# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da831802-b771-4b11-a475-2c4fb8092d78/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 Ba5Re3ClO15 / P6_3cm (185) / materials id 556647](https://mdr.nims.go.jp/datasets/326e5795-c81d-49ff-b54e-6d78dd3bf7d3)

## 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_3cm"  number: 185  Hall_symbol: "P 6c -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.917487950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.458743990000000,     9.454821910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.800448920000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.262754060000000,  0.262754060000000,  0.226752760000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.262754060000000,  0.726752760000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.737245940000000,  0.000000000000000,  0.226752760000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.737245940000000,  0.226752760000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.486216830000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.486216830000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.737245940000000,  0.737245940000000,  0.726752760000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.262754060000000,  0.000000000000000,  0.726752760000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.986216830000000 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.986216830000000 ]    mass: 137.327000  - symbol: Re # 11    coordinates: [  0.390400130000000,  0.390400130000000,  0.781422380000000 ]    mass: 186.207000  - symbol: Re # 12    coordinates: [  0.000000000000000,  0.390400130000000,  0.281422380000000 ]    mass: 186.207000  - symbol: Re # 13    coordinates: [  0.000000000000000,  0.609599870000000,  0.781422380000000 ]    mass: 186.207000  - symbol: Re # 14    coordinates: [  0.390400130000000,  0.000000000000000,  0.281422380000000 ]    mass: 186.207000  - symbol: Re # 15    coordinates: [  0.609599870000000,  0.609599870000000,  0.281422380000000 ]    mass: 186.207000  - symbol: Re # 16    coordinates: [  0.609599870000000,  0.000000000000000,  0.781422380000000 ]    mass: 186.207000  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.934450950000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.434450950000000 ]    mass: 35.453000  - symbol: O  # 19    coordinates: [  0.131716250000000,  0.553189720000000,  0.740444330000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.389303360000000,  0.255960200000000,  0.924224430000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.866656830000000,  0.610696640000000,  0.924224430000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.133343170000000,  0.389303360000000,  0.424224430000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.707589450000000,  0.707589450000000,  0.102959130000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.421473460000000,  0.868283750000000,  0.740444330000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.131716250000000,  0.578526540000000,  0.240444330000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.446810280000000,  0.578526540000000,  0.740444330000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.868283750000000,  0.446810280000000,  0.240444330000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.389303360000000,  0.133343170000000,  0.424224430000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.707589450000000,  0.602959130000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.610696640000000,  0.744039800000000,  0.424224430000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.744039800000000,  0.610696640000000,  0.424224430000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.744039800000000,  0.133343170000000,  0.924224430000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.707589450000000,  0.000000000000000,  0.602959130000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.292410550000000,  0.000000000000000,  0.102959130000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.553189720000000,  0.131716250000000,  0.740444330000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.421473460000000,  0.553189720000000,  0.240444330000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.868283750000000,  0.421473460000000,  0.740444330000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.446810280000000,  0.868283750000000,  0.240444330000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.292410550000000,  0.292410550000000,  0.602959130000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.578526540000000,  0.446810280000000,  0.740444330000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.292410550000000,  0.102959130000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.553189720000000,  0.421473460000000,  0.240444330000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.578526540000000,  0.131716250000000,  0.240444330000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.866656830000000,  0.255960200000000,  0.424224430000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.133343170000000,  0.744039800000000,  0.924224430000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.610696640000000,  0.866656830000000,  0.924224430000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.255960200000000,  0.866656830000000,  0.424224430000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.255960200000000,  0.389303360000000,  0.924224430000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.091596162467026,     0.052883069203568,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.105766138116503,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.128197749931551 ] # c*unit_cell:  lattice:  - [    10.917487950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.458743990000000,     9.454821910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.800448920000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.262754060000000,  0.262754060000000,  0.226752760000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.262754060000000,  0.726752760000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.737245940000000,  0.000000000000000,  0.226752760000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.737245940000000,  0.226752760000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.486216830000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.486216830000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.737245940000000,  0.737245940000000,  0.726752760000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.262754060000000,  0.000000000000000,  0.726752760000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.986216830000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.986216830000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Re # 11    coordinates: [  0.390400130000000,  0.390400130000000,  0.781422380000000 ]    mass: 186.207000    reduced_to: 11  - symbol: Re # 12    coordinates: [  0.000000000000000,  0.390400130000000,  0.281422380000000 ]    mass: 186.207000    reduced_to: 12  - symbol: Re # 13    coordinates: [  0.000000000000000,  0.609599870000000,  0.781422380000000 ]    mass: 186.207000    reduced_to: 13  - symbol: Re # 14    coordinates: [  0.390400130000000,  0.000000000000000,  0.281422380000000 ]    mass: 186.207000    reduced_to: 14  - symbol: Re # 15    coordinates: [  0.609599870000000,  0.609599870000000,  0.281422380000000 ]    mass: 186.207000    reduced_to: 15  - symbol: Re # 16    coordinates: [  0.609599870000000,  0.000000000000000,  0.781422380000000 ]    mass: 186.207000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.934450950000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.434450950000000 ]    mass: 35.453000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.131716250000000,  0.553189720000000,  0.740444330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.389303360000000,  0.255960200000000,  0.924224430000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.866656830000000,  0.610696640000000,  0.924224430000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.133343170000000,  0.389303360000000,  0.424224430000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.707589450000000,  0.707589450000000,  0.102959130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.421473460000000,  0.868283750000000,  0.740444330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.131716250000000,  0.578526540000000,  0.240444330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.446810280000000,  0.578526540000000,  0.740444330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.868283750000000,  0.446810280000000,  0.240444330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.389303360000000,  0.133343170000000,  0.424224430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.707589450000000,  0.602959130000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.610696640000000,  0.744039800000000,  0.424224430000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.744039800000000,  0.610696640000000,  0.424224430000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.744039800000000,  0.133343170000000,  0.924224430000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.707589450000000,  0.000000000000000,  0.602959130000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.292410550000000,  0.000000000000000,  0.102959130000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.553189720000000,  0.131716250000000,  0.740444330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.421473460000000,  0.553189720000000,  0.240444330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.868283750000000,  0.421473460000000,  0.740444330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.446810280000000,  0.868283750000000,  0.240444330000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.292410550000000,  0.292410550000000,  0.602959130000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.578526540000000,  0.446810280000000,  0.740444330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.292410550000000,  0.102959130000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.553189720000000,  0.421473460000000,  0.240444330000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.578526540000000,  0.131716250000000,  0.240444330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.866656830000000,  0.255960200000000,  0.424224430000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.133343170000000,  0.744039800000000,  0.924224430000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.610696640000000,  0.866656830000000,  0.924224430000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.255960200000000,  0.866656830000000,  0.424224430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.255960200000000,  0.389303360000000,  0.924224430000000 ]    mass: 15.999400    reduced_to: 48supercell:  lattice:  - [    10.917487950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.458743990000000,     9.454821910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.600897840000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.262754060000000,  0.262754060000000,  0.113376380000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.262754060000000,  0.262754060000000,  0.613376380000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.262754060000000,  0.363376380000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.262754060000000,  0.863376380000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.737245940000000,  0.000000000000000,  0.113376380000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.737245940000000,  0.000000000000000,  0.613376380000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.737245940000000,  0.113376380000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.737245940000000,  0.613376380000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.243108415000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.743108415000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.243108415000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.743108415000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.737245940000000,  0.737245940000000,  0.363376380000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.737245940000000,  0.737245940000000,  0.863376380000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.262754060000000,  0.000000000000000,  0.363376380000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.262754060000000,  0.000000000000000,  0.863376380000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.493108415000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.993108415000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.493108415000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.993108415000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Re # 21    coordinates: [  0.390400130000000,  0.390400130000000,  0.390711190000000 ]    mass: 186.207000    reduced_to: 21  - symbol: Re # 22    coordinates: [  0.390400130000000,  0.390400130000000,  0.890711190000000 ]    mass: 186.207000    reduced_to: 21  - symbol: Re # 23    coordinates: [  0.000000000000000,  0.390400130000000,  0.140711190000000 ]    mass: 186.207000    reduced_to: 23  - symbol: Re # 24    coordinates: [  0.000000000000000,  0.390400130000000,  0.640711190000000 ]    mass: 186.207000    reduced_to: 23  - symbol: Re # 25    coordinates: [  0.000000000000000,  0.609599870000000,  0.390711190000000 ]    mass: 186.207000    reduced_to: 25  - symbol: Re # 26    coordinates: [  0.000000000000000,  0.609599870000000,  0.890711190000000 ]    mass: 186.207000    reduced_to: 25  - symbol: Re # 27    coordinates: [  0.390400130000000,  0.000000000000000,  0.140711190000000 ]    mass: 186.207000    reduced_to: 27  - symbol: Re # 28    coordinates: [  0.390400130000000,  0.000000000000000,  0.640711190000000 ]    mass: 186.207000    reduced_to: 27  - symbol: Re # 29    coordinates: [  0.609599870000000,  0.609599870000000,  0.140711190000000 ]    mass: 186.207000    reduced_to: 29  - symbol: Re # 30    coordinates: [  0.609599870000000,  0.609599870000000,  0.640711190000000 ]    mass: 186.207000    reduced_to: 29  - symbol: Re # 31    coordinates: [  0.609599870000000,  0.000000000000000,  0.390711190000000 ]    mass: 186.207000    reduced_to: 31  - symbol: Re # 32    coordinates: [  0.609599870000000,  0.000000000000000,  0.890711190000000 ]    mass: 186.207000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.467225475000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.967225475000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.217225475000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.717225475000000 ]    mass: 35.453000    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.131716250000000,  0.553189720000000,  0.370222165000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.131716250000000,  0.553189720000000,  0.870222165000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.389303360000000,  0.255960200000000,  0.462112215000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.389303360000000,  0.255960200000000,  0.962112215000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.866656830000000,  0.610696640000000,  0.462112215000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.866656830000000,  0.610696640000000,  0.962112215000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.133343170000000,  0.389303360000000,  0.212112215000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.133343170000000,  0.389303360000000,  0.712112215000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.707589450000000,  0.707589450000000,  0.051479565000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.707589450000000,  0.707589450000000,  0.551479565000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.421473460000000,  0.868283750000000,  0.370222165000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.421473460000000,  0.868283750000000,  0.870222165000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.131716250000000,  0.578526540000000,  0.120222165000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.131716250000000,  0.578526540000000,  0.620222165000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.446810280000000,  0.578526540000000,  0.370222165000000 ]    mass: 15.999400    reduced_to: 51  - 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