# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5da9be52-54b4-4e5f-a5e1-241f45fac161/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 Pr3Sb5O12 / I-43m (217) / materials id 2973](https://mdr.nims.go.jp/datasets/ee70d44a-16e5-4ecf-b0e3-d4d818e80382)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.505202225000000,     5.505202225000000,     5.505202225000000 ] # a  - [     5.505202225000000,    -5.505202225000000,     5.505202225000000 ] # b  - [     5.505202225000000,     5.505202225000000,    -5.505202225000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.197345480000000,  0.000000000000000,  0.471257740000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.471257740000000,  0.197345480000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.273912260000000,  0.802654520000000,  0.802654520000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.471257740000000,  0.197345480000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.528742260000000,  0.528742260000000,  0.726087740000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.802654520000000,  0.802654520000000,  0.273912260000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.197345480000000,  0.471257740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.726087740000000,  0.528742260000000,  0.528742260000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.197345480000000,  0.471257740000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.802654520000000,  0.273912260000000,  0.802654520000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.528742260000000,  0.726087740000000,  0.528742260000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.471257740000000,  0.000000000000000,  0.197345480000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.199714780000000,  0.487301460000000,  0.487301460000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.512698540000000,  0.000000000000000,  0.712413320000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.512698540000000,  0.712413320000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.287586680000000,  0.287586680000000,  0.800285220000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.800285220000000,  0.287586680000000,  0.287586680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.487301460000000,  0.487301460000000,  0.199714780000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.712413320000000,  0.512698540000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.712413320000000,  0.000000000000000,  0.512698540000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.487301460000000,  0.199714780000000,  0.487301460000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.512698540000000,  0.712413320000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.712413320000000,  0.512698540000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.287586680000000,  0.800285220000000,  0.287586680000000 ]    mass: 15.999400  - symbol: Sb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.508616580000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.000000000000000,  0.508616580000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 27    coordinates: [  0.491383420000000,  0.491383420000000,  0.491383420000000 ]    mass: 121.760000  - symbol: Sb # 28    coordinates: [  0.508616580000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 29    coordinates: [  0.723109400000000,  0.723109400000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 30    coordinates: [  0.276890600000000,  0.276890600000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 31    coordinates: [  0.000000000000000,  0.723109400000000,  0.723109400000000 ]    mass: 121.760000  - symbol: Sb # 32    coordinates: [  0.000000000000000,  0.276890600000000,  0.276890600000000 ]    mass: 121.760000  - symbol: Sb # 33    coordinates: [  0.723109400000000,  0.000000000000000,  0.723109400000000 ]    mass: 121.760000  - symbol: Sb # 34    coordinates: [  0.276890600000000,  0.000000000000000,  0.276890600000000 ]    mass: 121.760000  - symbol: Pr # 35    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 36    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 37    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 40    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.090823184973918,     0.090823184973918 ] # a*  - [     0.090823184973918,     0.000000000000000,     0.090823184973918 ] # b*  - [     0.090823184973918,     0.090823184973918,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.010404449999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.010404449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.010404449999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136956130000000,  0.334301610000000,  0.863043870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.863043870000000,  0.136956130000000,  0.334301610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.665698390000000,  0.136956130000000,  0.136956130000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.834301610000000,  0.363043870000000,  0.636956130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.363043870000000,  0.363043870000000,  0.165698390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.136956130000000,  0.136956130000000,  0.665698390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.136956130000000,  0.863043870000000,  0.334301610000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.165698390000000,  0.363043870000000,  0.363043870000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.834301610000000,  0.636956130000000,  0.363043870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.136956130000000,  0.665698390000000,  0.136956130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.363043870000000,  0.165698390000000,  0.363043870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.863043870000000,  0.334301610000000,  0.136956130000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.387444070000000,  0.099857390000000,  0.099857390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.099857390000000,  0.612555930000000,  0.900142610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.099857390000000,  0.900142610000000,  0.612555930000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.400142610000000,  0.400142610000000,  0.887444070000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.887444070000000,  0.400142610000000,  0.400142610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.099857390000000,  0.099857390000000,  0.387444070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.900142610000000,  0.099857390000000,  0.612555930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.900142610000000,  0.612555930000000,  0.099857390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.099857390000000,  0.387444070000000,  0.099857390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.112555930000000,  0.599857390000000,  0.400142610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.112555930000000,  0.400142610000000,  0.599857390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.400142610000000,  0.887444070000000,  0.400142610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.636956130000000,  0.834301610000000,  0.363043870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.363043870000000,  0.636956130000000,  0.834301610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.165698390000000,  0.636956130000000,  0.636956130000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.334301610000000,  0.863043870000000,  0.136956130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.863043870000000,  0.863043870000000,  0.665698390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.636956130000000,  0.636956130000000,  0.165698390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.636956130000000,  0.363043870000000,  0.834301610000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.665698390000000,  0.863043870000000,  0.863043870000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.334301610000000,  0.136956130000000,  0.863043870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.636956130000000,  0.165698390000000,  0.636956130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.863043870000000,  0.665698390000000,  0.863043870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.363043870000000,  0.834301610000000,  0.636956130000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.887444070000000,  0.599857390000000,  0.599857390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.599857390000000,  0.112555930000000,  0.400142610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.599857390000000,  0.400142610000000,  0.112555930000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.900142610000000,  0.900142610000000,  0.387444070000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.387444070000000,  0.900142610000000,  0.900142610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.599857390000000,  0.599857390000000,  0.887444070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.400142610000000,  0.599857390000000,  0.112555930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.400142610000000,  0.112555930000000,  0.599857390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.599857390000000,  0.887444070000000,  0.599857390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.612555930000000,  0.099857390000000,  0.900142610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.612555930000000,  0.900142610000000,  0.099857390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.900142610000000,  0.387444070000000,  0.900142610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Sb # 49    coordinates: [  0.254308290000000,  0.254308290000000,  0.745691710000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.754308290000000,  0.245691710000000,  0.754308290000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 51    coordinates: [  0.245691710000000,  0.245691710000000,  0.245691710000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 52    coordinates: [  0.745691710000000,  0.254308290000000,  0.254308290000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.723109400000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.276890600000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 55    coordinates: [  0.223109400000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 56    coordinates: [  0.776890600000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 57    coordinates: [  0.000000000000000,  0.723109400000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 58    coordinates: [  0.000000000000000,  0.276890600000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 58  - symbol: Sb # 59    coordinates: [  0.754308290000000,  0.754308290000000,  0.245691710000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 60    coordinates: [  0.254308290000000,  0.745691710000000,  0.254308290000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 61    coordinates: [  0.745691710000000,  0.745691710000000,  0.745691710000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 62    coordinates: [  0.245691710000000,  0.754308290000000,  0.754308290000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 63    coordinates: [  0.500000000000000,  0.500000000000000,  0.223109400000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.776890600000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 65    coordinates: [  0.723109400000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 66    coordinates: [  0.276890600000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 67    coordinates: [  0.500000000000000,  0.223109400000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 68    coordinates: [  0.500000000000000,  0.776890600000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 58  - symbol: Pr # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 70  - symbol: Pr # 71    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 71  - symbol: Pr # 72    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 72  - symbol: Pr # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 74    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 74  - symbol: Pr # 75    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 76    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 70  - symbol: Pr # 77    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 71  - symbol: Pr # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 72  - symbol: Pr # 79    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 80    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 74supercell:  lattice:  - [    11.010404449999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.010404449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.010404449999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136956130000000,  0.334301610000000,  0.863043870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.863043870000000,  0.136956130000000,  0.334301610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.665698390000000,  0.136956130000000,  0.136956130000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.834301610000000,  0.363043870000000,  0.636956130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.363043870000000,  0.363043870000000,  0.165698390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.136956130000000,  0.136956130000000,  0.665698390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.136956130000000,  0.863043870000000,  0.334301610000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.165698390000000,  0.363043870000000,  0.363043870000000 ]    mass: 15.999400    reduced_to: 8  - 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