# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a74de64-ceb1-485f-bf36-98b6b3a5d3d1/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 In4Br7 / R-3m (166) / materials id 568692](https://mdr.nims.go.jp/datasets/de203eef-541c-4639-899b-8cbe95600366)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.741565663333337,     2.160193943333331,    15.273404813333318 ] # a  - [    -3.741565666666662,     2.160193943333331,    15.273404813333318 ] # b  - [     0.000000003333337,    -4.320387886666668,    15.273404813333318 ] # c  points:  - symbol: In # 1    coordinates: [  0.849861920000000,  0.849861910000000,  0.849861920000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.292116570000000,  0.292116570000001,  0.292116570000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.583973230000000,  0.583973240000001,  0.583973230000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 5    coordinates: [  0.416026760000000,  0.416026770000000,  0.416026760000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.707883430000000,  0.707883420000000,  0.707883430000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.150138080000000,  0.150138080000000,  0.150138080000000 ]    mass: 114.818000  - symbol: Br # 9    coordinates: [  0.365866110000000,  0.365866110000001,  0.869975680000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.364878390000000,  0.908153320000000,  0.908153320000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.908153320000000,  0.364878390000000,  0.908153320000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.634133890000000,  0.130024310000000,  0.634133890000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.091846680000000,  0.091846680000001,  0.635121600000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.869975680000000,  0.365866110000001,  0.365866110000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.365866110000000,  0.869975680000001,  0.365866110000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.635121600000000,  0.091846680000001,  0.091846680000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.347005080000000,  0.347005090000000,  0.347005080000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.908153320000000,  0.908153320000000,  0.364878390000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.091846680000000,  0.635121600000001,  0.091846680000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.634133890000000,  0.634133890000000,  0.130024310000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.652994920000000,  0.652994930000001,  0.652994920000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.130024310000000,  0.634133890000000,  0.634133890000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.133633896814156,     0.077153566421083,     0.021824428633119 ] # a*  - [    -0.133633896814156,     0.077153566214877,     0.021824428633119 ] # b*  - [     0.000000000000000,    -0.154307132635960,     0.021824428633119 ] # c*unit_cell:  lattice:  - [     7.483131330000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.741565670000000,     6.480581830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    45.820214440000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.183195250000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.292116570000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.250639900000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.082693430000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.041216760000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.150138080000000 ]    mass: 114.818000    reduced_to: 8  - symbol: In # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.516528580000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.625449910000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.583973230000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.416026770000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.374550090000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.483471420000000 ]    mass: 114.818000    reduced_to: 8  - symbol: In # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.849861920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.958783240000000 ]    mass: 114.818000    reduced_to: 2  - 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symbol: Br # 59    coordinates: [  0.498630140000000,  0.501369860000000,  0.867235970000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 60    coordinates: [  0.695516620000000,  0.847758310000000,  0.939604990000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.680338410000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 62    coordinates: [  0.181091640000000,  0.362183280000000,  0.727061680000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 63    coordinates: [  0.152241690000000,  0.847758310000000,  0.939604990000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 64    coordinates: [  0.834703190000000,  0.669406380000000,  0.799430700000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.986328250000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 66    coordinates: [  0.330593620000000,  0.165296810000000,  0.799430700000000 ]    mass: 79.904000    reduced_to: 38supercell:  lattice:  - [     7.483131330000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.741565670000000,     6.480581830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    45.820214440000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.183195250000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.292116570000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.250639900000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.082693430000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.041216760000000 ]    mass: 114.818000    reduced_to: 6  - 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