# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/386fb1d3-eaae-4bf0-bec1-d8ccb309680b/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 YbBr2 / Pnnm (58) / materials id 22882](https://mdr.nims.go.jp/datasets/98bd2241-ab90-4e56-b7c6-79ed1c84b76d)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     6.442813859999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.768045210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.223600690000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.260784050000000,  0.339287020000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.739215950000000,  0.660712980000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.239215950000000,  0.839287020000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.760784050000000,  0.160712980000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Yb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000  reciprocal_lattice: # without 2pi  - [     0.155211685721431,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.147753150130036,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.236764806476059 ] # c*unit_cell:  lattice:  - [     6.442813860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.768045210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.223600690000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.260784050000000,  0.339287020000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.739215950000000,  0.660712980000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.239215950000000,  0.839287020000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.760784050000000,  0.160712980000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Yb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 6supercell:  lattice:  - [    19.328441580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.536090420000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.894402759999998 ] # c  points:  - symbol: Br # 1    coordinates: [  0.086928016666667,  0.169643510000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.420261350000000,  0.169643510000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.753594683333333,  0.169643510000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.086928016666667,  0.669643510000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.420261350000000,  0.669643510000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 6    coordinates: [  0.753594683333333,  0.669643510000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 7    coordinates: [  0.086928016666667,  0.169643510000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.420261350000000,  0.169643510000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 9    coordinates: [  0.753594683333333,  0.169643510000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 10    coordinates: [  0.086928016666667,  0.669643510000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 11    coordinates: [  0.420261350000000,  0.669643510000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 12    coordinates: [  0.753594683333333,  0.669643510000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 13    coordinates: [  0.086928016666667,  0.169643510000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.420261350000000,  0.169643510000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 15    coordinates: [  0.753594683333333,  0.169643510000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 16    coordinates: [  0.086928016666667,  0.669643510000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 17    coordinates: [  0.420261350000000,  0.669643510000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 18    coordinates: [  0.753594683333333,  0.669643510000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 19    coordinates: [  0.086928016666667,  0.169643510000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 20    coordinates: [  0.420261350000000,  0.169643510000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 21    coordinates: [  0.753594683333333,  0.169643510000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 22    coordinates: [  0.086928016666667,  0.669643510000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 23    coordinates: [  0.420261350000000,  0.669643510000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 24    coordinates: [  0.753594683333333,  0.669643510000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 25    coordinates: [  0.246405316666667,  0.330356490000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.579738650000000,  0.330356490000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.913071983333333,  0.330356490000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.246405316666667,  0.830356490000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.579738650000000,  0.830356490000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.913071983333333,  0.830356490000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.246405316666667,  0.330356490000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 32    coordinates: [  0.579738650000000,  0.330356490000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 33    coordinates: [  0.913071983333333,  0.330356490000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 34    coordinates: [  0.246405316666667,  0.830356490000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 35    coordinates: [  0.579738650000000,  0.830356490000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 36    coordinates: [  0.913071983333333,  0.830356490000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 37    coordinates: [  0.246405316666667,  0.330356490000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 38    coordinates: [  0.579738650000000,  0.330356490000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 39    coordinates: [  0.913071983333333,  0.330356490000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 40    coordinates: [  0.246405316666667,  0.830356490000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 41    coordinates: [  0.579738650000000,  0.830356490000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 42    coordinates: [  0.913071983333333,  0.830356490000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 43    coordinates: [  0.246405316666667,  0.330356490000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 44    coordinates: [  0.579738650000000,  0.330356490000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 45    coordinates: [  0.913071983333333,  0.330356490000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 46    coordinates: [  0.246405316666667,  0.830356490000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 47    coordinates: [  0.579738650000000,  0.830356490000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 48    coordinates: [  0.913071983333333,  0.830356490000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 49    coordinates: [  0.079738650000000,  0.419643510000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.413071983333333,  0.419643510000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.746405316666667,  0.419643510000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.079738650000000,  0.919643510000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.413071983333333,  0.919643510000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.746405316666667,  0.919643510000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.079738650000000,  0.419643510000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.413071983333333,  0.419643510000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.746405316666667,  0.419643510000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.079738650000000,  0.919643510000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.413071983333333,  0.919643510000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.746405316666667,  0.919643510000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.079738650000000,  0.419643510000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 62    coordinates: [  0.413071983333333,  0.419643510000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 63    coordinates: [  0.746405316666667,  0.419643510000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 64    coordinates: [  0.079738650000000,  0.919643510000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 65    coordinates: [  0.413071983333333,  0.919643510000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - 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