# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c2f0cb5-99a6-4a7f-bc2a-bb2390464c14/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 TlF / Pbcm (57) / materials id 720](https://mdr.nims.go.jp/datasets/c6555de4-1c63-40e6-b6de-a0af4be2867f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     6.009283340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.472983109999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.043114059999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.856582810000000,  0.071953110000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.143417190000000,  0.928046890000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.143417190000000,  0.571953110000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.856582810000000,  0.428046890000000,  0.750000000000000 ]    mass: 18.998403  - symbol: Tl # 5    coordinates: [  0.260179050000000,  0.012304540000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.739820950000000,  0.987695460000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.739820950000000,  0.512304540000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.260179050000000,  0.487695460000000,  0.750000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.166409194478089,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.182715710957127,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.198290181047382 ] # c*unit_cell:  lattice:  - [     6.009283340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.472983110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.043114060000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.856582810000000,  0.071953110000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.143417190000000,  0.928046890000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.143417190000000,  0.571953110000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.856582810000000,  0.428046890000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.260179050000000,  0.012304540000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.739820950000000,  0.987695460000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.739820950000000,  0.512304540000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.260179050000000,  0.487695460000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 8supercell:  lattice:  - [    12.018566679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.418949330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.129342179999998 ] # c  points:  - symbol: F  # 1    coordinates: [  0.428291405000000,  0.023984370000000,  0.083333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.928291405000000,  0.023984370000000,  0.083333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.428291405000000,  0.357317703333333,  0.083333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.928291405000000,  0.357317703333333,  0.083333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.428291405000000,  0.690651036666667,  0.083333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.928291405000000,  0.690651036666667,  0.083333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.428291405000000,  0.023984370000000,  0.416666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.928291405000000,  0.023984370000000,  0.416666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.428291405000000,  0.357317703333333,  0.416666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.928291405000000,  0.357317703333333,  0.416666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.428291405000000,  0.690651036666667,  0.416666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.928291405000000,  0.690651036666667,  0.416666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.428291405000000,  0.023984370000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.928291405000000,  0.023984370000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.428291405000000,  0.357317703333333,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.928291405000000,  0.357317703333333,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.428291405000000,  0.690651036666667,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.928291405000000,  0.690651036666667,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.071708595000000,  0.309348963333333,  0.250000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.571708595000000,  0.309348963333333,  0.250000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.071708595000000,  0.642682296666667,  0.250000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.571708595000000,  0.642682296666667,  0.250000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.071708595000000,  0.976015630000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.571708595000000,  0.976015630000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.071708595000000,  0.309348963333333,  0.583333333333333 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.571708595000000,  0.309348963333333,  0.583333333333333 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 27    coordinates: [  0.071708595000000,  0.642682296666667,  0.583333333333333 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 28    coordinates: [  0.571708595000000,  0.642682296666667,  0.583333333333333 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 29    coordinates: [  0.071708595000000,  0.976015630000000,  0.583333333333333 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 30    coordinates: [  0.571708595000000,  0.976015630000000,  0.583333333333333 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 31    coordinates: [  0.071708595000000,  0.309348963333333,  0.916666666666667 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.571708595000000,  0.309348963333333,  0.916666666666667 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 33    coordinates: [  0.071708595000000,  0.642682296666667,  0.916666666666667 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 34    coordinates: [  0.571708595000000,  0.642682296666667,  0.916666666666667 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 35    coordinates: [  0.071708595000000,  0.976015630000000,  0.916666666666667 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 36    coordinates: [  0.571708595000000,  0.976015630000000,  0.916666666666667 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 37    coordinates: [  0.071708595000000,  0.190651036666667,  0.083333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.571708595000000,  0.190651036666667,  0.083333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.071708595000000,  0.523984370000000,  0.083333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.571708595000000,  0.523984370000000,  0.083333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.071708595000000,  0.857317703333333,  0.083333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.571708595000000,  0.857317703333333,  0.083333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.071708595000000,  0.190651036666667,  0.416666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.571708595000000,  0.190651036666667,  0.416666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.071708595000000,  0.523984370000000,  0.416666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.571708595000000,  0.523984370000000,  0.416666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.071708595000000,  0.857317703333333,  0.416666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.571708595000000,  0.857317703333333,  0.416666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.071708595000000,  0.190651036666667,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 50    coordinates: [  0.571708595000000,  0.190651036666667,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 51    coordinates: [  0.071708595000000,  0.523984370000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 52    coordinates: [  0.571708595000000,  0.523984370000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 53    coordinates: [  0.071708595000000,  0.857317703333333,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 54    coordinates: [  0.571708595000000,  0.857317703333333,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 55    coordinates: [  0.428291405000000,  0.142682296666667,  0.250000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.928291405000000,  0.142682296666667,  0.250000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.428291405000000,  0.476015630000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.928291405000000,  0.476015630000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.428291405000000,  0.809348963333333,  0.250000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.928291405000000,  0.809348963333333,  0.250000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.428291405000000,  0.142682296666667,  0.583333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 62    coordinates: [  0.928291405000000,  0.142682296666667,  0.583333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 63    coordinates: [  0.428291405000000,  0.476015630000000,  0.583333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 64    coordinates: [  0.928291405000000,  0.476015630000000,  0.583333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 65    coordinates: [  0.428291405000000,  0.809348963333333,  0.583333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 66    coordinates: [  0.928291405000000,  0.809348963333333,  0.583333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 67    coordinates: [  0.428291405000000,  0.142682296666667,  0.916666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 68    coordinates: [  0.928291405000000,  0.142682296666667,  0.916666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 69    coordinates: [  0.428291405000000,  0.476015630000000,  0.916666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 70    coordinates: [  0.928291405000000,  0.476015630000000,  0.916666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 71    coordinates: [  0.428291405000000,  0.809348963333333,  0.916666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 72    coordinates: [  0.928291405000000,  0.809348963333333,  0.916666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: Tl # 73    coordinates: [  0.130089525000000,  0.004101513333333,  0.083333333333333 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 74    coordinates: [  0.630089525000000,  0.004101513333333,  0.083333333333333 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 75    coordinates: [  0.130089525000000,  0.337434846666667,  0.083333333333333 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 76    coordinates: [  0.630089525000000,  0.337434846666667,  0.083333333333333 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 77    coordinates: [  0.130089525000000,  0.670768180000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 78    coordinates: [  0.630089525000000,  0.670768180000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 79    coordinates: [  0.130089525000000,  0.004101513333333,  0.416666666666667 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 80    coordinates: [  0.630089525000000,  0.004101513333333,  0.416666666666667 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 81    coordinates: [  0.130089525000000,  0.337434846666667,  0.416666666666667 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 82    coordinates: [  0.630089525000000,  0.337434846666667,  0.416666666666667 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 83    coordinates: [  0.130089525000000,  0.670768180000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 84    coordinates: [  0.630089525000000,  0.670768180000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 85    coordinates: [  0.130089525000000,  0.004101513333333,  0.750000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 86    coordinates: [  0.630089525000000,  0.004101513333333,  0.750000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 87    coordinates: [  0.130089525000000,  0.337434846666667,  0.750000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 88    coordinates: [  0.630089525000000,  0.337434846666667,  0.750000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 89    coordinates: [  0.130089525000000,  0.670768180000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 90    coordinates: [  0.630089525000000,  0.670768180000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 91    coordinates: [  0.369910475000000,  0.329231820000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 92    coordinates: [  0.869910475000000,  0.329231820000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 93    coordinates: [  0.369910475000000,  0.662565153333333,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - 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