# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/098264d2-a4bc-4ae6-a535-220ad027f056/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 HfI4 / C2/c (15) / materials id 569059](https://mdr.nims.go.jp/datasets/4a591980-6b1b-4d2c-a4ab-b374d2180038)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.915238440000000,    -5.922070500000000,    -0.103570030000000 ] # a  - [     5.915238440000000,     5.922070500000000,    -0.103570030000000 ] # b  - [    -5.485333000000000,     0.000000000000000,    11.566790170000001 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.060921710000000,  0.786589250000000,  0.875210230000000 ]    mass: 178.490000  - symbol: Hf # 2    coordinates: [  0.786589250000000,  0.060921710000000,  0.375210230000000 ]    mass: 178.490000  - symbol: Hf # 3    coordinates: [  0.939078290000000,  0.213410750000000,  0.124789770000000 ]    mass: 178.490000  - symbol: Hf # 4    coordinates: [  0.213410750000000,  0.939078290000000,  0.624789770000000 ]    mass: 178.490000  - symbol: I  # 5    coordinates: [  0.051275000000000,  0.822356020000000,  0.379691420000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.056930690000000,  0.286703250000000,  0.370209820000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.713296750000000,  0.943069310000000,  0.129790180000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.569047570000000,  0.814564390000000,  0.363046070000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.185435610000000,  0.430952430000000,  0.136953930000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.943069310000000,  0.713296750000000,  0.629790180000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.688870550000000,  0.413955410000000,  0.113965730000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.177643980000000,  0.948725000000000,  0.120308580000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.430952430000000,  0.185435610000000,  0.636953930000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.814564390000000,  0.569047570000000,  0.863046070000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.413955410000000,  0.688870550000000,  0.613965730000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.586044590000000,  0.311129450000000,  0.386034270000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.948725000000000,  0.177643980000000,  0.620308580000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.311129450000000,  0.586044590000000,  0.886034270000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.822356020000000,  0.051275000000000,  0.879691420000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.286703250000000,  0.056930690000000,  0.870209820000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.085235181703058,    -0.084429930376547,     0.040421184104248 ] # a*  - [     0.085235181703058,     0.084429930376547,     0.040421184104248 ] # b*  - [     0.001526406236527,     0.000000000000000,     0.087178277783233 ] # c*unit_cell:  lattice:  - [    11.830476880000001,     0.000000000000000,    -0.207140060000000 ] # a  - [     0.000000000000000,    11.844141000000000,     0.000000000000000 ] # b  - [    -5.485333000000000,     0.000000000000000,    11.566790170000001 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.423755480000000,  0.362833770000000,  0.875210230000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.423755480000000,  0.637166230000000,  0.375210230000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 3    coordinates: [  0.576244520000000,  0.637166230000000,  0.124789770000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 4    coordinates: [  0.576244520000000,  0.362833770000000,  0.624789770000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 5    coordinates: [  0.923755480000000,  0.862833770000000,  0.875210230000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 6    coordinates: [  0.923755480000000,  0.137166230000000,  0.375210230000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 7    coordinates: [  0.076244520000000,  0.137166230000000,  0.124789770000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 8    coordinates: [  0.076244520000000,  0.862833770000000,  0.624789770000000 ]    mass: 178.490000    reduced_to: 4  - symbol: I  # 9    coordinates: [  0.436815510000000,  0.385540510000000,  0.379691420000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.171816970000000,  0.114886280000000,  0.370209820000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.828183030000000,  0.114886280000000,  0.129790180000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.691805980000000,  0.122758410000000,  0.363046070000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.308194020000000,  0.122758410000000,  0.136953930000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.828183030000000,  0.885113720000000,  0.629790180000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.551412980000000,  0.862542430000000,  0.113965730000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.563184490000000,  0.385540510000000,  0.120308580000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.308194020000000,  0.877241590000000,  0.636953930000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.691805980000000,  0.877241590000000,  0.863046070000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.551412980000000,  0.137457570000000,  0.613965730000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.448587020000000,  0.862542430000000,  0.386034270000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.563184490000000,  0.614459490000000,  0.620308580000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.448587020000000,  0.137457570000000,  0.886034270000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.436815510000000,  0.614459490000000,  0.879691420000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.171816970000000,  0.885113720000000,  0.870209820000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.936815510000000,  0.885540510000000,  0.379691420000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 26    coordinates: [  0.671816970000000,  0.614886280000000,  0.370209820000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 27    coordinates: [  0.328183030000000,  0.614886280000000,  0.129790180000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 28    coordinates: [  0.191805980000000,  0.622758410000000,  0.363046070000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 29    coordinates: [  0.808194020000000,  0.622758410000000,  0.136953930000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 30    coordinates: [  0.328183030000000,  0.385113720000000,  0.629790180000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 31    coordinates: [  0.051412980000000,  0.362542430000000,  0.113965730000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 32    coordinates: [  0.063184490000000,  0.885540510000000,  0.120308580000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 33    coordinates: [  0.808194020000000,  0.377241590000000,  0.636953930000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 34    coordinates: [  0.191805980000000,  0.377241590000000,  0.863046070000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 35    coordinates: [  0.051412980000000,  0.637457570000000,  0.613965730000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 36    coordinates: [  0.948587020000000,  0.362542430000000,  0.386034270000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 37    coordinates: [  0.063184490000000,  0.114459490000000,  0.620308580000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 38    coordinates: [  0.948587020000000,  0.637457570000000,  0.886034270000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 39    coordinates: [  0.936815510000000,  0.114459490000000,  0.879691420000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 40    coordinates: [  0.671816970000000,  0.385113720000000,  0.870209820000000 ]    mass: 126.904470    reduced_to: 24supercell:  lattice:  - [    11.830476880000001,     0.000000000000000,    -0.207140060000000 ] # a  - [     0.000000000000000,    23.688282000000001,     0.000000000000000 ] # b  - [    -5.485333000000000,     0.000000000000000,    11.566790170000001 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.423755480000000,  0.181416885000000,  0.875210230000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.423755480000000,  0.681416885000000,  0.875210230000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 3    coordinates: [  0.423755480000000,  0.318583115000000,  0.375210230000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 4    coordinates: [  0.423755480000000,  0.818583115000000,  0.375210230000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 5    coordinates: [  0.576244520000000,  0.318583115000000,  0.124789770000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 6    coordinates: [  0.576244520000000,  0.818583115000000,  0.124789770000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 7    coordinates: [  0.576244520000000,  0.181416885000000,  0.624789770000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 8    coordinates: [  0.576244520000000,  0.681416885000000,  0.624789770000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 9    coordinates: [  0.923755480000000,  0.431416885000000,  0.875210230000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 10    coordinates: [  0.923755480000000,  0.931416885000000,  0.875210230000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 11    coordinates: [  0.923755480000000,  0.068583115000000,  0.375210230000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 12    coordinates: [  0.923755480000000,  0.568583115000000,  0.375210230000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 13    coordinates: [  0.076244520000000,  0.068583115000000,  0.124789770000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 14    coordinates: [  0.076244520000000,  0.568583115000000,  0.124789770000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 15    coordinates: [  0.076244520000000,  0.431416885000000,  0.624789770000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 16    coordinates: [  0.076244520000000,  0.931416885000000,  0.624789770000000 ]    mass: 178.490000    reduced_to: 7  - symbol: I  # 17    coordinates: [  0.436815510000000,  0.192770255000000,  0.379691420000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.436815510000000,  0.692770255000000,  0.379691420000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.171816970000000,  0.057443140000000,  0.370209820000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.171816970000000,  0.557443140000000,  0.370209820000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 21    coordinates: [  0.828183030000000,  0.057443140000000,  0.129790180000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.828183030000000,  0.557443140000000,  0.129790180000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.691805980000000,  0.061379205000000,  0.363046070000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.691805980000000,  0.561379205000000,  0.363046070000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 25    coordinates: [  0.308194020000000,  0.061379205000000,  0.136953930000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.308194020000000,  0.561379205000000,  0.136953930000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.828183030000000,  0.442556860000000,  0.629790180000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.828183030000000,  0.942556860000000,  0.629790180000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 29    coordinates: [  0.551412980000000,  0.431271215000000,  0.113965730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.551412980000000,  0.931271215000000,  0.113965730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.563184490000000,  0.192770255000000,  0.120308580000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.563184490000000,  0.692770255000000,  0.120308580000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 33    coordinates: [  0.308194020000000,  0.438620795000000,  0.636953930000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.308194020000000,  0.938620795000000,  0.636953930000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.691805980000000,  0.438620795000000,  0.863046070000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.691805980000000,  0.938620795000000,  0.863046070000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 37    coordinates: [  0.551412980000000,  0.068728785000000,  0.613965730000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.551412980000000,  0.568728785000000,  0.613965730000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.448587020000000,  0.431271215000000,  0.386034270000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.448587020000000,  0.931271215000000,  0.386034270000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 41    coordinates: [  0.563184490000000,  0.307229745000000,  0.620308580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.563184490000000,  0.807229745000000,  0.620308580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.448587020000000,  0.068728785000000,  0.886034270000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.448587020000000,  0.568728785000000,  0.886034270000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 45    coordinates: [  0.436815510000000,  0.307229745000000,  0.879691420000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.436815510000000,  0.807229745000000,  0.879691420000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.171816970000000,  0.442556860000000,  0.870209820000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.171816970000000,  0.942556860000000,  0.870209820000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 49    coordinates: [  0.936815510000000,  0.442770255000000,  0.379691420000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 50    coordinates: [  0.936815510000000,  0.942770255000000,  0.379691420000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 51    coordinates: [  0.671816970000000,  0.307443140000000,  0.370209820000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 52    coordinates: [  0.671816970000000,  0.807443140000000,  0.370209820000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 53    coordinates: [  0.328183030000000,  0.307443140000000,  0.129790180000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 54    coordinates: [  0.328183030000000,  0.807443140000000,  0.129790180000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 55    coordinates: [  0.191805980000000,  0.311379205000000,  0.363046070000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 56    coordinates: [  0.191805980000000,  0.811379205000000,  0.363046070000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 57    coordinates: [  0.808194020000000,  0.311379205000000,  0.136953930000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 58    coordinates: [  0.808194020000000,  0.811379205000000,  0.136953930000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 59    coordinates: [  0.328183030000000,  0.192556860000000,  0.629790180000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 60    coordinates: [  0.328183030000000,  0.692556860000000,  0.629790180000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 61    coordinates: [  0.051412980000000,  0.181271215000000,  0.113965730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 62    coordinates: [  0.051412980000000,  0.681271215000000,  0.113965730000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 63    coordinates: [  0.063184490000000,  0.442770255000000,  0.120308580000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 64    coordinates: [  0.063184490000000,  0.942770255000000,  0.120308580000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 65    coordinates: [  0.808194020000000,  0.188620795000000,  0.636953930000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 66    coordinates: [  0.808194020000000,  0.688620795000000,  0.636953930000000 ]    mass: 126.904470    reduced_to: 33  - 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