# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c02aacd3-22c8-47a4-b704-3a20a9b91e71/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 W6CCl18 / P-62c (190) / materials id 30295](https://mdr.nims.go.jp/datasets/e88abcce-9194-4b99-b0c4-6f8f83b62141)

## 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: "P-62c"  number: 190  Hall_symbol: "P -6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.116430490000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.558215240000000,     7.895060390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.817087460000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 12.010700  - symbol: Cl # 3    coordinates: [  0.697321870000000,  0.139340540000000,  0.419972300000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.860659460000000,  0.557981310000000,  0.419972300000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.442018690000000,  0.302678130000000,  0.419972300000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.302678130000000,  0.442018690000000,  0.580027700000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.442018690000000,  0.302678130000000,  0.080027700000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.697321870000000,  0.139340540000000,  0.080027700000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.860659460000000,  0.557981310000000,  0.080027700000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.139340540000000,  0.697321870000000,  0.919972300000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.557981310000000,  0.860659460000000,  0.919972300000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.557981310000000,  0.860659460000000,  0.580027700000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.473979620000000,  0.421838960000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.947859350000000,  0.526020380000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.578161040000000,  0.052140650000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.052140650000000,  0.578161040000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.526020380000000,  0.947859350000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.421838960000000,  0.473979620000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.721571310000000,  0.828779820000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.107208510000000,  0.278428690000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.171220180000000,  0.892791490000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.892791490000000,  0.171220180000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.278428690000000,  0.107208510000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.828779820000000,  0.721571310000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.704187060000000,  0.608379860000000,  0.894107690000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.904192790000000,  0.295812940000000,  0.605892310000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.391620140000000,  0.095807210000000,  0.605892310000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.391620140000000,  0.095807210000000,  0.894107690000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.904192790000000,  0.295812940000000,  0.894107690000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.095807210000000,  0.391620140000000,  0.105892310000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.295812940000000,  0.904192790000000,  0.105892310000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.608379860000000,  0.704187060000000,  0.105892310000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.704187060000000,  0.608379860000000,  0.605892310000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.608379860000000,  0.704187060000000,  0.394107690000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.095807210000000,  0.391620140000000,  0.394107690000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.295812940000000,  0.904192790000000,  0.394107690000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.302678130000000,  0.442018690000000,  0.919972300000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.139340540000000,  0.697321870000000,  0.580027700000000 ]    mass: 35.453000  - symbol: W  # 39    coordinates: [  0.507709250000000,  0.149023300000000,  0.331619540000000 ]    mass: 183.840000  - symbol: W  # 40    coordinates: [  0.850976700000000,  0.358685940000000,  0.331619540000000 ]    mass: 183.840000  - symbol: W  # 41    coordinates: [  0.641314060000000,  0.492290750000000,  0.331619540000000 ]    mass: 183.840000  - symbol: W  # 42    coordinates: [  0.492290750000000,  0.641314060000000,  0.668380460000000 ]    mass: 183.840000  - symbol: W  # 43    coordinates: [  0.641314060000000,  0.492290750000000,  0.168380460000000 ]    mass: 183.840000  - symbol: W  # 44    coordinates: [  0.507709250000000,  0.149023300000000,  0.168380460000000 ]    mass: 183.840000  - symbol: W  # 45    coordinates: [  0.850976700000000,  0.358685940000000,  0.168380460000000 ]    mass: 183.840000  - symbol: W  # 46    coordinates: [  0.149023300000000,  0.507709250000000,  0.831619540000000 ]    mass: 183.840000  - symbol: W  # 47    coordinates: [  0.358685940000000,  0.850976700000000,  0.831619540000000 ]    mass: 183.840000  - symbol: W  # 48    coordinates: [  0.358685940000000,  0.850976700000000,  0.668380460000000 ]    mass: 183.840000  - symbol: W  # 49    coordinates: [  0.149023300000000,  0.507709250000000,  0.668380460000000 ]    mass: 183.840000  - symbol: W  # 50    coordinates: [  0.492290750000000,  0.641314060000000,  0.831619540000000 ]    mass: 183.840000  reciprocal_lattice: # without 2pi  - [     0.109692055579969,     0.063330737797123,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126661475733183,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.056125896123316 ] # c*unit_cell:  lattice:  - [     9.116430490000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.558215240000000,     7.895060390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.817087460000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.697321870000000,  0.139340540000000,  0.419972300000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.860659460000000,  0.557981310000000,  0.419972300000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.442018690000000,  0.302678130000000,  0.419972300000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.302678130000000,  0.442018690000000,  0.580027700000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.442018690000000,  0.302678130000000,  0.080027700000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.697321870000000,  0.139340540000000,  0.080027700000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.860659460000000,  0.557981310000000,  0.080027700000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.139340540000000,  0.697321870000000,  0.919972300000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.557981310000000,  0.860659460000000,  0.919972300000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.557981310000000,  0.860659460000000,  0.580027700000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.473979620000000,  0.421838960000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.947859350000000,  0.526020380000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.578161040000000,  0.052140650000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.052140650000000,  0.578161040000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.526020380000000,  0.947859350000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.421838960000000,  0.473979620000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.721571310000000,  0.828779820000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.107208510000000,  0.278428690000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.171220180000000,  0.892791490000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.892791490000000,  0.171220180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.278428690000000,  0.107208510000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.828779820000000,  0.721571310000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.704187060000000,  0.608379860000000,  0.894107690000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.904192790000000,  0.295812940000000,  0.605892310000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.391620140000000,  0.095807210000000,  0.605892310000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.391620140000000,  0.095807210000000,  0.894107690000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.904192790000000,  0.295812940000000,  0.894107690000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.095807210000000,  0.391620140000000,  0.105892310000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.295812940000000,  0.904192790000000,  0.105892310000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.608379860000000,  0.704187060000000,  0.105892310000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.704187060000000,  0.608379860000000,  0.605892310000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.608379860000000,  0.704187060000000,  0.394107690000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.095807210000000,  0.391620140000000,  0.394107690000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.295812940000000,  0.904192790000000,  0.394107690000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.302678130000000,  0.442018690000000,  0.919972300000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.139340540000000,  0.697321870000000,  0.580027700000000 ]    mass: 35.453000    reduced_to: 38  - symbol: W  # 39    coordinates: [  0.507709250000000,  0.149023300000000,  0.331619540000000 ]    mass: 183.840000    reduced_to: 39  - symbol: W  # 40    coordinates: [  0.850976700000000,  0.358685940000000,  0.331619540000000 ]    mass: 183.840000    reduced_to: 40  - symbol: W  # 41    coordinates: [  0.641314060000000,  0.492290750000000,  0.331619540000000 ]    mass: 183.840000    reduced_to: 41  - symbol: W  # 42    coordinates: [  0.492290750000000,  0.641314060000000,  0.668380460000000 ]    mass: 183.840000    reduced_to: 42  - symbol: W  # 43    coordinates: [  0.641314060000000,  0.492290750000000,  0.168380460000000 ]    mass: 183.840000    reduced_to: 43  - symbol: W  # 44    coordinates: [  0.507709250000000,  0.149023300000000,  0.168380460000000 ]    mass: 183.840000    reduced_to: 44  - symbol: W  # 45    coordinates: [  0.850976700000000,  0.358685940000000,  0.168380460000000 ]    mass: 183.840000    reduced_to: 45  - symbol: W  # 46    coordinates: [  0.149023300000000,  0.507709250000000,  0.831619540000000 ]    mass: 183.840000    reduced_to: 46  - symbol: W  # 47    coordinates: [  0.358685940000000,  0.850976700000000,  0.831619540000000 ]    mass: 183.840000    reduced_to: 47  - symbol: W  # 48    coordinates: [  0.358685940000000,  0.850976700000000,  0.668380460000000 ]    mass: 183.840000    reduced_to: 48  - symbol: W  # 49    coordinates: [  0.149023300000000,  0.507709250000000,  0.668380460000000 ]    mass: 183.840000    reduced_to: 49  - symbol: W  # 50    coordinates: [  0.492290750000000,  0.641314060000000,  0.831619540000000 ]    mass: 183.840000    reduced_to: 50supercell:  lattice:  - [     9.116430490000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.558215240000000,     7.895060390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.817087460000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.697321870000000,  0.139340540000000,  0.419972300000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.860659460000000,  0.557981310000000,  0.419972300000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.442018690000000,  0.302678130000000,  0.419972300000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.302678130000000,  0.442018690000000,  0.580027700000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.442018690000000,  0.302678130000000,  0.080027700000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.697321870000000,  0.139340540000000,  0.080027700000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.860659460000000,  0.557981310000000,  0.080027700000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.139340540000000,  0.697321870000000,  0.919972300000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.557981310000000,  0.860659460000000,  0.919972300000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.557981310000000,  0.860659460000000,  0.580027700000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.473979620000000,  0.421838960000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.947859350000000,  0.526020380000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.578161040000000,  0.052140650000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.052140650000000,  0.578161040000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.526020380000000,  0.947859350000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.421838960000000,  0.473979620000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.721571310000000,  0.828779820000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.107208510000000,  0.278428690000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.171220180000000,  0.892791490000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.892791490000000,  0.171220180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.278428690000000,  0.107208510000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.828779820000000,  0.721571310000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.704187060000000,  0.608379860000000,  0.894107690000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.904192790000000,  0.295812940000000,  0.605892310000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.391620140000000,  0.095807210000000,  0.605892310000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.391620140000000,  0.095807210000000,  0.894107690000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.904192790000000,  0.295812940000000,  0.894107690000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.095807210000000,  0.391620140000000,  0.105892310000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.295812940000000,  0.904192790000000,  0.105892310000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.608379860000000,  0.704187060000000,  0.105892310000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.704187060000000,  0.608379860000000,  0.605892310000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.608379860000000,  0.704187060000000,  0.394107690000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.095807210000000,  0.391620140000000,  0.394107690000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.295812940000000,  0.904192790000000,  0.394107690000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.302678130000000,  0.442018690000000,  0.919972300000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.139340540000000,  0.697321870000000,  0.580027700000000 ]    mass: 35.453000    reduced_to: 38  - symbol: W  # 39    coordinates: [  0.507709250000000,  0.149023300000000,  0.331619540000000 ]    mass: 183.840000    reduced_to: 39  - 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