# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd12c675-804c-48ac-92c6-8ed7f2798d2e/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 PH8IN4 / Cmme (67) / materials id 643158](https://mdr.nims.go.jp/datasets/9d3b1f12-010c-4fc3-b1b8-7a0871b6e858)

## 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: "Cmme"  number: 67  Hall_symbol: "-C 2b 2"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.936006705000000,    -5.931082515000000,     0.000000000000000 ] # a  - [     5.936006705000000,     5.931082515000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.821972310000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.499155910000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500844090000000 ]    mass: 30.973762  - symbol: H  # 3    coordinates: [  0.331146240000000,  0.977326800000000,  0.265627910000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.668695230000000,  0.477389030000000,  0.263956250000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.831304770000000,  0.022610970000000,  0.263956250000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.168853760000000,  0.522673200000000,  0.265627910000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.668853760000000,  0.022673200000000,  0.734372090000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.331304770000000,  0.522610970000000,  0.736043750000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.168695230000000,  0.977389030000000,  0.736043750000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.831146240000000,  0.477326800000000,  0.734372090000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.522673200000000,  0.168853760000000,  0.734372090000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.022610970000000,  0.831304770000000,  0.736043750000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.477389030000000,  0.668695230000000,  0.736043750000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.977326800000000,  0.331146240000000,  0.734372090000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.477326800000000,  0.831146240000000,  0.265627910000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.977389030000000,  0.168695230000000,  0.263956250000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.522610970000000,  0.331304770000000,  0.263956250000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.022673200000000,  0.668853760000000,  0.265627910000000 ]    mass: 1.007940  - symbol: I  # 19    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: N  # 21    coordinates: [  0.371975190000000,  0.628024810000000,  0.654405860000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.628115770000000,  0.128115770000000,  0.652704500000000 ]    mass: 14.006700  - symbol: N  # 23    coordinates: [  0.871884230000000,  0.371884230000000,  0.652704500000000 ]    mass: 14.006700  - symbol: N  # 24    coordinates: [  0.128024810000000,  0.871975190000000,  0.654405860000000 ]    mass: 14.006700  - symbol: N  # 25    coordinates: [  0.628024810000000,  0.371975190000000,  0.345594140000000 ]    mass: 14.006700  - symbol: N  # 26    coordinates: [  0.371884230000000,  0.871884230000000,  0.347295500000000 ]    mass: 14.006700  - symbol: N  # 27    coordinates: [  0.128115770000000,  0.628115770000000,  0.347295500000000 ]    mass: 14.006700  - symbol: N  # 28    coordinates: [  0.871975190000000,  0.128024810000000,  0.345594140000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.084231710786115,    -0.084301642867971,     0.000000000000000 ] # a*  - [     0.084231710786115,     0.084301642867971,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.207384019590108 ] # c*unit_cell:  lattice:  - [    11.872013409999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.862165030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.821972310000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.499155910000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.500844090000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.750000000000000,  0.499155910000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.500844090000000 ]    mass: 30.973762    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.654236520000000,  0.323090280000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.073042130000000,  0.404346900000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.926957870000000,  0.095653100000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.345763480000000,  0.176909720000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.845763480000000,  0.176909720000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.426957870000000,  0.095653100000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.573042130000000,  0.404346900000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.154236520000000,  0.323090280000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.845763480000000,  0.323090280000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.426957870000000,  0.404346900000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.573042130000000,  0.095653100000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.154236520000000,  0.176909720000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.654236520000000,  0.176909720000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.073042130000000,  0.095653100000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.926957870000000,  0.404346900000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.345763480000000,  0.323090280000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.154236520000000,  0.823090280000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 22    coordinates: [  0.573042130000000,  0.904346900000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 23    coordinates: [  0.426957870000000,  0.595653100000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 24    coordinates: [  0.845763480000000,  0.676909720000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.345763480000000,  0.676909720000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.926957870000000,  0.595653100000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 27    coordinates: [  0.073042130000000,  0.904346900000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.654236520000000,  0.823090280000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 29    coordinates: [  0.345763480000000,  0.823090280000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.926957870000000,  0.904346900000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 31    coordinates: [  0.073042130000000,  0.595653100000000,  0.736043750000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.654236520000000,  0.676909720000000,  0.734372090000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 33    coordinates: [  0.154236520000000,  0.676909720000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 34    coordinates: [  0.573042130000000,  0.595653100000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 35    coordinates: [  0.426957870000000,  0.904346900000000,  0.263956250000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 36    coordinates: [  0.845763480000000,  0.823090280000000,  0.265627910000000 ]    mass: 1.007940    reduced_to: 20  - symbol: I  # 37    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 39    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 38  - symbol: N  # 41    coordinates: [  0.500000000000000,  0.128024810000000,  0.654405860000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.878115770000000,  0.250000000000000,  0.652704500000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 43    coordinates: [  0.121884230000000,  0.250000000000000,  0.652704500000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.500000000000000,  0.371975190000000,  0.654405860000000 ]    mass: 14.006700    reduced_to: 44  - symbol: N  # 45    coordinates: [  0.000000000000000,  0.371975190000000,  0.345594140000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.621884230000000,  0.250000000000000,  0.347295500000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.378115770000000,  0.250000000000000,  0.347295500000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.000000000000000,  0.128024810000000,  0.345594140000000 ]    mass: 14.006700    reduced_to: 48  - symbol: N  # 49    coordinates: [  0.000000000000000,  0.628024810000000,  0.654405860000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 50    coordinates: [  0.378115770000000,  0.750000000000000,  0.652704500000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 51    coordinates: [  0.621884230000000,  0.750000000000000,  0.652704500000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 52    coordinates: [  0.000000000000000,  0.871975190000000,  0.654405860000000 ]    mass: 14.006700    reduced_to: 44  - symbol: N  # 53    coordinates: [  0.500000000000000,  0.871975190000000,  0.345594140000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 54    coordinates: [  0.121884230000000,  0.750000000000000,  0.347295500000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 55    coordinates: [  0.878115770000000,  0.750000000000000,  0.347295500000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 56    coordinates: [  0.500000000000000,  0.628024810000000,  0.345594140000000 ]    mass: 14.006700    reduced_to: 48supercell:  lattice:  - [    11.872013409999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.862165030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.643944619999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.249577955000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.749577955000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.250422045000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.750422045000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.750000000000000,  0.249577955000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.750000000000000,  0.749577955000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.250422045000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.750422045000000 ]    mass: 30.973762    reduced_to: 3  - symbol: H  # 9    coordinates: [  0.654236520000000,  0.323090280000000,  0.132813955000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.654236520000000,  0.323090280000000,  0.632813955000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.073042130000000,  0.404346900000000,  0.131978125000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.073042130000000,  0.404346900000000,  0.631978125000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.926957870000000,  0.095653100000000,  0.131978125000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.926957870000000,  0.095653100000000,  0.631978125000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.345763480000000,  0.176909720000000,  0.132813955000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.345763480000000,  0.176909720000000,  0.632813955000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.845763480000000,  0.176909720000000,  0.367186045000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.845763480000000,  0.176909720000000,  0.867186045000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.426957870000000,  0.095653100000000,  0.368021875000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.426957870000000,  0.095653100000000,  0.868021875000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.573042130000000,  0.404346900000000,  0.368021875000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.573042130000000,  0.404346900000000,  0.868021875000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.154236520000000,  0.323090280000000,  0.367186045000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.154236520000000,  0.323090280000000,  0.867186045000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.845763480000000,  0.323090280000000,  0.367186045000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.845763480000000,  0.323090280000000,  0.867186045000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.426957870000000,  0.404346900000000,  0.368021875000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.426957870000000,  0.404346900000000,  0.868021875000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.573042130000000,  0.095653100000000,  0.368021875000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.573042130000000,  0.095653100000000,  0.868021875000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.154236520000000,  0.176909720000000,  0.367186045000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.154236520000000,  0.176909720000000,  0.867186045000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.654236520000000,  0.176909720000000,  0.132813955000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.654236520000000,  0.176909720000000,  0.632813955000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.073042130000000,  0.095653100000000,  0.131978125000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.073042130000000,  0.095653100000000,  0.631978125000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.926957870000000,  0.404346900000000,  0.131978125000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.926957870000000,  0.404346900000000,  0.631978125000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.345763480000000,  0.323090280000000,  0.132813955000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.345763480000000,  0.323090280000000,  0.632813955000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.154236520000000,  0.823090280000000,  0.132813955000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 42    coordinates: [  0.154236520000000,  0.823090280000000,  0.632813955000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 43    coordinates: [  0.573042130000000,  0.904346900000000,  0.131978125000000 ]    mass: 1.007940    reduced_to: 11  - 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