# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2afa96c-8c31-443a-bcfb-50c75e1c4fba/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 KSmS2 / R-3m (166) / materials id 15783](https://mdr.nims.go.jp/datasets/a638bd94-cee1-4e7b-b878-4466add13df8)

## 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:  - [     2.044621696666669,     1.180462883333332,     7.298958466666659 ] # a  - [    -2.044621693333331,     1.180462883333332,     7.298958466666659 ] # b  - [    -0.000000003333331,    -2.360925766666668,     7.298958466666659 ] # c  points:  - symbol: S  # 1    coordinates: [  0.735165920000000,  0.735165920000002,  0.735165920000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.264834070000000,  0.264834080000003,  0.264834070000000 ]    mass: 32.065000  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.499999990000003,  0.500000000000000 ]    mass: 39.098300  - symbol: Sm # 4    coordinates: [  1.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.244544015757399,     0.141187553299828,     0.045668616262940 ] # a*  - [    -0.244544015757399,     0.141187553990359,     0.045668616262940 ] # b*  - [    -0.000000000000000,    -0.282375107290187,     0.045668616262940 ] # c*unit_cell:  lattice:  - [     4.089243390000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.044621690000000,     3.541388650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.896875399999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.931500740000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.264834080000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.598167410000000 ]    mass: 32.065000    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Sm # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 150.360000    reduced_to: 10supercell:  lattice:  - [    12.267730170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.133865070000001,    10.624165950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.896875399999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.735165920000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.931500740000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.068499260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.264834080000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.401832590000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.598167410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: K  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: Sm # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 150.360000    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.805462360000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.805462360000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.820612580000000 ]- # 2 (S)  - [ -2.805462360000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.805462360000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.820612580000000 ]- # 3 (K)  - [  1.036525880000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.036525880000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.751953360000000 ]- # 4 (Sm)  - [  4.574398840000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.574398840000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.889271810000000 ]dielectric_constant:  - [  5.741713390000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.741713380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.128634320000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0532250900000000,  0.0003451300000000,  0.0003630000000000 ]  - [   0.0055750400000000,  0.0007387500000000, -0.0004219300000000 ]  - [   0.0055577700000000, -0.0007282100000000,  0.0004257500000000 ]  - [   0.0003069400000000, -0.0023220200000000,  0.0004474100000000 ]  - [   0.0002811400000000,  0.0022986400000000, -0.0004437300000000 ]  - [   0.0006917500000000,  0.0000005600000000,  0.0000042400000000 ]  - [   0.0002870500000000, -0.0037757200000000,  0.0000239000000000 ]  - [   0.0006916300000000, -0.0000044300000000,  0.0000034700000000 ]  - [   0.0003011900000000,  0.0037788700000000, -0.0000178600000000 ]  - [  -0.0004417700000000,  0.0000032800000000,  0.0000293800000000 ]  - 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