# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d9e1b1e-308d-45a5-be27-564b336a0664/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 PtF4 / Fdd2 (43) / materials id 8943](https://mdr.nims.go.jp/datasets/f10c621d-b30e-44aa-8a66-26542b135f57)

## 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: "Fdd2"  number: 43  Hall_symbol: "F 2 -2d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.751954100000000,     2.904373910000000 ] # a  - [     4.654670730000000,     0.000000000000000,     2.904373910000000 ] # b  - [     4.654670730000000,     4.751954100000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.077111240000000,  0.490032440000000,  0.244805860000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.490032440000000,  0.077111240000000,  0.188050460000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.485059990000000,  0.541858390000000,  0.691271250000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.541858390000000,  0.485059990000000,  0.281810370000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.968189630000000,  0.558728750000000,  0.708141610000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.558728750000000,  0.968189630000000,  0.764940010000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.005194140000000,  0.061949540000000,  0.172888760000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.061949540000000,  0.005194140000000,  0.759967560000000 ]    mass: 18.998403  - symbol: Pt # 9    coordinates: [  0.253937940000000,  0.253937940000000,  0.746062060000000 ]    mass: 195.084000  - symbol: Pt # 10    coordinates: [  0.503937940000000,  0.503937940000000,  0.996062060000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [    -0.107418983855814,     0.105219871547160,     0.172154142508462 ] # a*  - [     0.107418983855814,    -0.105219871547160,     0.172154142508462 ] # b*  - [     0.107418983855814,     0.105219871547160,    -0.172154142508462 ] # c*unit_cell:  lattice:  - [     9.309341460000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.503908200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.808747820000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.367419150000000,  0.160958550000000,  0.283571840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.132580850000000,  0.839041450000000,  0.783571840000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.116564820000000,  0.088165620000000,  0.513459190000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.383435180000000,  0.911834380000000,  0.013459190000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.133435180000000,  0.838165620000000,  0.263459190000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.366564820000000,  0.161834380000000,  0.763459190000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.117419150000000,  0.089041450000000,  0.033571840000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.382580850000000,  0.910958550000000,  0.533571840000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.367419150000000,  0.660958550000000,  0.783571840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.132580850000000,  0.339041450000000,  0.283571840000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 11    coordinates: [  0.116564820000000,  0.588165620000000,  0.013459190000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 12    coordinates: [  0.383435180000000,  0.411834380000000,  0.513459190000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 13    coordinates: [  0.133435180000000,  0.338165620000000,  0.763459190000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 14    coordinates: [  0.366564820000000,  0.661834380000000,  0.263459190000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 15    coordinates: [  0.117419150000000,  0.589041450000000,  0.533571840000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.382580850000000,  0.410958550000000,  0.033571840000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.867419150000000,  0.160958550000000,  0.783571840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.632580850000000,  0.839041450000000,  0.283571840000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 19    coordinates: [  0.616564820000000,  0.088165620000000,  0.013459190000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 20    coordinates: [  0.883435180000000,  0.911834380000000,  0.513459190000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 21    coordinates: [  0.633435180000000,  0.838165620000000,  0.763459190000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 22    coordinates: [  0.866564820000000,  0.161834380000000,  0.263459190000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 23    coordinates: [  0.617419150000000,  0.089041450000000,  0.533571840000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.882580850000000,  0.910958550000000,  0.033571840000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 25    coordinates: [  0.867419150000000,  0.660958550000000,  0.283571840000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.632580850000000,  0.339041450000000,  0.783571840000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.616564820000000,  0.588165620000000,  0.513459190000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.883435180000000,  0.411834380000000,  0.013459190000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.633435180000000,  0.338165620000000,  0.263459190000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.866564820000000,  0.661834380000000,  0.763459190000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.617419150000000,  0.589041450000000,  0.033571840000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.882580850000000,  0.410958550000000,  0.533571840000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Pt # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.753937940000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.503937940000000 ]    mass: 195.084000    reduced_to: 34  - symbol: Pt # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.253937940000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.003937940000000 ]    mass: 195.084000    reduced_to: 34  - symbol: Pt # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.253937940000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.003937940000000 ]    mass: 195.084000    reduced_to: 34  - symbol: Pt # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.753937940000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.503937940000000 ]    mass: 195.084000    reduced_to: 34supercell:  lattice:  - [     9.309341460000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.503908200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.617495640000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.367419150000000,  0.160958550000000,  0.141785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.367419150000000,  0.160958550000000,  0.641785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.132580850000000,  0.839041450000000,  0.391785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.132580850000000,  0.839041450000000,  0.891785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.116564820000000,  0.088165620000000,  0.256729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.116564820000000,  0.088165620000000,  0.756729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.383435180000000,  0.911834380000000,  0.006729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.383435180000000,  0.911834380000000,  0.506729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.133435180000000,  0.838165620000000,  0.131729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.133435180000000,  0.838165620000000,  0.631729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.366564820000000,  0.161834380000000,  0.381729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.366564820000000,  0.161834380000000,  0.881729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.117419150000000,  0.089041450000000,  0.016785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.117419150000000,  0.089041450000000,  0.516785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.382580850000000,  0.910958550000000,  0.266785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.382580850000000,  0.910958550000000,  0.766785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.367419150000000,  0.660958550000000,  0.391785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.367419150000000,  0.660958550000000,  0.891785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.132580850000000,  0.339041450000000,  0.141785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 20    coordinates: [  0.132580850000000,  0.339041450000000,  0.641785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 21    coordinates: [  0.116564820000000,  0.588165620000000,  0.006729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 22    coordinates: [  0.116564820000000,  0.588165620000000,  0.506729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 23    coordinates: [  0.383435180000000,  0.411834380000000,  0.256729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.383435180000000,  0.411834380000000,  0.756729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 25    coordinates: [  0.133435180000000,  0.338165620000000,  0.381729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.133435180000000,  0.338165620000000,  0.881729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 27    coordinates: [  0.366564820000000,  0.661834380000000,  0.131729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 28    coordinates: [  0.366564820000000,  0.661834380000000,  0.631729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 29    coordinates: [  0.117419150000000,  0.589041450000000,  0.266785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 30    coordinates: [  0.117419150000000,  0.589041450000000,  0.766785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 31    coordinates: [  0.382580850000000,  0.410958550000000,  0.016785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 32    coordinates: [  0.382580850000000,  0.410958550000000,  0.516785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 33    coordinates: [  0.867419150000000,  0.160958550000000,  0.391785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 34    coordinates: [  0.867419150000000,  0.160958550000000,  0.891785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 35    coordinates: [  0.632580850000000,  0.839041450000000,  0.141785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 36    coordinates: [  0.632580850000000,  0.839041450000000,  0.641785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 37    coordinates: [  0.616564820000000,  0.088165620000000,  0.006729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 38    coordinates: [  0.616564820000000,  0.088165620000000,  0.506729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 39    coordinates: [  0.883435180000000,  0.911834380000000,  0.256729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 40    coordinates: [  0.883435180000000,  0.911834380000000,  0.756729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 41    coordinates: [  0.633435180000000,  0.838165620000000,  0.381729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 42    coordinates: [  0.633435180000000,  0.838165620000000,  0.881729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 43    coordinates: [  0.866564820000000,  0.161834380000000,  0.131729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 44    coordinates: [  0.866564820000000,  0.161834380000000,  0.631729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 45    coordinates: [  0.617419150000000,  0.089041450000000,  0.266785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 46    coordinates: [  0.617419150000000,  0.089041450000000,  0.766785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 47    coordinates: [  0.882580850000000,  0.910958550000000,  0.016785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 48    coordinates: [  0.882580850000000,  0.910958550000000,  0.516785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 49    coordinates: [  0.867419150000000,  0.660958550000000,  0.141785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.867419150000000,  0.660958550000000,  0.641785920000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.632580850000000,  0.339041450000000,  0.391785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 52    coordinates: [  0.632580850000000,  0.339041450000000,  0.891785920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 53    coordinates: [  0.616564820000000,  0.588165620000000,  0.256729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 54    coordinates: [  0.616564820000000,  0.588165620000000,  0.756729595000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 55    coordinates: [  0.883435180000000,  0.411834380000000,  0.006729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 56    coordinates: [  0.883435180000000,  0.411834380000000,  0.506729595000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 57    coordinates: [  0.633435180000000,  0.338165620000000,  0.131729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.633435180000000,  0.338165620000000,  0.631729595000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.866564820000000,  0.661834380000000,  0.381729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 60    coordinates: [  0.866564820000000,  0.661834380000000,  0.881729595000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 61    coordinates: [  0.617419150000000,  0.589041450000000,  0.016785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.617419150000000,  0.589041450000000,  0.516785920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.882580850000000,  0.410958550000000,  0.266785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 64    coordinates: [  0.882580850000000,  0.410958550000000,  0.766785920000000 ]    mass: 18.998403    reduced_to: 15  - symbol: Pt # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.376968970000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.876968970000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 67    coordinates: [  0.250000000000000,  0.250000000000000,  0.251968970000000 ]    mass: 195.084000    reduced_to: 67  - symbol: Pt # 68    coordinates: [  0.250000000000000,  0.250000000000000,  0.751968970000000 ]    mass: 195.084000    reduced_to: 67  - symbol: Pt # 69    coordinates: [  0.500000000000000,  0.500000000000000,  0.126968970000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.626968970000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.001968970000000 ]    mass: 195.084000    reduced_to: 67  - symbol: Pt # 72    coordinates: [  0.250000000000000,  0.750000000000000,  0.501968970000000 ]    mass: 195.084000    reduced_to: 67  - symbol: Pt # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.126968970000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.626968970000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 75    coordinates: [  0.750000000000000,  0.250000000000000,  0.001968970000000 ]    mass: 195.084000    reduced_to: 67  - 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