# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d90e698-28e3-458d-b9ce-fed976ad6991/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 K3RhCl6 / P2_1/c (14) / materials id 28837](https://mdr.nims.go.jp/datasets/abf8d838-2e5b-4e17-b7de-4b1a448d5478)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.457076499999999,     0.000000000000000,     0.078738860000000 ] # a  - [     0.000000000000000,     7.454384950000000,     0.000000000000000 ] # b  - [    -3.661735910000000,     0.000000000000000,    11.199448380000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.589597780000000,  0.255654230000000,  0.102006710000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.621973480000000,  0.686263830000000,  0.639250860000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.378026520000000,  0.186263830000000,  0.860749140000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.378026520000000,  0.313736170000000,  0.360749140000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.998915160000000,  0.128228850000000,  0.679989880000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.001084840000000,  0.628228850000000,  0.820010120000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.001084840000000,  0.871771150000000,  0.320010120000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.998915160000000,  0.371771150000000,  0.179989880000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.147533200000000,  0.189912080000000,  0.493965280000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.852466800000000,  0.689912080000000,  0.006034720000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.852466800000000,  0.810087920000000,  0.506034720000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.147533200000000,  0.310087920000000,  0.993965280000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.138182230000000,  0.795587990000000,  0.602008140000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.861817770000000,  0.295587990000000,  0.897991860000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.861817770000000,  0.204412010000000,  0.397991860000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.138182230000000,  0.704412010000000,  0.102008140000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.381196670000000,  0.994840040000000,  0.119189260000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.589597780000000,  0.244345770000000,  0.602006710000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.618803330000000,  0.005159960000000,  0.880810740000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.381196670000000,  0.505159960000000,  0.619189260000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.618803330000000,  0.494840040000000,  0.380810740000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.410402220000000,  0.755654230000000,  0.397993290000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.410402220000000,  0.744345770000000,  0.897993290000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.621973480000000,  0.813736170000000,  0.139250860000000 ]    mass: 35.453000  - symbol: K  # 25    coordinates: [  0.402638330000000,  0.547587800000000,  0.142597200000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.181939980000000,  0.426551690000000,  0.732890870000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.818060020000000,  0.926551690000000,  0.767109130000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.818060020000000,  0.573448310000000,  0.267109130000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.181267280000000,  0.932576990000000,  0.884943580000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.818732720000000,  0.432576990000000,  0.615056420000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.818732720000000,  0.067423010000000,  0.115056420000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.181267280000000,  0.567423010000000,  0.384943580000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.181939980000000,  0.073448310000000,  0.232890870000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.597361670000000,  0.452412200000000,  0.857402800000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.597361670000000,  0.047587800000000,  0.357402800000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.402638330000000,  0.952412200000000,  0.642597200000000 ]    mass: 39.098300  - symbol: Rh # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 102.905500  - symbol: Rh # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500  - symbol: Rh # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 102.905500  - symbol: Rh # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [     0.080110098792304,     0.000000000000000,     0.026192542306394 ] # a*  - [     0.000000000000000,     0.134149229843570,     0.000000000000000 ] # b*  - [    -0.000563222190894,     0.000000000000000,     0.089105962652626 ] # c*unit_cell:  lattice:  - [    12.457076499999999,     0.000000000000000,     0.078738860000000 ] # a  - [     0.000000000000000,     7.454384950000000,     0.000000000000000 ] # b  - [    -3.661735910000000,     0.000000000000000,    11.199448380000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.589597780000000,  0.255654230000000,  0.102006710000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.621973480000000,  0.686263830000000,  0.639250860000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.378026520000000,  0.186263830000000,  0.860749140000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.378026520000000,  0.313736170000000,  0.360749140000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.998915160000000,  0.128228850000000,  0.679989880000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.001084840000000,  0.628228850000000,  0.820010120000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.001084840000000,  0.871771150000000,  0.320010120000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.998915160000000,  0.371771150000000,  0.179989880000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.147533200000000,  0.189912080000000,  0.493965280000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.852466800000000,  0.689912080000000,  0.006034720000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.852466800000000,  0.810087920000000,  0.506034720000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.147533200000000,  0.310087920000000,  0.993965280000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.138182230000000,  0.795587990000000,  0.602008140000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.861817770000000,  0.295587990000000,  0.897991860000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.861817770000000,  0.204412010000000,  0.397991860000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.138182230000000,  0.704412010000000,  0.102008140000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.381196670000000,  0.994840040000000,  0.119189260000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.589597780000000,  0.244345770000000,  0.602006710000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.618803330000000,  0.005159960000000,  0.880810740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.381196670000000,  0.505159960000000,  0.619189260000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.618803330000000,  0.494840040000000,  0.380810740000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.410402220000000,  0.755654230000000,  0.397993290000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.410402220000000,  0.744345770000000,  0.897993290000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.621973480000000,  0.813736170000000,  0.139250860000000 ]    mass: 35.453000    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.402638330000000,  0.547587800000000,  0.142597200000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.181939980000000,  0.426551690000000,  0.732890870000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.818060020000000,  0.926551690000000,  0.767109130000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.818060020000000,  0.573448310000000,  0.267109130000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.181267280000000,  0.932576990000000,  0.884943580000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.818732720000000,  0.432576990000000,  0.615056420000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.818732720000000,  0.067423010000000,  0.115056420000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.181267280000000,  0.567423010000000,  0.384943580000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.181939980000000,  0.073448310000000,  0.232890870000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.597361670000000,  0.452412200000000,  0.857402800000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.597361670000000,  0.047587800000000,  0.357402800000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.402638330000000,  0.952412200000000,  0.642597200000000 ]    mass: 39.098300    reduced_to: 36  - symbol: Rh # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 37  - symbol: Rh # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 38  - symbol: Rh # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 39  - symbol: Rh # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 40supercell:  lattice:  - [    12.457076499999999,     0.000000000000000,     0.078738860000000 ] # a  - [     0.000000000000000,    14.908769899999999,     0.000000000000000 ] # b  - [    -3.661735910000000,     0.000000000000000,    11.199448380000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.589597780000000,  0.127827115000000,  0.102006710000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.589597780000000,  0.627827115000000,  0.102006710000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.621973480000000,  0.343131915000000,  0.639250860000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.621973480000000,  0.843131915000000,  0.639250860000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 5    coordinates: [  0.378026520000000,  0.093131915000000,  0.860749140000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.378026520000000,  0.593131915000000,  0.860749140000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.378026520000000,  0.156868085000000,  0.360749140000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.378026520000000,  0.656868085000000,  0.360749140000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.998915160000000,  0.064114425000000,  0.679989880000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.998915160000000,  0.564114425000000,  0.679989880000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.001084840000000,  0.314114425000000,  0.820010120000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.001084840000000,  0.814114425000000,  0.820010120000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 13    coordinates: [  0.001084840000000,  0.435885575000000,  0.320010120000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.001084840000000,  0.935885575000000,  0.320010120000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.998915160000000,  0.185885575000000,  0.179989880000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.998915160000000,  0.685885575000000,  0.179989880000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 17    coordinates: [  0.147533200000000,  0.094956040000000,  0.493965280000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.147533200000000,  0.594956040000000,  0.493965280000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.852466800000000,  0.344956040000000,  0.006034720000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.852466800000000,  0.844956040000000,  0.006034720000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.852466800000000,  0.405043960000000,  0.506034720000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.852466800000000,  0.905043960000000,  0.506034720000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.147533200000000,  0.155043960000000,  0.993965280000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.147533200000000,  0.655043960000000,  0.993965280000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.138182230000000,  0.397793995000000,  0.602008140000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.138182230000000,  0.897793995000000,  0.602008140000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.861817770000000,  0.147793995000000,  0.897991860000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.861817770000000,  0.647793995000000,  0.897991860000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.861817770000000,  0.102206005000000,  0.397991860000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.861817770000000,  0.602206005000000,  0.397991860000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.138182230000000,  0.352206005000000,  0.102008140000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.138182230000000,  0.852206005000000,  0.102008140000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.381196670000000,  0.497420020000000,  0.119189260000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.381196670000000,  0.997420020000000,  0.119189260000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.589597780000000,  0.122172885000000,  0.602006710000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.589597780000000,  0.622172885000000,  0.602006710000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.618803330000000,  0.002579980000000,  0.880810740000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.618803330000000,  0.502579980000000,  0.880810740000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.381196670000000,  0.252579980000000,  0.619189260000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.381196670000000,  0.752579980000000,  0.619189260000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.618803330000000,  0.247420020000000,  0.380810740000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.618803330000000,  0.747420020000000,  0.380810740000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.410402220000000,  0.377827115000000,  0.397993290000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.410402220000000,  0.877827115000000,  0.397993290000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.410402220000000,  0.372172885000000,  0.897993290000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.410402220000000,  0.872172885000000,  0.897993290000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.621973480000000,  0.406868085000000,  0.139250860000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.621973480000000,  0.906868085000000,  0.139250860000000 ]    mass: 35.453000    reduced_to: 47  - symbol: K  # 49    coordinates: [  0.402638330000000,  0.273793900000000,  0.142597200000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.402638330000000,  0.773793900000000,  0.142597200000000 ]    mass: 39.098300    reduced_to: 49  - 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