# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79c8a7d7-e0e0-4d7d-842d-8c643523b700/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 KZrSnF7 / Pmna (53) / materials id 556631](https://mdr.nims.go.jp/datasets/8e93c576-40c7-49da-8a37-b4eac4e03c8e)

## 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: "Pmna"  number: 53  Hall_symbol: "-P 2ac 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.387269760000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.938344470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.413212140000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.785778220000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.785778220000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.214221780000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.214221780000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Zr # 5    coordinates: [  0.500000000000000,  0.749277520000000,  0.085163970000000 ]    mass: 91.224000  - symbol: Zr # 6    coordinates: [  0.500000000000000,  0.250722480000000,  0.914836030000000 ]    mass: 91.224000  - symbol: Zr # 7    coordinates: [  0.000000000000000,  0.250722480000000,  0.585163970000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.000000000000000,  0.749277520000000,  0.414836030000000 ]    mass: 91.224000  - symbol: Sn # 9    coordinates: [  0.500000000000000,  0.759357290000000,  0.407840830000000 ]    mass: 118.710000  - symbol: Sn # 10    coordinates: [  0.500000000000000,  0.240642710000000,  0.592159170000000 ]    mass: 118.710000  - symbol: Sn # 11    coordinates: [  0.000000000000000,  0.240642710000000,  0.907840830000000 ]    mass: 118.710000  - symbol: Sn # 12    coordinates: [  0.000000000000000,  0.759357290000000,  0.092159170000000 ]    mass: 118.710000  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.500801970000000,  0.805306360000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.766202860000000,  0.842280790000000,  0.391240050000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.733797140000000,  0.842280790000000,  0.108759950000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.500000000000000,  0.126333190000000,  0.072498450000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.500000000000000,  0.121897150000000,  0.416078710000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.904652600000000,  0.259442910000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.095347400000000,  0.759442910000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.857091370000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.233797140000000,  0.157719210000000,  0.608759950000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.266202860000000,  0.842280790000000,  0.108759950000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.266202860000000,  0.157719210000000,  0.891240050000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.642908630000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.873666810000000,  0.927501550000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.873666810000000,  0.572498450000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.499198030000000,  0.194693640000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.499198030000000,  0.305306360000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.233797140000000,  0.842280790000000,  0.391240050000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.878102850000000,  0.916078710000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.878102850000000,  0.583921290000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.904652600000000,  0.240557090000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.121897150000000,  0.083921290000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.095347400000000,  0.740557090000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.500801970000000,  0.694693640000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.126333190000000,  0.427501550000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.357091370000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.142908630000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.733797140000000,  0.157719210000000,  0.891240050000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.766202860000000,  0.157719210000000,  0.608759950000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.119228310119359,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.168397102096706,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080559325718573 ] # c*unit_cell:  lattice:  - [     8.387269760000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.938344470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.413212140000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.785778220000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.785778220000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.214221780000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.214221780000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.500000000000000,  0.749277520000000,  0.085163970000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.500000000000000,  0.250722480000000,  0.914836030000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 7    coordinates: [  0.000000000000000,  0.250722480000000,  0.585163970000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.000000000000000,  0.749277520000000,  0.414836030000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.500000000000000,  0.759357290000000,  0.407840830000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.500000000000000,  0.240642710000000,  0.592159170000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.000000000000000,  0.240642710000000,  0.907840830000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 12    coordinates: [  0.000000000000000,  0.759357290000000,  0.092159170000000 ]    mass: 118.710000    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.500801970000000,  0.805306360000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.766202860000000,  0.842280790000000,  0.391240050000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.733797140000000,  0.842280790000000,  0.108759950000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.500000000000000,  0.126333190000000,  0.072498450000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.500000000000000,  0.121897150000000,  0.416078710000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.904652600000000,  0.259442910000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.095347400000000,  0.759442910000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.857091370000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.233797140000000,  0.157719210000000,  0.608759950000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.266202860000000,  0.842280790000000,  0.108759950000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.266202860000000,  0.157719210000000,  0.891240050000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.642908630000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.873666810000000,  0.927501550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.873666810000000,  0.572498450000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.499198030000000,  0.194693640000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.499198030000000,  0.305306360000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.233797140000000,  0.842280790000000,  0.391240050000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.878102850000000,  0.916078710000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.878102850000000,  0.583921290000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.904652600000000,  0.240557090000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.121897150000000,  0.083921290000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.095347400000000,  0.740557090000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.500801970000000,  0.694693640000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.126333190000000,  0.427501550000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.357091370000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.142908630000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.733797140000000,  0.157719210000000,  0.891240050000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.766202860000000,  0.157719210000000,  0.608759950000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [     8.387269760000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.876688939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.413212140000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.392889110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.892889110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.392889110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.892889110000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.107110890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.607110890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.107110890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.607110890000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Zr # 9    coordinates: [  0.500000000000000,  0.374638760000000,  0.085163970000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.500000000000000,  0.874638760000000,  0.085163970000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 11    coordinates: [  0.500000000000000,  0.125361240000000,  0.914836030000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.500000000000000,  0.625361240000000,  0.914836030000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 13    coordinates: [  0.000000000000000,  0.125361240000000,  0.585163970000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.000000000000000,  0.625361240000000,  0.585163970000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 15    coordinates: [  0.000000000000000,  0.374638760000000,  0.414836030000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 16    coordinates: [  0.000000000000000,  0.874638760000000,  0.414836030000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Sn # 17    coordinates: [  0.500000000000000,  0.379678645000000,  0.407840830000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.500000000000000,  0.879678645000000,  0.407840830000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 19    coordinates: [  0.500000000000000,  0.120321355000000,  0.592159170000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 20    coordinates: [  0.500000000000000,  0.620321355000000,  0.592159170000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 21    coordinates: [  0.000000000000000,  0.120321355000000,  0.907840830000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 22    coordinates: [  0.000000000000000,  0.620321355000000,  0.907840830000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 23    coordinates: [  0.000000000000000,  0.379678645000000,  0.092159170000000 ]    mass: 118.710000    reduced_to: 23  - symbol: Sn # 24    coordinates: [  0.000000000000000,  0.879678645000000,  0.092159170000000 ]    mass: 118.710000    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.250400985000000,  0.805306360000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.750400985000000,  0.805306360000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.766202860000000,  0.421140395000000,  0.391240050000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.766202860000000,  0.921140395000000,  0.391240050000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.733797140000000,  0.421140395000000,  0.108759950000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.733797140000000,  0.921140395000000,  0.108759950000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.063166595000000,  0.072498450000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.563166595000000,  0.072498450000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.500000000000000,  0.060948575000000,  0.416078710000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.500000000000000,  0.560948575000000,  0.416078710000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.452326300000000,  0.259442910000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.952326300000000,  0.259442910000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.500000000000000,  0.047673700000000,  0.759442910000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.547673700000000,  0.759442910000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.857091370000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.857091370000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.233797140000000,  0.078859605000000,  0.608759950000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.233797140000000,  0.578859605000000,  0.608759950000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.266202860000000,  0.421140395000000,  0.108759950000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.266202860000000,  0.921140395000000,  0.108759950000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.266202860000000,  0.078859605000000,  0.891240050000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.266202860000000,  0.578859605000000,  0.891240050000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.642908630000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.642908630000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.500000000000000,  0.436833405000000,  0.927501550000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.936833405000000,  0.927501550000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.000000000000000,  0.436833405000000,  0.572498450000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.000000000000000,  0.936833405000000,  0.572498450000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 53    coordinates: [  0.500000000000000,  0.249599015000000,  0.194693640000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.749599015000000,  0.194693640000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.249599015000000,  0.305306360000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.000000000000000,  0.749599015000000,  0.305306360000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.233797140000000,  0.421140395000000,  0.391240050000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.233797140000000,  0.921140395000000,  0.391240050000000 ]    mass: 18.998403    reduced_to: 57  - 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