# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4a4bf47-3ab1-4630-a1a1-beaae42ff13a/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 KHfPdF7 / Pnna (52) / materials id 17429](https://mdr.nims.go.jp/datasets/96bf0c08-1758-49d7-99b0-0e83000a3839)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.527785070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.176744360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.231296700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.545805070000000,  0.171850450000000,  0.939056300000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.954194930000000,  0.828149550000000,  0.939056300000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.954194930000000,  0.671850450000000,  0.560943700000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.545805070000000,  0.328149550000000,  0.560943700000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.454194930000000,  0.828149550000000,  0.060943700000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.045805070000000,  0.171850450000000,  0.060943700000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.045805070000000,  0.328149550000000,  0.439056300000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.454194930000000,  0.671850450000000,  0.439056300000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.092549120000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.407450880000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.907450880000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.592549120000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.239011450000000,  0.818007070000000,  0.920535040000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.260988550000000,  0.181992930000000,  0.920535040000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.260988550000000,  0.318007070000000,  0.579464960000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.239011450000000,  0.681992930000000,  0.579464960000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.760988550000000,  0.181992930000000,  0.079464960000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.739011450000000,  0.818007070000000,  0.079464960000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.739011450000000,  0.681992930000000,  0.420535040000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.760988550000000,  0.318007070000000,  0.420535040000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.111135350000000,  0.057936940000000,  0.617481320000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.388864650000000,  0.942063060000000,  0.617481320000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.388864650000000,  0.557936940000000,  0.882518680000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.111135350000000,  0.442063060000000,  0.882518680000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.888864650000000,  0.942063060000000,  0.382518680000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.611135350000000,  0.057936940000000,  0.382518680000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.611135350000000,  0.442063060000000,  0.117481320000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.888864650000000,  0.557936940000000,  0.117481320000000 ]    mass: 18.998403  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.269732180000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.250000000000000,  0.500000000000000,  0.230267820000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.750000000000000,  0.000000000000000,  0.730267820000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.769732180000000 ]    mass: 39.098300  - symbol: Pd # 33    coordinates: [  0.592213490000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000  - symbol: Pd # 34    coordinates: [  0.907786510000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000  - symbol: Pd # 35    coordinates: [  0.407786510000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000  - symbol: Pd # 36    coordinates: [  0.092213490000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000  - symbol: Hf # 37    coordinates: [  0.407150070000000,  0.750000000000000,  0.750000000000000 ]    mass: 178.490000  - symbol: Hf # 38    coordinates: [  0.092849930000000,  0.250000000000000,  0.750000000000000 ]    mass: 178.490000  - symbol: Hf # 39    coordinates: [  0.592849930000000,  0.250000000000000,  0.250000000000000 ]    mass: 178.490000  - symbol: Hf # 40    coordinates: [  0.907150070000000,  0.750000000000000,  0.250000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.094986741593880,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.108971107919149,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.160480241616484 ] # c*unit_cell:  lattice:  - [    10.527785070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.176744360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.231296700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.545805070000000,  0.171850450000000,  0.939056300000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.954194930000000,  0.828149550000000,  0.939056300000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.954194930000000,  0.671850450000000,  0.560943700000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.545805070000000,  0.328149550000000,  0.560943700000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.454194930000000,  0.828149550000000,  0.060943700000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.045805070000000,  0.171850450000000,  0.060943700000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.045805070000000,  0.328149550000000,  0.439056300000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.454194930000000,  0.671850450000000,  0.439056300000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.092549120000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.407450880000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.907450880000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.592549120000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.239011450000000,  0.818007070000000,  0.920535040000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.260988550000000,  0.181992930000000,  0.920535040000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.260988550000000,  0.318007070000000,  0.579464960000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.239011450000000,  0.681992930000000,  0.579464960000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.760988550000000,  0.181992930000000,  0.079464960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.739011450000000,  0.818007070000000,  0.079464960000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.739011450000000,  0.681992930000000,  0.420535040000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.760988550000000,  0.318007070000000,  0.420535040000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.111135350000000,  0.057936940000000,  0.617481320000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.388864650000000,  0.942063060000000,  0.617481320000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.388864650000000,  0.557936940000000,  0.882518680000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.111135350000000,  0.442063060000000,  0.882518680000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.888864650000000,  0.942063060000000,  0.382518680000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.611135350000000,  0.057936940000000,  0.382518680000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.611135350000000,  0.442063060000000,  0.117481320000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.888864650000000,  0.557936940000000,  0.117481320000000 ]    mass: 18.998403    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.269732180000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.250000000000000,  0.500000000000000,  0.230267820000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.750000000000000,  0.000000000000000,  0.730267820000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.769732180000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Pd # 33    coordinates: [  0.592213490000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 34    coordinates: [  0.907786510000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 34  - symbol: Pd # 35    coordinates: [  0.407786510000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 35  - symbol: Pd # 36    coordinates: [  0.092213490000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 36  - symbol: Hf # 37    coordinates: [  0.407150070000000,  0.750000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 37  - symbol: Hf # 38    coordinates: [  0.092849930000000,  0.250000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 38  - symbol: Hf # 39    coordinates: [  0.592849930000000,  0.250000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 39  - symbol: Hf # 40    coordinates: [  0.907150070000000,  0.750000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 40supercell:  lattice:  - [    10.527785070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.176744360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.462593399999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.545805070000000,  0.171850450000000,  0.469528150000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.545805070000000,  0.171850450000000,  0.969528150000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.954194930000000,  0.828149550000000,  0.469528150000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.954194930000000,  0.828149550000000,  0.969528150000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.954194930000000,  0.671850450000000,  0.280471850000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.954194930000000,  0.671850450000000,  0.780471850000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.545805070000000,  0.328149550000000,  0.280471850000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.545805070000000,  0.328149550000000,  0.780471850000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.454194930000000,  0.828149550000000,  0.030471850000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.454194930000000,  0.828149550000000,  0.530471850000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.045805070000000,  0.171850450000000,  0.030471850000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.045805070000000,  0.171850450000000,  0.530471850000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.045805070000000,  0.328149550000000,  0.219528150000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.045805070000000,  0.328149550000000,  0.719528150000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.454194930000000,  0.671850450000000,  0.219528150000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.454194930000000,  0.671850450000000,  0.719528150000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.092549120000000,  0.750000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.092549120000000,  0.750000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.407450880000000,  0.250000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.407450880000000,  0.250000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.907450880000000,  0.250000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.907450880000000,  0.250000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.592549120000000,  0.750000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.592549120000000,  0.750000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.239011450000000,  0.818007070000000,  0.460267520000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.239011450000000,  0.818007070000000,  0.960267520000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.260988550000000,  0.181992930000000,  0.460267520000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.260988550000000,  0.181992930000000,  0.960267520000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.260988550000000,  0.318007070000000,  0.289732480000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.260988550000000,  0.318007070000000,  0.789732480000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.239011450000000,  0.681992930000000,  0.289732480000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.239011450000000,  0.681992930000000,  0.789732480000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.760988550000000,  0.181992930000000,  0.039732480000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.760988550000000,  0.181992930000000,  0.539732480000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.739011450000000,  0.818007070000000,  0.039732480000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.739011450000000,  0.818007070000000,  0.539732480000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.739011450000000,  0.681992930000000,  0.210267520000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.739011450000000,  0.681992930000000,  0.710267520000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.760988550000000,  0.318007070000000,  0.210267520000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.760988550000000,  0.318007070000000,  0.710267520000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.111135350000000,  0.057936940000000,  0.308740660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.111135350000000,  0.057936940000000,  0.808740660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.388864650000000,  0.942063060000000,  0.308740660000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.388864650000000,  0.942063060000000,  0.808740660000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.388864650000000,  0.557936940000000,  0.441259340000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.388864650000000,  0.557936940000000,  0.941259340000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.111135350000000,  0.442063060000000,  0.441259340000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.111135350000000,  0.442063060000000,  0.941259340000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.888864650000000,  0.942063060000000,  0.191259340000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.888864650000000,  0.942063060000000,  0.691259340000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.611135350000000,  0.057936940000000,  0.191259340000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.611135350000000,  0.057936940000000,  0.691259340000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 53    coordinates: [  0.611135350000000,  0.442063060000000,  0.058740660000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.611135350000000,  0.442063060000000,  0.558740660000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.888864650000000,  0.557936940000000,  0.058740660000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.888864650000000,  0.557936940000000,  0.558740660000000 ]    mass: 18.998403    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.134866090000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.250000000000000,  0.000000000000000,  0.634866090000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.115133910000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.250000000000000,  0.500000000000000,  0.615133910000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 61    coordinates: [  0.750000000000000,  0.000000000000000,  0.365133910000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.865133910000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.750000000000000,  0.500000000000000,  0.384866090000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.884866090000000 ]    mass: 39.098300    reduced_to: 63  - symbol: Pd # 65    coordinates: [  0.592213490000000,  0.750000000000000,  0.125000000000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 66    coordinates: [  0.592213490000000,  0.750000000000000,  0.625000000000000 ]    mass: 106.420000    reduced_to: 65  - 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