# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1bebd766-0da3-4522-894b-cab4eec4fdd7/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 Li2FeBr4 / Cmmm (65) / materials id 22967](https://mdr.nims.go.jp/datasets/322e0a6f-b1f2-48e6-8b91-d5dadc4f5672)

## 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: "Cmmm"  number: 65  Hall_symbol: "-C 2 2"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,   3 ]primitive_cell:  lattice:  - [     3.815982245000000,    -5.268291745000000,     0.000000000000000 ] # a  - [     3.815982245000000,     5.268291745000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.640551600000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Fe # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Br # 4    coordinates: [  0.212836490000000,  0.212836490000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.787163510000000,  0.787163510000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.767667500000000,  0.232332500000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.232332500000000,  0.767667500000000,  0.000000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.131027863312294,    -0.094907424304005,     0.000000000000000 ] # a*  - [     0.131027863312294,     0.094907424304005,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.274683649587606 ] # c*unit_cell:  lattice:  - [     7.631964490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.536583490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.640551600000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Fe # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Fe # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.212836490000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.787163510000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.500000000000000,  0.732332500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.500000000000000,  0.267667500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.712836490000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 12    coordinates: [  0.287163510000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 13    coordinates: [  0.000000000000000,  0.232332500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.767667500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 10supercell:  lattice:  - [    15.263928979999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.536583490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.921654800000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.125000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.625000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.625000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.125000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.625000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.125000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.625000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 11    coordinates: [  0.125000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 12    coordinates: [  0.625000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 13    coordinates: [  0.375000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.875000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.375000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.875000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.375000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.875000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.375000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.875000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 21    coordinates: [  0.375000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 22    coordinates: [  0.875000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 23    coordinates: [  0.375000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.875000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Fe # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 33    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 55.845000    reduced_to: 25  - symbol: Fe # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 55.845000    reduced_to: 25  - symbol: Br # 37    coordinates: [  0.106418245000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.606418245000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.106418245000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.606418245000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.106418245000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.606418245000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.393581755000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.893581755000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.393581755000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 46    coordinates: [  0.893581755000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 47    coordinates: [  0.393581755000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 48    coordinates: [  0.893581755000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.250000000000000,  0.732332500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.750000000000000,  0.732332500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.250000000000000,  0.732332500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.750000000000000,  0.732332500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.250000000000000,  0.732332500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.750000000000000,  0.732332500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.250000000000000,  0.267667500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.750000000000000,  0.267667500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.250000000000000,  0.267667500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.750000000000000,  0.267667500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.250000000000000,  0.267667500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.750000000000000,  0.267667500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.356418245000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 62    coordinates: [  0.856418245000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 63    coordinates: [  0.356418245000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 64    coordinates: [  0.856418245000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 65    coordinates: [  0.356418245000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 66    coordinates: [  0.856418245000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 67    coordinates: [  0.143581755000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 68    coordinates: [  0.643581755000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 69    coordinates: [  0.143581755000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 70    coordinates: [  0.643581755000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 71    coordinates: [  0.143581755000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 72    coordinates: [  0.643581755000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 73    coordinates: [  0.000000000000000,  0.232332500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 74    coordinates: [  0.500000000000000,  0.232332500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 75    coordinates: [  0.000000000000000,  0.232332500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 76    coordinates: [  0.500000000000000,  0.232332500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 77    coordinates: [  0.000000000000000,  0.232332500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 78    coordinates: [  0.500000000000000,  0.232332500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 79    coordinates: [  0.000000000000000,  0.767667500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 80    coordinates: [  0.500000000000000,  0.767667500000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 81    coordinates: [  0.000000000000000,  0.767667500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 82    coordinates: [  0.500000000000000,  0.767667500000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 83    coordinates: [  0.000000000000000,  0.767667500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 84    coordinates: [  0.500000000000000,  0.767667500000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55born_effective_charge:- # 1 (Li)  - [  1.220494580000000, -0.460691540000000,  0.000000000000000 ]  - [ -0.551934270000000,  1.134011360000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.175914750000000 ]- # 2 (Li)  - [  1.220494580000000,  0.460691540000000,  0.000000000000000 ]  - [  0.551934270000000,  1.134011360000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.175914750000000 ]- # 3 (Fe)  - [  0.355833940000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.380503240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.626572820000000 ]- # 4 (Br)  - [ -0.579661720000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.373729500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.719899600000000 ]- # 5 (Br)  - [ -0.579661720000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.373729500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.719899600000000 ]- # 6 (Br)  - [ -0.818749830000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.950533490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.769301560000000 ]- # 7 (Br)  - [ -0.818749830000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.950533490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.769301560000000 ]dielectric_constant:  - [  4.160749100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.623063170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.276211010000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0170979600000000,  0.0033562900000000,  0.0000000000000000 ]  - [   0.0005224600000000, -0.0001563300000000,  0.0000000000000000 ]  - [  -0.0021168500000000,  0.0003350000000000, -0.0000012100000000 ]  - [   0.0004462000000000, -0.0001567700000000, -0.0000002100000000 ]  - [  -0.0021168500000000,  0.0003350000000000,  0.0000012100000000 ]  - [   0.0004462000000000, -0.0001567700000000,  0.0000002100000000 ]  - [  -0.0004762700000000, -0.0006679600000000,  0.0000000000000000 ]  - [   0.0003313000000000,  0.0001457600000000,  0.0000000000000000 ]  - [  -0.0004589300000000, -0.0003314500000000, -0.0000003000000000 ]  - [   0.0003229100000000,  0.0001484300000000, -0.0000000800000000 ]  - [  -0.0004589300000000, -0.0003314500000000,  0.0000003000000000 ]  - [   0.0003229100000000,  0.0001484300000000,  0.0000000800000000 ]  - [   0.0000916900000000, -0.0001107300000000,  0.0000000000000000 ]  - [   0.0000923200000000, -0.0001108900000000,  0.0000000000000000 ]  - [   0.0000675700000000, -0.0001151800000000,  0.0000338800000000 ]  - [   0.0000683100000000, -0.0001154300000000, -0.0000343200000000 ]  - [   0.0000675700000000, -0.0001151800000000, -0.0000338800000000 ]  - [   0.0000683100000000, -0.0001154300000000,  0.0000343200000000 ]  - [   0.0017145800000000,  0.0000541500000000,  0.0000000000000000 ]  - [   0.0017022500000000,  0.0000551000000000,  0.0000000000000000 ]  - [   0.0010521700000000,  0.0001646500000000,  0.0007267700000000 ]  - [   0.0010516200000000,  0.0001652800000000, -0.0007295800000000 ]  - [   0.0010521700000000,  0.0001646500000000, -0.0007267700000000 ]  - [   0.0010516200000000,  0.0001652800000000,  0.0007295800000000 ]  - 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