# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35f98c15-654d-48b9-808f-aea6daa46158/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 Li3BiS3 / R3c (161) / materials id 753677](https://mdr.nims.go.jp/datasets/0548ea7e-6226-4f39-91cc-3d4cf66b5057)

## 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: "R3c"  number: 161  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,   2 ]primitive_cell:  lattice:  - [     5.374336386666672,     3.102874556666663,     2.660962029999997 ] # a  - [    -5.374336383333328,     3.102874556666663,     2.660962029999997 ] # b  - [    -0.000000003333328,    -6.205749113333336,     2.660962029999997 ] # c  points:  - symbol: Li # 1    coordinates: [  0.482150070000000,  0.096910760000000,  0.702834260000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.982150080000000,  0.202834260000001,  0.596910760000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.596910760000000,  0.982150080000001,  0.202834260000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.096910760000000,  0.702834260000000,  0.482150070000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.702834260000000,  0.482150070000000,  0.096910760000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.202834260000000,  0.596910760000001,  0.982150080000000 ]    mass: 6.941000  - symbol: Bi # 7    coordinates: [  0.501358530000000,  0.501358540000000,  0.501358530000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.001358530000000,  0.001358540000002,  0.001358530000000 ]    mass: 208.980400  - symbol: S  # 9    coordinates: [  0.297147730000000,  0.275320710000000,  0.928197270000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.797147730000000,  0.428197270000001,  0.775320720000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.428197270000000,  0.775320720000001,  0.797147730000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.928197270000000,  0.297147720000000,  0.275320720000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.775320720000000,  0.797147730000001,  0.428197270000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.275320720000000,  0.928197260000000,  0.297147730000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.093034742186128,     0.053713633428563,     0.125267978112913 ] # a*  - [    -0.093034742186128,     0.053713633528508,     0.125267978112914 ] # b*  - [    -0.000000000000000,    -0.107427266957071,     0.125267978112913 ] # c*unit_cell:  lattice:  - [    10.748672770000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.374336380000000,     9.308623669999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.982886090000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.388185040000000,  0.391130770000000,  0.093965030000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.721518380000000,  0.663720940000000,  0.260631700000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.336279060000000,  0.057797440000000,  0.260631700000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.002945730000000,  0.611814960000000,  0.093965030000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.608869230000000,  0.997054270000000,  0.093965030000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.942202560000000,  0.278481620000000,  0.260631700000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.054851710000000,  0.724464100000000,  0.427298360000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.388185040000000,  0.997054270000000,  0.593965030000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.002945730000000,  0.391130770000000,  0.593965030000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.669612390000000,  0.945148290000000,  0.427298360000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.275535900000000,  0.330387610000000,  0.427298360000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.608869230000000,  0.611814960000000,  0.593965030000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.721518380000000,  0.057797440000000,  0.760631700000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.054851710000000,  0.330387610000000,  0.927298360000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.669612390000000,  0.724464100000000,  0.927298360000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.336279060000000,  0.278481620000000,  0.760631700000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.942202560000000,  0.663720940000000,  0.760631700000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.275535900000000,  0.945148290000000,  0.927298360000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Bi # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.168025200000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.668025200000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.501358530000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.001358530000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.834691860000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.334691860000000 ]    mass: 208.980400    reduced_to: 20  - symbol: S  # 25    coordinates: [  0.130259160000000,  0.238691300000000,  0.166888570000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.463592490000000,  0.558234520000000,  0.333555240000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.094642030000000,  0.536407510000000,  0.333555240000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.761308700000000,  0.891567850000000,  0.166888570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.441765480000000,  0.905357970000000,  0.333555240000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.108432150000000,  0.869740840000000,  0.166888570000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.796925820000000,  0.572024640000000,  0.500221900000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.130259160000000,  0.891567850000000,  0.666888570000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 33    coordinates: [  0.761308700000000,  0.869740840000000,  0.666888570000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 34    coordinates: [  0.427975360000000,  0.224901190000000,  0.500221900000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 35    coordinates: [  0.108432150000000,  0.238691300000000,  0.666888570000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 36    coordinates: [  0.775098810000000,  0.203074180000000,  0.500221900000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.463592490000000,  0.905357970000000,  0.833555240000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.796925820000000,  0.224901190000000,  0.000221900000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.427975360000000,  0.203074180000000,  0.000221900000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.094642030000000,  0.558234520000000,  0.833555240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.775098810000000,  0.572024640000000,  0.000221900000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.441765480000000,  0.536407510000000,  0.833555240000000 ]    mass: 32.065000    reduced_to: 30supercell:  lattice:  - [    10.748672770000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.374336380000000,     9.308623669999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.965772180000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.388185040000000,  0.391130770000000,  0.046982515000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.388185040000000,  0.391130770000000,  0.546982515000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.721518380000000,  0.663720940000000,  0.130315850000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.721518380000000,  0.663720940000000,  0.630315850000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.336279060000000,  0.057797440000000,  0.130315850000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.336279060000000,  0.057797440000000,  0.630315850000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.002945730000000,  0.611814960000000,  0.046982515000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.002945730000000,  0.611814960000000,  0.546982515000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.608869230000000,  0.997054270000000,  0.046982515000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.608869230000000,  0.997054270000000,  0.546982515000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.942202560000000,  0.278481620000000,  0.130315850000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.942202560000000,  0.278481620000000,  0.630315850000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.054851710000000,  0.724464100000000,  0.213649180000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.054851710000000,  0.724464100000000,  0.713649180000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.388185040000000,  0.997054270000000,  0.296982515000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.388185040000000,  0.997054270000000,  0.796982515000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 17    coordinates: [  0.002945730000000,  0.391130770000000,  0.296982515000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.002945730000000,  0.391130770000000,  0.796982515000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 19    coordinates: [  0.669612390000000,  0.945148290000000,  0.213649180000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.669612390000000,  0.945148290000000,  0.713649180000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 21    coordinates: [  0.275535900000000,  0.330387610000000,  0.213649180000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.275535900000000,  0.330387610000000,  0.713649180000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 23    coordinates: [  0.608869230000000,  0.611814960000000,  0.296982515000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.608869230000000,  0.611814960000000,  0.796982515000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 25    coordinates: [  0.721518380000000,  0.057797440000000,  0.380315850000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.721518380000000,  0.057797440000000,  0.880315850000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.054851710000000,  0.330387610000000,  0.463649180000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 28    coordinates: [  0.054851710000000,  0.330387610000000,  0.963649180000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 29    coordinates: [  0.669612390000000,  0.724464100000000,  0.463649180000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 30    coordinates: [  0.669612390000000,  0.724464100000000,  0.963649180000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 31    coordinates: [  0.336279060000000,  0.278481620000000,  0.380315850000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 32    coordinates: [  0.336279060000000,  0.278481620000000,  0.880315850000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 33    coordinates: [  0.942202560000000,  0.663720940000000,  0.380315850000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 34    coordinates: [  0.942202560000000,  0.663720940000000,  0.880315850000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 35    coordinates: [  0.275535900000000,  0.945148290000000,  0.463649180000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 36    coordinates: [  0.275535900000000,  0.945148290000000,  0.963649180000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Bi # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.084012600000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.584012600000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.334012600000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.834012600000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250679265000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.750679265000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000679265000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.500679265000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.417345930000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.917345930000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.167345930000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.667345930000000 ]    mass: 208.980400    reduced_to: 39  - symbol: S  # 49    coordinates: [  0.130259160000000,  0.238691300000000,  0.083444285000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.130259160000000,  0.238691300000000,  0.583444285000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.463592490000000,  0.558234520000000,  0.166777620000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.463592490000000,  0.558234520000000,  0.666777620000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 53    coordinates: [  0.094642030000000,  0.536407510000000,  0.166777620000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.094642030000000,  0.536407510000000,  0.666777620000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.761308700000000,  0.891567850000000,  0.083444285000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.761308700000000,  0.891567850000000,  0.583444285000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.441765480000000,  0.905357970000000,  0.166777620000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.441765480000000,  0.905357970000000,  0.666777620000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.108432150000000,  0.869740840000000,  0.083444285000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.108432150000000,  0.869740840000000,  0.583444285000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 61    coordinates: [  0.796925820000000,  0.572024640000000,  0.250110950000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 62    coordinates: [  0.796925820000000,  0.572024640000000,  0.750110950000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 63    coordinates: [  0.130259160000000,  0.891567850000000,  0.333444285000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 64    coordinates: [  0.130259160000000,  0.891567850000000,  0.833444285000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 65    coordinates: [  0.761308700000000,  0.869740840000000,  0.333444285000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 66    coordinates: [  0.761308700000000,  0.869740840000000,  0.833444285000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 67    coordinates: [  0.427975360000000,  0.224901190000000,  0.250110950000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 68    coordinates: [  0.427975360000000,  0.224901190000000,  0.750110950000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 69    coordinates: [  0.108432150000000,  0.238691300000000,  0.333444285000000 ]    mass: 32.065000    reduced_to: 57  - 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symbol: S  # 78    coordinates: [  0.427975360000000,  0.203074180000000,  0.500110950000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 79    coordinates: [  0.094642030000000,  0.558234520000000,  0.416777620000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 80    coordinates: [  0.094642030000000,  0.558234520000000,  0.916777620000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 81    coordinates: [  0.775098810000000,  0.572024640000000,  0.000110950000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 82    coordinates: [  0.775098810000000,  0.572024640000000,  0.500110950000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 83    coordinates: [  0.441765480000000,  0.536407510000000,  0.416777620000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 84    coordinates: [  0.441765480000000,  0.536407510000000,  0.916777620000000 ]    mass: 32.065000    reduced_to: 59displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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