,  0.250000000000000,  0.056669240000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.317602530000000,  0.750000000000000,  0.943330760000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.682397470000000,  0.750000000000000,  0.943330760000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.604773340000000,  0.078823840000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.000000000000000,  0.895226660000000,  0.078823840000000 ]    mass: 35.453000    reduced_to: 34  - 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symbol: Cl # 51    coordinates: [  0.171457040000000,  0.432454360000000,  0.641139950000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 52    coordinates: [  0.828542960000000,  0.067545640000000,  0.641139950000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 53    coordinates: [  0.328542960000000,  0.932454360000000,  0.141139950000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 54    coordinates: [  0.171457040000000,  0.067545640000000,  0.641139950000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 55    coordinates: [  0.828542960000000,  0.567545640000000,  0.358860050000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 56    coordinates: [  0.171457040000000,  0.932454360000000,  0.358860050000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 57    coordinates: [  0.000000000000000,  0.604842270000000,  0.558896250000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.895157730000000,  0.558896250000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 59    coordinates: [  0.000000000000000,  0.395157730000000,  0.441103750000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 60    coordinates: [  0.000000000000000,  0.104842270000000,  0.441103750000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 61    coordinates: [  0.817602530000000,  0.750000000000000,  0.556669240000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 62    coordinates: [  0.182397470000000,  0.750000000000000,  0.556669240000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 63    coordinates: [  0.817602530000000,  0.250000000000000,  0.443330760000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 64    coordinates: [  0.182397470000000,  0.250000000000000,  0.443330760000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 65    coordinates: [  0.500000000000000,  0.104773340000000,  0.578823840000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 66    coordinates: [  0.500000000000000,  0.395226660000000,  0.578823840000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 67    coordinates: [  0.500000000000000,  0.895226660000000,  0.421176160000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 68    coordinates: [  0.500000000000000,  0.604773340000000,  0.421176160000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 69    coordinates: [  0.000000000000000,  0.750000000000000,  0.880573520000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 70    coordinates: [  0.000000000000000,  0.250000000000000,  0.119426480000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.276645210000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 72    coordinates: [  0.000000000000000,  0.250000000000000,  0.723354790000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Au # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.920704660000000 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 74    coordinates: [  0.000000000000000,  0.750000000000000,  0.079295340000000 ]    mass: 196.966569    reduced_to: 74  - symbol: Au # 75    coordinates: [  0.500000000000000,  0.750000000000000,  0.942422340000000 ]    mass: 196.966569    reduced_to: 75  - symbol: Au # 76    coordinates: [  0.500000000000000,  0.250000000000000,  0.057577660000000 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 77    coordinates: [  0.500000000000000,  0.750000000000000,  0.420704660000000 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.579295340000000 ]    mass: 196.966569    reduced_to: 74  - symbol: Au # 79    coordinates: [  0.000000000000000,  0.250000000000000,  0.442422340000000 ]    mass: 196.966569    reduced_to: 75  - symbol: Au # 80    coordinates: [  0.000000000000000,  0.750000000000000,  0.557577660000000 ]    mass: 196.966569    reduced_to: 76supercell:  lattice:  - [    12.527699210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.707082090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.546639069999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.495699850000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.504300150000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.750000000000000,  0.004300150000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.250000000000000,  0.495699850000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.995699850000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.250000000000000,  0.004300150000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.250000000000000,  0.504300150000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.995699850000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Cl # 9    coordinates: [  0.349056340000000,  0.422972470000000,  0.335318700000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.650943660000000,  0.077027530000000,  0.335318700000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.349056340000000,  0.577027530000000,  0.664681300000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.150943660000000,  0.422972470000000,  0.164681300000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.650943660000000,  0.577027530000000,  0.664681300000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.349056340000000,  0.922972470000000,  0.664681300000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.650943660000000,  0.422972470000000,  0.335318700000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.849056340000000,  0.577027530000000,  0.835318700000000 ]    mass: 35.453000    reduced_to: 16  - 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