# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/388ad8fe-d17b-4d91-9592-da753e248311/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 NaSn2F5 / P4_2/nbc (133) / materials id 13599](https://mdr.nims.go.jp/datasets/34e6d44b-e1ab-4369-9a24-aec7b8d74c82)

## 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: "P4_2/nbc"  number: 133  Hall_symbol: "P 4n 2c -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.950897810000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.950897810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.698664559999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.807288640000000,  0.307288640000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.847266030000000,  0.412561850000000,  0.384056200000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.087438150000000,  0.652733970000000,  0.615943800000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.087438150000000,  0.347266030000000,  0.884056200000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.912561850000000,  0.652733970000000,  0.884056200000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.847266030000000,  0.587438150000000,  0.115943800000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.152733970000000,  0.412561850000000,  0.115943800000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.912561850000000,  0.347266030000000,  0.615943800000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.307288640000000,  0.807288640000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.692711360000000,  0.807288640000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.307288640000000,  0.192711360000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.692711360000000,  0.192711360000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.192711360000000,  0.692711360000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.807288640000000,  0.692711360000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.192711360000000,  0.307288640000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.152733970000000,  0.587438150000000,  0.384056200000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.371891220000000,  0.779683520000000,  0.299249140000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.371891220000000,  0.220316480000000,  0.200750860000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.628108780000000,  0.779683520000000,  0.200750860000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.720316480000000,  0.871891220000000,  0.799249140000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.279683520000000,  0.128108780000000,  0.799249140000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.279683520000000,  0.871891220000000,  0.700750860000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.628108780000000,  0.220316480000000,  0.299249140000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.347266030000000,  0.912561850000000,  0.115943800000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.779683520000000,  0.371891220000000,  0.799249140000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.128108780000000,  0.279683520000000,  0.299249140000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.871891220000000,  0.720316480000000,  0.299249140000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.779683520000000,  0.628108780000000,  0.700750860000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.220316480000000,  0.371891220000000,  0.700750860000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.220316480000000,  0.628108780000000,  0.799249140000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.871891220000000,  0.279683520000000,  0.200750860000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.128108780000000,  0.720316480000000,  0.200750860000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.587438150000000,  0.152733970000000,  0.884056200000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.347266030000000,  0.087438150000000,  0.384056200000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.652733970000000,  0.912561850000000,  0.384056200000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.587438150000000,  0.847266030000000,  0.615943800000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.412561850000000,  0.152733970000000,  0.615943800000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.412561850000000,  0.847266030000000,  0.884056200000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.652733970000000,  0.087438150000000,  0.115943800000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.720316480000000,  0.128108780000000,  0.700750860000000 ]    mass: 18.998403  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Sn # 49    coordinates: [  0.681040310000000,  0.664501490000000,  0.866837070000000 ]    mass: 118.710000  - symbol: Sn # 50    coordinates: [  0.835498510000000,  0.181040310000000,  0.366837070000000 ]    mass: 118.710000  - symbol: Sn # 51    coordinates: [  0.318959690000000,  0.664501490000000,  0.633162930000000 ]    mass: 118.710000  - symbol: Sn # 52    coordinates: [  0.318959690000000,  0.335498510000000,  0.866837070000000 ]    mass: 118.710000  - symbol: Sn # 53    coordinates: [  0.164501490000000,  0.818959690000000,  0.366837070000000 ]    mass: 118.710000  - symbol: Sn # 54    coordinates: [  0.835498510000000,  0.818959690000000,  0.133162930000000 ]    mass: 118.710000  - symbol: Sn # 55    coordinates: [  0.164501490000000,  0.181040310000000,  0.133162930000000 ]    mass: 118.710000  - symbol: Sn # 56    coordinates: [  0.681040310000000,  0.335498510000000,  0.633162930000000 ]    mass: 118.710000  - symbol: Sn # 57    coordinates: [  0.335498510000000,  0.681040310000000,  0.133162930000000 ]    mass: 118.710000  - symbol: Sn # 58    coordinates: [  0.664501490000000,  0.318959690000000,  0.133162930000000 ]    mass: 118.710000  - symbol: Sn # 59    coordinates: [  0.181040310000000,  0.835498510000000,  0.866837070000000 ]    mass: 118.710000  - symbol: Sn # 60    coordinates: [  0.181040310000000,  0.164501490000000,  0.633162930000000 ]    mass: 118.710000  - symbol: Sn # 61    coordinates: [  0.818959690000000,  0.835498510000000,  0.633162930000000 ]    mass: 118.710000  - symbol: Sn # 62    coordinates: [  0.664501490000000,  0.681040310000000,  0.366837070000000 ]    mass: 118.710000  - symbol: Sn # 63    coordinates: [  0.335498510000000,  0.318959690000000,  0.366837070000000 ]    mass: 118.710000  - symbol: Sn # 64    coordinates: [  0.818959690000000,  0.164501490000000,  0.866837070000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.111720636435240,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.111720636435240,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.072999816560221 ] # c*unit_cell:  lattice:  - [     8.950897810000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.950897810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.698664559999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.807288640000000,  0.307288640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.847266030000000,  0.412561850000000,  0.384056200000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.087438150000000,  0.652733970000000,  0.615943800000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.087438150000000,  0.347266030000000,  0.884056200000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.912561850000000,  0.652733970000000,  0.884056200000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.847266030000000,  0.587438150000000,  0.115943800000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.152733970000000,  0.412561850000000,  0.115943800000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.912561850000000,  0.347266030000000,  0.615943800000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.307288640000000,  0.807288640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.692711360000000,  0.807288640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.307288640000000,  0.192711360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.692711360000000,  0.192711360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.192711360000000,  0.692711360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.807288640000000,  0.692711360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.192711360000000,  0.307288640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.152733970000000,  0.587438150000000,  0.384056200000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.371891220000000,  0.779683520000000,  0.299249140000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.371891220000000,  0.220316480000000,  0.200750860000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.628108780000000,  0.779683520000000,  0.200750860000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.720316480000000,  0.871891220000000,  0.799249140000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.279683520000000,  0.128108780000000,  0.799249140000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.279683520000000,  0.871891220000000,  0.700750860000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.628108780000000,  0.220316480000000,  0.299249140000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.347266030000000,  0.912561850000000,  0.115943800000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.779683520000000,  0.371891220000000,  0.799249140000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.128108780000000,  0.279683520000000,  0.299249140000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.871891220000000,  0.720316480000000,  0.299249140000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.779683520000000,  0.628108780000000,  0.700750860000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.220316480000000,  0.371891220000000,  0.700750860000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.220316480000000,  0.628108780000000,  0.799249140000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.871891220000000,  0.279683520000000,  0.200750860000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.128108780000000,  0.720316480000000,  0.200750860000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.587438150000000,  0.152733970000000,  0.884056200000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.347266030000000,  0.087438150000000,  0.384056200000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.652733970000000,  0.912561850000000,  0.384056200000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.587438150000000,  0.847266030000000,  0.615943800000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.412561850000000,  0.152733970000000,  0.615943800000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.412561850000000,  0.847266030000000,  0.884056200000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.652733970000000,  0.087438150000000,  0.115943800000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.720316480000000,  0.128108780000000,  0.700750860000000 ]    mass: 18.998403    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 44  - symbol: Na # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 48  - symbol: Sn # 49    coordinates: [  0.681040310000000,  0.664501490000000,  0.866837070000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 50    coordinates: [  0.835498510000000,  0.181040310000000,  0.366837070000000 ]    mass: 118.710000    reduced_to: 50  - symbol: Sn # 51    coordinates: [  0.318959690000000,  0.664501490000000,  0.633162930000000 ]    mass: 118.710000    reduced_to: 51  - symbol: Sn # 52    coordinates: [  0.318959690000000,  0.335498510000000,  0.866837070000000 ]    mass: 118.710000    reduced_to: 52  - symbol: Sn # 53    coordinates: [  0.164501490000000,  0.818959690000000,  0.366837070000000 ]    mass: 118.710000    reduced_to: 53  - symbol: Sn # 54    coordinates: [  0.835498510000000,  0.818959690000000,  0.133162930000000 ]    mass: 118.710000    reduced_to: 54  - symbol: Sn # 55    coordinates: [  0.164501490000000,  0.181040310000000,  0.133162930000000 ]    mass: 118.710000    reduced_to: 55  - symbol: Sn # 56    coordinates: [  0.681040310000000,  0.335498510000000,  0.633162930000000 ]    mass: 118.710000    reduced_to: 56  - symbol: Sn # 57    coordinates: [  0.335498510000000,  0.681040310000000,  0.133162930000000 ]    mass: 118.710000    reduced_to: 57  - symbol: Sn # 58    coordinates: [  0.664501490000000,  0.318959690000000,  0.133162930000000 ]    mass: 118.710000    reduced_to: 58  - symbol: Sn # 59    coordinates: [  0.181040310000000,  0.835498510000000,  0.866837070000000 ]    mass: 118.710000    reduced_to: 59  - symbol: Sn # 60    coordinates: [  0.181040310000000,  0.164501490000000,  0.633162930000000 ]    mass: 118.710000    reduced_to: 60  - symbol: Sn # 61    coordinates: [  0.818959690000000,  0.835498510000000,  0.633162930000000 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 62    coordinates: [  0.664501490000000,  0.681040310000000,  0.366837070000000 ]    mass: 118.710000    reduced_to: 62  - symbol: Sn # 63    coordinates: [  0.335498510000000,  0.318959690000000,  0.366837070000000 ]    mass: 118.710000    reduced_to: 63  - symbol: Sn # 64    coordinates: [  0.818959690000000,  0.164501490000000,  0.866837070000000 ]    mass: 118.710000    reduced_to: 64supercell:  lattice:  - [     8.950897810000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.950897810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.698664559999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.807288640000000,  0.307288640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.847266030000000,  0.412561850000000,  0.384056200000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.087438150000000,  0.652733970000000,  0.615943800000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.087438150000000,  0.347266030000000,  0.884056200000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.912561850000000,  0.652733970000000,  0.884056200000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.847266030000000,  0.587438150000000,  0.115943800000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.152733970000000,  0.412561850000000,  0.115943800000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.912561850000000,  0.347266030000000,  0.615943800000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.307288640000000,  0.807288640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.692711360000000,  0.807288640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.307288640000000,  0.192711360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.692711360000000,  0.192711360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.192711360000000,  0.692711360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.807288640000000,  0.692711360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.192711360000000,  0.307288640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.152733970000000,  0.587438150000000,  0.384056200000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.371891220000000,  0.779683520000000,  0.299249140000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.371891220000000,  0.220316480000000,  0.200750860000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.628108780000000,  0.779683520000000,  0.200750860000000 ]    mass: 18.998403    reduced_to: 19  - 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