# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ba3ee66-71bc-4935-beff-66e7a59f3361/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 IrBr3 / C2/m (12) / materials id 27397](https://mdr.nims.go.jp/datasets/dc44d286-cfbf-46a5-9b23-e4fbded85e99)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.178178875000000,    -5.507306490000000,     0.029810850000000 ] # a  - [     3.178178875000000,     5.507306490000000,     0.029810850000000 ] # b  - [    -1.980486330000000,     0.000000000000000,     6.085428860000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.432234650000000,  0.080611490000000,  0.775360870000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.919388510000000,  0.567765350000000,  0.224639130000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.216550550000000,  0.216550550000000,  0.225181400000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.783449450000000,  0.783449450000000,  0.774818600000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.080611490000000,  0.432234650000000,  0.775360870000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.567765350000000,  0.919388510000000,  0.224639130000000 ]    mass: 79.904000  - symbol: Ir # 7    coordinates: [  0.166626660000000,  0.833373340000000,  0.000000000000000 ]    mass: 192.217000  - symbol: Ir # 8    coordinates: [  0.833373340000000,  0.166626660000000,  0.000000000000000 ]    mass: 192.217000  reciprocal_lattice: # without 2pi  - [     0.156844010648542,    -0.090788482701641,     0.051044458193175 ] # a*  - [     0.156844010648542,     0.090788482701641,     0.051044458193175 ] # b*  - [    -0.001536671739136,    -0.000000000000000,     0.163826850261946 ] # c*unit_cell:  lattice:  - [     6.356357750000000,     0.000000000000000,     0.059621700000000 ] # a  - [     0.000000000000000,    11.014612980000001,     0.000000000000000 ] # b  - [    -1.980486330000000,     0.000000000000000,     6.085428860000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.256423070000000,  0.824188420000000,  0.775360870000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.743576930000000,  0.824188420000000,  0.224639130000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.216550550000000,  0.000000000000000,  0.225181400000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.783449450000000,  0.000000000000000,  0.774818600000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.256423070000000,  0.175811580000000,  0.775360870000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.743576930000000,  0.175811580000000,  0.224639130000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.756423070000000,  0.324188420000000,  0.775360870000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.243576930000000,  0.324188420000000,  0.224639130000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.716550550000000,  0.500000000000000,  0.225181400000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 10    coordinates: [  0.283449450000000,  0.500000000000000,  0.774818600000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 11    coordinates: [  0.756423070000000,  0.675811580000000,  0.775360870000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 12    coordinates: [  0.243576930000000,  0.675811580000000,  0.224639130000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Ir # 13    coordinates: [  0.500000000000000,  0.333373340000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 13  - symbol: Ir # 14    coordinates: [  0.500000000000000,  0.666626660000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 14  - symbol: Ir # 15    coordinates: [  0.000000000000000,  0.833373340000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 13  - symbol: Ir # 16    coordinates: [  0.000000000000000,  0.166626660000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 14supercell:  lattice:  - [    12.712715500000000,     0.000000000000000,     0.119243400000000 ] # a  - [     0.000000000000000,    22.029225960000002,     0.000000000000000 ] # b  - [    -3.960972660000000,     0.000000000000000,    12.170857720000001 ] # c  points:  - symbol: Br # 1    coordinates: [  0.128211535000000,  0.412094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.628211535000000,  0.412094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.128211535000000,  0.912094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.628211535000000,  0.912094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.128211535000000,  0.412094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 6    coordinates: [  0.628211535000000,  0.412094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 7    coordinates: [  0.128211535000000,  0.912094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.628211535000000,  0.912094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 9    coordinates: [  0.371788465000000,  0.412094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.871788465000000,  0.412094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.371788465000000,  0.912094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.871788465000000,  0.912094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 13    coordinates: [  0.371788465000000,  0.412094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 14    coordinates: [  0.871788465000000,  0.412094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 15    coordinates: [  0.371788465000000,  0.912094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 16    coordinates: [  0.871788465000000,  0.912094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 17    coordinates: [  0.108275275000000,  0.000000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.608275275000000,  0.000000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 19    coordinates: [  0.108275275000000,  0.500000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.608275275000000,  0.500000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 21    coordinates: [  0.108275275000000,  0.000000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 22    coordinates: [  0.608275275000000,  0.000000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 23    coordinates: [  0.108275275000000,  0.500000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 24    coordinates: [  0.608275275000000,  0.500000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 25    coordinates: [  0.391724725000000,  0.000000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.891724725000000,  0.000000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.391724725000000,  0.500000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.891724725000000,  0.500000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.391724725000000,  0.000000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.891724725000000,  0.000000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.391724725000000,  0.500000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 32    coordinates: [  0.891724725000000,  0.500000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 33    coordinates: [  0.128211535000000,  0.087905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.628211535000000,  0.087905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.128211535000000,  0.587905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.628211535000000,  0.587905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.128211535000000,  0.087905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 38    coordinates: [  0.628211535000000,  0.087905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 39    coordinates: [  0.128211535000000,  0.587905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 40    coordinates: [  0.628211535000000,  0.587905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 41    coordinates: [  0.371788465000000,  0.087905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.871788465000000,  0.087905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.371788465000000,  0.587905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.871788465000000,  0.587905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.371788465000000,  0.087905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 46    coordinates: [  0.871788465000000,  0.087905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 47    coordinates: [  0.371788465000000,  0.587905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 48    coordinates: [  0.871788465000000,  0.587905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 49    coordinates: [  0.378211535000000,  0.162094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 50    coordinates: [  0.878211535000000,  0.162094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 51    coordinates: [  0.378211535000000,  0.662094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 52    coordinates: [  0.878211535000000,  0.662094210000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 53    coordinates: [  0.378211535000000,  0.162094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 54    coordinates: [  0.878211535000000,  0.162094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 55    coordinates: [  0.378211535000000,  0.662094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 56    coordinates: [  0.878211535000000,  0.662094210000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 57    coordinates: [  0.121788465000000,  0.162094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 58    coordinates: [  0.621788465000000,  0.162094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 59    coordinates: [  0.121788465000000,  0.662094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 60    coordinates: [  0.621788465000000,  0.662094210000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 61    coordinates: [  0.121788465000000,  0.162094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 62    coordinates: [  0.621788465000000,  0.162094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 63    coordinates: [  0.121788465000000,  0.662094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 64    coordinates: [  0.621788465000000,  0.662094210000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 65    coordinates: [  0.358275275000000,  0.250000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 66    coordinates: [  0.858275275000000,  0.250000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 67    coordinates: [  0.358275275000000,  0.750000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 68    coordinates: [  0.858275275000000,  0.750000000000000,  0.112590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 69    coordinates: [  0.358275275000000,  0.250000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 70    coordinates: [  0.858275275000000,  0.250000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 71    coordinates: [  0.358275275000000,  0.750000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 72    coordinates: [  0.858275275000000,  0.750000000000000,  0.612590700000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 73    coordinates: [  0.141724725000000,  0.250000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 74    coordinates: [  0.641724725000000,  0.250000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 75    coordinates: [  0.141724725000000,  0.750000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 76    coordinates: [  0.641724725000000,  0.750000000000000,  0.387409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 77    coordinates: [  0.141724725000000,  0.250000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 78    coordinates: [  0.641724725000000,  0.250000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 79    coordinates: [  0.141724725000000,  0.750000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 80    coordinates: [  0.641724725000000,  0.750000000000000,  0.887409300000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 81    coordinates: [  0.378211535000000,  0.337905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 82    coordinates: [  0.878211535000000,  0.337905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 83    coordinates: [  0.378211535000000,  0.837905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 84    coordinates: [  0.878211535000000,  0.837905790000000,  0.387680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 85    coordinates: [  0.378211535000000,  0.337905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 86    coordinates: [  0.878211535000000,  0.337905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 87    coordinates: [  0.378211535000000,  0.837905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 88    coordinates: [  0.878211535000000,  0.837905790000000,  0.887680435000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 89    coordinates: [  0.121788465000000,  0.337905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 90    coordinates: [  0.621788465000000,  0.337905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 91    coordinates: [  0.121788465000000,  0.837905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 92    coordinates: [  0.621788465000000,  0.837905790000000,  0.112319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 93    coordinates: [  0.121788465000000,  0.337905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 94    coordinates: [  0.621788465000000,  0.337905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 95    coordinates: [  0.121788465000000,  0.837905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 96    coordinates: [  0.621788465000000,  0.837905790000000,  0.612319565000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Ir # 97    coordinates: [  0.250000000000000,  0.166686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 98    coordinates: [  0.750000000000000,  0.166686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 99    coordinates: [  0.250000000000000,  0.666686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 100    coordinates: [  0.750000000000000,  0.666686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 101    coordinates: [  0.250000000000000,  0.166686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 102    coordinates: [  0.750000000000000,  0.166686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 103    coordinates: [  0.250000000000000,  0.666686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 104    coordinates: [  0.750000000000000,  0.666686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 105    coordinates: [  0.250000000000000,  0.333313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 106    coordinates: [  0.750000000000000,  0.333313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 107    coordinates: [  0.250000000000000,  0.833313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 108    coordinates: [  0.750000000000000,  0.833313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 109    coordinates: [  0.250000000000000,  0.333313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 110    coordinates: [  0.750000000000000,  0.333313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 111    coordinates: [  0.250000000000000,  0.833313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 112    coordinates: [  0.750000000000000,  0.833313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 113    coordinates: [  0.000000000000000,  0.416686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 114    coordinates: [  0.500000000000000,  0.416686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 115    coordinates: [  0.000000000000000,  0.916686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 116    coordinates: [  0.500000000000000,  0.916686670000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 117    coordinates: [  0.000000000000000,  0.416686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 118    coordinates: [  0.500000000000000,  0.416686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 119    coordinates: [  0.000000000000000,  0.916686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 120    coordinates: [  0.500000000000000,  0.916686670000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 97  - symbol: Ir # 121    coordinates: [  0.000000000000000,  0.083313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 122    coordinates: [  0.500000000000000,  0.083313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 123    coordinates: [  0.000000000000000,  0.583313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 124    coordinates: [  0.500000000000000,  0.583313330000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 125    coordinates: [  0.000000000000000,  0.083313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 126    coordinates: [  0.500000000000000,  0.083313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 127    coordinates: [  0.000000000000000,  0.583313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105  - symbol: Ir # 128    coordinates: [  0.500000000000000,  0.583313330000000,  0.500000000000000 ]    mass: 192.217000    reduced_to: 105born_effective_charge:- # 1 (Br)  - [ -0.573857380000000,  0.264233660000000,  0.355060460000000 ]  - [  0.259996530000000, -0.224906670000000,  0.621640700000000 ]  - [  0.159054380000000,  0.244242290000000, -0.047218780000000 ]- # 2 (Br)  - [ -0.573857380000000, -0.264233660000000,  0.355060460000000 ]  - [ -0.259996530000000, -0.224906670000000, -0.621640700000000 ]  - [  0.159054380000000, -0.244242290000000, -0.047218780000000 ]- # 3 (Br)  - [ -0.048202360000000,  0.000000000000000, -0.750099300000000 ]  - [ -0.000000000000000, -0.735806040000000,  0.000000000000000 ]  - [ -0.318851200000000, -0.000000000000000, -0.159821900000000 ]- # 4 (Br)  - [ -0.048202360000000,  0.000000000000000, -0.750099300000000 ]  - [ -0.000000000000000, -0.735806040000000,  0.000000000000000 ]  - [ -0.318851200000000, -0.000000000000000, -0.159821900000000 ]- # 5 (Br)  - [ -0.573857380000000, -0.264233660000000,  0.355060460000000 ]  - [ -0.259996530000000, -0.224906670000000, -0.621640700000000 ]  - [  0.159054380000000, -0.244242290000000, -0.047218780000000 ]- # 6 (Br)  - [ -0.573857380000000,  0.264233660000000,  0.355060460000000 ]  - [  0.259996530000000, -0.224906670000000,  0.621640700000000 ]  - [  0.159054380000000,  0.244242290000000, -0.047218780000000 ]- # 7 (Ir)  - [  1.195917120000000, -0.000000000000000,  0.039978370000000 ]  - [ -0.000000000000000,  1.185619380000000, -0.000000000000000 ]  - [  0.000742450000000,  0.000000000000000,  0.254259460000000 ]- # 8 (Ir)  - [  1.195917120000000, -0.000000000000000,  0.039978370000000 ]  - [ -0.000000000000000,  1.185619380000000, -0.000000000000000 ]  - [  0.000742450000000,  0.000000000000000,  0.254259460000000 ]dielectric_constant:  - [  6.833588360000000,  0.000000000000000, -0.066139030000000 ]  - [  0.000000000000000,  6.823630520000000,  0.000000000000000 ]  - [ -0.066146180000000,  0.000000000000000,  4.399896270000000 ]displacements:- atom:    1  displacement:    [   0.0099995601208336,  0.0000000000000000,  0.0000937944019366 ]  forces:  - [  -0.0863224300000000,  0.0232033300000000,  0.0160285500000000 ]  - [   0.0005616600000000,  0.0004134700000000,  0.0002003500000000 ]  - [   0.0005876600000000,  0.0003094000000000,  0.0004028900000000 ]  - [   0.0005757900000000,  0.0003203800000000,  0.0003834600000000 ]  - [   0.0006329000000000,  0.0003446500000000,  0.0003497100000000 ]  - [   0.0005811500000000,  0.0003314300000000,  0.0003648600000000 ]  - [   0.0005814000000000,  0.0003174400000000,  0.0003812200000000 ]  - [   0.0005788500000000,  0.0003173900000000,  0.0003839800000000 ]  - [  -0.0005178100000000,  0.0003669000000000, -0.0003741800000000 ]  - [  -0.0003233200000000,  0.0002453600000000,  0.0001107500000000 ]  - [  -0.0005787800000000,  0.0003189800000000, -0.0003820200000000 ]  - [  -0.0005800100000000,  0.0003178400000000, -0.0003819100000000 ]  - [   0.0011569200000000, -0.0002505300000000,  0.0020130800000000 ]  - [   0.0058630400000000, -0.0010255000000000, -0.0079475400000000 ]  - [  -0.0005849600000000,  0.0003205000000000, -0.0003898400000000 ]  - [  -0.0005771100000000,  0.0003166100000000, -0.0003857900000000 ]  - [  -0.0003427300000000,  0.0000010700000000,  0.0000019200000000 ]  - [  -0.0002937000000000, -0.0000517600000000,  0.0000473000000000 ]  - [  -0.0003560800000000, -0.0000535400000000,  0.0000435700000000 ]  - [  -0.0002855200000000,  0.0000532400000000,  0.0000582800000000 ]  - [  -0.0003216800000000,  0.0000107900000000, -0.0000191000000000 ]  - [  -0.0003294400000000, -0.0000310300000000,  0.0000321500000000 ]  - [  -0.0019972500000000, -0.0014134300000000, -0.0006925100000000 ]  - [  -0.0003480900000000, -0.0001044600000000,  0.0001652000000000 ]  - [   0.0003207900000000,  0.0000086100000000,  0.0000099300000000 ]  - [   0.0003216300000000, -0.0000470200000000, -0.0000499800000000 ]  - [   0.0012436200000000,  0.0006689400000000,  0.0000297000000000 ]  - [   0.0026891700000000, -0.0025215000000000,  0.0010610700000000 ]  - [   0.0003407400000000,  0.0000100100000000,  0.0000013100000000 ]  - [   0.0003182500000000, -0.0000198600000000, -0.0000246400000000 ]  - [   0.0003230400000000, -0.0000172100000000, -0.0000081900000000 ]  - [   0.0001682000000000, -0.0000249000000000, -0.0000844700000000 ]  - [   0.0002146500000000, -0.0006941700000000,  0.0000317100000000 ]  - [   0.0006572700000000, -0.0002905100000000,  0.0003870400000000 ]  - [   0.0004511600000000, -0.0004166600000000,  0.0002645000000000 ]  - [   0.0005157100000000, -0.0003251400000000,  0.0003894700000000 ]  - [   0.0005801000000000, -0.0003023800000000,  0.0003847400000000 ]  - [   0.0005949400000000, -0.0003065100000000,  0.0003771500000000 ]  - [   0.0005764300000000, -0.0003319300000000,  0.0003582200000000 ]  - [   0.0005644500000000, -0.0003252800000000,  0.0003710100000000 ]  - [  -0.0005693700000000, -0.0003102300000000, -0.0003875200000000 ]  - [  -0.0005770600000000, -0.0003135600000000, -0.0003628700000000 ]  - [  -0.0005717100000000, -0.0003289600000000, -0.0003703800000000 ]  - [  -0.0005930100000000, -0.0003501800000000, -0.0003327100000000 ]  - [  -0.0006892500000000,  0.0000291900000000, -0.0006103300000000 ]  - [  -0.0007368500000000, -0.0001936300000000, -0.0004381200000000 ]  - [  -0.0006924400000000, -0.0003105800000000, -0.0002957300000000 ]  - [  -0.0005022800000000, -0.0002904100000000, -0.0003632600000000 ]  - [   0.0005597300000000,  0.0003014300000000,  0.0004160200000000 ]  - [   0.0006383500000000,  0.0003196900000000,  0.0003577500000000 ]  - [   0.0006362400000000,  0.0002454700000000,  0.0004294400000000 ]  - [   0.0005614100000000,  0.0003951000000000,  0.0003664200000000 ]  - [   0.0005737800000000,  0.0002989900000000,  0.0003771200000000 ]  - [   0.0005533300000000,  0.0003186700000000,  0.0003842200000000 ]  - [   0.0005533400000000,  0.0003303800000000,  0.0003772000000000 ]  - [   0.0005736100000000,  0.0003422200000000,  0.0003667800000000 ]  - [  -0.0006247700000000,  0.0003068900000000, -0.0003464500000000 ]  - [  -0.0005714000000000,  0.0003171000000000, -0.0003957100000000 ]  - [  -0.0006235500000000,  0.0002725500000000, -0.0004074800000000 ]  - [  -0.0005717700000000,  0.0003236700000000, -0.0003789000000000 ]  - [  -0.0004773500000000,  0.0002598700000000, -0.0004531000000000 ]  - [  -0.0005786800000000,  0.0003375900000000, -0.0003548000000000 ]  - [  -0.0004800100000000,  0.0005027600000000, -0.0003041100000000 ]  - [  -0.0005770100000000,  0.0004119900000000, -0.0002959200000000 ]  - [  -0.0003482700000000,  0.0000310000000000,  0.0000020400000000 ]  - [  -0.0003233200000000,  0.0000431000000000,  0.0000143600000000 ]  - [  -0.0003166000000000, -0.0000069100000000,  0.0000222000000000 ]  - [  -0.0003291000000000, -0.0000148300000000,  0.0000161200000000 ]  - [  -0.0016473800000000, -0.0032531500000000,  0.0033379900000000 ]  - [  -0.0001435900000000, -0.0000863700000000,  0.0001444900000000 ]  - [  -0.0003716400000000, -0.0000760800000000, -0.0000490500000000 ]  - [  -0.0003202600000000, -0.0000131300000000,  0.0000143700000000 ]  - [  -0.0002109700000000, -0.0007972900000000, -0.0005723400000000 ]  - [   0.0007106300000000,  0.0008294300000000,  0.0006577000000000 ]  - [   0.0003055000000000, -0.0000084800000000, -0.0000287600000000 ]  - [   0.0003415000000000, -0.0000269100000000, -0.0000000300000000 ]  - [   0.0003616800000000,  0.0000290600000000,  0.0000098600000000 ]  - [   0.0002913000000000,  0.0000313900000000, -0.0000034400000000 ]  - [   0.0003256000000000, -0.0000088300000000, -0.0000204300000000 ]  - [   0.0003233500000000, -0.0000151600000000, -0.0000179200000000 ]  - [   0.0041745800000000, -0.0018434100000000,  0.0000525800000000 ]  - [   0.0041135000000000,  0.0015984500000000,  0.0000756600000000 ]  - [   0.0005716600000000, -0.0003253400000000,  0.0003551200000000 ]  - [   0.0005717500000000, -0.0003283300000000,  0.0003605100000000 ]  - [   0.0007031200000000, -0.0002894600000000,  0.0003500200000000 ]  - [   0.0007026000000000, -0.0003037200000000,  0.0002799900000000 ]  - [   0.0005697900000000, -0.0003274500000000,  0.0003605400000000 ]  - [   0.0005698100000000, -0.0003260200000000,  0.0003634400000000 ]  - [  -0.0001547500000000, -0.0004009700000000, -0.0009123700000000 ]  - [  -0.0004940900000000, -0.0003294700000000, -0.0004285100000000 ]  - [  -0.0005718000000000, -0.0003229200000000, -0.0003638300000000 ]  - [  -0.0005712800000000, -0.0003245400000000, -0.0003647400000000 ]  - [  -0.0012940200000000,  0.0029035300000000, -0.0039002000000000 ]  - [  -0.0015890000000000, -0.0004968600000000,  0.0000011200000000 ]  - [  -0.0005677200000000, -0.0003302400000000, -0.0003595500000000 ]  - [  -0.0005747700000000, -0.0003276800000000, -0.0003566300000000 ]  - [   0.0000557200000000, -0.0011793100000000, -0.0000113500000000 ]  - [   0.0000040000000000, -0.0011461500000000, -0.0000113000000000 ]  - [  -0.0000027300000000, -0.0011146500000000,  0.0000095000000000 ]  - [  -0.0000004200000000, -0.0010993900000000,  0.0000061900000000 ]  - [  -0.0000718300000000, -0.0017624000000000, -0.0003318800000000 ]  - [  -0.0000292300000000, -0.0013056500000000, -0.0000746700000000 ]  - [   0.0001261800000000, -0.0011536600000000,  0.0001149400000000 ]  - [  -0.0000191100000000, -0.0011287800000000, -0.0000234600000000 ]  - [  -0.0002958700000000,  0.0008355200000000, -0.0002072500000000 ]  - [  -0.0000657100000000,  0.0011304700000000, -0.0000525800000000 ]  - [  -0.0000045700000000,  0.0011485300000000,  0.0000028600000000 ]  - [   0.0000016500000000,  0.0011502600000000,  0.0000000400000000 ]  - [   0.0230282400000000, -0.0169441600000000,  0.0167146000000000 ]  - [   0.0005245200000000,  0.0018044800000000,  0.0007023000000000 ]  - [  -0.0000081300000000,  0.0011570800000000, -0.0000018300000000 ]  - [   0.0000008500000000,  0.0011529800000000, -0.0000017400000000 ]  - [   0.0000413100000000, -0.0012672300000000,  0.0002043300000000 ]  - [  -0.0000818300000000, -0.0011781900000000, -0.0000001200000000 ]  - [   0.0000109700000000, -0.0011097500000000, -0.0000024600000000 ]  - [  -0.0000077700000000, -0.0011075600000000, -0.0000031600000000 ]  - [   0.0493837700000000, -0.0002967300000000, -0.0267135300000000 ]  - [  -0.0001823800000000, -0.0011825800000000,  0.0000449800000000 ]  - [   0.0000053500000000, -0.0010952900000000,  0.0000063400000000 ]  - [   0.0000003000000000, -0.0011029400000000, -0.0000052700000000 ]  - [   0.0000351400000000,  0.0011305500000000,  0.0000178500000000 ]  - [  -0.0000983900000000,  0.0011752700000000, -0.0000124100000000 ]  - [   0.0001531400000000,  0.0012436100000000,  0.0000116000000000 ]  - [   0.0000010800000000,  0.0011218800000000, -0.0000016900000000 ]  - [   0.0001000900000000,  0.0011537200000000,  0.0000934900000000 ]  - [  -0.0000766600000000,  0.0011310300000000,  0.0000057800000000 ]  - [  -0.0001559300000000,  0.0008653800000000, -0.0000952700000000 ]  - [   0.0003665300000000,  0.0012322100000000, -0.0002956800000000 ]- atom:    1  displacement:    [  -0.0099995601208336,  0.0000000000000000, -0.0000937944019366 ]  forces:  - [   0.0895141500000000, -0.0221245000000000, -0.0174209800000000 ]  - [   0.0005899800000000,  0.0002296800000000,  0.0005476700000000 ]  - [   0.0005613300000000,  0.0003332400000000,  0.0003488500000000 ]  - [   0.0005725000000000,  0.0003225400000000,  0.0003681400000000 ]  - [   0.0005157400000000,  0.0002975200000000,  0.0004026800000000 ]  - [   0.0005686800000000,  0.0003104700000000,  0.0003862500000000 ]  - [   0.0005683600000000,  0.0003247900000000,  0.0003705400000000 ]  - [   0.0005708600000000,  0.0003247800000000,  0.0003676400000000 ]  - [  -0.0006337000000000,  0.0002760400000000, -0.0003742900000000 ]  - [  -0.0008307900000000,  0.0003951800000000, -0.0008698600000000 ]  - [  -0.0005725100000000,  0.0003230000000000, -0.0003678800000000 ]  - [  -0.0005708700000000,  0.0003244900000000, -0.0003678400000000 ]  - [  -0.0022926200000000,  0.0008788100000000, -0.0027248800000000 ]  - [  -0.0071086700000000,  0.0016425000000000,  0.0072990800000000 ]  - [  -0.0005652400000000,  0.0003220300000000, -0.0003599900000000 ]  - [  -0.0005731600000000,  0.0003258900000000, -0.0003641300000000 ]  - [  -0.0003085700000000, -0.0000009900000000,  0.0000271900000000 ]  - [  -0.0003572400000000,  0.0000511000000000, -0.0000175800000000 ]  - [  -0.0002943800000000,  0.0000529200000000, -0.0000128800000000 ]  - [  -0.0003650900000000, -0.0000520800000000, -0.0000286300000000 ]  - [  -0.0003295800000000, -0.0000111800000000,  0.0000477600000000 ]  - [  -0.0003217700000000,  0.0000292500000000, -0.0000028300000000 ]  - [   0.0013914200000000,  0.0014152000000000,  0.0006996100000000 ]  - [  -0.0003030800000000,  0.0001025400000000, -0.0001356000000000 ]  - [   0.0003298900000000, -0.0000098700000000, -0.0000384200000000 ]  - [   0.0003288900000000,  0.0000451300000000,  0.0000205500000000 ]  - [  -0.0005632300000000, -0.0006451700000000, -0.0000508600000000 ]  - [  -0.0021005800000000,  0.0025674200000000, -0.0010871600000000 ]  - [   0.0003102000000000, -0.0000104600000000, -0.0000301100000000 ]  - [   0.0003318200000000,  0.0000191000000000, -0.0000047900000000 ]  - [   0.0003277800000000,  0.0000172400000000, -0.0000205600000000 ]  - [   0.0004823800000000,  0.0000256000000000,  0.0000540700000000 ]  - [   0.0009324100000000,  0.0000474400000000,  0.0007143500000000 ]  - [   0.0004957100000000, -0.0003502200000000,  0.0003630400000000 ]  - [   0.0007013700000000, -0.0002340400000000,  0.0004855600000000 ]  - [   0.0006338900000000, -0.0003172000000000,  0.0003597200000000 ]  - [   0.0005702200000000, -0.0003399900000000,  0.0003652400000000 ]  - [   0.0005556200000000, -0.0003358300000000,  0.0003727800000000 ]  - [   0.0005728900000000, -0.0003113200000000,  0.0003923500000000 ]  - [   0.0005856400000000, -0.0003177800000000,  0.0003783000000000 ]  - [  -0.0005808000000000, -0.0003318300000000, -0.0003642000000000 ]  - [  -0.0005727500000000, -0.0003288600000000, -0.0003883000000000 ]  - [  -0.0005779100000000, -0.0003136900000000, -0.0003808800000000 ]  - [  -0.0005556800000000, -0.0002930800000000, -0.0004191200000000 ]  - [  -0.0004578300000000, -0.0006797400000000, -0.0001380300000000 ]  - [  -0.0004152800000000, -0.0004476000000000, -0.0003127600000000 ]  - [  -0.0004590800000000, -0.0003328200000000, -0.0004544300000000 ]  - [  -0.0006487500000000, -0.0003519300000000, -0.0003859000000000 ]  - [   0.0005895000000000,  0.0003405500000000,  0.0003366500000000 ]  - [   0.0005107300000000,  0.0003226500000000,  0.0003934100000000 ]  - [   0.0005104300000000,  0.0003966600000000,  0.0003230900000000 ]  - [   0.0005903100000000,  0.0002454900000000,  0.0003868700000000 ]  - [   0.0005761100000000,  0.0003432400000000,  0.0003735500000000 ]  - [   0.0005961500000000,  0.0003233400000000,  0.0003677300000000 ]  - [   0.0005965200000000,  0.0003117400000000,  0.0003743700000000 ]  - [   0.0005761300000000,  0.0003006100000000,  0.0003841100000000 ]  - 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