# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c537ffdf-18ad-47e8-998a-70036e7d16b7/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 Th2AuF11 / I4/mcm (140) / materials id 29890](https://mdr.nims.go.jp/datasets/d4726987-85ec-45cc-9d75-bb9cd94b1caf)

## 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/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -5.655111235000000,     5.655111235000000,     3.149969265000000 ] # a  - [     5.655111235000000,    -5.655111235000000,     3.149969265000000 ] # b  - [     5.655111235000000,     5.655111235000000,    -3.149969265000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.394815850000000,  0.633751040000000,  0.028566890000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.605184150000000,  0.366248960000000,  0.971433110000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.633751040000000,  0.605184150000000,  0.238935190000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.366248960000000,  0.394815850000000,  0.761064810000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.105184150000000,  0.133751040000000,  0.238935190000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.133751040000000,  0.894815850000000,  0.028566890000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.558386220000000,  0.250000000000000,  0.308386220000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.250000000000000,  0.941613780000000,  0.691613780000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.250000000000000,  0.558386220000000,  0.308386220000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.941613780000000,  0.250000000000000,  0.691613780000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.441613780000000,  0.750000000000000,  0.691613780000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.750000000000000,  0.058386220000000,  0.308386220000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.750000000000000,  0.441613780000000,  0.691613780000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.058386220000000,  0.750000000000000,  0.308386220000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.894815850000000,  0.866248960000000,  0.761064810000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.866248960000000,  0.105184150000000,  0.971433110000000 ]    mass: 18.998403  - symbol: Au # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Th # 25    coordinates: [  0.143941630000000,  0.356058370000000,  0.500000000000000 ]    mass: 232.038060  - symbol: Th # 26    coordinates: [  0.356058370000000,  0.856058370000000,  0.212116740000000 ]    mass: 232.038060  - symbol: Th # 27    coordinates: [  0.643941630000000,  0.143941630000000,  0.787883260000000 ]    mass: 232.038060  - symbol: Th # 28    coordinates: [  0.856058370000000,  0.643941630000000,  0.500000000000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.088415590643992,     0.158731707498105 ] # a*  - [     0.088415590643992,     0.000000000000000,     0.158731707498105 ] # b*  - [     0.088415590643992,     0.088415590643992,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.310222469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.310222469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.299938530000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.633751040000000,  0.394815850000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.366248960000000,  0.605184150000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.105184150000000,  0.133751040000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.894815850000000,  0.866248960000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.633751040000000,  0.605184150000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.894815850000000,  0.133751040000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.308386220000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.191613780000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.808386220000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.691613780000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.691613780000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.808386220000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.191613780000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.308386220000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.366248960000000,  0.394815850000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.105184150000000,  0.866248960000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.133751040000000,  0.894815850000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.866248960000000,  0.105184150000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 25    coordinates: [  0.605184150000000,  0.633751040000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 26    coordinates: [  0.394815850000000,  0.366248960000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 27    coordinates: [  0.133751040000000,  0.105184150000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 28    coordinates: [  0.394815850000000,  0.633751040000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 35    coordinates: [  0.500000000000000,  0.808386220000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 36    coordinates: [  0.691613780000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 37    coordinates: [  0.308386220000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.191613780000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.191613780000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 40    coordinates: [  0.308386220000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 41    coordinates: [  0.691613780000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.808386220000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 43    coordinates: [  0.866248960000000,  0.894815850000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 44    coordinates: [  0.605184150000000,  0.366248960000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: Au # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 45  - symbol: Au # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 46  - symbol: Au # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 45  - symbol: Au # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 46  - symbol: Th # 49    coordinates: [  0.856058370000000,  0.643941630000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 50    coordinates: [  0.856058370000000,  0.356058370000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 50  - symbol: Th # 51    coordinates: [  0.143941630000000,  0.643941630000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 51  - symbol: Th # 52    coordinates: [  0.143941630000000,  0.356058370000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 52  - symbol: Th # 53    coordinates: [  0.356058370000000,  0.143941630000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 54    coordinates: [  0.356058370000000,  0.856058370000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 50  - symbol: Th # 55    coordinates: [  0.643941630000000,  0.143941630000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 51  - symbol: Th # 56    coordinates: [  0.643941630000000,  0.856058370000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 52supercell:  lattice:  - [    11.310222469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.310222469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.599877060000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.633751040000000,  0.394815850000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.633751040000000,  0.394815850000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.366248960000000,  0.605184150000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.366248960000000,  0.605184150000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.105184150000000,  0.133751040000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.105184150000000,  0.133751040000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.894815850000000,  0.866248960000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.894815850000000,  0.866248960000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.633751040000000,  0.605184150000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.633751040000000,  0.605184150000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.894815850000000,  0.133751040000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.894815850000000,  0.133751040000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.308386220000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.308386220000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.191613780000000,  0.500000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.191613780000000,  0.500000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.808386220000000,  0.500000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.808386220000000,  0.500000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.691613780000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.691613780000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.691613780000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.691613780000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.808386220000000,  0.500000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.808386220000000,  0.500000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.191613780000000,  0.500000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.191613780000000,  0.500000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.308386220000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.308386220000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.366248960000000,  0.394815850000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.366248960000000,  0.394815850000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.105184150000000,  0.866248960000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.105184150000000,  0.866248960000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.133751040000000,  0.894815850000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 46    coordinates: [  0.133751040000000,  0.894815850000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 47    coordinates: [  0.866248960000000,  0.105184150000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 48    coordinates: [  0.866248960000000,  0.105184150000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 49    coordinates: [  0.605184150000000,  0.633751040000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 50    coordinates: [  0.605184150000000,  0.633751040000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 51    coordinates: [  0.394815850000000,  0.366248960000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 7  - 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