# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9b89467-5f26-43ff-9ffb-f87145ff9e37/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 TlS / P4_12_12 (92) / materials id 561066](https://mdr.nims.go.jp/datasets/ebb10c1c-5e86-4d17-b302-6dd1198b4b9c)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.778025450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.778025450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.865172950000002 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.415766510000000,  0.632140290000000,  0.815915680000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.878024380000000,  0.869132420000000,  0.201617950000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.130867580000000,  0.121975620000000,  0.298382050000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.907024300000000,  0.376698440000000,  0.937362600000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.628360420000000,  0.125917570000000,  0.695046790000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.128360420000000,  0.374082430000000,  0.054953210000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.630867580000000,  0.378024380000000,  0.451617950000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.621975620000000,  0.369132420000000,  0.048382050000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.407024300000000,  0.123301560000000,  0.812637400000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.378024380000000,  0.630867580000000,  0.548382050000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.869132420000000,  0.878024380000000,  0.798382050000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.125917570000000,  0.628360420000000,  0.304953210000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.623301560000000,  0.092975700000000,  0.562637400000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.915766510000000,  0.867859710000000,  0.934084320000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.132140290000000,  0.084233490000000,  0.565915680000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.092975700000000,  0.623301560000000,  0.437362600000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.876698440000000,  0.592975700000000,  0.687362600000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.592975700000000,  0.876698440000000,  0.312637400000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.625917570000000,  0.871639580000000,  0.445046790000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.632140290000000,  0.415766510000000,  0.184084320000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.123301560000000,  0.407024300000000,  0.187362600000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.874082430000000,  0.371639580000000,  0.804953210000000 ]    mass: 204.383300  - symbol: Tl # 23    coordinates: [  0.374082430000000,  0.128360420000000,  0.945046790000000 ]    mass: 204.383300  - symbol: Tl # 24    coordinates: [  0.367859710000000,  0.584233490000000,  0.684084320000000 ]    mass: 204.383300  - symbol: Tl # 25    coordinates: [  0.376698440000000,  0.907024300000000,  0.062637400000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.084233490000000,  0.132140290000000,  0.434084320000000 ]    mass: 204.383300  - symbol: Tl # 27    coordinates: [  0.369132420000000,  0.621975620000000,  0.951617950000000 ]    mass: 204.383300  - symbol: Tl # 28    coordinates: [  0.371639580000000,  0.874082430000000,  0.195046790000000 ]    mass: 204.383300  - symbol: Tl # 29    coordinates: [  0.867859710000000,  0.915766510000000,  0.065915680000000 ]    mass: 204.383300  - symbol: Tl # 30    coordinates: [  0.584233490000000,  0.367859710000000,  0.315915680000000 ]    mass: 204.383300  - symbol: Tl # 31    coordinates: [  0.121975620000000,  0.130867580000000,  0.701617950000000 ]    mass: 204.383300  - symbol: Tl # 32    coordinates: [  0.871639580000000,  0.625917570000000,  0.554953210000000 ]    mass: 204.383300  - symbol: S  # 33    coordinates: [  0.886041970000000,  0.886041970000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.696620240000000,  0.132172890000000,  0.396227300000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.616341170000000,  0.852130090000000,  0.740176890000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.861064480000000,  0.138935520000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.303379760000000,  0.867827110000000,  0.896227300000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.647869910000000,  0.116341170000000,  0.990176890000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.132172890000000,  0.696620240000000,  0.603772700000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.616933420000000,  0.692273920000000,  0.605918030000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.883658830000000,  0.352130090000000,  0.509823110000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.852130090000000,  0.616341170000000,  0.259823110000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.383658830000000,  0.147869910000000,  0.240176890000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.352130090000000,  0.883658830000000,  0.490176890000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.138935520000000,  0.861064480000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.386041970000000,  0.613958030000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.632172890000000,  0.803379760000000,  0.146227300000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.613958030000000,  0.386041970000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.307726080000000,  0.383066580000000,  0.894081970000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.113958030000000,  0.113958030000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.803379760000000,  0.632172890000000,  0.853772700000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.807726080000000,  0.116933420000000,  0.855918030000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.196620240000000,  0.367827110000000,  0.353772700000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.367827110000000,  0.196620240000000,  0.646227300000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.383066580000000,  0.307726080000000,  0.105918030000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.361064480000000,  0.361064480000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.638935520000000,  0.638935520000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.883066580000000,  0.192273920000000,  0.644081970000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.116341170000000,  0.647869910000000,  0.009823110000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.192273920000000,  0.883066580000000,  0.355918030000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.147869910000000,  0.383658830000000,  0.759823110000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.867827110000000,  0.303379760000000,  0.103772700000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.116933420000000,  0.807726080000000,  0.144081970000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.692273920000000,  0.616933420000000,  0.394081970000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.128567334528328,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.128567334528328,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.034643824990489 ] # c*unit_cell:  lattice:  - [     7.778025450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.778025450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.865172950000002 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.415766510000000,  0.632140290000000,  0.815915680000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.878024380000000,  0.869132420000000,  0.201617950000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.130867580000000,  0.121975620000000,  0.298382050000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.907024300000000,  0.376698440000000,  0.937362600000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.628360420000000,  0.125917570000000,  0.695046790000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.128360420000000,  0.374082430000000,  0.054953210000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.630867580000000,  0.378024380000000,  0.451617950000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.621975620000000,  0.369132420000000,  0.048382050000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.407024300000000,  0.123301560000000,  0.812637400000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.378024380000000,  0.630867580000000,  0.548382050000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.869132420000000,  0.878024380000000,  0.798382050000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.125917570000000,  0.628360420000000,  0.304953210000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.623301560000000,  0.092975700000000,  0.562637400000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.915766510000000,  0.867859710000000,  0.934084320000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.132140290000000,  0.084233490000000,  0.565915680000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.092975700000000,  0.623301560000000,  0.437362600000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.876698440000000,  0.592975700000000,  0.687362600000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.592975700000000,  0.876698440000000,  0.312637400000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.625917570000000,  0.871639580000000,  0.445046790000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.632140290000000,  0.415766510000000,  0.184084320000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.123301560000000,  0.407024300000000,  0.187362600000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.874082430000000,  0.371639580000000,  0.804953210000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.374082430000000,  0.128360420000000,  0.945046790000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.367859710000000,  0.584233490000000,  0.684084320000000 ]    mass: 204.383300    reduced_to: 24  - symbol: Tl # 25    coordinates: [  0.376698440000000,  0.907024300000000,  0.062637400000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.084233490000000,  0.132140290000000,  0.434084320000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.369132420000000,  0.621975620000000,  0.951617950000000 ]    mass: 204.383300    reduced_to: 27  - symbol: Tl # 28    coordinates: [  0.371639580000000,  0.874082430000000,  0.195046790000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.867859710000000,  0.915766510000000,  0.065915680000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.584233490000000,  0.367859710000000,  0.315915680000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.121975620000000,  0.130867580000000,  0.701617950000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.871639580000000,  0.625917570000000,  0.554953210000000 ]    mass: 204.383300    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.886041970000000,  0.886041970000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.696620240000000,  0.132172890000000,  0.396227300000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.616341170000000,  0.852130090000000,  0.740176890000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.861064480000000,  0.138935520000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.303379760000000,  0.867827110000000,  0.896227300000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.647869910000000,  0.116341170000000,  0.990176890000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.132172890000000,  0.696620240000000,  0.603772700000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.616933420000000,  0.692273920000000,  0.605918030000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.883658830000000,  0.352130090000000,  0.509823110000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.852130090000000,  0.616341170000000,  0.259823110000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.383658830000000,  0.147869910000000,  0.240176890000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.352130090000000,  0.883658830000000,  0.490176890000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.138935520000000,  0.861064480000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.386041970000000,  0.613958030000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.632172890000000,  0.803379760000000,  0.146227300000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.613958030000000,  0.386041970000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.307726080000000,  0.383066580000000,  0.894081970000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.113958030000000,  0.113958030000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.803379760000000,  0.632172890000000,  0.853772700000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.807726080000000,  0.116933420000000,  0.855918030000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.196620240000000,  0.367827110000000,  0.353772700000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.367827110000000,  0.196620240000000,  0.646227300000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.383066580000000,  0.307726080000000,  0.105918030000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.361064480000000,  0.361064480000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.638935520000000,  0.638935520000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.883066580000000,  0.192273920000000,  0.644081970000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.116341170000000,  0.647869910000000,  0.009823110000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.192273920000000,  0.883066580000000,  0.355918030000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.147869910000000,  0.383658830000000,  0.759823110000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.867827110000000,  0.303379760000000,  0.103772700000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.116933420000000,  0.807726080000000,  0.144081970000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.692273920000000,  0.616933420000000,  0.394081970000000 ]    mass: 32.065000    reduced_to: 64supercell:  lattice:  - [     7.778025450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.778025450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.865172950000002 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.415766510000000,  0.632140290000000,  0.815915680000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.878024380000000,  0.869132420000000,  0.201617950000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.130867580000000,  0.121975620000000,  0.298382050000000 ]    mass: 204.383300    reduced_to: 3  - 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