# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56155eb4-830b-439c-9409-9712cc763936/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 AlTlF4 / P4/mmm (123) / materials id 5606](https://mdr.nims.go.jp/datasets/c4dac385-c0a4-4fac-b94b-c5ae24269cf9)

## 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: "P4/mmm"  number: 123  Hall_symbol: "-P 4 2"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.645468470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.645468470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.319146580000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.717556750000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.282443250000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Tl # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.274313166669633,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.274313166669633,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.158249217254270 ] # c*unit_cell:  lattice:  - [     3.645468470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.645468470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.319146580000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.717556750000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.282443250000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 6supercell:  lattice:  - [    10.936405409999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.936405409999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.638293160000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.358778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.858778375000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.141221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.641221625000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: Al # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Tl # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 204.383300    reduced_to: 91born_effective_charge:- # 1 (F)  - [ -1.237873060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.237873060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.414419090000000 ]- # 2 (F)  - [ -1.237873060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.237873060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.414419090000000 ]- # 3 (F)  - [ -1.670570380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.714990170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.951391770000000 ]- # 4 (F)  - [ -0.714990170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.670570380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.951391770000000 ]- # 5 (Al)  - [  2.939845330000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.939845330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.397983580000000 ]- # 6 (Tl)  - [  1.921461350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.921461350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.333638140000000 ]dielectric_constant:  - [  2.936374780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.936374780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.570943830000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0336082100000000,  0.0000000000000000,  0.0006399900000000 ]  - 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