# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b62fe0b-d193-498e-a4f1-1291bb73fdd2/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 Tl9BiTe6 / I4/m (87) / materials id 34361](https://mdr.nims.go.jp/datasets/2c98c0e1-2d43-4927-91f7-bcf3b0d38a13)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.314614800000000,     4.314614789999999,     6.749090515000000 ] # a  - [     4.314614800000000,    -4.314614789999999,     6.749090515000000 ] # b  - [     4.314614789999999,     4.314614800000000,    -6.749090515000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Te # 2    coordinates: [  0.735008970000000,  0.735008970000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 3    coordinates: [  0.170417310000000,  0.350376760000000,  0.520794070000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.350376760000000,  0.829582690000000,  0.179959450000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.264991030000000,  0.264991030000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.649623240000000,  0.170417310000000,  0.820040550000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.829582690000000,  0.649623240000000,  0.479205930000000 ]    mass: 127.600000  - symbol: Tl # 8    coordinates: [  0.697975740000000,  0.191369660000000,  0.205268240000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.507292500000000,  0.302024260000000,  0.493393920000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.986101420000000,  0.492707500000000,  0.794731760000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.808630340000000,  0.013898580000000,  0.506606080000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.191369660000000,  0.986101420000000,  0.493393920000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.013898580000000,  0.507292500000000,  0.205268240000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.492707500000000,  0.697975740000000,  0.506606080000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.302024260000000,  0.808630340000000,  0.794731760000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.000000000134294,     0.115885200361206,     0.074084056050032 ] # a*  - [     0.115885200361206,     0.000000000134294,     0.074084056050032 ] # b*  - [     0.115885200226912,     0.115885200495500,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.629229590000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     8.629229590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.498181030000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Te # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.235008970000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.850376760000000,  0.670417310000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.829582690000000,  0.350376760000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.264991030000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.670417310000000,  0.149623240000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.649623240000000,  0.829582690000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.735008970000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 10    coordinates: [  0.350376760000000,  0.170417310000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 11    coordinates: [  0.329582690000000,  0.850376760000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.764991030000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 13    coordinates: [  0.170417310000000,  0.649623240000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 14    coordinates: [  0.149623240000000,  0.329582690000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Tl # 15    coordinates: [  0.849331080000000,  0.355937160000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.144062840000000,  0.349331080000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.150668920000000,  0.644062840000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.855937160000000,  0.650668920000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.644062840000000,  0.849331080000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.349331080000000,  0.855937160000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.355937160000000,  0.150668920000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.650668920000000,  0.144062840000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.349331080000000,  0.855937160000000,  0.842038580000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 25    coordinates: [  0.644062840000000,  0.849331080000000,  0.657961420000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 27    coordinates: [  0.650668920000000,  0.144062840000000,  0.842038580000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 28    coordinates: [  0.355937160000000,  0.150668920000000,  0.657961420000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 29    coordinates: [  0.144062840000000,  0.349331080000000,  0.842038580000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 30    coordinates: [  0.849331080000000,  0.355937160000000,  0.657961420000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 31    coordinates: [  0.855937160000000,  0.650668920000000,  0.842038580000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 32    coordinates: [  0.150668920000000,  0.644062840000000,  0.657961420000000 ]    mass: 204.383300    reduced_to: 23supercell:  lattice:  - [    17.258459179999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,    17.258459179999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.498181030000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Te # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.235008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.235008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.235008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.235008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 13    coordinates: [  0.425188380000000,  0.335208655000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.925188380000000,  0.335208655000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 15    coordinates: [  0.425188380000000,  0.835208655000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 16    coordinates: [  0.925188380000000,  0.835208655000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 17    coordinates: [  0.414791345000000,  0.175188380000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.914791345000000,  0.175188380000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.414791345000000,  0.675188380000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 20    coordinates: [  0.914791345000000,  0.675188380000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.264991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.264991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.264991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.264991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 25    coordinates: [  0.335208655000000,  0.074811620000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.835208655000000,  0.074811620000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.335208655000000,  0.574811620000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 28    coordinates: [  0.835208655000000,  0.574811620000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 29    coordinates: [  0.324811620000000,  0.414791345000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.824811620000000,  0.414791345000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 31    coordinates: [  0.324811620000000,  0.914791345000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 32    coordinates: [  0.824811620000000,  0.914791345000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.735008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.735008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.735008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.735008970000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 37    coordinates: [  0.175188380000000,  0.085208655000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 38    coordinates: [  0.675188380000000,  0.085208655000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 39    coordinates: [  0.175188380000000,  0.585208655000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 40    coordinates: [  0.675188380000000,  0.585208655000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 41    coordinates: [  0.164791345000000,  0.425188380000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 42    coordinates: [  0.664791345000000,  0.425188380000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 43    coordinates: [  0.164791345000000,  0.925188380000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 44    coordinates: [  0.664791345000000,  0.925188380000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.764991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.764991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.764991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.764991030000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 49    coordinates: [  0.085208655000000,  0.324811620000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 50    coordinates: [  0.585208655000000,  0.324811620000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 51    coordinates: [  0.085208655000000,  0.824811620000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 52    coordinates: [  0.585208655000000,  0.824811620000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 53    coordinates: [  0.074811620000000,  0.164791345000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 54    coordinates: [  0.574811620000000,  0.164791345000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 55    coordinates: [  0.074811620000000,  0.664791345000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 56    coordinates: [  0.574811620000000,  0.664791345000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Tl # 57    coordinates: [  0.424665540000000,  0.177968580000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 58    coordinates: [  0.924665540000000,  0.177968580000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 59    coordinates: [  0.424665540000000,  0.677968580000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 60    coordinates: [  0.924665540000000,  0.677968580000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 61    coordinates: [  0.072031420000000,  0.174665540000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 62    coordinates: [  0.572031420000000,  0.174665540000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 63    coordinates: [  0.072031420000000,  0.674665540000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 64    coordinates: [  0.572031420000000,  0.674665540000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 69    coordinates: [  0.075334460000000,  0.322031420000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 70    coordinates: [  0.575334460000000,  0.322031420000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 71    coordinates: [  0.075334460000000,  0.822031420000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 72    coordinates: [  0.575334460000000,  0.822031420000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 73    coordinates: [  0.427968580000000,  0.325334460000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 74    coordinates: [  0.927968580000000,  0.325334460000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 75    coordinates: [  0.427968580000000,  0.825334460000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 76    coordinates: [  0.927968580000000,  0.825334460000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 77    coordinates: [  0.322031420000000,  0.424665540000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 78    coordinates: [  0.822031420000000,  0.424665540000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 79    coordinates: [  0.322031420000000,  0.924665540000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 80    coordinates: [  0.822031420000000,  0.924665540000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 81    coordinates: [  0.174665540000000,  0.427968580000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 82    coordinates: [  0.674665540000000,  0.427968580000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 83    coordinates: [  0.174665540000000,  0.927968580000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 84    coordinates: [  0.674665540000000,  0.927968580000000,  0.157961420000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 85    coordinates: [  0.177968580000000,  0.075334460000000,  0.342038580000000 ]    mass: 204.383300    reduced_to: 85  - 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