# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/095a1c6f-2592-4e86-97b3-144a6c66cf2a/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 Rb3AsSe16 / Fd-3 (203) / materials id 29501](https://mdr.nims.go.jp/datasets/61aa369e-fb14-41f3-a088-b7008e4cd3af)

## 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: "Fd-3"  number: 203  Hall_symbol: "F 2 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     8.247994060000000,     8.247994060000000 ] # a  - [     8.247994060000000,     0.000000000000000,     8.247994060000000 ] # b  - [     8.247994060000000,     8.247994060000000,     0.000000000000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: Se # 3    coordinates: [  0.589524370000000,  0.429017170000000,  0.803245390000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.589524370000000,  0.178213070000000,  0.429017170000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.178213070000000,  0.429017170000000,  0.589524370000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.429017170000000,  0.803245390000000,  0.589524370000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.803245390000000,  0.178213070000000,  0.589524370000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.178213070000000,  0.803245390000000,  0.429017170000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.002114980000000,  0.332628340000000,  0.332628340000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.332628340000000,  0.332628340000000,  0.002114980000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.332628340000000,  0.332628340000000,  0.332628340000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.332628340000000,  0.002114980000000,  0.332628340000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.247885020000000,  0.917371660000000,  0.917371660000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.917371660000000,  0.917371660000000,  0.247885020000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.917371660000000,  0.917371660000000,  0.917371660000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.917371660000000,  0.247885020000000,  0.917371660000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.820982830000000,  0.660475630000000,  0.071786930000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.446754610000000,  0.660475630000000,  0.820982830000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.071786930000000,  0.660475630000000,  0.446754610000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.446754610000000,  0.820982830000000,  0.071786930000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.660475630000000,  0.446754610000000,  0.071786930000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.820982830000000,  0.071786930000000,  0.446754610000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.820982830000000,  0.446754610000000,  0.660475630000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.071786930000000,  0.820982830000000,  0.660475630000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.660475630000000,  0.071786930000000,  0.820982830000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.660475630000000,  0.820982830000000,  0.446754610000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.071786930000000,  0.446754610000000,  0.820982830000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.446754610000000,  0.071786930000000,  0.660475630000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.429017170000000,  0.589524370000000,  0.178213070000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.803245390000000,  0.589524370000000,  0.429017170000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.178213070000000,  0.589524370000000,  0.803245390000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.803245390000000,  0.429017170000000,  0.178213070000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.589524370000000,  0.803245390000000,  0.178213070000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.429017170000000,  0.178213070000000,  0.803245390000000 ]    mass: 78.960000  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 37    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 85.467800  - symbol: Rb # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 85.467800  - symbol: Rb # 39    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 85.467800  - symbol: Rb # 40    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [    -0.060620800204602,     0.060620800204602,     0.060620800204602 ] # a*  - [     0.060620800204602,    -0.060620800204602,     0.060620800204602 ] # b*  - [     0.060620800204602,     0.060620800204602,    -0.060620800204602 ] # c*unit_cell:  lattice:  - [    16.495988120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.495988120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.495988120000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.116131280000000,  0.196384880000000,  0.509270770000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.803615120000000,  0.009270770000000,  0.383868720000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.009270770000000,  0.883868720000000,  0.303615120000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.696384880000000,  0.509270770000000,  0.616131280000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.883868720000000,  0.196384880000000,  0.490729230000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.616131280000000,  0.303615120000000,  0.490729230000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.832628340000000,  0.167371660000000,  0.667371660000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.167371660000000,  0.167371660000000,  0.332628340000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.832628340000000,  0.832628340000000,  0.332628340000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.667371660000000,  0.332628340000000,  0.667371660000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.917371660000000,  0.082628340000000,  0.082628340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.582628340000000,  0.082628340000000,  0.417371660000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.917371660000000,  0.417371660000000,  0.417371660000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.082628340000000,  0.917371660000000,  0.082628340000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.866131280000000,  0.446384880000000,  0.240729230000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.740729230000000,  0.133868720000000,  0.053615120000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.553615120000000,  0.259270770000000,  0.366131280000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.946384880000000,  0.259270770000000,  0.133868720000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.259270770000000,  0.866131280000000,  0.053615120000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.759270770000000,  0.133868720000000,  0.446384880000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.053615120000000,  0.740729230000000,  0.133868720000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.740729230000000,  0.366131280000000,  0.446384880000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.946384880000000,  0.240729230000000,  0.366131280000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.633868720000000,  0.053615120000000,  0.240729230000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.133868720000000,  0.946384880000000,  0.259270770000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.866131280000000,  0.053615120000000,  0.259270770000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.883868720000000,  0.803615120000000,  0.509270770000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.009270770000000,  0.116131280000000,  0.696384880000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.196384880000000,  0.990729230000000,  0.383868720000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.803615120000000,  0.990729230000000,  0.616131280000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.490729230000000,  0.383868720000000,  0.696384880000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.990729230000000,  0.116131280000000,  0.303615120000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.116131280000000,  0.696384880000000,  0.009270770000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 42    coordinates: [  0.803615120000000,  0.509270770000000,  0.883868720000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 43    coordinates: [  0.009270770000000,  0.383868720000000,  0.803615120000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 44    coordinates: [  0.696384880000000,  0.009270770000000,  0.116131280000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 45    coordinates: [  0.883868720000000,  0.696384880000000,  0.990729230000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 46    coordinates: [  0.616131280000000,  0.803615120000000,  0.990729230000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 47    coordinates: [  0.832628340000000,  0.667371660000000,  0.167371660000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 48    coordinates: [  0.167371660000000,  0.667371660000000,  0.832628340000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 49    coordinates: [  0.832628340000000,  0.332628340000000,  0.832628340000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 50    coordinates: [  0.667371660000000,  0.832628340000000,  0.167371660000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 51    coordinates: [  0.917371660000000,  0.582628340000000,  0.582628340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 52    coordinates: [  0.582628340000000,  0.582628340000000,  0.917371660000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 53    coordinates: [  0.917371660000000,  0.917371660000000,  0.917371660000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 54    coordinates: [  0.082628340000000,  0.417371660000000,  0.582628340000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 55    coordinates: [  0.866131280000000,  0.946384880000000,  0.740729230000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 56    coordinates: [  0.740729230000000,  0.633868720000000,  0.553615120000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 57    coordinates: [  0.553615120000000,  0.759270770000000,  0.866131280000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 58    coordinates: [  0.946384880000000,  0.759270770000000,  0.633868720000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 59    coordinates: [  0.259270770000000,  0.366131280000000,  0.553615120000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 60    coordinates: [  0.759270770000000,  0.633868720000000,  0.946384880000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 61    coordinates: [  0.053615120000000,  0.240729230000000,  0.633868720000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 62    coordinates: [  0.740729230000000,  0.866131280000000,  0.946384880000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 63    coordinates: [  0.946384880000000,  0.740729230000000,  0.866131280000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 64    coordinates: [  0.633868720000000,  0.553615120000000,  0.740729230000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 65    coordinates: [  0.133868720000000,  0.446384880000000,  0.759270770000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 66    coordinates: [  0.866131280000000,  0.553615120000000,  0.759270770000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 67    coordinates: [  0.883868720000000,  0.303615120000000,  0.009270770000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 68    coordinates: [  0.009270770000000,  0.616131280000000,  0.196384880000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 69    coordinates: [  0.196384880000000,  0.490729230000000,  0.883868720000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 70    coordinates: [  0.803615120000000,  0.490729230000000,  0.116131280000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 71    coordinates: [  0.490729230000000,  0.883868720000000,  0.196384880000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 72    coordinates: [  0.990729230000000,  0.616131280000000,  0.803615120000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 73    coordinates: [  0.616131280000000,  0.196384880000000,  0.009270770000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 74    coordinates: [  0.303615120000000,  0.009270770000000,  0.883868720000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 75    coordinates: [  0.509270770000000,  0.883868720000000,  0.803615120000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 76    coordinates: [  0.196384880000000,  0.509270770000000,  0.116131280000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 77    coordinates: [  0.383868720000000,  0.196384880000000,  0.990729230000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 78    coordinates: [  0.116131280000000,  0.303615120000000,  0.990729230000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 79    coordinates: [  0.332628340000000,  0.167371660000000,  0.167371660000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 80    coordinates: [  0.667371660000000,  0.167371660000000,  0.832628340000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 81    coordinates: [  0.332628340000000,  0.832628340000000,  0.832628340000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 82    coordinates: [  0.167371660000000,  0.332628340000000,  0.167371660000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 83    coordinates: [  0.417371660000000,  0.082628340000000,  0.582628340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 84    coordinates: [  0.082628340000000,  0.082628340000000,  0.917371660000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 85    coordinates: [  0.417371660000000,  0.417371660000000,  0.917371660000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 86    coordinates: [  0.582628340000000,  0.917371660000000,  0.582628340000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 87    coordinates: [  0.366131280000000,  0.446384880000000,  0.740729230000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 88    coordinates: [  0.240729230000000,  0.133868720000000,  0.553615120000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 89    coordinates: [  0.053615120000000,  0.259270770000000,  0.866131280000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 90    coordinates: [  0.446384880000000,  0.259270770000000,  0.633868720000000 ]    mass: 78.960000    reduced_to: 26  - 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