# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7efb3fce-d276-4b8b-877b-490e100f9ee9/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 TbRbSe2 / R-3m (166) / materials id 10782](https://mdr.nims.go.jp/datasets/e60f1609-71d9-411a-8b56-1910c86331f6)

## 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:  - [     2.095698396666669,     1.209952033333332,     7.886654869999991 ] # a  - [    -2.095698393333331,     1.209952033333332,     7.886654869999991 ] # b  - [    -0.000000003333331,    -2.419904066666668,     7.886654869999991 ] # c  points:  - symbol: Se # 1    coordinates: [  0.232284660000000,  0.232284660000001,  0.232284660000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.767715340000000,  0.767715330000000,  0.767715340000000 ]    mass: 78.960000  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Tb # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.238583949480956,     0.137746507032904,     0.042265490100410 ] # a*  - [    -0.238583949480956,     0.137746507690186,     0.042265490100410 ] # b*  - [     0.000000000000000,    -0.275493014723091,     0.042265490100410 ] # c*unit_cell:  lattice:  - [     4.191396790000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.095698390000000,     3.629856100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.659964609999999 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.101048670000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.434382010000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.767715340000000 ]    mass: 78.960000    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: Tb # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 158.925350    reduced_to: 10  - symbol: Tb # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 10  - symbol: Tb # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 158.925350    reduced_to: 10supercell:  lattice:  - [    12.574190370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.287095170000000,    10.889568300000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.659964609999999 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.232284660000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.101048670000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.565617990000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.434382010000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.898951330000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.767715340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.767715340000000 ]    mass: 78.960000    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: Tb # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82  - symbol: Tb # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 158.925350    reduced_to: 82born_effective_charge:- # 1 (Se)  - [ -2.824452400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.824452400000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.852541760000000 ]- # 2 (Se)  - [ -2.824452400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.824452400000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.852541760000000 ]- # 3 (Rb)  - [  1.049807550000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.049807550000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.945064750000000 ]- # 4 (Tb)  - [  4.599097240000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.599097240000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.760018760000000 ]dielectric_constant:  - 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