# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40a399d8-719e-4c24-ac01-90d6d2c4e5e0/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 TlBSe3 / Cc (9) / materials id 29959](https://mdr.nims.go.jp/datasets/7eaa3eb3-1aa2-4e82-b3fa-3a921d427cca)

## 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: "Cc"  number: 9  Hall_symbol: "C -2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.613256725000000,    -5.982096495000000,    -0.065984565000000 ] # a  - [     3.613256725000000,     5.982096495000000,    -0.065984565000000 ] # b  - [    -2.775409070000000,     0.000000000000000,     5.484184320000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.773312900000000,  0.724097960000000,  0.420860610000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.724097960000000,  0.773312900000000,  0.920860610000000 ]    mass: 10.811000  - symbol: Se # 3    coordinates: [  0.694193140000000,  0.034021900000000,  0.116155910000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.034021900000000,  0.694193140000000,  0.616155910000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.080518530000000,  0.955239170000000,  0.987263450000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.955239170000000,  0.080518530000000,  0.487263450000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.515690780000000,  0.622216280000000,  0.552787820000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.622216280000000,  0.515690780000000,  0.052787820000000 ]    mass: 78.960000  - symbol: Tl # 9    coordinates: [  0.457384700000000,  0.101404680000000,  0.521532200000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.101404680000000,  0.457384700000000,  0.021532200000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.139670126745016,    -0.083582737325938,     0.070683571878227 ] # a*  - [     0.139670126745016,     0.083582737325938,     0.070683571878227 ] # b*  - [     0.003360963825798,     0.000000000000000,     0.184043422064644 ] # c*unit_cell:  lattice:  - [     7.226513450000000,     0.000000000000000,    -0.131969130000000 ] # a  - [     0.000000000000000,    11.964192990000001,     0.000000000000000 ] # b  - [    -2.775409070000000,     0.000000000000000,     5.484184320000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.748705430000000,  0.975392530000000,  0.420860610000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.748705430000000,  0.024607470000000,  0.920860610000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.248705430000000,  0.475392530000000,  0.420860610000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.248705430000000,  0.524607470000000,  0.920860610000000 ]    mass: 10.811000    reduced_to: 2  - symbol: Se # 5    coordinates: [  0.364107520000000,  0.669914380000000,  0.116155910000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.364107520000000,  0.330085620000000,  0.616155910000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.517878850000000,  0.437360320000000,  0.987263450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.517878850000000,  0.562639680000000,  0.487263450000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.568953530000000,  0.053262750000000,  0.552787820000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.568953530000000,  0.946737250000000,  0.052787820000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.864107520000000,  0.169914380000000,  0.116155910000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 12    coordinates: [  0.864107520000000,  0.830085620000000,  0.616155910000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 13    coordinates: [  0.017878850000000,  0.937360320000000,  0.987263450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 14    coordinates: [  0.017878850000000,  0.062639680000000,  0.487263450000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 15    coordinates: [  0.068953530000000,  0.553262750000000,  0.552787820000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 16    coordinates: [  0.068953530000000,  0.446737250000000,  0.052787820000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Tl # 17    coordinates: [  0.279394690000000,  0.822009990000000,  0.521532200000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.279394690000000,  0.177990010000000,  0.021532200000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.779394690000000,  0.322009990000000,  0.521532200000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.779394690000000,  0.677990010000000,  0.021532200000000 ]    mass: 204.383300    reduced_to: 18supercell:  lattice:  - [    14.453026899999999,     0.000000000000000,    -0.263938260000000 ] # a  - [     0.000000000000000,    11.964192990000001,     0.000000000000000 ] # b  - [    -5.550818140000000,     0.000000000000000,    10.968368640000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.374352715000000,  0.975392530000000,  0.210430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.874352715000000,  0.975392530000000,  0.210430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.374352715000000,  0.975392530000000,  0.710430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.874352715000000,  0.975392530000000,  0.710430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.374352715000000,  0.024607470000000,  0.460430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.874352715000000,  0.024607470000000,  0.460430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.374352715000000,  0.024607470000000,  0.960430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.874352715000000,  0.024607470000000,  0.960430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.124352715000000,  0.475392530000000,  0.210430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.624352715000000,  0.475392530000000,  0.210430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.124352715000000,  0.475392530000000,  0.710430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.624352715000000,  0.475392530000000,  0.710430305000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.124352715000000,  0.524607470000000,  0.460430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.624352715000000,  0.524607470000000,  0.460430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.124352715000000,  0.524607470000000,  0.960430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.624352715000000,  0.524607470000000,  0.960430305000000 ]    mass: 10.811000    reduced_to: 5  - symbol: Se # 17    coordinates: [  0.182053760000000,  0.669914380000000,  0.058077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.682053760000000,  0.669914380000000,  0.058077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.182053760000000,  0.669914380000000,  0.558077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.682053760000000,  0.669914380000000,  0.558077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.182053760000000,  0.330085620000000,  0.308077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.682053760000000,  0.330085620000000,  0.308077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.182053760000000,  0.330085620000000,  0.808077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.682053760000000,  0.330085620000000,  0.808077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.258939425000000,  0.437360320000000,  0.493631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.758939425000000,  0.437360320000000,  0.493631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.258939425000000,  0.437360320000000,  0.993631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.758939425000000,  0.437360320000000,  0.993631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.258939425000000,  0.562639680000000,  0.243631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.758939425000000,  0.562639680000000,  0.243631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.258939425000000,  0.562639680000000,  0.743631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 32    coordinates: [  0.758939425000000,  0.562639680000000,  0.743631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 33    coordinates: [  0.284476765000000,  0.053262750000000,  0.276393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.784476765000000,  0.053262750000000,  0.276393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.284476765000000,  0.053262750000000,  0.776393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.784476765000000,  0.053262750000000,  0.776393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.284476765000000,  0.946737250000000,  0.026393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.784476765000000,  0.946737250000000,  0.026393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.284476765000000,  0.946737250000000,  0.526393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.784476765000000,  0.946737250000000,  0.526393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.432053760000000,  0.169914380000000,  0.058077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 42    coordinates: [  0.932053760000000,  0.169914380000000,  0.058077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 43    coordinates: [  0.432053760000000,  0.169914380000000,  0.558077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 44    coordinates: [  0.932053760000000,  0.169914380000000,  0.558077955000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 45    coordinates: [  0.432053760000000,  0.830085620000000,  0.308077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 46    coordinates: [  0.932053760000000,  0.830085620000000,  0.308077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 47    coordinates: [  0.432053760000000,  0.830085620000000,  0.808077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 48    coordinates: [  0.932053760000000,  0.830085620000000,  0.808077955000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 49    coordinates: [  0.008939425000000,  0.937360320000000,  0.493631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 50    coordinates: [  0.508939425000000,  0.937360320000000,  0.493631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 51    coordinates: [  0.008939425000000,  0.937360320000000,  0.993631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 52    coordinates: [  0.508939425000000,  0.937360320000000,  0.993631725000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 53    coordinates: [  0.008939425000000,  0.062639680000000,  0.243631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 54    coordinates: [  0.508939425000000,  0.062639680000000,  0.243631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 55    coordinates: [  0.008939425000000,  0.062639680000000,  0.743631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 56    coordinates: [  0.508939425000000,  0.062639680000000,  0.743631725000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 57    coordinates: [  0.034476765000000,  0.553262750000000,  0.276393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.534476765000000,  0.553262750000000,  0.276393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 59    coordinates: [  0.034476765000000,  0.553262750000000,  0.776393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 60    coordinates: [  0.534476765000000,  0.553262750000000,  0.776393910000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 61    coordinates: [  0.034476765000000,  0.446737250000000,  0.026393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.534476765000000,  0.446737250000000,  0.026393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 63    coordinates: [  0.034476765000000,  0.446737250000000,  0.526393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 64    coordinates: [  0.534476765000000,  0.446737250000000,  0.526393910000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Tl # 65    coordinates: [  0.139697345000000,  0.822009990000000,  0.260766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 66    coordinates: [  0.639697345000000,  0.822009990000000,  0.260766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 67    coordinates: [  0.139697345000000,  0.822009990000000,  0.760766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 68    coordinates: [  0.639697345000000,  0.822009990000000,  0.760766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 69    coordinates: [  0.139697345000000,  0.177990010000000,  0.010766100000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 70    coordinates: [  0.639697345000000,  0.177990010000000,  0.010766100000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 71    coordinates: [  0.139697345000000,  0.177990010000000,  0.510766100000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 72    coordinates: [  0.639697345000000,  0.177990010000000,  0.510766100000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 73    coordinates: [  0.389697345000000,  0.322009990000000,  0.260766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 74    coordinates: [  0.889697345000000,  0.322009990000000,  0.260766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 75    coordinates: [  0.389697345000000,  0.322009990000000,  0.760766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 76    coordinates: [  0.889697345000000,  0.322009990000000,  0.760766100000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 77    coordinates: [  0.389697345000000,  0.677990010000000,  0.010766100000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 78    coordinates: [  0.889697345000000,  0.677990010000000,  0.010766100000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 79    coordinates: [  0.389697345000000,  0.677990010000000,  0.510766100000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 80    coordinates: [  0.889697345000000,  0.677990010000000,  0.510766100000000 ]    mass: 204.383300    reduced_to: 69displacements:- atom:    1  displacement:    [   0.0099983329505912,  0.0000000000000000, -0.0001825875382464 ]  forces:  - [  -0.1308796900000000,  0.0018514200000000,  0.0022733000000000 ]  - [   0.0003014700000000, -0.0013209200000000,  0.0025066800000000 ]  - [   0.0002128100000000, -0.0008785900000000,  0.0022989400000000 ]  - [   0.0002668200000000, -0.0014445800000000,  0.0026852100000000 ]  - [  -0.0032077700000000,  0.0052672200000000, -0.0050581700000000 ]  - [   0.0002179900000000,  0.0013104400000000,  0.0027391200000000 ]  - [  -0.0031651100000000, -0.0030012800000000, -0.0031282700000000 ]  - [   0.0002181100000000,  0.0015146100000000,  0.0028015500000000 ]  - [  -0.0003686700000000, -0.0014912400000000,  0.0031279500000000 ]  - [  -0.0003796800000000, -0.0012670600000000,  0.0025244300000000 ]  - [   0.0002576600000000, -0.0013018200000000,  0.0026146900000000 ]  - [   0.0002586200000000, -0.0013266600000000,  0.0026570600000000 ]  - [   0.0000845000000000,  0.0013009400000000,  0.0024335900000000 ]  - [  -0.0000078500000000,  0.0015435400000000,  0.0024686300000000 ]  - [  -0.0000053100000000,  0.0013649200000000,  0.0028098600000000 ]  - [   0.0000883100000000,  0.0013405400000000,  0.0027369400000000 ]  - [   0.0015122600000000,  0.0012471700000000,  0.0009291200000000 ]  - [   0.0011991900000000,  0.0013089600000000,  0.0011158200000000 ]  - [   0.0018635900000000,  0.0015340000000000,  0.0010721700000000 ]  - [   0.0011173000000000,  0.0014149200000000,  0.0010527200000000 ]  - [   0.0022129400000000, -0.0010010500000000,  0.0007897000000000 ]  - [   0.0016674600000000, -0.0017525700000000,  0.0009358000000000 ]  - [   0.0012670600000000, -0.0013402300000000,  0.0009922600000000 ]  - [   0.0010520800000000, -0.0013388300000000,  0.0010136400000000 ]  - [   0.0021189300000000,  0.0030852000000000,  0.0008169100000000 ]  - [   0.0016999500000000,  0.0023744100000000,  0.0009358400000000 ]  - 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