# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ffcabfe-e83c-481a-8608-9d02e76c6422/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 BrF3 / Cmc2_1 (36) / materials id 23297](https://mdr.nims.go.jp/datasets/fb67ccbb-0b6b-458a-9715-ba9ad6a768e6)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.835265960000000,    -4.034236805000000,     0.000000000000000 ] # a  - [     2.835265960000000,     4.034236805000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.968077490000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.942782680000000,  0.057217320000000,  0.921040890000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.057217320000000,  0.942782680000000,  0.421040890000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.729247550000000,  0.270752450000000,  0.506977080000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.270752450000000,  0.729247550000000,  0.006977080000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.642110830000000,  0.357889170000000,  0.097955320000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.357889170000000,  0.642110830000000,  0.597955320000000 ]    mass: 18.998403  - symbol: Br # 7    coordinates: [  0.162986580000000,  0.837013420000000,  0.744026680000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.837013420000000,  0.162986580000000,  0.244026680000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.176350299073883,    -0.123939179618882,     0.000000000000000 ] # a*  - [     0.176350299073883,     0.123939179618882,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.167558146099072 ] # c*unit_cell:  lattice:  - [     5.670531920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.068473610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.968077490000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.557217320000000,  0.921040890000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.442782680000000,  0.421040890000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.770752450000000,  0.506977080000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.229247550000000,  0.006977080000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.857889170000000,  0.097955320000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.142110830000000,  0.597955320000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.057217320000000,  0.921040890000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.942782680000000,  0.421040890000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.270752450000000,  0.506977080000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.729247550000000,  0.006977080000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.357889170000000,  0.097955320000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.000000000000000,  0.642110830000000,  0.597955320000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Br # 13    coordinates: [  0.500000000000000,  0.337013420000000,  0.744026680000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.500000000000000,  0.662986580000000,  0.244026680000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.000000000000000,  0.837013420000000,  0.744026680000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.000000000000000,  0.162986580000000,  0.244026680000000 ]    mass: 79.904000    reduced_to: 14supercell:  lattice:  - [    11.341063840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.136947220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.936154980000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.250000000000000,  0.278608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.750000000000000,  0.278608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.250000000000000,  0.778608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.750000000000000,  0.778608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.250000000000000,  0.278608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.750000000000000,  0.278608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.250000000000000,  0.778608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.750000000000000,  0.778608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.250000000000000,  0.221391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.750000000000000,  0.221391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.250000000000000,  0.721391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.750000000000000,  0.721391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.250000000000000,  0.221391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.750000000000000,  0.221391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.250000000000000,  0.721391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.750000000000000,  0.721391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.250000000000000,  0.385376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.750000000000000,  0.385376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.250000000000000,  0.885376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.885376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.250000000000000,  0.385376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.750000000000000,  0.385376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.250000000000000,  0.885376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.750000000000000,  0.885376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.250000000000000,  0.114623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.750000000000000,  0.114623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.250000000000000,  0.614623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.750000000000000,  0.614623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.250000000000000,  0.114623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.750000000000000,  0.114623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.250000000000000,  0.614623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.750000000000000,  0.614623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.250000000000000,  0.428944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.750000000000000,  0.428944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.250000000000000,  0.928944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.750000000000000,  0.928944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.250000000000000,  0.428944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.750000000000000,  0.428944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.250000000000000,  0.928944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.750000000000000,  0.928944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.250000000000000,  0.071055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.750000000000000,  0.071055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.250000000000000,  0.571055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.750000000000000,  0.571055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.250000000000000,  0.071055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 46    coordinates: [  0.750000000000000,  0.071055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 47    coordinates: [  0.250000000000000,  0.571055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.750000000000000,  0.571055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.028608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.028608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.000000000000000,  0.528608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.500000000000000,  0.528608660000000,  0.460520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.028608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.028608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.528608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.528608660000000,  0.960520445000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 57    coordinates: [  0.000000000000000,  0.471391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.500000000000000,  0.471391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.971391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.500000000000000,  0.971391340000000,  0.210520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.471391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.471391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.971391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 64    coordinates: [  0.500000000000000,  0.971391340000000,  0.710520445000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.135376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.500000000000000,  0.135376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.635376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.635376225000000,  0.253488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 69    coordinates: [  0.000000000000000,  0.135376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 70    coordinates: [  0.500000000000000,  0.135376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.635376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 72    coordinates: [  0.500000000000000,  0.635376225000000,  0.753488540000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 73    coordinates: [  0.000000000000000,  0.364623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.500000000000000,  0.364623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 75    coordinates: [  0.000000000000000,  0.864623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 76    coordinates: [  0.500000000000000,  0.864623775000000,  0.003488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 77    coordinates: [  0.000000000000000,  0.364623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 78    coordinates: [  0.500000000000000,  0.364623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.864623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 80    coordinates: [  0.500000000000000,  0.864623775000000,  0.503488540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 81    coordinates: [  0.000000000000000,  0.178944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 82    coordinates: [  0.500000000000000,  0.178944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 83    coordinates: [  0.000000000000000,  0.678944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 84    coordinates: [  0.500000000000000,  0.678944585000000,  0.048977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 85    coordinates: [  0.000000000000000,  0.178944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 86    coordinates: [  0.500000000000000,  0.178944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 87    coordinates: [  0.000000000000000,  0.678944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 88    coordinates: [  0.500000000000000,  0.678944585000000,  0.548977660000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 89    coordinates: [  0.000000000000000,  0.321055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 90    coordinates: [  0.500000000000000,  0.321055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 91    coordinates: [  0.000000000000000,  0.821055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 92    coordinates: [  0.500000000000000,  0.821055415000000,  0.298977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 93    coordinates: [  0.000000000000000,  0.321055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 94    coordinates: [  0.500000000000000,  0.321055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 95    coordinates: [  0.000000000000000,  0.821055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 96    coordinates: [  0.500000000000000,  0.821055415000000,  0.798977660000000 ]    mass: 18.998403    reduced_to: 41  - symbol: Br # 97    coordinates: [  0.250000000000000,  0.168506710000000,  0.372013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 98    coordinates: [  0.750000000000000,  0.168506710000000,  0.372013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 99    coordinates: [  0.250000000000000,  0.668506710000000,  0.372013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 100    coordinates: [  0.750000000000000,  0.668506710000000,  0.372013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 101    coordinates: [  0.250000000000000,  0.168506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 102    coordinates: [  0.750000000000000,  0.168506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 103    coordinates: [  0.250000000000000,  0.668506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 104    coordinates: [  0.750000000000000,  0.668506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 105    coordinates: [  0.250000000000000,  0.331493290000000,  0.122013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 106    coordinates: [  0.750000000000000,  0.331493290000000,  0.122013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 107    coordinates: [  0.250000000000000,  0.831493290000000,  0.122013340000000 ]    mass: 79.904000    reduced_to: 105  - 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symbol: Br # 116    coordinates: [  0.500000000000000,  0.918506710000000,  0.372013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 117    coordinates: [  0.000000000000000,  0.418506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 118    coordinates: [  0.500000000000000,  0.418506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 119    coordinates: [  0.000000000000000,  0.918506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 120    coordinates: [  0.500000000000000,  0.918506710000000,  0.872013340000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 121    coordinates: [  0.000000000000000,  0.081493290000000,  0.122013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 122    coordinates: [  0.500000000000000,  0.081493290000000,  0.122013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 123    coordinates: [  0.000000000000000,  0.581493290000000,  0.122013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 124    coordinates: [  0.500000000000000,  0.581493290000000,  0.122013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 125    coordinates: [  0.000000000000000,  0.081493290000000,  0.622013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 126    coordinates: [  0.500000000000000,  0.081493290000000,  0.622013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 127    coordinates: [  0.000000000000000,  0.581493290000000,  0.622013340000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 128    coordinates: [  0.500000000000000,  0.581493290000000,  0.622013340000000 ]    mass: 79.904000    reduced_to: 105born_effective_charge:- # 1 (F)  - [ -0.355156420000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.627817020000000, -1.402221990000000 ]  - [ -0.000000000000000, -1.793005530000000, -2.511039800000000 ]- # 2 (F)  - [ -0.355156420000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.627817020000000,  1.402221990000000 ]  - [  0.000000000000000,  1.793005530000000, -2.511039800000000 ]- # 3 (F)  - [ -0.295129090000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.801880300000000, -0.790444220000000 ]  - [ -0.000000000000000, -0.737563220000000, -1.513471710000000 ]- # 4 (F)  - [ -0.295129090000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.801880300000000,  0.790444220000000 ]  - [  0.000000000000000,  0.737563220000000, -1.513471710000000 ]- # 5 (F)  - [ -0.290965040000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.503043390000000,  0.528486110000000 ]  - [  0.000000000000000,  0.908948650000000, -0.817121170000000 ]- # 6 (F)  - [ -0.290965040000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.503043390000000, -0.528486110000000 ]  - [ -0.000000000000000, -0.908948650000000, -0.817121170000000 ]- # 7 (Br)  - [  0.941250550000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.932740720000000, -0.442492320000000 ]  - 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