# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7762f1d3-05d4-4ffb-bfd5-cc522ec9802b/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 Rb3Tm2Cu4Br13 / Pn-3 (201) / materials id 623862](https://mdr.nims.go.jp/datasets/3311558f-b138-4a52-a3a3-e1cad8666b57)

## 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: "Pn-3"  number: 201  Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.862618469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.862618469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.862618469999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Tm # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 168.934210  - symbol: Cu # 11    coordinates: [  0.127434420000000,  0.127434420000000,  0.127434420000000 ]    mass: 63.546000  - symbol: Cu # 12    coordinates: [  0.372565580000000,  0.627434420000000,  0.627434420000000 ]    mass: 63.546000  - symbol: Cu # 13    coordinates: [  0.872565580000000,  0.127434420000000,  0.872565580000000 ]    mass: 63.546000  - symbol: Cu # 14    coordinates: [  0.627434420000000,  0.372565580000000,  0.627434420000000 ]    mass: 63.546000  - symbol: Cu # 15    coordinates: [  0.127434420000000,  0.872565580000000,  0.872565580000000 ]    mass: 63.546000  - symbol: Cu # 16    coordinates: [  0.372565580000000,  0.372565580000000,  0.372565580000000 ]    mass: 63.546000  - symbol: Cu # 17    coordinates: [  0.627434420000000,  0.627434420000000,  0.372565580000000 ]    mass: 63.546000  - symbol: Cu # 18    coordinates: [  0.872565580000000,  0.872565580000000,  0.127434420000000 ]    mass: 63.546000  - symbol: Br # 19    coordinates: [  0.225865000000000,  0.736240410000000,  0.500493060000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.000493060000000,  0.274135000000000,  0.236240410000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.499506940000000,  0.225865000000000,  0.263759590000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.236240410000000,  0.000493060000000,  0.274135000000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.236240410000000,  0.999506940000000,  0.725865000000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.763759590000000,  0.000493060000000,  0.725865000000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.999506940000000,  0.274135000000000,  0.763759590000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.500493060000000,  0.225865000000000,  0.736240410000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.000493060000000,  0.725865000000000,  0.763759590000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.263759590000000,  0.499506940000000,  0.225865000000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.499506940000000,  0.774135000000000,  0.736240410000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.500493060000000,  0.774135000000000,  0.263759590000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.763759590000000,  0.999506940000000,  0.274135000000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.774135000000000,  0.736240410000000,  0.499506940000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.999506940000000,  0.725865000000000,  0.236240410000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.725865000000000,  0.763759590000000,  0.000493060000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.263759590000000,  0.500493060000000,  0.774135000000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.274135000000000,  0.763759590000000,  0.999506940000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.225865000000000,  0.263759590000000,  0.499506940000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.736240410000000,  0.499506940000000,  0.774135000000000 ]    mass: 79.904000  - symbol: Br # 41    coordinates: [  0.736240410000000,  0.500493060000000,  0.225865000000000 ]    mass: 79.904000  - symbol: Br # 42    coordinates: [  0.774135000000000,  0.263759590000000,  0.500493060000000 ]    mass: 79.904000  - symbol: Br # 43    coordinates: [  0.725865000000000,  0.236240410000000,  0.999506940000000 ]    mass: 79.904000  - symbol: Br # 44    coordinates: [  0.274135000000000,  0.236240410000000,  0.000493060000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.092058834871331,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.092058834871331,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092058834871331 ] # c*unit_cell:  lattice:  - [    10.862618469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.862618469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.862618469999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Tm # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 8  - symbol: Tm # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Cu # 11    coordinates: [  0.127434420000000,  0.127434420000000,  0.127434420000000 ]    mass: 63.546000    reduced_to: 11  - symbol: Cu # 12    coordinates: [  0.372565580000000,  0.627434420000000,  0.627434420000000 ]    mass: 63.546000    reduced_to: 12  - symbol: Cu # 13    coordinates: [  0.872565580000000,  0.127434420000000,  0.872565580000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 14    coordinates: [  0.627434420000000,  0.372565580000000,  0.627434420000000 ]    mass: 63.546000    reduced_to: 14  - symbol: Cu # 15    coordinates: [  0.127434420000000,  0.872565580000000,  0.872565580000000 ]    mass: 63.546000    reduced_to: 15  - symbol: Cu # 16    coordinates: [  0.372565580000000,  0.372565580000000,  0.372565580000000 ]    mass: 63.546000    reduced_to: 16  - symbol: Cu # 17    coordinates: [  0.627434420000000,  0.627434420000000,  0.372565580000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.872565580000000,  0.872565580000000,  0.127434420000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.225865000000000,  0.736240410000000,  0.500493060000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.000493060000000,  0.274135000000000,  0.236240410000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.499506940000000,  0.225865000000000,  0.263759590000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.236240410000000,  0.000493060000000,  0.274135000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.236240410000000,  0.999506940000000,  0.725865000000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.763759590000000,  0.000493060000000,  0.725865000000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.999506940000000,  0.274135000000000,  0.763759590000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.500493060000000,  0.225865000000000,  0.736240410000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.000493060000000,  0.725865000000000,  0.763759590000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.263759590000000,  0.499506940000000,  0.225865000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.499506940000000,  0.774135000000000,  0.736240410000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.500493060000000,  0.774135000000000,  0.263759590000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.763759590000000,  0.999506940000000,  0.274135000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.774135000000000,  0.736240410000000,  0.499506940000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.999506940000000,  0.725865000000000,  0.236240410000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.725865000000000,  0.763759590000000,  0.000493060000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.263759590000000,  0.500493060000000,  0.774135000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.274135000000000,  0.763759590000000,  0.999506940000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.225865000000000,  0.263759590000000,  0.499506940000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.736240410000000,  0.499506940000000,  0.774135000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.736240410000000,  0.500493060000000,  0.225865000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.774135000000000,  0.263759590000000,  0.500493060000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 43    coordinates: [  0.725865000000000,  0.236240410000000,  0.999506940000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.274135000000000,  0.236240410000000,  0.000493060000000 ]    mass: 79.904000    reduced_to: 44supercell:  lattice:  - [    10.862618469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.862618469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.862618469999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Tm # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 8  - symbol: Tm # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Cu # 11    coordinates: [  0.127434420000000,  0.127434420000000,  0.127434420000000 ]    mass: 63.546000    reduced_to: 11  - symbol: Cu # 12    coordinates: [  0.372565580000000,  0.627434420000000,  0.627434420000000 ]    mass: 63.546000    reduced_to: 12  - symbol: Cu # 13    coordinates: [  0.872565580000000,  0.127434420000000,  0.872565580000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 14    coordinates: [  0.627434420000000,  0.372565580000000,  0.627434420000000 ]    mass: 63.546000    reduced_to: 14  - symbol: Cu # 15    coordinates: [  0.127434420000000,  0.872565580000000,  0.872565580000000 ]    mass: 63.546000    reduced_to: 15  - symbol: Cu # 16    coordinates: [  0.372565580000000,  0.372565580000000,  0.372565580000000 ]    mass: 63.546000    reduced_to: 16  - symbol: Cu # 17    coordinates: [  0.627434420000000,  0.627434420000000,  0.372565580000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.872565580000000,  0.872565580000000,  0.127434420000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.225865000000000,  0.736240410000000,  0.500493060000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.000493060000000,  0.274135000000000,  0.236240410000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.499506940000000,  0.225865000000000,  0.263759590000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.236240410000000,  0.000493060000000,  0.274135000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.236240410000000,  0.999506940000000,  0.725865000000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.763759590000000,  0.000493060000000,  0.725865000000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.999506940000000,  0.274135000000000,  0.763759590000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.500493060000000,  0.225865000000000,  0.736240410000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.000493060000000,  0.725865000000000,  0.763759590000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.263759590000000,  0.499506940000000,  0.225865000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.499506940000000,  0.774135000000000,  0.736240410000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.500493060000000,  0.774135000000000,  0.263759590000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.763759590000000,  0.999506940000000,  0.274135000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.774135000000000,  0.736240410000000,  0.499506940000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.999506940000000,  0.725865000000000,  0.236240410000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.725865000000000,  0.763759590000000,  0.000493060000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.263759590000000,  0.500493060000000,  0.774135000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.274135000000000,  0.763759590000000,  0.999506940000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.225865000000000,  0.263759590000000,  0.499506940000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.736240410000000,  0.499506940000000,  0.774135000000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.736240410000000,  0.500493060000000,  0.225865000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.774135000000000,  0.263759590000000,  0.500493060000000 ]    mass: 79.904000    reduced_to: 42  - 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