# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6943cf80-a0ed-4e41-9330-981174a2d08e/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 NaW6NCl18 / P6_3/m (176) / materials id 569050](https://mdr.nims.go.jp/datasets/0908528f-a8c2-4111-8dac-5417d39d7b76)

## 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_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.018689330000001,    -0.000000020000000,     0.000000000000000 ] # a  - [    -4.509344660000000,     7.810414080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.840021929999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: W  # 3    coordinates: [  0.698234940000000,  0.182556050000000,  0.835571900000000 ]    mass: 183.840000  - symbol: W  # 4    coordinates: [  0.515678890000000,  0.698234940000000,  0.335571900000000 ]    mass: 183.840000  - symbol: W  # 5    coordinates: [  0.484321110000000,  0.301765060000000,  0.664428100000000 ]    mass: 183.840000  - symbol: W  # 6    coordinates: [  0.817443950000000,  0.515678890000000,  0.835571900000000 ]    mass: 183.840000  - symbol: W  # 7    coordinates: [  0.301765060000000,  0.817443950000000,  0.335571900000000 ]    mass: 183.840000  - symbol: W  # 8    coordinates: [  0.182556050000000,  0.484321110000000,  0.164428100000000 ]    mass: 183.840000  - symbol: W  # 9    coordinates: [  0.817443950000000,  0.515678890000000,  0.664428100000000 ]    mass: 183.840000  - symbol: W  # 10    coordinates: [  0.301765060000000,  0.817443950000000,  0.164428100000000 ]    mass: 183.840000  - symbol: W  # 11    coordinates: [  0.182556050000000,  0.484321110000000,  0.335571900000000 ]    mass: 183.840000  - symbol: W  # 12    coordinates: [  0.698234940000000,  0.182556050000000,  0.664428100000000 ]    mass: 183.840000  - symbol: W  # 13    coordinates: [  0.484321110000000,  0.301765060000000,  0.835571900000000 ]    mass: 183.840000  - symbol: W  # 14    coordinates: [  0.515678890000000,  0.698234940000000,  0.164428100000000 ]    mass: 183.840000  - symbol: N  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 14.006700  - symbol: Cl # 17    coordinates: [  0.029716870000000,  0.769476940000000,  0.601535580000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.574942470000000,  0.523246290000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.523246290000000,  0.948303810000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.260239910000000,  0.029716870000000,  0.398464420000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.739760090000000,  0.970283130000000,  0.898464420000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.029716870000000,  0.769476940000000,  0.898464420000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.948303810000000,  0.425057530000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.887359490000000,  0.370825300000000,  0.928498550000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.370825300000000,  0.483465800000000,  0.428498550000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.516534200000000,  0.887359490000000,  0.428498550000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.051696190000000,  0.574942470000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.916748990000000,  0.200502740000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.230523060000000,  0.260239910000000,  0.898464420000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.260239910000000,  0.029716870000000,  0.101535580000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.970283130000000,  0.230523060000000,  0.101535580000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.112640510000000,  0.629174700000000,  0.428498550000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.483465800000000,  0.112640510000000,  0.928498550000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.769476940000000,  0.739760090000000,  0.101535580000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.769476940000000,  0.739760090000000,  0.398464420000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.083251010000000,  0.799497260000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.739760090000000,  0.970283130000000,  0.601535580000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.629174700000000,  0.516534200000000,  0.571501450000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.970283130000000,  0.230523060000000,  0.398464420000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.425057530000000,  0.476753710000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 41    coordinates: [  0.230523060000000,  0.260239910000000,  0.601535580000000 ]    mass: 35.453000  - symbol: Cl # 42    coordinates: [  0.483465800000000,  0.112640510000000,  0.571501450000000 ]    mass: 35.453000  - symbol: Cl # 43    coordinates: [  0.370825300000000,  0.483465800000000,  0.071501450000000 ]    mass: 35.453000  - symbol: Cl # 44    coordinates: [  0.716246250000000,  0.916748990000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 45    coordinates: [  0.112640510000000,  0.629174700000000,  0.071501450000000 ]    mass: 35.453000  - symbol: Cl # 46    coordinates: [  0.887359490000000,  0.370825300000000,  0.571501450000000 ]    mass: 35.453000  - symbol: Cl # 47    coordinates: [  0.283753750000000,  0.083251010000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 48    coordinates: [  0.476753710000000,  0.051696190000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 49    coordinates: [  0.200502740000000,  0.283753750000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 50    coordinates: [  0.516534200000000,  0.887359490000000,  0.071501450000000 ]    mass: 35.453000  - symbol: Cl # 51    coordinates: [  0.629174700000000,  0.516534200000000,  0.928498550000000 ]    mass: 35.453000  - symbol: Cl # 52    coordinates: [  0.799497260000000,  0.716246250000000,  0.750000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.110880856928281,     0.064017092431259,     0.000000000000000 ] # a*  - [     0.000000000283931,     0.128034185004483,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.056053742754564 ] # c*unit_cell:  lattice:  - [     9.018689330000001,    -0.000000020000000,     0.000000000000000 ] # a  - [    -4.509344660000000,     7.810414080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.840021929999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: W  # 3    coordinates: [  0.698234940000000,  0.182556050000000,  0.835571900000000 ]    mass: 183.840000    reduced_to: 3  - symbol: W  # 4    coordinates: [  0.515678890000000,  0.698234940000000,  0.335571900000000 ]    mass: 183.840000    reduced_to: 4  - symbol: W  # 5    coordinates: [  0.484321110000000,  0.301765060000000,  0.664428100000000 ]    mass: 183.840000    reduced_to: 5  - symbol: W  # 6    coordinates: [  0.817443950000000,  0.515678890000000,  0.835571900000000 ]    mass: 183.840000    reduced_to: 6  - symbol: W  # 7    coordinates: [  0.301765060000000,  0.817443950000000,  0.335571900000000 ]    mass: 183.840000    reduced_to: 7  - symbol: W  # 8    coordinates: [  0.182556050000000,  0.484321110000000,  0.164428100000000 ]    mass: 183.840000    reduced_to: 8  - symbol: W  # 9    coordinates: [  0.817443950000000,  0.515678890000000,  0.664428100000000 ]    mass: 183.840000    reduced_to: 9  - symbol: W  # 10    coordinates: [  0.301765060000000,  0.817443950000000,  0.164428100000000 ]    mass: 183.840000    reduced_to: 10  - symbol: W  # 11    coordinates: [  0.182556050000000,  0.484321110000000,  0.335571900000000 ]    mass: 183.840000    reduced_to: 11  - symbol: W  # 12    coordinates: [  0.698234940000000,  0.182556050000000,  0.664428100000000 ]    mass: 183.840000    reduced_to: 12  - symbol: W  # 13    coordinates: [  0.484321110000000,  0.301765060000000,  0.835571900000000 ]    mass: 183.840000    reduced_to: 13  - symbol: W  # 14    coordinates: [  0.515678890000000,  0.698234940000000,  0.164428100000000 ]    mass: 183.840000    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.029716870000000,  0.769476940000000,  0.601535580000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.574942470000000,  0.523246290000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.523246290000000,  0.948303810000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.260239910000000,  0.029716870000000,  0.398464420000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.739760090000000,  0.970283130000000,  0.898464420000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.029716870000000,  0.769476940000000,  0.898464420000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.948303810000000,  0.425057530000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.887359490000000,  0.370825300000000,  0.928498550000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.370825300000000,  0.483465800000000,  0.428498550000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.516534200000000,  0.887359490000000,  0.428498550000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.051696190000000,  0.574942470000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.916748990000000,  0.200502740000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.230523060000000,  0.260239910000000,  0.898464420000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.260239910000000,  0.029716870000000,  0.101535580000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.970283130000000,  0.230523060000000,  0.101535580000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.112640510000000,  0.629174700000000,  0.428498550000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.483465800000000,  0.112640510000000,  0.928498550000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.769476940000000,  0.739760090000000,  0.101535580000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.769476940000000,  0.739760090000000,  0.398464420000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.083251010000000,  0.799497260000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.739760090000000,  0.970283130000000,  0.601535580000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.629174700000000,  0.516534200000000,  0.571501450000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.970283130000000,  0.230523060000000,  0.398464420000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.425057530000000,  0.476753710000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.230523060000000,  0.260239910000000,  0.601535580000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.483465800000000,  0.112640510000000,  0.571501450000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.370825300000000,  0.483465800000000,  0.071501450000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.716246250000000,  0.916748990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.112640510000000,  0.629174700000000,  0.071501450000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.887359490000000,  0.370825300000000,  0.571501450000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.283753750000000,  0.083251010000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.476753710000000,  0.051696190000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.200502740000000,  0.283753750000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.516534200000000,  0.887359490000000,  0.071501450000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 51    coordinates: [  0.629174700000000,  0.516534200000000,  0.928498550000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.799497260000000,  0.716246250000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 52supercell:  lattice:  - [     9.018689330000001,    -0.000000020000000,     0.000000000000000 ] # a  - [    -4.509344660000000,     7.810414080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.840021929999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: W  # 3    coordinates: [  0.698234940000000,  0.182556050000000,  0.835571900000000 ]    mass: 183.840000    reduced_to: 3  - symbol: W  # 4    coordinates: [  0.515678890000000,  0.698234940000000,  0.335571900000000 ]    mass: 183.840000    reduced_to: 4  - symbol: W  # 5    coordinates: [  0.484321110000000,  0.301765060000000,  0.664428100000000 ]    mass: 183.840000    reduced_to: 5  - symbol: W  # 6    coordinates: [  0.817443950000000,  0.515678890000000,  0.835571900000000 ]    mass: 183.840000    reduced_to: 6  - symbol: W  # 7    coordinates: [  0.301765060000000,  0.817443950000000,  0.335571900000000 ]    mass: 183.840000    reduced_to: 7  - symbol: W  # 8    coordinates: [  0.182556050000000,  0.484321110000000,  0.164428100000000 ]    mass: 183.840000    reduced_to: 8  - symbol: W  # 9    coordinates: [  0.817443950000000,  0.515678890000000,  0.664428100000000 ]    mass: 183.840000    reduced_to: 9  - symbol: W  # 10    coordinates: [  0.301765060000000,  0.817443950000000,  0.164428100000000 ]    mass: 183.840000    reduced_to: 10  - symbol: W  # 11    coordinates: [  0.182556050000000,  0.484321110000000,  0.335571900000000 ]    mass: 183.840000    reduced_to: 11  - symbol: W  # 12    coordinates: [  0.698234940000000,  0.182556050000000,  0.664428100000000 ]    mass: 183.840000    reduced_to: 12  - symbol: W  # 13    coordinates: [  0.484321110000000,  0.301765060000000,  0.835571900000000 ]    mass: 183.840000    reduced_to: 13  - symbol: W  # 14    coordinates: [  0.515678890000000,  0.698234940000000,  0.164428100000000 ]    mass: 183.840000    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.029716870000000,  0.769476940000000,  0.601535580000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.574942470000000,  0.523246290000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.523246290000000,  0.948303810000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.260239910000000,  0.029716870000000,  0.398464420000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.739760090000000,  0.970283130000000,  0.898464420000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.029716870000000,  0.769476940000000,  0.898464420000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.948303810000000,  0.425057530000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.887359490000000,  0.370825300000000,  0.928498550000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.370825300000000,  0.483465800000000,  0.428498550000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.516534200000000,  0.887359490000000,  0.428498550000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.051696190000000,  0.574942470000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.916748990000000,  0.200502740000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.230523060000000,  0.260239910000000,  0.898464420000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.260239910000000,  0.029716870000000,  0.101535580000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.970283130000000,  0.230523060000000,  0.101535580000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.112640510000000,  0.629174700000000,  0.428498550000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.483465800000000,  0.112640510000000,  0.928498550000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.769476940000000,  0.739760090000000,  0.101535580000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.769476940000000,  0.739760090000000,  0.398464420000000 ]    mass: 35.453000    reduced_to: 35  - 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