# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd8ea3e5-5c27-41cf-bec3-e62f2e539c32/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 SnPCl9 / Cmme (67) / materials id 569653](https://mdr.nims.go.jp/datasets/e2f1c44b-c4ec-4e89-9e08-80526ee4df76)

## 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: "Cmme"  number: 67  Hall_symbol: "-C 2b 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.292786595000001,    -5.996498350000000,     0.000000000000000 ] # a  - [     8.292786595000001,     5.996498350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.445258580000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.096188340000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.903811660000000 ]    mass: 118.710000  - symbol: P  # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: Cl # 5    coordinates: [  0.079096190000000,  0.920903810000000,  0.273411500000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.223465040000000,  0.411231100000000,  0.676739260000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.776534960000000,  0.588768900000000,  0.323260740000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.723465040000000,  0.911231100000000,  0.323260740000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.411231100000000,  0.223465040000000,  0.323260740000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.897416210000000,  0.397416210000000,  0.910592890000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.276534960000000,  0.088768900000000,  0.676739260000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.088768900000000,  0.276534960000000,  0.323260740000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.911231100000000,  0.723465040000000,  0.676739260000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.579096190000000,  0.420903810000000,  0.726588500000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.920903810000000,  0.079096190000000,  0.726588500000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.588768900000000,  0.776534960000000,  0.676739260000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.270086450000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.602583790000000,  0.102583790000000,  0.910592890000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.420903810000000,  0.579096190000000,  0.273411500000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.397416210000000,  0.897416210000000,  0.089407110000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.729913550000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.102583790000000,  0.602583790000000,  0.089407110000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.060293363909963,    -0.083381995760909,     0.000000000000000 ] # a*  - [     0.060293363909963,     0.083381995760909,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.155152813124218 ] # c*unit_cell:  lattice:  - [    16.585573190000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.992996700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.445258580000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.096188340000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.903811660000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.096188340000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.903811660000000 ]    mass: 118.710000    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.420903810000000,  0.273411500000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.817348070000000,  0.593883030000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.682651930000000,  0.906116970000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.817348070000000,  0.093883030000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.817348070000000,  0.406116970000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.147416210000000,  0.250000000000000,  0.910592890000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.682651930000000,  0.406116970000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.682651930000000,  0.593883030000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.817348070000000,  0.906116970000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.420903810000000,  0.726588500000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.079096190000000,  0.726588500000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.682651930000000,  0.093883030000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.270086450000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.852583790000000,  0.250000000000000,  0.910592890000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.500000000000000,  0.079096190000000,  0.273411500000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.647416210000000,  0.250000000000000,  0.089407110000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.500000000000000,  0.250000000000000,  0.729913550000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.352583790000000,  0.250000000000000,  0.089407110000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.920903810000000,  0.273411500000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 28    coordinates: [  0.317348070000000,  0.093883030000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 29    coordinates: [  0.182651930000000,  0.406116970000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 30    coordinates: [  0.317348070000000,  0.593883030000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 31    coordinates: [  0.317348070000000,  0.906116970000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 32    coordinates: [  0.647416210000000,  0.750000000000000,  0.910592890000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 33    coordinates: [  0.182651930000000,  0.906116970000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 34    coordinates: [  0.182651930000000,  0.093883030000000,  0.323260740000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 35    coordinates: [  0.317348070000000,  0.406116970000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.500000000000000,  0.920903810000000,  0.726588500000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 37    coordinates: [  0.500000000000000,  0.579096190000000,  0.726588500000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 38    coordinates: [  0.182651930000000,  0.593883030000000,  0.676739260000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 39    coordinates: [  0.500000000000000,  0.750000000000000,  0.270086450000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 40    coordinates: [  0.352583790000000,  0.750000000000000,  0.910592890000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 41    coordinates: [  0.000000000000000,  0.579096190000000,  0.273411500000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 42    coordinates: [  0.147416210000000,  0.750000000000000,  0.089407110000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.729913550000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 44    coordinates: [  0.852583790000000,  0.750000000000000,  0.089407110000000 ]    mass: 35.453000    reduced_to: 26supercell:  lattice:  - [    16.585573190000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.992996700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.890517160000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.048094170000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.548094170000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.451905830000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.000000000000000,  0.250000000000000,  0.951905830000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.048094170000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.548094170000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.451905830000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.951905830000000 ]    mass: 118.710000    reduced_to: 3  - symbol: P  # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 15    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 16    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: Cl # 17    coordinates: [  0.500000000000000,  0.420903810000000,  0.136705750000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.420903810000000,  0.636705750000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.817348070000000,  0.593883030000000,  0.338369630000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.817348070000000,  0.593883030000000,  0.838369630000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.682651930000000,  0.906116970000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.682651930000000,  0.906116970000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.817348070000000,  0.093883030000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.817348070000000,  0.093883030000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.817348070000000,  0.406116970000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.817348070000000,  0.406116970000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.147416210000000,  0.250000000000000,  0.455296445000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.147416210000000,  0.250000000000000,  0.955296445000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.682651930000000,  0.406116970000000,  0.338369630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.682651930000000,  0.406116970000000,  0.838369630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.682651930000000,  0.593883030000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.682651930000000,  0.593883030000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.817348070000000,  0.906116970000000,  0.338369630000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.817348070000000,  0.906116970000000,  0.838369630000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.420903810000000,  0.363294250000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.420903810000000,  0.863294250000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.000000000000000,  0.079096190000000,  0.363294250000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.079096190000000,  0.863294250000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.682651930000000,  0.093883030000000,  0.338369630000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.682651930000000,  0.093883030000000,  0.838369630000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.135043225000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.250000000000000,  0.635043225000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.852583790000000,  0.250000000000000,  0.455296445000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.852583790000000,  0.250000000000000,  0.955296445000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.500000000000000,  0.079096190000000,  0.136705750000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.500000000000000,  0.079096190000000,  0.636705750000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.647416210000000,  0.250000000000000,  0.044703555000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.647416210000000,  0.250000000000000,  0.544703555000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 49    coordinates: [  0.500000000000000,  0.250000000000000,  0.364956775000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.864956775000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.352583790000000,  0.250000000000000,  0.044703555000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.352583790000000,  0.250000000000000,  0.544703555000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 53    coordinates: [  0.000000000000000,  0.920903810000000,  0.136705750000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 54    coordinates: [  0.000000000000000,  0.920903810000000,  0.636705750000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 55    coordinates: [  0.317348070000000,  0.093883030000000,  0.338369630000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 56    coordinates: [  0.317348070000000,  0.093883030000000,  0.838369630000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 57    coordinates: [  0.182651930000000,  0.406116970000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 58    coordinates: [  0.182651930000000,  0.406116970000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 59    coordinates: [  0.317348070000000,  0.593883030000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 60    coordinates: [  0.317348070000000,  0.593883030000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 61    coordinates: [  0.317348070000000,  0.906116970000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 62    coordinates: [  0.317348070000000,  0.906116970000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 63    coordinates: [  0.647416210000000,  0.750000000000000,  0.455296445000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 64    coordinates: [  0.647416210000000,  0.750000000000000,  0.955296445000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 65    coordinates: [  0.182651930000000,  0.906116970000000,  0.338369630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 66    coordinates: [  0.182651930000000,  0.906116970000000,  0.838369630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 67    coordinates: [  0.182651930000000,  0.093883030000000,  0.161630370000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 68    coordinates: [  0.182651930000000,  0.093883030000000,  0.661630370000000 ]    mass: 35.453000    reduced_to: 31  - 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