# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36e57807-2bca-4489-8427-516570676ecb/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 RbSmS2 / R-3m (166) / materials id 9364](https://mdr.nims.go.jp/datasets/6bce8ea4-6590-46bf-ac24-2bc5136726dc)

## 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:  - [     2.056481330000002,     1.187310049999999,     7.599553276666658 ] # a  - [    -2.056481329999998,     1.187310049999999,     7.599553276666658 ] # b  - [     0.000000000000002,    -2.374620100000001,     7.599553276666658 ] # c  points:  - symbol: S  # 1    coordinates: [  0.768009290000000,  0.768009280000000,  0.768009290000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.231990720000000,  0.231990720000001,  0.231990720000000 ]    mass: 32.065000  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.243133741457308,     0.140373331015489,     0.043862227317596 ] # a*  - [    -0.243133741457308,     0.140373331015489,     0.043862227317596 ] # b*  - [     0.000000000000000,    -0.280746662030978,     0.043862227317596 ] # c*unit_cell:  lattice:  - [     4.112962660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.056481330000000,     3.561930150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.798659829999998 ] # c  points:  - symbol: S  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.231990720000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.565324050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.898657380000000 ]    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: Sm # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 10supercell:  lattice:  - [    12.338887979999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.169443990000000,    10.685790449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.798659829999998 ] # c  points:  - symbol: S  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.101342620000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.231990720000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.434675950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.565324050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.768009280000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.898657380000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.898657380000000 ]    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: Sm # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82  - symbol: Sm # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 150.360000    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.815770640000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.815770640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.906637480000000 ]- # 2 (S)  - [ -2.815770640000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.815770640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.906637480000000 ]- # 3 (Rb)  - [  1.053235950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.053235950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.882081700000000 ]- # 4 (Sm)  - [  4.578305320000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.578305320000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.931193260000000 ]dielectric_constant:  - 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