# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c916f92-9687-4726-9172-cc457b204cd0/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 Rb2SnTe5 / I4/mcm (140) / materials id 28520](https://mdr.nims.go.jp/datasets/1f8f0212-157b-4ee5-9022-379eac246f22)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.313024780000000,     4.313024780000000,     7.745886280000000 ] # a  - [     4.313024780000000,    -4.313024780000000,     7.745886280000000 ] # b  - [     4.313024780000000,     4.313024780000000,    -7.745886280000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Sn # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Te # 7    coordinates: [  0.958942720000000,  0.458942720000000,  0.144516460000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.458942720000000,  0.314426260000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.814426260000000,  0.958942720000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.314426260000000,  0.814426260000000,  0.855483540000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.685573740000000,  0.185573740000000,  0.144516460000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.185573740000000,  0.041057280000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.541057280000000,  0.685573740000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.041057280000000,  0.541057280000000,  0.855483540000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.115927921935102,     0.064550392547204 ] # a*  - [     0.115927921935102,     0.000000000000000,     0.064550392547204 ] # b*  - [     0.115927921935102,     0.115927921935102,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.626049560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.626049560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.491772559999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Sn # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Te # 13    coordinates: [  0.322258230000000,  0.822258230000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.177741770000000,  0.322258230000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.822258230000000,  0.677741770000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.677741770000000,  0.177741770000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.822258230000000,  0.322258230000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.677741770000000,  0.822258230000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.322258230000000,  0.177741770000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.177741770000000,  0.677741770000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.822258230000000,  0.322258230000000,  0.636684490000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 24    coordinates: [  0.677741770000000,  0.822258230000000,  0.636684490000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 25    coordinates: [  0.322258230000000,  0.177741770000000,  0.636684490000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 26    coordinates: [  0.177741770000000,  0.677741770000000,  0.636684490000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 27    coordinates: [  0.322258230000000,  0.822258230000000,  0.863315510000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 28    coordinates: [  0.177741770000000,  0.322258230000000,  0.863315510000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 29    coordinates: [  0.822258230000000,  0.677741770000000,  0.863315510000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 30    coordinates: [  0.677741770000000,  0.177741770000000,  0.863315510000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 22supercell:  lattice:  - [    17.252099120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.252099120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.491772559999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Sn # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.161129115000000,  0.411129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.661129115000000,  0.411129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.161129115000000,  0.911129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.661129115000000,  0.911129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.088870885000000,  0.161129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.588870885000000,  0.161129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 55    coordinates: [  0.088870885000000,  0.661129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 56    coordinates: [  0.588870885000000,  0.661129115000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 57    coordinates: [  0.411129115000000,  0.338870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.911129115000000,  0.338870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 59    coordinates: [  0.411129115000000,  0.838870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 60    coordinates: [  0.911129115000000,  0.838870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 61    coordinates: [  0.338870885000000,  0.088870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.838870885000000,  0.088870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 63    coordinates: [  0.338870885000000,  0.588870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 64    coordinates: [  0.838870885000000,  0.588870885000000,  0.136684490000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 65    coordinates: [  0.411129115000000,  0.161129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 66    coordinates: [  0.911129115000000,  0.161129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 67    coordinates: [  0.411129115000000,  0.661129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 68    coordinates: [  0.911129115000000,  0.661129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 69    coordinates: [  0.338870885000000,  0.411129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 70    coordinates: [  0.838870885000000,  0.411129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 71    coordinates: [  0.338870885000000,  0.911129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 72    coordinates: [  0.838870885000000,  0.911129115000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 73    coordinates: [  0.161129115000000,  0.088870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 74    coordinates: [  0.661129115000000,  0.088870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 75    coordinates: [  0.161129115000000,  0.588870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 76    coordinates: [  0.661129115000000,  0.588870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 77    coordinates: [  0.088870885000000,  0.338870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 78    coordinates: [  0.588870885000000,  0.338870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 79    coordinates: [  0.088870885000000,  0.838870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 80    coordinates: [  0.588870885000000,  0.838870885000000,  0.363315510000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 85  - 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