# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49ded0a0-3464-41e3-8165-80b13f7d6256/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 RbSm2CuS4 / Cmcm (63) / materials id 10835](https://mdr.nims.go.jp/datasets/b5272a3c-5b35-4d07-8914-3d4db5b7915d)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.995378365000000,    -6.911736110000000,     0.000000000000000 ] # a  - [     1.995378365000000,     6.911736110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.758120679999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.423992920000000,  0.576007080000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.576007080000000,  0.423992920000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.739972580000000,  0.260027420000000,  0.388272750000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.260027420000000,  0.739972580000000,  0.888272750000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.260027420000000,  0.739972580000000,  0.611727250000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.739972580000000,  0.260027420000000,  0.111727250000000 ]    mass: 32.065000  - symbol: Cu # 9    coordinates: [  0.164753350000000,  0.835246650000000,  0.750000000000000 ]    mass: 63.546000  - symbol: Cu # 10    coordinates: [  0.835246650000000,  0.164753350000000,  0.250000000000000 ]    mass: 63.546000  - symbol: Rb # 11    coordinates: [  0.106092530000000,  0.893907470000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.893907470000000,  0.106092530000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Sm # 13    coordinates: [  0.634130310000000,  0.365869690000000,  0.938950280000000 ]    mass: 150.360000  - symbol: Sm # 14    coordinates: [  0.365869690000000,  0.634130310000000,  0.438950280000000 ]    mass: 150.360000  - symbol: Sm # 15    coordinates: [  0.634130310000000,  0.365869690000000,  0.561049720000000 ]    mass: 150.360000  - symbol: Sm # 16    coordinates: [  0.365869690000000,  0.634130310000000,  0.061049720000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.250579042436395,    -0.072340724825503,     0.000000000000000 ] # a*  - [     0.250579042436395,     0.072340724825503,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.072684345722718 ] # c*unit_cell:  lattice:  - [     3.990756730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.823472219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.758120679999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.076007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.423992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.260027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.239972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.239972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.000000000000000,  0.260027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.576007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.923992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.500000000000000,  0.760027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.000000000000000,  0.739972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.739972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.760027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cu # 17    coordinates: [  0.500000000000000,  0.335246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.000000000000000,  0.164753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.000000000000000,  0.835246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 20    coordinates: [  0.500000000000000,  0.664753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Rb # 21    coordinates: [  0.500000000000000,  0.393907470000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.000000000000000,  0.106092530000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.893907470000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 24    coordinates: [  0.500000000000000,  0.606092530000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Sm # 25    coordinates: [  0.000000000000000,  0.365869690000000,  0.938950280000000 ]    mass: 150.360000    reduced_to: 25  - symbol: Sm # 26    coordinates: [  0.500000000000000,  0.134130310000000,  0.438950280000000 ]    mass: 150.360000    reduced_to: 26  - symbol: Sm # 27    coordinates: [  0.000000000000000,  0.365869690000000,  0.561049720000000 ]    mass: 150.360000    reduced_to: 27  - symbol: Sm # 28    coordinates: [  0.500000000000000,  0.134130310000000,  0.061049720000000 ]    mass: 150.360000    reduced_to: 28  - symbol: Sm # 29    coordinates: [  0.500000000000000,  0.865869690000000,  0.938950280000000 ]    mass: 150.360000    reduced_to: 25  - symbol: Sm # 30    coordinates: [  0.000000000000000,  0.634130310000000,  0.438950280000000 ]    mass: 150.360000    reduced_to: 26  - symbol: Sm # 31    coordinates: [  0.500000000000000,  0.865869690000000,  0.561049720000000 ]    mass: 150.360000    reduced_to: 27  - symbol: Sm # 32    coordinates: [  0.000000000000000,  0.634130310000000,  0.061049720000000 ]    mass: 150.360000    reduced_to: 28supercell:  lattice:  - [    15.963026920000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.823472219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.758120679999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.125000000000000,  0.076007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.375000000000000,  0.076007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.625000000000000,  0.076007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.875000000000000,  0.076007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.423992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.250000000000000,  0.423992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.500000000000000,  0.423992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.750000000000000,  0.423992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.260027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.250000000000000,  0.260027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.500000000000000,  0.260027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.750000000000000,  0.260027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.125000000000000,  0.239972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.375000000000000,  0.239972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.625000000000000,  0.239972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.875000000000000,  0.239972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.125000000000000,  0.239972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.375000000000000,  0.239972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.625000000000000,  0.239972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.875000000000000,  0.239972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.000000000000000,  0.260027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.250000000000000,  0.260027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.500000000000000,  0.260027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.750000000000000,  0.260027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.125000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.375000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.625000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.875000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.125000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.375000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 39    coordinates: [  0.625000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 40    coordinates: [  0.875000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 41    coordinates: [  0.000000000000000,  0.576007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.250000000000000,  0.576007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.500000000000000,  0.576007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 44    coordinates: [  0.750000000000000,  0.576007080000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 45    coordinates: [  0.125000000000000,  0.923992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 46    coordinates: [  0.375000000000000,  0.923992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 47    coordinates: [  0.625000000000000,  0.923992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 48    coordinates: [  0.875000000000000,  0.923992920000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 49    coordinates: [  0.125000000000000,  0.760027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.375000000000000,  0.760027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 51    coordinates: [  0.625000000000000,  0.760027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 52    coordinates: [  0.875000000000000,  0.760027420000000,  0.388272750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 53    coordinates: [  0.000000000000000,  0.739972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.250000000000000,  0.739972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 55    coordinates: [  0.500000000000000,  0.739972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 56    coordinates: [  0.750000000000000,  0.739972580000000,  0.888272750000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 57    coordinates: [  0.000000000000000,  0.739972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.250000000000000,  0.739972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 59    coordinates: [  0.500000000000000,  0.739972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 60    coordinates: [  0.750000000000000,  0.739972580000000,  0.611727250000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 61    coordinates: [  0.125000000000000,  0.760027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.375000000000000,  0.760027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 63    coordinates: [  0.625000000000000,  0.760027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 64    coordinates: [  0.875000000000000,  0.760027420000000,  0.111727250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: Cu # 65    coordinates: [  0.125000000000000,  0.335246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 66    coordinates: [  0.375000000000000,  0.335246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 67    coordinates: [  0.625000000000000,  0.335246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 68    coordinates: [  0.875000000000000,  0.335246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 69    coordinates: [  0.000000000000000,  0.164753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 70    coordinates: [  0.250000000000000,  0.164753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 71    coordinates: [  0.500000000000000,  0.164753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 72    coordinates: [  0.750000000000000,  0.164753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 73    coordinates: [  0.000000000000000,  0.835246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 74    coordinates: [  0.250000000000000,  0.835246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 75    coordinates: [  0.500000000000000,  0.835246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 76    coordinates: [  0.750000000000000,  0.835246650000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 77    coordinates: [  0.125000000000000,  0.664753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 78    coordinates: [  0.375000000000000,  0.664753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 79    coordinates: [  0.625000000000000,  0.664753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 80    coordinates: [  0.875000000000000,  0.664753350000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Rb # 81    coordinates: [  0.125000000000000,  0.393907470000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 82    coordinates: [  0.375000000000000,  0.393907470000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 83    coordinates: [  0.625000000000000,  0.393907470000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 84    coordinates: [  0.875000000000000,  0.393907470000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 85    coordinates: [  0.000000000000000,  0.106092530000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 85  - 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