# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e1b00194-5abe-46cb-8f3b-d71b09dbb569/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 YbRb4I6 / R-3c (167) / materials id 23347](https://mdr.nims.go.jp/datasets/4c030038-73e0-4ab7-b633-ab11651ebd9c)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.983035136666672,     4.031657213333330,     5.799659319999994 ] # a  - [    -6.983035133333326,     4.031657213333330,     5.799659319999994 ] # b  - [    -0.000000003333326,    -8.063314426666670,     5.799659319999994 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.630482850000000,  0.869517150000001,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.630482850000001,  0.869517150000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.869517150000000,  0.250000000000001,  0.630482850000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.369517140000000,  0.130482850000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.369517140000000,  0.130482850000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.130482850000000,  0.750000000000000,  0.369517140000000 ]    mass: 85.467800  - symbol: I  # 9    coordinates: [  0.559389310000000,  0.203358280000000,  0.430212830000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.703358290000000,  0.059389310000001,  0.930212830000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.059389310000000,  0.930212830000001,  0.703358290000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.440610690000000,  0.796641710000001,  0.569787170000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.930212830000000,  0.703358290000001,  0.059389310000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.569787170000000,  0.440610690000001,  0.796641710000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.796641710000000,  0.569787170000001,  0.440610690000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.430212830000000,  0.559389300000000,  0.203358290000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.940610690000000,  0.069787160000000,  0.296641710000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.296641710000000,  0.940610680000000,  0.069787170000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.069787170000000,  0.296641700000000,  0.940610690000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.203358290000000,  0.430212820000000,  0.559389310000000 ]    mass: 126.904470  - symbol: Yb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 22    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 173.054000  reciprocal_lattice: # without 2pi  - [     0.071602102858387,     0.041339493346839,     0.057474640309275 ] # a*  - [    -0.071602102858387,     0.041339493406039,     0.057474640309275 ] # b*  - [     0.000000000000000,    -0.082678986752878,     0.057474640309275 ] # c*unit_cell:  lattice:  - [    13.966070269999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.983035130000000,    12.094971640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.398977960000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.380482850000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.380482850000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.619517150000000,  0.619517150000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.286183810000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.666666670000000,  0.952850480000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.047149520000000,  0.713816190000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 11    coordinates: [  0.047149520000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 12    coordinates: [  0.666666670000000,  0.713816190000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 13    coordinates: [  0.286183810000000,  0.952850480000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 14    coordinates: [  0.952850480000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 15    coordinates: [  0.333333330000000,  0.286183810000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 16    coordinates: [  0.713816190000000,  0.047149520000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 19    coordinates: [  0.713816190000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 20    coordinates: [  0.333333330000000,  0.047149520000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 21    coordinates: [  0.952850480000000,  0.286183810000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 22    coordinates: [  0.619517150000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.619517150000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 24    coordinates: [  0.380482850000000,  0.380482850000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 8  - symbol: I  # 25    coordinates: [  0.495069170000000,  0.634107310000000,  0.064320140000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.472371480000000,  0.300773980000000,  0.230986810000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.828402500000000,  0.527628520000000,  0.230986810000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.171597500000000,  0.699226020000000,  0.269013190000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.699226020000000,  0.171597500000000,  0.230986810000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.300773980000000,  0.472371480000000,  0.269013190000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.527628520000000,  0.828402500000000,  0.269013190000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.365892690000000,  0.860961850000000,  0.064320140000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.838264170000000,  0.805704810000000,  0.102346520000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.194295190000000,  0.032559350000000,  0.102346520000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.967440650000000,  0.161735830000000,  0.102346520000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.139038150000000,  0.504930830000000,  0.064320140000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.161735830000000,  0.967440650000000,  0.397653480000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 38    coordinates: [  0.139038150000000,  0.634107310000000,  0.564320140000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 39    coordinates: [  0.495069170000000,  0.860961850000000,  0.564320140000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 40    coordinates: [  0.838264170000000,  0.032559350000000,  0.602346520000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 41    coordinates: [  0.365892690000000,  0.504930830000000,  0.564320140000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 42    coordinates: [  0.967440650000000,  0.805704810000000,  0.602346520000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 43    coordinates: [  0.194295190000000,  0.161735830000000,  0.602346520000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 44    coordinates: [  0.032559350000000,  0.194295190000000,  0.397653480000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 45    coordinates: [  0.504930830000000,  0.139038150000000,  0.435679860000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 46    coordinates: [  0.860961850000000,  0.365892690000000,  0.435679860000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 47    coordinates: [  0.634107310000000,  0.495069170000000,  0.435679860000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 48    coordinates: [  0.805704810000000,  0.838264170000000,  0.397653480000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 49    coordinates: [  0.828402500000000,  0.300773980000000,  0.730986810000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 50    coordinates: [  0.805704810000000,  0.967440650000000,  0.897653480000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 51    coordinates: [  0.161735830000000,  0.194295190000000,  0.897653480000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 52    coordinates: [  0.504930830000000,  0.365892690000000,  0.935679860000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 53    coordinates: [  0.032559350000000,  0.838264170000000,  0.897653480000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 54    coordinates: [  0.634107310000000,  0.139038150000000,  0.935679860000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 55    coordinates: [  0.860961850000000,  0.495069170000000,  0.935679860000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 56    coordinates: [  0.699226020000000,  0.527628520000000,  0.730986810000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 57    coordinates: [  0.171597500000000,  0.472371480000000,  0.769013190000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 58    coordinates: [  0.527628520000000,  0.699226020000000,  0.769013190000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 59    coordinates: [  0.300773980000000,  0.828402500000000,  0.769013190000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 60    coordinates: [  0.472371480000000,  0.171597500000000,  0.730986810000000 ]    mass: 126.904470    reduced_to: 36  - symbol: Yb # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 61  - symbol: Yb # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 173.054000    reduced_to: 62  - symbol: Yb # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 173.054000    reduced_to: 61  - symbol: Yb # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 62  - symbol: Yb # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 173.054000    reduced_to: 61  - symbol: Yb # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 173.054000    reduced_to: 62supercell:  lattice:  - [    13.966070269999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.983035130000000,    12.094971640000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.398977960000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.380482850000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.380482850000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.619517150000000,  0.619517150000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.286183810000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.666666670000000,  0.952850480000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.047149520000000,  0.713816190000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 11    coordinates: [  0.047149520000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 12    coordinates: [  0.666666670000000,  0.713816190000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 13    coordinates: [  0.286183810000000,  0.952850480000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 14    coordinates: [  0.952850480000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 15    coordinates: [  0.333333330000000,  0.286183810000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 16    coordinates: [  0.713816190000000,  0.047149520000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 19    coordinates: [  0.713816190000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 20    coordinates: [  0.333333330000000,  0.047149520000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 21    coordinates: [  0.952850480000000,  0.286183810000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 22    coordinates: [  0.619517150000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.619517150000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 24    coordinates: [  0.380482850000000,  0.380482850000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 8  - symbol: I  # 25    coordinates: [  0.495069170000000,  0.634107310000000,  0.064320140000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.472371480000000,  0.300773980000000,  0.230986810000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.828402500000000,  0.527628520000000,  0.230986810000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.171597500000000,  0.699226020000000,  0.269013190000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.699226020000000,  0.171597500000000,  0.230986810000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.300773980000000,  0.472371480000000,  0.269013190000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.527628520000000,  0.828402500000000,  0.269013190000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.365892690000000,  0.860961850000000,  0.064320140000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.838264170000000,  0.805704810000000,  0.102346520000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.194295190000000,  0.032559350000000,  0.102346520000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.967440650000000,  0.161735830000000,  0.102346520000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.139038150000000,  0.504930830000000,  0.064320140000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.161735830000000,  0.967440650000000,  0.397653480000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 38    coordinates: [  0.139038150000000,  0.634107310000000,  0.564320140000000 ]    mass: 126.904470    reduced_to: 26  - 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