# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/119582f7-c394-4984-a2c0-ed6bae6b4f9b/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 RbPrS2 / R-3m (166) / materials id 9362](https://mdr.nims.go.jp/datasets/359b23ea-b270-437c-b280-920d33fa1902)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.102169660000002,     1.213688219999999,     7.607645099999992 ] # a  - [    -2.102169659999998,     1.213688219999999,     7.607645099999992 ] # b  - [     0.000000000000002,    -2.427376440000001,     7.607645099999992 ] # c  points:  - symbol: S  # 1    coordinates: [  0.766900600000000,  0.766900590000000,  0.766900600000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.233099400000000,  0.233099400000001,  0.233099400000000 ]    mass: 32.065000  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Pr # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.237849498788789,     0.137322472048601,     0.043815573538431 ] # a*  - [    -0.237849498788789,     0.137322472048601,     0.043815573538431 ] # b*  - [    -0.000000000000000,    -0.274644944097203,     0.043815573538431 ] # c*unit_cell:  lattice:  - [     4.204339320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.102169660000000,     3.641064660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.822935300000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.233099400000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.566432740000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.899766070000000 ]    mass: 32.065000    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Pr # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 140.907650    reduced_to: 10supercell:  lattice:  - [    12.613017960000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.306508980000000,    10.923193980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.822935300000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.100233930000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.233099400000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.433567260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.566432740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.766900600000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.899766070000000 ]    mass: 32.065000    reduced_to: 10  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Pr # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 140.907650    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.899731460000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.899731460000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.913993070000000 ]- # 2 (S)  - [ -2.899731460000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.899731460000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.913993070000000 ]- # 3 (Rb)  - [  1.082328580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.082328580000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.841699240000000 ]- # 4 (Pr)  - [  4.717134340000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.717134340000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.986286900000000 ]dielectric_constant:  - [  5.791162940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.791162950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.213118760000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0485607600000000, -0.0003263200000000, -0.0002678500000000 ]  - [   0.0050042200000000, -0.0007762600000000,  0.0003403600000000 ]  - [   0.0049740000000000,  0.0007562600000000, -0.0001874200000000 ]  - [   0.0001540000000000, -0.0035374200000000,  0.0002083200000000 ]  - [   0.0001416300000000,  0.0035645800000000, -0.0000549300000000 ]  - [   0.0006994000000000,  0.0000089400000000,  0.0000767800000000 ]  - [   0.0001531900000000, -0.0020335100000000,  0.0004751000000000 ]  - [   0.0006818200000000, -0.0000052200000000,  0.0000807800000000 ]  - [   0.0001601700000000,  0.0020339700000000, -0.0003161700000000 ]  - [   0.0008600100000000,  0.0025556300000000, -0.0033425100000000 ]  - 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