# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c54a7b8b-3557-410f-bdd5-5c97964dfa8d/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 Th(InBr3)2 / C2/c (15) / materials id 617543](https://mdr.nims.go.jp/datasets/69117a7e-7ae1-4577-9c8d-80dfc1e437ab)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.240217650000000,    -7.281534650000000,     0.088512205000000 ] # a  - [     4.240217650000000,     7.281534650000000,     0.088512205000000 ] # b  - [     0.034948690000000,     0.000000000000000,     8.968251290000000 ] # c  points:  - symbol: Th # 1    coordinates: [  0.054016880000000,  0.945983120000000,  0.750000000000000 ]    mass: 232.038060  - symbol: Th # 2    coordinates: [  0.945983120000000,  0.054016880000000,  0.250000000000000 ]    mass: 232.038060  - symbol: In # 3    coordinates: [  0.398103920000000,  0.710512720000000,  0.514214460000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.710512720000000,  0.398103920000000,  0.014214460000000 ]    mass: 114.818000  - symbol: In # 5    coordinates: [  0.601896080000000,  0.289487280000000,  0.485785540000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.289487280000000,  0.601896080000000,  0.985785540000000 ]    mass: 114.818000  - symbol: Br # 7    coordinates: [  0.329245290000000,  0.297304150000000,  0.179655500000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.670754710000000,  0.702695850000000,  0.820344500000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.834105050000000,  0.062090330000000,  0.559484290000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.165894950000000,  0.937909670000000,  0.440515710000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.702695850000000,  0.670754710000000,  0.320344500000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.937909670000000,  0.165894950000000,  0.940515710000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.998839520000000,  0.577811420000000,  0.714746840000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.577811420000000,  0.998839520000000,  0.214746840000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.001160480000000,  0.422188580000000,  0.285253160000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.062090330000000,  0.834105050000000,  0.059484290000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.422188580000000,  0.001160480000000,  0.785253160000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.297304150000000,  0.329245290000000,  0.679655500000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.117928068265708,    -0.068666843465477,    -0.000459557985927 ] # a*  - [     0.117928068265708,     0.068666843465477,    -0.000459557985927 ] # b*  - [    -0.002327783425343,     0.000000000000000,     0.111513529298232 ] # c*unit_cell:  lattice:  - [     8.480435300000000,     0.000000000000000,     0.177024410000000 ] # a  - [     0.000000000000000,    14.563069300000000,     0.000000000000000 ] # b  - [     0.034948690000000,     0.000000000000000,     8.968251290000000 ] # c  points:  - symbol: Th # 1    coordinates: [  0.500000000000000,  0.445983120000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 2    coordinates: [  0.500000000000000,  0.554016880000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 2  - symbol: Th # 3    coordinates: [  0.000000000000000,  0.945983120000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 4    coordinates: [  0.000000000000000,  0.054016880000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 2  - symbol: In # 5    coordinates: [  0.554308320000000,  0.156204400000000,  0.514214460000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.554308320000000,  0.843795600000000,  0.014214460000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.445691680000000,  0.843795600000000,  0.485785540000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.445691680000000,  0.156204400000000,  0.985785540000000 ]    mass: 114.818000    reduced_to: 8  - symbol: In # 9    coordinates: [  0.054308320000000,  0.656204400000000,  0.514214460000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 10    coordinates: [  0.054308320000000,  0.343795600000000,  0.014214460000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 11    coordinates: [  0.945691680000000,  0.343795600000000,  0.485785540000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 12    coordinates: [  0.945691680000000,  0.656204400000000,  0.985785540000000 ]    mass: 114.818000    reduced_to: 8  - symbol: Br # 13    coordinates: [  0.313274720000000,  0.984029430000000,  0.179655500000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.686725280000000,  0.015970570000000,  0.820344500000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.448097690000000,  0.613992640000000,  0.559484290000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.551902310000000,  0.386007360000000,  0.440515710000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.686725280000000,  0.984029430000000,  0.320344500000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.551902310000000,  0.613992640000000,  0.940515710000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.288325470000000,  0.289485950000000,  0.714746840000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.288325470000000,  0.710514050000000,  0.214746840000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.711674530000000,  0.710514050000000,  0.285253160000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.448097690000000,  0.386007360000000,  0.059484290000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.711674530000000,  0.289485950000000,  0.785253160000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.313274720000000,  0.015970570000000,  0.679655500000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.813274720000000,  0.484029430000000,  0.179655500000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 26    coordinates: [  0.186725280000000,  0.515970570000000,  0.820344500000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 27    coordinates: [  0.948097690000000,  0.113992640000000,  0.559484290000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 28    coordinates: [  0.051902310000000,  0.886007360000000,  0.440515710000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 29    coordinates: [  0.186725280000000,  0.484029430000000,  0.320344500000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 30    coordinates: [  0.051902310000000,  0.113992640000000,  0.940515710000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 31    coordinates: [  0.788325470000000,  0.789485950000000,  0.714746840000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 32    coordinates: [  0.788325470000000,  0.210514050000000,  0.214746840000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 33    coordinates: [  0.211674530000000,  0.210514050000000,  0.285253160000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 34    coordinates: [  0.948097690000000,  0.886007360000000,  0.059484290000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 35    coordinates: [  0.211674530000000,  0.789485950000000,  0.785253160000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 36    coordinates: [  0.813274720000000,  0.515970570000000,  0.679655500000000 ]    mass: 79.904000    reduced_to: 24supercell:  lattice:  - [    16.960870600000000,     0.000000000000000,     0.354048820000000 ] # a  - [     0.000000000000000,    14.563069300000000,     0.000000000000000 ] # b  - [     0.069897380000000,     0.000000000000000,    17.936502579999999 ] # c  points:  - symbol: Th # 1    coordinates: [  0.250000000000000,  0.445983120000000,  0.375000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 2    coordinates: [  0.750000000000000,  0.445983120000000,  0.375000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 3    coordinates: [  0.250000000000000,  0.445983120000000,  0.875000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 4    coordinates: [  0.750000000000000,  0.445983120000000,  0.875000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 5    coordinates: [  0.250000000000000,  0.554016880000000,  0.125000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 6    coordinates: [  0.750000000000000,  0.554016880000000,  0.125000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 7    coordinates: [  0.250000000000000,  0.554016880000000,  0.625000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 8    coordinates: [  0.750000000000000,  0.554016880000000,  0.625000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 9    coordinates: [  0.000000000000000,  0.945983120000000,  0.375000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 10    coordinates: [  0.500000000000000,  0.945983120000000,  0.375000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 11    coordinates: [  0.000000000000000,  0.945983120000000,  0.875000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 12    coordinates: [  0.500000000000000,  0.945983120000000,  0.875000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 13    coordinates: [  0.000000000000000,  0.054016880000000,  0.125000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 14    coordinates: [  0.500000000000000,  0.054016880000000,  0.125000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 15    coordinates: [  0.000000000000000,  0.054016880000000,  0.625000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 16    coordinates: [  0.500000000000000,  0.054016880000000,  0.625000000000000 ]    mass: 232.038060    reduced_to: 5  - symbol: In # 17    coordinates: [  0.277154160000000,  0.156204400000000,  0.257107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.777154160000000,  0.156204400000000,  0.257107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 19    coordinates: [  0.277154160000000,  0.156204400000000,  0.757107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 20    coordinates: [  0.777154160000000,  0.156204400000000,  0.757107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 21    coordinates: [  0.277154160000000,  0.843795600000000,  0.007107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.777154160000000,  0.843795600000000,  0.007107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 23    coordinates: [  0.277154160000000,  0.843795600000000,  0.507107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 24    coordinates: [  0.777154160000000,  0.843795600000000,  0.507107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 25    coordinates: [  0.222845840000000,  0.843795600000000,  0.242892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 26    coordinates: [  0.722845840000000,  0.843795600000000,  0.242892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 27    coordinates: [  0.222845840000000,  0.843795600000000,  0.742892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 28    coordinates: [  0.722845840000000,  0.843795600000000,  0.742892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 29    coordinates: [  0.222845840000000,  0.156204400000000,  0.492892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 30    coordinates: [  0.722845840000000,  0.156204400000000,  0.492892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 31    coordinates: [  0.222845840000000,  0.156204400000000,  0.992892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 32    coordinates: [  0.722845840000000,  0.156204400000000,  0.992892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 33    coordinates: [  0.027154160000000,  0.656204400000000,  0.257107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 34    coordinates: [  0.527154160000000,  0.656204400000000,  0.257107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 35    coordinates: [  0.027154160000000,  0.656204400000000,  0.757107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 36    coordinates: [  0.527154160000000,  0.656204400000000,  0.757107230000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 37    coordinates: [  0.027154160000000,  0.343795600000000,  0.007107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 38    coordinates: [  0.527154160000000,  0.343795600000000,  0.007107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 39    coordinates: [  0.027154160000000,  0.343795600000000,  0.507107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 40    coordinates: [  0.527154160000000,  0.343795600000000,  0.507107230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 41    coordinates: [  0.472845840000000,  0.343795600000000,  0.242892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 42    coordinates: [  0.972845840000000,  0.343795600000000,  0.242892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 43    coordinates: [  0.472845840000000,  0.343795600000000,  0.742892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 44    coordinates: [  0.972845840000000,  0.343795600000000,  0.742892770000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 45    coordinates: [  0.472845840000000,  0.656204400000000,  0.492892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 46    coordinates: [  0.972845840000000,  0.656204400000000,  0.492892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 47    coordinates: [  0.472845840000000,  0.656204400000000,  0.992892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 48    coordinates: [  0.972845840000000,  0.656204400000000,  0.992892770000000 ]    mass: 114.818000    reduced_to: 29  - symbol: Br # 49    coordinates: [  0.156637360000000,  0.984029430000000,  0.089827750000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.656637360000000,  0.984029430000000,  0.089827750000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.156637360000000,  0.984029430000000,  0.589827750000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.656637360000000,  0.984029430000000,  0.589827750000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.343362640000000,  0.015970570000000,  0.410172250000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.843362640000000,  0.015970570000000,  0.410172250000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.343362640000000,  0.015970570000000,  0.910172250000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 56    coordinates: [  0.843362640000000,  0.015970570000000,  0.910172250000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 57    coordinates: [  0.224048845000000,  0.613992640000000,  0.279742145000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.724048845000000,  0.613992640000000,  0.279742145000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.224048845000000,  0.613992640000000,  0.779742145000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 60    coordinates: [  0.724048845000000,  0.613992640000000,  0.779742145000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 61    coordinates: [  0.275951155000000,  0.386007360000000,  0.220257855000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.775951155000000,  0.386007360000000,  0.220257855000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.275951155000000,  0.386007360000000,  0.720257855000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.775951155000000,  0.386007360000000,  0.720257855000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.343362640000000,  0.984029430000000,  0.160172250000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.843362640000000,  0.984029430000000,  0.160172250000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.343362640000000,  0.984029430000000,  0.660172250000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.843362640000000,  0.984029430000000,  0.660172250000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.275951155000000,  0.613992640000000,  0.470257855000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 70    coordinates: [  0.775951155000000,  0.613992640000000,  0.470257855000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 71    coordinates: [  0.275951155000000,  0.613992640000000,  0.970257855000000 ]    mass: 79.904000    reduced_to: 69  - 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