# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/910f6a1b-a1c2-4728-a87e-36559002203f/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 Rb2TaCuS4 / Fddd (70) / materials id 11923](https://mdr.nims.go.jp/datasets/4a325780-9478-4d58-bdd7-f6badb30858c)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.735311100000000,    11.836810744999999 ] # a  - [     2.761884730000000,     0.000000000000000,    11.836810744999999 ] # b  - [     2.761884730000000,     6.735311100000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.452636900000000,  0.156197140000000,  0.853099900000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.538066060000000,  0.853099900000000,  0.156197140000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.711933940000000,  0.396900100000000,  0.093802860000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.797363100000000,  0.093802860000000,  0.396900100000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.093802860000000,  0.797363100000000,  0.711933940000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.396900100000000,  0.711933940000000,  0.797363100000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.853099900000000,  0.538066060000000,  0.452636900000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.156197140000000,  0.452636900000000,  0.538066060000000 ]    mass: 32.065000  - symbol: Cu # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000  - symbol: Rb # 11    coordinates: [  0.178222610000000,  0.178222610000000,  0.821777390000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.821777390000000,  0.821777390000000,  0.178222610000000 ]    mass: 85.467800  - symbol: Rb # 13    coordinates: [  0.071777390000000,  0.071777390000000,  0.428222610000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.428222610000000,  0.428222610000000,  0.071777390000000 ]    mass: 85.467800  - symbol: Ta # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [    -0.181035795798762,     0.074235620682763,     0.042241107910862 ] # a*  - [     0.181035795798762,    -0.074235620682763,     0.042241107910862 ] # b*  - [     0.181035795798762,     0.074235620682763,    -0.042241107910862 ] # c*unit_cell:  lattice:  - [     5.523769460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.470622199999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.673621489999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.004648520000000,  0.652868400000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.004648520000000,  0.847131600000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.245351480000000,  0.402868400000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.245351480000000,  0.597131600000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.754648520000000,  0.402868400000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.754648520000000,  0.597131600000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.495351480000000,  0.652868400000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.495351480000000,  0.847131600000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.004648520000000,  0.152868400000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.004648520000000,  0.347131600000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.245351480000000,  0.902868400000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.245351480000000,  0.097131600000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.754648520000000,  0.902868400000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.754648520000000,  0.097131600000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.495351480000000,  0.152868400000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.495351480000000,  0.347131600000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.504648520000000,  0.652868400000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.504648520000000,  0.847131600000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.745351480000000,  0.402868400000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.745351480000000,  0.597131600000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.254648520000000,  0.402868400000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.254648520000000,  0.597131600000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.995351480000000,  0.652868400000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.995351480000000,  0.847131600000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.504648520000000,  0.152868400000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.504648520000000,  0.347131600000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.745351480000000,  0.902868400000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.745351480000000,  0.097131600000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.254648520000000,  0.902868400000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.254648520000000,  0.097131600000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.995351480000000,  0.152868400000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.995351480000000,  0.347131600000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cu # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 34    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 34  - symbol: Cu # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 36    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 34  - symbol: Cu # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 34  - symbol: Cu # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 34  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.678222610000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.821777390000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.571777390000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.428222610000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.178222610000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.321777390000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 47    coordinates: [  0.250000000000000,  0.250000000000000,  0.071777390000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 48    coordinates: [  0.750000000000000,  0.250000000000000,  0.928222610000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.178222610000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 50    coordinates: [  0.000000000000000,  0.500000000000000,  0.321777390000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 51    coordinates: [  0.750000000000000,  0.750000000000000,  0.071777390000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 52    coordinates: [  0.250000000000000,  0.750000000000000,  0.928222610000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.678222610000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.821777390000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 55    coordinates: [  0.750000000000000,  0.250000000000000,  0.571777390000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.428222610000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Ta # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 60    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 62    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 64    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 58supercell:  lattice:  - [    11.047538919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.470622199999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.673621489999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.002324260000000,  0.652868400000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.502324260000000,  0.652868400000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.002324260000000,  0.847131600000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.502324260000000,  0.847131600000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.122675740000000,  0.402868400000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.622675740000000,  0.402868400000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.122675740000000,  0.597131600000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.622675740000000,  0.597131600000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.377324260000000,  0.402868400000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.877324260000000,  0.402868400000000,  0.445582980000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.377324260000000,  0.597131600000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.877324260000000,  0.597131600000000,  0.554417020000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.247675740000000,  0.652868400000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.747675740000000,  0.652868400000000,  0.695582980000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.247675740000000,  0.847131600000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.747675740000000,  0.847131600000000,  0.804417020000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.002324260000000,  0.152868400000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.502324260000000,  0.152868400000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.002324260000000,  0.347131600000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.502324260000000,  0.347131600000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 21    coordinates: [  0.122675740000000,  0.902868400000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.622675740000000,  0.902868400000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 23    coordinates: [  0.122675740000000,  0.097131600000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.622675740000000,  0.097131600000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 25    coordinates: [  0.377324260000000,  0.902868400000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.877324260000000,  0.902868400000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 27    coordinates: [  0.377324260000000,  0.097131600000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.877324260000000,  0.097131600000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 29    coordinates: [  0.247675740000000,  0.152868400000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.747675740000000,  0.152868400000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 31    coordinates: [  0.247675740000000,  0.347131600000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.747675740000000,  0.347131600000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 33    coordinates: [  0.252324260000000,  0.652868400000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.752324260000000,  0.652868400000000,  0.304417020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.252324260000000,  0.847131600000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 36    coordinates: [  0.752324260000000,  0.847131600000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 37    coordinates: [  0.372675740000000,  0.402868400000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.872675740000000,  0.402868400000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 39    coordinates: [  0.372675740000000,  0.597131600000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 40    coordinates: [  0.872675740000000,  0.597131600000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 41    coordinates: [  0.127324260000000,  0.402868400000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.627324260000000,  0.402868400000000,  0.945582980000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.127324260000000,  0.597131600000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 44    coordinates: [  0.627324260000000,  0.597131600000000,  0.054417020000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 45    coordinates: [  0.497675740000000,  0.652868400000000,  0.195582980000000 ]    mass: 32.065000    reduced_to: 13  - 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