# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91ece4be-2aa3-4719-94d2-3eaaef94156b/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 ThBr4 / I4_1/a (88) / materials id 570229](https://mdr.nims.go.jp/datasets/a2756a86-e747-4844-8107-da1908f6817c)

## 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: "I4_1/a"  number: 88  Hall_symbol: "I 4bw -1bw"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:  - [    -3.379901160000000,     3.379901150000000,     6.763179725000000 ] # a  - [     3.379901160000000,    -3.379901150000000,     6.763179725000000 ] # b  - [     3.379901150000000,     3.379901160000000,    -6.763179725000000 ] # c  points:  - symbol: Th # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 232.038060  - symbol: Th # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060  - symbol: Br # 3    coordinates: [  0.012221270000000,  0.394766870000000,  0.057559520000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.144766870000000,  0.587207350000000,  0.882545600000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.737778730000000,  0.855233130000000,  0.442440480000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.045338250000000,  0.987778730000000,  0.382545600000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.704661750000000,  0.262221270000000,  0.117454400000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.412792650000000,  0.295338250000000,  0.557559520000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.605233130000000,  0.662792650000000,  0.617454400000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.337207350000000,  0.954661750000000,  0.942440480000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.000000000218843,     0.147933320257113,     0.073929722457583 ] # a*  - [     0.147933320257113,     0.000000000218843,     0.073929722457583 ] # b*  - [     0.147933320038270,     0.147933320475955,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.759802310000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     6.759802310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.526359449999999 ] # c  points:  - symbol: Th # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 2  - symbol: Th # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 2  - symbol: Br # 5    coordinates: [  0.720052560000000,  0.337506960000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.162493040000000,  0.720052560000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.279947440000000,  0.162493040000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.162493040000000,  0.220052560000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.837506960000000,  0.279947440000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.720052560000000,  0.837506960000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.837506960000000,  0.779947440000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.279947440000000,  0.662493040000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.220052560000000,  0.837506960000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 14    coordinates: [  0.662493040000000,  0.220052560000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 15    coordinates: [  0.779947440000000,  0.662493040000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 16    coordinates: [  0.662493040000000,  0.720052560000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 17    coordinates: [  0.337506960000000,  0.779947440000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 18    coordinates: [  0.220052560000000,  0.337506960000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 19    coordinates: [  0.337506960000000,  0.279947440000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 20    coordinates: [  0.779947440000000,  0.162493040000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 12supercell:  lattice:  - [    13.519604620000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,    13.519604620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.526359449999999 ] # c  points:  - symbol: Th # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Br # 17    coordinates: [  0.360026280000000,  0.168753480000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.860026280000000,  0.168753480000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 19    coordinates: [  0.360026280000000,  0.668753480000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.860026280000000,  0.668753480000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 21    coordinates: [  0.081246520000000,  0.360026280000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.581246520000000,  0.360026280000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 23    coordinates: [  0.081246520000000,  0.860026280000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 24    coordinates: [  0.581246520000000,  0.860026280000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 25    coordinates: [  0.139973720000000,  0.081246520000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.639973720000000,  0.081246520000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.139973720000000,  0.581246520000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.639973720000000,  0.581246520000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.081246520000000,  0.110026280000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.581246520000000,  0.110026280000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 31    coordinates: [  0.081246520000000,  0.610026280000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 32    coordinates: [  0.581246520000000,  0.610026280000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.418753480000000,  0.139973720000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.918753480000000,  0.139973720000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.418753480000000,  0.639973720000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.918753480000000,  0.639973720000000,  0.424714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.360026280000000,  0.418753480000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.860026280000000,  0.418753480000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.360026280000000,  0.918753480000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.860026280000000,  0.918753480000000,  0.575285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.418753480000000,  0.389973720000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.918753480000000,  0.389973720000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.418753480000000,  0.889973720000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.918753480000000,  0.889973720000000,  0.825285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.139973720000000,  0.331246520000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.639973720000000,  0.331246520000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.139973720000000,  0.831246520000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 48    coordinates: [  0.639973720000000,  0.831246520000000,  0.674714310000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 49    coordinates: [  0.110026280000000,  0.418753480000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 50    coordinates: [  0.610026280000000,  0.418753480000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 51    coordinates: [  0.110026280000000,  0.918753480000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 52    coordinates: [  0.610026280000000,  0.918753480000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 53    coordinates: [  0.331246520000000,  0.110026280000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 54    coordinates: [  0.831246520000000,  0.110026280000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 55    coordinates: [  0.331246520000000,  0.610026280000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 56    coordinates: [  0.831246520000000,  0.610026280000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 57    coordinates: [  0.389973720000000,  0.331246520000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 58    coordinates: [  0.889973720000000,  0.331246520000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 59    coordinates: [  0.389973720000000,  0.831246520000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 60    coordinates: [  0.889973720000000,  0.831246520000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 61    coordinates: [  0.331246520000000,  0.360026280000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 62    coordinates: [  0.831246520000000,  0.360026280000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 63    coordinates: [  0.331246520000000,  0.860026280000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 64    coordinates: [  0.831246520000000,  0.860026280000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 65    coordinates: [  0.168753480000000,  0.389973720000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 66    coordinates: [  0.668753480000000,  0.389973720000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 67    coordinates: [  0.168753480000000,  0.889973720000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 68    coordinates: [  0.668753480000000,  0.889973720000000,  0.924714310000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 69    coordinates: [  0.110026280000000,  0.168753480000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 70    coordinates: [  0.610026280000000,  0.168753480000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 71    coordinates: [  0.110026280000000,  0.668753480000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 72    coordinates: [  0.610026280000000,  0.668753480000000,  0.075285690000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 73    coordinates: [  0.168753480000000,  0.139973720000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 74    coordinates: [  0.668753480000000,  0.139973720000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 75    coordinates: [  0.168753480000000,  0.639973720000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 76    coordinates: [  0.668753480000000,  0.639973720000000,  0.325285690000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 77    coordinates: [  0.389973720000000,  0.081246520000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 78    coordinates: [  0.889973720000000,  0.081246520000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 79    coordinates: [  0.389973720000000,  0.581246520000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 80    coordinates: [  0.889973720000000,  0.581246520000000,  0.174714310000000 ]    mass: 79.904000    reduced_to: 45born_effective_charge:- # 1 (Th)  - [  4.810231320000000, -0.008301960000000,  0.000000000000000 ]  - [  0.008301960000000,  4.810231320000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  6.391590930000000 ]- # 2 (Th)  - [  4.810231320000000, -0.008301960000000,  0.000000000000000 ]  - [  0.008301960000000,  4.810231320000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.391590930000000 ]- # 3 (Br)  - [ -0.756175690000000, -0.207709670000000, -0.166461080000000 ]  - [ -0.211860650000000, -1.648939970000000,  0.973026800000000 ]  - [ -0.017513440000000,  0.999568800000000, -1.597897730000000 ]- # 4 (Br)  - [ -1.648939970000000,  0.211860650000000, -0.973026800000000 ]  - [  0.207709670000000, -0.756175690000000, -0.166461080000000 ]  - [ -0.999568800000000, -0.017513440000000, -1.597897730000000 ]- # 5 (Br)  - [ -0.756175690000000, -0.207709670000000, -0.166461080000000 ]  - [ -0.211860650000000, -1.648939970000000,  0.973026800000000 ]  - [ -0.017513440000000,  0.999568800000000, -1.597897730000000 ]- # 6 (Br)  - [ -1.648939970000000,  0.211860650000000,  0.973026800000000 ]  - [  0.207709670000000, -0.756175690000000,  0.166461080000000 ]  - [  0.999568800000000,  0.017513440000000, -1.597897730000000 ]- # 7 (Br)  - [ -1.648939970000000,  0.211860650000000,  0.973026800000000 ]  - [  0.207709670000000, -0.756175690000000,  0.166461080000000 ]  - [  0.999568800000000,  0.017513440000000, -1.597897730000000 ]- # 8 (Br)  - [ -0.756175690000000, -0.207709670000000,  0.166461080000000 ]  - [ -0.211860650000000, -1.648939970000000, -0.973026800000000 ]  - [  0.017513440000000, -0.999568800000000, -1.597897730000000 ]- # 9 (Br)  - [ -1.648939970000000,  0.211860650000000, -0.973026800000000 ]  - [  0.207709670000000, -0.756175690000000, -0.166461080000000 ]  - [ -0.999568800000000, -0.017513440000000, -1.597897730000000 ]- # 10 (Br)  - [ -0.756175690000000, -0.207709670000000,  0.166461080000000 ]  - [ -0.211860650000000, -1.648939970000000, -0.973026800000000 ]  - [  0.017513440000000, -0.999568800000000, -1.597897730000000 ]dielectric_constant:  - [  4.477008340000000,  0.000003240000000,  0.000000000000000 ]  - [ -0.000003240000000,  4.477008340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.544096640000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000147933,  0.0000000000000000 ]  forces:  - [  -0.0993571900000000,  0.0000052500000000, -0.0001743200000000 ]  - [   0.0087987500000000,  0.0001860600000000, -0.0000039700000000 ]  - [  -0.0039441400000000, -0.0001857100000000, -0.0000036200000000 ]  - [   0.0023228700000000, -0.0000002500000000,  0.0000016700000000 ]  - [  -0.0119683000000000, -0.0034079100000000, -0.0038198900000000 ]  - [   0.0028473600000000, -0.0000908800000000,  0.0002610400000000 ]  - [  -0.0119660000000000, -0.0033915600000000,  0.0038341200000000 ]  - [   0.0028477300000000, -0.0000962500000000, -0.0002734800000000 ]  - [   0.0011768700000000, -0.0017957500000000, -0.0014088500000000 ]  - [   0.0007241000000000,  0.0017967200000000,  0.0012286600000000 ]  - [   0.0007349400000000,  0.0017961600000000, -0.0012281600000000 ]  - [   0.0011728000000000, -0.0017978300000000,  0.0014176600000000 ]  - [   0.0085483200000000,  0.0033837100000000, -0.0116910700000000 ]  - [   0.0085453000000000,  0.0034154000000000,  0.0117461400000000 ]  - [   0.0005312600000000,  0.0000958500000000,  0.0000746500000000 ]  - [   0.0005288700000000,  0.0000908700000000, -0.0000706100000000 ]  - [   0.0157522900000000,  0.0104626200000000,  0.0024591700000000 ]  - [  -0.0007190600000000, -0.0020902000000000,  0.0031265900000000 ]  - [   0.0021054500000000, -0.0017095800000000,  0.0034270200000000 ]  - [   0.0000396500000000, -0.0018893900000000,  0.0035122200000000 ]  - [   0.0025653900000000,  0.0004498200000000,  0.0038994200000000 ]  - 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