# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/469928af-2072-4e81-86b1-3067b9ba6ea5/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 KPrS2 / R-3m (166) / materials id 15782](https://mdr.nims.go.jp/datasets/ff630d5b-2d4a-4fc8-a152-890bd70d65b4)

## 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:  - [     2.089591490000002,     1.206426209999999,     7.307764019999992 ] # a  - [    -2.089591489999998,     1.206426209999999,     7.307764019999992 ] # b  - [     0.000000000000002,    -2.412852420000001,     7.307764019999992 ] # c  points:  - symbol: S  # 1    coordinates: [  0.736353060000000,  0.736353070000001,  0.736353060000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.263646940000000,  0.263646930000002,  0.263646940000000 ]    mass: 32.065000  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 39.098300  - symbol: Pr # 4    coordinates: [  1.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.239281219507646,     0.138149076408632,     0.045613587469582 ] # a*  - [    -0.239281219507646,     0.138149076408632,     0.045613587469582 ] # b*  - [    -0.000000000000000,    -0.276298152817265,     0.045613587469582 ] # c*unit_cell:  lattice:  - [     4.179182980000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.089591490000000,     3.619278630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.923292060000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.596980270000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.930313610000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.263646940000000 ]    mass: 32.065000    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Pr # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 10supercell:  lattice:  - [    12.537548940000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.268774470000000,    10.857835890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.923292060000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.403019730000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.596980270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.736353060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.930313610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.069686390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.263646940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: Pr # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82  - symbol: Pr # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 140.907650    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.841866820000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.841866820000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.836799330000000 ]- # 2 (S)  - [ -2.841866820000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.841866820000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.836799330000000 ]- # 3 (K)  - [  1.041451980000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.041451970000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.724534160000000 ]- # 4 (Pr)  - [  4.642281670000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.642281670000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.949064510000000 ]dielectric_constant:  - [  5.738959210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.738959210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.100624590000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0500626900000000,  0.0003259900000000,  0.0003524400000000 ]  - [   0.0051924600000000,  0.0007576800000000, -0.0003418700000000 ]  - [   0.0051711500000000, -0.0007532900000000,  0.0003636300000000 ]  - [   0.0001976500000000, -0.0021296300000000,  0.0004322400000000 ]  - [   0.0001752500000000,  0.0021273800000000, -0.0004288500000000 ]  - [   0.0006929100000000,  0.0000062300000000,  0.0000092200000000 ]  - [   0.0001844500000000, -0.0036455700000000,  0.0000784200000000 ]  - [   0.0006928300000000, -0.0000079000000000,  0.0000016900000000 ]  - [   0.0001885000000000,  0.0036331000000000, -0.0000773100000000 ]  - [  -0.0000864900000000, -0.0002160800000000,  0.0008557600000000 ]  - 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