# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c37f645f-aea8-4d63-a613-525940e2b966/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 Pr10S19 / P4_2/n (86) / materials id 561375](https://mdr.nims.go.jp/datasets/9ebe6a60-e14d-4bd8-94ab-12d1b2e1101f)

## 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: "P4_2/n"  number: 86  Hall_symbol: "P 4n -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.894112800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.894112800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.114385299999999 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.635428360000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.103780030000000,  0.194173430000000,  0.647005120000000 ]    mass: 140.907650  - symbol: Pr # 3    coordinates: [  0.603780030000000,  0.694173430000000,  0.852994880000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.097942570000000,  0.209270790000000,  0.127473200000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.597942570000000,  0.709270790000000,  0.372526800000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.194173430000000,  0.896219970000000,  0.352994880000000 ]    mass: 140.907650  - symbol: Pr # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.135428360000000 ]    mass: 140.907650  - symbol: Pr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.864571640000000 ]    mass: 140.907650  - symbol: Pr # 9    coordinates: [  0.805826570000000,  0.103780030000000,  0.352994880000000 ]    mass: 140.907650  - symbol: Pr # 10    coordinates: [  0.290729210000000,  0.597942570000000,  0.627473200000000 ]    mass: 140.907650  - symbol: Pr # 11    coordinates: [  0.396219970000000,  0.305826570000000,  0.852994880000000 ]    mass: 140.907650  - symbol: Pr # 12    coordinates: [  0.402057430000000,  0.290729210000000,  0.372526800000000 ]    mass: 140.907650  - symbol: Pr # 13    coordinates: [  0.902057430000000,  0.790729210000000,  0.127473200000000 ]    mass: 140.907650  - symbol: Pr # 14    coordinates: [  0.896219970000000,  0.805826570000000,  0.647005120000000 ]    mass: 140.907650  - symbol: Pr # 15    coordinates: [  0.694173430000000,  0.396219970000000,  0.147005120000000 ]    mass: 140.907650  - symbol: Pr # 16    coordinates: [  0.209270790000000,  0.902057430000000,  0.872526800000000 ]    mass: 140.907650  - symbol: Pr # 17    coordinates: [  0.709270790000000,  0.402057430000000,  0.627473200000000 ]    mass: 140.907650  - symbol: Pr # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.364571640000000 ]    mass: 140.907650  - symbol: Pr # 19    coordinates: [  0.305826570000000,  0.603780030000000,  0.147005120000000 ]    mass: 140.907650  - symbol: Pr # 20    coordinates: [  0.790729210000000,  0.097942570000000,  0.872526800000000 ]    mass: 140.907650  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.683925240000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.719790660000000,  0.943529310000000,  0.501253750000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.639546210000000,  0.172473010000000,  0.499869740000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.597587160000000,  0.700070820000000,  0.675700910000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.556470690000000,  0.219790660000000,  0.001253750000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.700070820000000,  0.402412840000000,  0.324299090000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.056470690000000,  0.719790660000000,  0.498746250000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.902412840000000,  0.799929180000000,  0.824299090000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.672473010000000,  0.860453790000000,  0.999869740000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.780209340000000,  0.556470690000000,  0.998746250000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.139546210000000,  0.672473010000000,  0.000130260000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.897558490000000,  0.802092630000000,  0.312178260000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.200070820000000,  0.902412840000000,  0.175700910000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.302092630000000,  0.602441510000000,  0.812178260000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.219790660000000,  0.443529310000000,  0.998746250000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.102441510000000,  0.197907370000000,  0.312178260000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.299929180000000,  0.597587160000000,  0.324299090000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.280209340000000,  0.056470690000000,  0.501253750000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.860453790000000,  0.327526990000000,  0.000130260000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.943529310000000,  0.280209340000000,  0.498746250000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.097587160000000,  0.200070820000000,  0.824299090000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.327526990000000,  0.139546210000000,  0.999869740000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.316074760000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.172473010000000,  0.360453790000000,  0.500130260000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.183925240000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.827526990000000,  0.639546210000000,  0.500130260000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.397558490000000,  0.302092630000000,  0.187821740000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.360453790000000,  0.827526990000000,  0.499869740000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.602441510000000,  0.697907370000000,  0.187821740000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.443529310000000,  0.780209340000000,  0.001253750000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.799929180000000,  0.097587160000000,  0.175700910000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.197907370000000,  0.897558490000000,  0.687821740000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.697907370000000,  0.397558490000000,  0.812178260000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.402412840000000,  0.299929180000000,  0.675700910000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.816074760000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.802092630000000,  0.102441510000000,  0.687821740000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.112433923707376,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.112433923707376,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.062056354082585 ] # c*unit_cell:  lattice:  - [     8.894112800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.894112800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.114385299999999 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.635428360000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.103780030000000,  0.194173430000000,  0.647005120000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.603780030000000,  0.694173430000000,  0.852994880000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.097942570000000,  0.209270790000000,  0.127473200000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.597942570000000,  0.709270790000000,  0.372526800000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.194173430000000,  0.896219970000000,  0.352994880000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.135428360000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.864571640000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.805826570000000,  0.103780030000000,  0.352994880000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.290729210000000,  0.597942570000000,  0.627473200000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.396219970000000,  0.305826570000000,  0.852994880000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.402057430000000,  0.290729210000000,  0.372526800000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Pr # 13    coordinates: [  0.902057430000000,  0.790729210000000,  0.127473200000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 14    coordinates: [  0.896219970000000,  0.805826570000000,  0.647005120000000 ]    mass: 140.907650    reduced_to: 14  - symbol: Pr # 15    coordinates: [  0.694173430000000,  0.396219970000000,  0.147005120000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.209270790000000,  0.902057430000000,  0.872526800000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Pr # 17    coordinates: [  0.709270790000000,  0.402057430000000,  0.627473200000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.364571640000000 ]    mass: 140.907650    reduced_to: 18  - symbol: Pr # 19    coordinates: [  0.305826570000000,  0.603780030000000,  0.147005120000000 ]    mass: 140.907650    reduced_to: 19  - symbol: Pr # 20    coordinates: [  0.790729210000000,  0.097942570000000,  0.872526800000000 ]    mass: 140.907650    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.683925240000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.719790660000000,  0.943529310000000,  0.501253750000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.639546210000000,  0.172473010000000,  0.499869740000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.597587160000000,  0.700070820000000,  0.675700910000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.556470690000000,  0.219790660000000,  0.001253750000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.700070820000000,  0.402412840000000,  0.324299090000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.056470690000000,  0.719790660000000,  0.498746250000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.902412840000000,  0.799929180000000,  0.824299090000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.672473010000000,  0.860453790000000,  0.999869740000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.780209340000000,  0.556470690000000,  0.998746250000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.139546210000000,  0.672473010000000,  0.000130260000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.897558490000000,  0.802092630000000,  0.312178260000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.200070820000000,  0.902412840000000,  0.175700910000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.302092630000000,  0.602441510000000,  0.812178260000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.219790660000000,  0.443529310000000,  0.998746250000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.102441510000000,  0.197907370000000,  0.312178260000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.299929180000000,  0.597587160000000,  0.324299090000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.280209340000000,  0.056470690000000,  0.501253750000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.860453790000000,  0.327526990000000,  0.000130260000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.943529310000000,  0.280209340000000,  0.498746250000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.097587160000000,  0.200070820000000,  0.824299090000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.327526990000000,  0.139546210000000,  0.999869740000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.316074760000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.172473010000000,  0.360453790000000,  0.500130260000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.183925240000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.827526990000000,  0.639546210000000,  0.500130260000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.397558490000000,  0.302092630000000,  0.187821740000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.360453790000000,  0.827526990000000,  0.499869740000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.602441510000000,  0.697907370000000,  0.187821740000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.443529310000000,  0.780209340000000,  0.001253750000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.799929180000000,  0.097587160000000,  0.175700910000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.197907370000000,  0.897558490000000,  0.687821740000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.697907370000000,  0.397558490000000,  0.812178260000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.402412840000000,  0.299929180000000,  0.675700910000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.816074760000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.802092630000000,  0.102441510000000,  0.687821740000000 ]    mass: 32.065000    reduced_to: 58supercell:  lattice:  - [     8.894112800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.894112800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.114385299999999 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.635428360000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.103780030000000,  0.194173430000000,  0.647005120000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.603780030000000,  0.694173430000000,  0.852994880000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.097942570000000,  0.209270790000000,  0.127473200000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.597942570000000,  0.709270790000000,  0.372526800000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.194173430000000,  0.896219970000000,  0.352994880000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.135428360000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.864571640000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.805826570000000,  0.103780030000000,  0.352994880000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.290729210000000,  0.597942570000000,  0.627473200000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.396219970000000,  0.305826570000000,  0.852994880000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.402057430000000,  0.290729210000000,  0.372526800000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Pr # 13    coordinates: [  0.902057430000000,  0.790729210000000,  0.127473200000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 14    coordinates: [  0.896219970000000,  0.805826570000000,  0.647005120000000 ]    mass: 140.907650    reduced_to: 14  - symbol: Pr # 15    coordinates: [  0.694173430000000,  0.396219970000000,  0.147005120000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.209270790000000,  0.902057430000000,  0.872526800000000 ]    mass: 140.907650    reduced_to: 16  - 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