# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77312df6-b5e3-472f-a76c-249fc1ac9395/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 Na3BrO / Pm-3m (221) / materials id 985586](https://mdr.nims.go.jp/datasets/45a588c0-800a-4db8-b073-af6e9b794920)

## 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: "Pm-3m"  number: 221  Hall_symbol: "-P 4 2 3"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.548910120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.548910120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.548910120000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.219832877243132,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.219832877243132,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.219832877243132 ] # c*unit_cell:  lattice:  - [     4.548910120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.548910120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.548910120000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [    13.646730360000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.646730360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.646730360000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.333333333333333 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.666666666666667 ]    mass: 22.989769    reduced_to: 55  - symbol: Br # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: Br # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 79.904000    reduced_to: 82  - symbol: O  # 109    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.166666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 128    coordinates: [  0.500000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 129    coordinates: [  0.833333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 130    coordinates: [  0.166666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 131    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 132    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 133    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 134    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 135    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Na)  - [  0.871483180000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.117889240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.117889240000000 ]- # 2 (Na)  - [  1.117889240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.871483180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.117889240000000 ]- # 3 (Na)  - [  1.117889240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.117889240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.871483180000000 ]- # 4 (Br)  - [ -1.225757090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.225757090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.225757090000000 ]- # 5 (O)  - [ -1.881504580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.881504580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.881504580000000 ]dielectric_constant:  - [  3.340689100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.340689100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.340689100000000 ]displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.0161855500000000,  0.0000000000000000 ]  - [  -0.0000068600000000, -0.0001741500000000,  0.0000000000000000 ]  - [   0.0000068600000000, -0.0001741500000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0012690000000000,  0.0000000000000000 ]  - [   0.0001671500000000,  0.0000891700000000,  0.0000000000000000 ]  - [  -0.0001671500000000,  0.0000891700000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0012602200000000,  0.0000000000000000 ]  - [  -0.0001635800000000,  0.0000900300000000,  0.0000000000000000 ]  - [   0.0001635800000000,  0.0000900300000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0010840100000000, -0.0000005800000000 ]  - [  -0.0000036000000000, -0.0001242600000000, -0.0000003600000000 ]  - [   0.0000036000000000, -0.0001242600000000, -0.0000003600000000 ]  - [   0.0000000000000000,  0.0006289200000000,  0.0004448600000000 ]  - [   0.0001020600000000,  0.0000606400000000,  0.0000182500000000 ]  - [  -0.0001020600000000,  0.0000606400000000,  0.0000182500000000 ]  - [   0.0000000000000000,  0.0006287400000000, -0.0004457000000000 ]  - [  -0.0001022700000000,  0.0000611200000000, -0.0000186700000000 ]  - [   0.0001022700000000,  0.0000611200000000, -0.0000186700000000 ]  - [   0.0000000000000000, -0.0010840100000000,  0.0000005800000000 ]  - [  -0.0000036000000000, -0.0001242600000000,  0.0000003600000000 ]  - [   0.0000036000000000, -0.0001242600000000,  0.0000003600000000 ]  - [   0.0000000000000000,  0.0006289200000000, -0.0004448600000000 ]  - [   0.0001020600000000,  0.0000606400000000, -0.0000182500000000 ]  - [  -0.0001020600000000,  0.0000606400000000, -0.0000182500000000 ]  - [   0.0000000000000000,  0.0006287400000000,  0.0004457000000000 ]  - [  -0.0001022700000000,  0.0000611200000000,  0.0000186700000000 ]  - [   0.0001022700000000,  0.0000611200000000,  0.0000186700000000 ]  - [  -0.0040146000000000,  0.0022430500000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0000525200000000,  0.0000000000000000 ]  - [   0.0040146000000000,  0.0022430500000000,  0.0000000000000000 ]  - [   0.0040547100000000,  0.0022498400000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0000435700000000,  0.0000000000000000 ]  - [  -0.0040547100000000,  0.0022498400000000,  0.0000000000000000 ]  - [   0.0000000200000000,  0.0003962300000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000936800000000,  0.0000000000000000 ]  - [  -0.0000000200000000,  0.0003962300000000,  0.0000000000000000 ]  - [  -0.0005154600000000, -0.0001500900000000, -0.0004106700000000 ]  - [   0.0000000000000000, -0.0000246800000000, -0.0000466300000000 ]  - [   0.0005154600000000, -0.0001500900000000, -0.0004106700000000 ]  - [   0.0005171800000000, -0.0001454500000000,  0.0004111500000000 ]  - [   0.0000000000000000, -0.0000132200000000,  0.0000456500000000 ]  - [  -0.0005171800000000, -0.0001454500000000,  0.0004111500000000 ]  - [   0.0000002600000000,  0.0002479300000000, -0.0000000200000000 ]  - [   0.0000000000000000,  0.0000405000000000, -0.0000000500000000 ]  - [  -0.0000002600000000,  0.0002479300000000, -0.0000000200000000 ]  - [  -0.0005154600000000, -0.0001500900000000,  0.0004106700000000 ]  - [   0.0000000000000000, -0.0000246800000000,  0.0000466300000000 ]  - [   0.0005154600000000, -0.0001500900000000,  0.0004106700000000 ]  - [   0.0005171800000000, -0.0001454500000000, -0.0004111500000000 ]  - [   0.0000000000000000, -0.0000132200000000, -0.0000456500000000 ]  - [  -0.0005171800000000, -0.0001454500000000, -0.0004111500000000 ]  - [   0.0000002600000000,  0.0002479300000000,  0.0000000200000000 ]  - [   0.0000000000000000,  0.0000405000000000,  0.0000000500000000 ]  - [  -0.0000002600000000,  0.0002479300000000,  0.0000000200000000 ]  - [  -0.0000075000000000, -0.0016778100000000,  0.0000098300000000 ]  - [   0.0000000000000000, -0.0001781100000000,  0.0000002000000000 ]  - [   0.0000075000000000, -0.0016778100000000,  0.0000098300000000 ]  - [   0.0004112000000000,  0.0005007800000000, -0.0000750700000000 ]  - [   0.0000000000000000,  0.0000877400000000, -0.0000287600000000 ]  - [  -0.0004112000000000,  0.0005007800000000, -0.0000750700000000 ]  - [  -0.0004103000000000,  0.0005007200000000,  0.0000684600000000 ]  - [   0.0000000000000000,  0.0000889900000000,  0.0000264500000000 ]  - [   0.0004103000000000,  0.0005007200000000,  0.0000684600000000 ]  - [  -0.0000075000000000, -0.0016778100000000, -0.0000098300000000 ]  - [   0.0000000000000000, -0.0001781100000000, -0.0000002000000000 ]  - [   0.0000075000000000, -0.0016778100000000, -0.0000098300000000 ]  - [   0.0004112000000000,  0.0005007800000000,  0.0000750700000000 ]  - [   0.0000000000000000,  0.0000877400000000,  0.0000287600000000 ]  - [  -0.0004112000000000,  0.0005007800000000,  0.0000750700000000 ]  - [  -0.0004103000000000,  0.0005007200000000, -0.0000684600000000 ]  - [   0.0000000000000000,  0.0000889900000000, -0.0000264500000000 ]  - [   0.0004103000000000,  0.0005007200000000, -0.0000684600000000 ]  - [   0.0000004500000000, -0.0001777000000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0000848300000000,  0.0000000000000000 ]  - [  -0.0000004500000000, -0.0001777000000000,  0.0000000000000000 ]  - [   0.0000465700000000,  0.0000881000000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000429900000000,  0.0000000000000000 ]  - [  -0.0000465700000000,  0.0000881000000000,  0.0000000000000000 ]  - [  -0.0000456900000000,  0.0000885900000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000435200000000,  0.0000000000000000 ]  - [   0.0000456900000000,  0.0000885900000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0004833200000000, -0.0007914700000000 ]  - [   0.0001753900000000,  0.0001244600000000, -0.0000146900000000 ]  - [  -0.0001753900000000,  0.0001244600000000, -0.0000146900000000 ]  - [   0.0000000000000000,  0.0005295900000000,  0.0007532600000000 ]  - [  -0.0001763900000000,  0.0001277000000000,  0.0000131600000000 ]  - [   0.0001763900000000,  0.0001277000000000,  0.0000131600000000 ]  - [   0.0000000000000000, -0.0005913800000000, -0.0000007500000000 ]  - [   0.0000002100000000, -0.0002221800000000, -0.0000000700000000 ]  - [  -0.0000002100000000, -0.0002221800000000, -0.0000000700000000 ]  - [   0.0000000000000000,  0.0004833200000000,  0.0007914700000000 ]  - [   0.0001753900000000,  0.0001244600000000,  0.0000146900000000 ]  - [  -0.0001753900000000,  0.0001244600000000,  0.0000146900000000 ]  - [   0.0000000000000000,  0.0005295900000000, -0.0007532600000000 ]  - [  -0.0001763900000000,  0.0001277000000000, -0.0000131600000000 ]  - [   0.0001763900000000,  0.0001277000000000, -0.0000131600000000 ]  - [   0.0000000000000000, -0.0005913800000000,  0.0000007500000000 ]  - [   0.0000002100000000, -0.0002221800000000,  0.0000000700000000 ]  - [  -0.0000002100000000, -0.0002221800000000,  0.0000000700000000 ]  - [   0.0000000000000000,  0.0001400800000000,  0.0000000000000000 ]  - [   0.0000478500000000,  0.0000844700000000,  0.0000000000000000 ]  - [  -0.0000478500000000,  0.0000844700000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0001407500000000,  0.0000000000000000 ]  - [  -0.0000499800000000,  0.0000867700000000,  0.0000000000000000 ]  - [   0.0000499800000000,  0.0000867700000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0002686000000000,  0.0000000000000000 ]  - [  -0.0000004400000000, -0.0001738500000000,  0.0000000000000000 ]  - [   0.0000004400000000, -0.0001738500000000,  0.0000000000000000 ]  - [  -0.0000389300000000,  0.0048306500000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0002410700000000,  0.0000000000000000 ]  - [   0.0000389300000000,  0.0048306500000000,  0.0000000000000000 ]  - [  -0.0006692700000000, -0.0009590300000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0001216900000000,  0.0000000000000000 ]  - [   0.0006692700000000, -0.0009590300000000,  0.0000000000000000 ]  - [   0.0006654300000000, -0.0009558500000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0001240100000000,  0.0000000000000000 ]  - [  -0.0006654300000000, -0.0009558500000000,  0.0000000000000000 ]  - [  -0.0000006600000000,  0.0008506000000000,  0.0000007900000000 ]  - [   0.0000000000000000,  0.0001918300000000,  0.0000005800000000 ]  - [   0.0000006600000000,  0.0008506000000000,  0.0000007900000000 ]  - [  -0.0003992100000000, -0.0004725200000000, -0.0003260900000000 ]  - [   0.0000000000000000, -0.0000924100000000, -0.0000258100000000 ]  - [   0.0003992100000000, -0.0004725200000000, -0.0003260900000000 ]  - [   0.0003985500000000, -0.0004732200000000,  0.0003262200000000 ]  - [   0.0000000000000000, -0.0000942400000000,  0.0000258100000000 ]  - [  -0.0003985500000000, -0.0004732200000000,  0.0003262200000000 ]  - [  -0.0000006600000000,  0.0008506000000000, -0.0000007900000000 ]  - [   0.0000000000000000,  0.0001918300000000, -0.0000005800000000 ]  - [   0.0000006600000000,  0.0008506000000000, -0.0000007900000000 ]  - [  -0.0003992100000000, -0.0004725200000000,  0.0003260900000000 ]  - [   0.0000000000000000, -0.0000924100000000,  0.0000258100000000 ]  - [   0.0003992100000000, -0.0004725200000000,  0.0003260900000000 ]  - [   0.0003985500000000, -0.0004732200000000, -0.0003262200000000 ]  - [   0.0000000000000000, -0.0000942400000000, -0.0000258100000000 ]  - [  -0.0003985500000000, -0.0004732200000000, -0.0003262200000000 ]- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0623886800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012020400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012073900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003071000000000, -0.0000001400000000,  0.0000000000000000 ]  - [   0.0001327100000000,  0.0001735300000000,  0.0000000000000000 ]  - [   0.0001396900000000, -0.0001740700000000,  0.0000000000000000 ]  - [  -0.0003071000000000,  0.0000001400000000,  0.0000000000000000 ]  - [   0.0001327100000000, -0.0001735300000000,  0.0000000000000000 ]  - [   0.0001396900000000,  0.0001740700000000,  0.0000000000000000 ]  - [  -0.0003071000000000,  0.0000000000000000, -0.0000001400000000 ]  - [   0.0001327100000000,  0.0000000000000000,  0.0001735300000000 ]  - [   0.0001396900000000,  0.0000000000000000, -0.0001740700000000 ]  - [   0.0000218700000000, -0.0000001200000000, -0.0000001200000000 ]  - [   0.0000103500000000,  0.0000944100000000,  0.0000944100000000 ]  - [   0.0000015400000000, -0.0000949200000000, -0.0000949200000000 ]  - [   0.0000218700000000,  0.0000001200000000, -0.0000001200000000 ]  - [   0.0000103500000000, -0.0000944100000000,  0.0000944100000000 ]  - [   0.0000015400000000,  0.0000949200000000, -0.0000949200000000 ]  - [  -0.0003071000000000,  0.0000000000000000,  0.0000001400000000 ]  - [   0.0001327100000000,  0.0000000000000000, -0.0001735300000000 ]  - [   0.0001396900000000,  0.0000000000000000,  0.0001740700000000 ]  - [   0.0000218700000000, -0.0000001200000000,  0.0000001200000000 ]  - [   0.0000103500000000,  0.0000944100000000, -0.0000944100000000 ]  - [   0.0000015400000000, -0.0000949200000000,  0.0000949200000000 ]  - [   0.0000218700000000,  0.0000001200000000,  0.0000001200000000 ]  - [   0.0000103500000000, -0.0000944100000000, -0.0000944100000000 ]  - [   0.0000015400000000,  0.0000949200000000,  0.0000949200000000 ]  - [   0.0022543200000000, -0.0037102600000000,  0.0000000000000000 ]  - [   0.0004041100000000, -0.0000035200000000,  0.0000000000000000 ]  - [   0.0022332600000000,  0.0036769700000000,  0.0000000000000000 ]  - [   0.0022543200000000,  0.0037102600000000,  0.0000000000000000 ]  - [   0.0004041100000000,  0.0000035200000000,  0.0000000000000000 ]  - [   0.0022332600000000, -0.0036769700000000,  0.0000000000000000 ]  - [  -0.0000429300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000851000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000428300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001439500000000, -0.0001469700000000,  0.0000779600000000 ]  - [   0.0002428000000000, -0.0000055800000000, -0.0000003000000000 ]  - [  -0.0001441000000000,  0.0001516500000000, -0.0000781800000000 ]  - [  -0.0001439500000000,  0.0001469700000000,  0.0000779600000000 ]  - [   0.0002428000000000,  0.0000055800000000, -0.0000003000000000 ]  - [  -0.0001441000000000, -0.0001516500000000, -0.0000781800000000 ]  - [  -0.0000228600000000,  0.0000000000000000,  0.0000185100000000 ]  - [   0.0000509400000000,  0.0000000000000000, -0.0000001300000000 ]  - [  -0.0000224900000000,  0.0000000000000000, -0.0000180200000000 ]  - [  -0.0001439500000000, -0.0001469700000000, -0.0000779600000000 ]  - [   0.0002428000000000, -0.0000055800000000,  0.0000003000000000 ]  - [  -0.0001441000000000,  0.0001516500000000,  0.0000781800000000 ]  - [  -0.0001439500000000,  0.0001469700000000, -0.0000779600000000 ]  - [   0.0002428000000000,  0.0000055800000000,  0.0000003000000000 ]  - [  -0.0001441000000000, -0.0001516500000000,  0.0000781800000000 ]  - [  -0.0000228600000000,  0.0000000000000000, -0.0000185100000000 ]  - [   0.0000509400000000,  0.0000000000000000,  0.0000001300000000 ]  - [  -0.0000224900000000,  0.0000000000000000,  0.0000180200000000 ]  - [   0.0022543200000000,  0.0000000000000000, -0.0037102600000000 ]  - [   0.0004041100000000,  0.0000000000000000, -0.0000035200000000 ]  - [   0.0022332600000000,  0.0000000000000000,  0.0036769700000000 ]  - [  -0.0001439500000000,  0.0000779600000000, -0.0001469700000000 ]  - [   0.0002428000000000, -0.0000003000000000, -0.0000055800000000 ]  - [  -0.0001441000000000, -0.0000781800000000,  0.0001516500000000 ]  - [  -0.0001439500000000, -0.0000779600000000, -0.0001469700000000 ]  - [   0.0002428000000000,  0.0000003000000000, -0.0000055800000000 ]  - [  -0.0001441000000000,  0.0000781800000000,  0.0001516500000000 ]  - [   0.0022543200000000,  0.0000000000000000,  0.0037102600000000 ]  - [   0.0004041100000000,  0.0000000000000000,  0.0000035200000000 ]  - [   0.0022332600000000,  0.0000000000000000, -0.0036769700000000 ]  - [  -0.0001439500000000,  0.0000779600000000,  0.0001469700000000 ]  - [   0.0002428000000000, -0.0000003000000000,  0.0000055800000000 ]  - [  -0.0001441000000000, -0.0000781800000000, -0.0001516500000000 ]  - [  -0.0001439500000000, -0.0000779600000000,  0.0001469700000000 ]  - [   0.0002428000000000,  0.0000003000000000,  0.0000055800000000 ]  - [  -0.0001441000000000,  0.0000781800000000, -0.0001516500000000 ]  - [  -0.0000429300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000851000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000428300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000228600000000,  0.0000185100000000,  0.0000000000000000 ]  - [   0.0000509400000000, -0.0000001300000000,  0.0000000000000000 ]  - [  -0.0000224900000000, -0.0000180200000000,  0.0000000000000000 ]  - [  -0.0000228600000000, -0.0000185100000000,  0.0000000000000000 ]  - [   0.0000509400000000,  0.0000001300000000,  0.0000000000000000 ]  - [  -0.0000224900000000,  0.0000180200000000,  0.0000000000000000 ]  - [   0.0015176600000000,  0.0000059500000000,  0.0000059500000000 ]  - [  -0.0004355600000000,  0.0003262200000000,  0.0003262200000000 ]  - [  -0.0004329000000000, -0.0003280200000000, -0.0003280200000000 ]  - [   0.0015176600000000, -0.0000059500000000,  0.0000059500000000 ]  - [  -0.0004355600000000, -0.0003262200000000,  0.0003262200000000 ]  - [  -0.0004329000000000,  0.0003280200000000, -0.0003280200000000 ]  - [   0.0001296500000000,  0.0000000000000000,  0.0000014600000000 ]  - [  -0.0000655300000000,  0.0000000000000000,  0.0000485600000000 ]  - [  -0.0000656300000000,  0.0000000000000000, -0.0000479500000000 ]  - [   0.0015176600000000,  0.0000059500000000, -0.0000059500000000 ]  - [  -0.0004355600000000,  0.0003262200000000, -0.0003262200000000 ]  - [  -0.0004329000000000, -0.0003280200000000,  0.0003280200000000 ]  - [   0.0015176600000000, -0.0000059500000000, -0.0000059500000000 ]  - [  -0.0004355600000000, -0.0003262200000000, -0.0003262200000000 ]  - [  -0.0004329000000000,  0.0003280200000000,  0.0003280200000000 ]  - [   0.0001296500000000,  0.0000000000000000, -0.0000014600000000 ]  - [  -0.0000655300000000,  0.0000000000000000, -0.0000485600000000 ]  - [  -0.0000656300000000,  0.0000000000000000,  0.0000479500000000 ]  - [   0.0001296500000000,  0.0000014600000000,  0.0000000000000000 ]  - [  -0.0000655300000000,  0.0000485600000000,  0.0000000000000000 ]  - [  -0.0000656300000000, -0.0000479500000000,  0.0000000000000000 ]  - [   0.0001296500000000, -0.0000014600000000,  0.0000000000000000 ]  - [  -0.0000655300000000, -0.0000485600000000,  0.0000000000000000 ]  - [  -0.0000656300000000,  0.0000479500000000,  0.0000000000000000 ]  - [   0.0000381500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000120300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000152600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0202405000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009803100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0188810600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001413400000000, -0.0005876700000000,  0.0000000000000000 ]  - [  -0.0003442100000000,  0.0000006300000000,  0.0000000000000000 ]  - [   0.0001416600000000,  0.0005860200000000,  0.0000000000000000 ]  - [   0.0001413400000000,  0.0005876700000000,  0.0000000000000000 ]  - [  -0.0003442100000000, -0.0000006300000000,  0.0000000000000000 ]  - [   0.0001416600000000, -0.0005860200000000,  0.0000000000000000 ]  - [   0.0001413400000000,  0.0000000000000000, -0.0005876700000000 ]  - [  -0.0003442100000000,  0.0000000000000000,  0.0000006300000000 ]  - [   0.0001416600000000,  0.0000000000000000,  0.0005860200000000 ]  - [   0.0001478400000000, -0.0000180000000000, -0.0000180000000000 ]  - [  -0.0002305000000000,  0.0000000700000000,  0.0000000700000000 ]  - [   0.0001474600000000,  0.0000177400000000,  0.0000177400000000 ]  - [   0.0001478400000000,  0.0000180000000000, -0.0000180000000000 ]  - [  -0.0002305000000000, -0.0000000700000000,  0.0000000700000000 ]  - [   0.0001474600000000, -0.0000177400000000,  0.0000177400000000 ]  - [   0.0001413400000000,  0.0000000000000000,  0.0005876700000000 ]  - [  -0.0003442100000000,  0.0000000000000000, -0.0000006300000000 ]  - [   0.0001416600000000,  0.0000000000000000, -0.0005860200000000 ]  - [   0.0001478400000000, -0.0000180000000000,  0.0000180000000000 ]  - [  -0.0002305000000000,  0.0000000700000000, -0.0000000700000000 ]  - [   0.0001474600000000,  0.0000177400000000, -0.0000177400000000 ]  - [   0.0001478400000000,  0.0000180000000000,  0.0000180000000000 ]  - [  -0.0002305000000000, -0.0000000700000000, -0.0000000700000000 ]  - [   0.0001474600000000, -0.0000177400000000, -0.0000177400000000 ]- atom:   82  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0015161800000000,  0.0000008000000000,  0.0000008000000000 ]  - [  -0.0004366600000000, -0.0001768100000000, -0.0001768100000000 ]  - [  -0.0004332900000000,  0.0001753100000000,  0.0001753100000000 ]  - [   0.0001272400000000,  0.0000000000000000,  0.0000007700000000 ]  - [  -0.0000685700000000,  0.0000000000000000, -0.0000507300000000 ]  - [  -0.0000631800000000,  0.0000000000000000,  0.0000503600000000 ]  - [   0.0015161800000000, -0.0000008000000000,  0.0000008000000000 ]  - [  -0.0004366600000000,  0.0001768100000000, -0.0001768100000000 ]  - [  -0.0004332900000000, -0.0001753100000000,  0.0001753100000000 ]  - [   0.0001272400000000,  0.0000007700000000,  0.0000000000000000 ]  - [  -0.0000685700000000, -0.0000507300000000,  0.0000000000000000 ]  - [  -0.0000631800000000,  0.0000503600000000,  0.0000000000000000 ]  - [   0.0000357100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000118900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000176800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001272400000000, -0.0000007700000000,  0.0000000000000000 ]  - [  -0.0000685700000000,  0.0000507300000000,  0.0000000000000000 ]  - [  -0.0000631800000000, -0.0000503600000000,  0.0000000000000000 ]  - [   0.0015161800000000,  0.0000008000000000, -0.0000008000000000 ]  - [  -0.0004366600000000, -0.0001768100000000,  0.0001768100000000 ]  - [  -0.0004332900000000,  0.0001753100000000, -0.0001753100000000 ]  - [   0.0001272400000000,  0.0000000000000000, -0.0000007700000000 ]  - [  -0.0000685700000000,  0.0000000000000000,  0.0000507300000000 ]  - [  -0.0000631800000000,  0.0000000000000000, -0.0000503600000000 ]  - [   0.0015161800000000, -0.0000008000000000, -0.0000008000000000 ]  - [  -0.0004366600000000,  0.0001768100000000,  0.0001768100000000 ]  - [  -0.0004332900000000, -0.0001753100000000, -0.0001753100000000 ]  - [   0.0005288200000000,  0.0000000000000000, -0.0007509500000000 ]  - [  -0.0005918600000000,  0.0000000000000000, -0.0000017400000000 ]  - [   0.0004831700000000,  0.0000000000000000,  0.0007928100000000 ]  - [   0.0001264000000000, -0.0003267200000000, -0.0000140700000000 ]  - [  -0.0002221700000000, -0.0000001600000000, -0.0000002300000000 ]  - [   0.0001251600000000,  0.0003289600000000,  0.0000145300000000 ]  - [   0.0001264000000000,  0.0003267200000000, -0.0000140700000000 ]  - [  -0.0002221700000000,  0.0000001600000000, -0.0000002300000000 ]  - [   0.0001251600000000, -0.0003289600000000,  0.0000145300000000 ]  - [   0.0001426600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002718000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001407300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000848200000000, -0.0000499000000000,  0.0000000000000000 ]  - [  -0.0001738100000000,  0.0000035300000000,  0.0000000000000000 ]  - [   0.0000846700000000,  0.0000457900000000,  0.0000000000000000 ]  - [   0.0000848200000000,  0.0000499000000000,  0.0000000000000000 ]  - [  -0.0001738100000000, -0.0000035300000000,  0.0000000000000000 ]  - [   0.0000846700000000, -0.0000457900000000,  0.0000000000000000 ]  - [   0.0005288200000000,  0.0000000000000000,  0.0007509500000000 ]  - [  -0.0005918600000000,  0.0000000000000000,  0.0000017400000000 ]  - [   0.0004831700000000,  0.0000000000000000, -0.0007928100000000 ]  - [   0.0001264000000000, -0.0003267200000000,  0.0000140700000000 ]  - [  -0.0002221700000000, -0.0000001600000000,  0.0000002300000000 ]  - [   0.0001251600000000,  0.0003289600000000, -0.0000145300000000 ]  - [   0.0001264000000000,  0.0003267200000000,  0.0000140700000000 ]  - [  -0.0002221700000000,  0.0000001600000000,  0.0000002300000000 ]  - [   0.0001251600000000, -0.0003289600000000, -0.0000145300000000 ]  - [   0.0005288200000000, -0.0007509500000000,  0.0000000000000000 ]  - [  -0.0005918600000000, -0.0000017400000000,  0.0000000000000000 ]  - [   0.0004831700000000,  0.0007928100000000,  0.0000000000000000 ]  - [   0.0001426600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002718000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001407300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005288200000000,  0.0007509500000000,  0.0000000000000000 ]  - [  -0.0005918600000000,  0.0000017400000000,  0.0000000000000000 ]  - [   0.0004831700000000, -0.0007928100000000,  0.0000000000000000 ]  - [   0.0001264000000000, -0.0000140700000000, -0.0003267200000000 ]  - [  -0.0002221700000000, -0.0000002300000000, -0.0000001600000000 ]  - [   0.0001251600000000,  0.0000145300000000,  0.0003289600000000 ]  - [   0.0000848200000000,  0.0000000000000000, -0.0000499000000000 ]  - [  -0.0001738100000000,  0.0000000000000000,  0.0000035300000000 ]  - [   0.0000846700000000,  0.0000000000000000,  0.0000457900000000 ]  - [   0.0001264000000000,  0.0000140700000000, -0.0003267200000000 ]  - [  -0.0002221700000000,  0.0000002300000000, -0.0000001600000000 ]  - [   0.0001251600000000, -0.0000145300000000,  0.0003289600000000 ]  - [   0.0001264000000000, -0.0000140700000000,  0.0003267200000000 ]  - [  -0.0002221700000000, -0.0000002300000000,  0.0000001600000000 ]  - [   0.0001251600000000,  0.0000145300000000, -0.0003289600000000 ]  - [   0.0000848200000000,  0.0000000000000000,  0.0000499000000000 ]  - [  -0.0001738100000000,  0.0000000000000000, -0.0000035300000000 ]  - [   0.0000846700000000,  0.0000000000000000, -0.0000457900000000 ]  - [   0.0001264000000000,  0.0000140700000000,  0.0003267200000000 ]  - [  -0.0002221700000000,  0.0000002300000000,  0.0000001600000000 ]  - [   0.0001251600000000, -0.0000145300000000, -0.0003289600000000 ]  - [  -0.0159286600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016258900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016117800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005460900000000, -0.0000014700000000,  0.0000000000000000 ]  - [   0.0002506100000000,  0.0002104700000000,  0.0000000000000000 ]  - [   0.0002533000000000, -0.0002090300000000,  0.0000000000000000 ]  - [  -0.0005460900000000,  0.0000014700000000,  0.0000000000000000 ]  - [   0.0002506100000000, -0.0002104700000000,  0.0000000000000000 ]  - [   0.0002533000000000,  0.0002090300000000,  0.0000000000000000 ]  - [  -0.0005460900000000,  0.0000000000000000, -0.0000014700000000 ]  - [   0.0002506100000000,  0.0000000000000000,  0.0002104700000000 ]  - [   0.0002533000000000,  0.0000000000000000, -0.0002090300000000 ]  - [  -0.0003094700000000, -0.0000004800000000, -0.0000004800000000 ]  - [   0.0001778000000000,  0.0001254700000000,  0.0001254700000000 ]  - [   0.0001785400000000, -0.0001247700000000, -0.0001247700000000 ]  - [  -0.0003094700000000,  0.0000004800000000, -0.0000004800000000 ]  - [   0.0001778000000000, -0.0001254700000000,  0.0001254700000000 ]  - [   0.0001785400000000,  0.0001247700000000, -0.0001247700000000 ]  - [  -0.0005460900000000,  0.0000000000000000,  0.0000014700000000 ]  - [   0.0002506100000000,  0.0000000000000000, -0.0002104700000000 ]  - [   0.0002533000000000,  0.0000000000000000,  0.0002090300000000 ]  - [  -0.0003094700000000, -0.0000004800000000,  0.0000004800000000 ]  - [   0.0001778000000000,  0.0001254700000000, -0.0001254700000000 ]  - [   0.0001785400000000, -0.0001247700000000,  0.0001247700000000 ]  - [  -0.0003094700000000,  0.0000004800000000,  0.0000004800000000 ]  - [   0.0001778000000000, -0.0001254700000000, -0.0001254700000000 ]  - [   0.0001785400000000,  0.0001247700000000,  0.0001247700000000 ]  - [   0.0006688700000000,  0.0017993700000000,  0.0017993700000000 ]  - [   0.0007012200000000,  0.0000013800000000,  0.0000013800000000 ]  - [   0.0006745000000000, -0.0017931700000000, -0.0017931700000000 ]  - [  -0.0001630200000000,  0.0000000000000000,  0.0000216300000000 ]  - [   0.0003204800000000,  0.0000000000000000,  0.0000004200000000 ]  - [  -0.0001615400000000,  0.0000000000000000, -0.0000226700000000 ]  - [   0.0006688700000000, -0.0017993700000000,  0.0017993700000000 ]  - [   0.0007012200000000, -0.0000013800000000,  0.0000013800000000 ]  - [   0.0006745000000000,  0.0017931700000000, -0.0017931700000000 ]  - [  -0.0001630200000000,  0.0000216300000000,  0.0000000000000000 ]  - [   0.0003204800000000,  0.0000004200000000,  0.0000000000000000 ]  - [  -0.0001615400000000, -0.0000226700000000,  0.0000000000000000 ]  - [  -0.0001380300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002917100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001380700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001630200000000, -0.0000216300000000,  0.0000000000000000 ]  - [   0.0003204800000000, -0.0000004200000000,  0.0000000000000000 ]  - [  -0.0001615400000000,  0.0000226700000000,  0.0000000000000000 ]  - [   0.0006688700000000,  0.0017993700000000, -0.0017993700000000 ]  - [   0.0007012200000000,  0.0000013800000000, -0.0000013800000000 ]  - [   0.0006745000000000, -0.0017931700000000,  0.0017931700000000 ]  - [  -0.0001630200000000,  0.0000000000000000, -0.0000216300000000 ]  - [   0.0003204800000000,  0.0000000000000000, -0.0000004200000000 ]  - [  -0.0001615400000000,  0.0000000000000000,  0.0000226700000000 ]  - [   0.0006688700000000, -0.0017993700000000, -0.0017993700000000 ]  - [   0.0007012200000000, -0.0000013800000000, -0.0000013800000000 ]  - [   0.0006745000000000,  0.0017931700000000,  0.0017931700000000 ]- atom:  109  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0188926000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0202292600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009831500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001348900000000,  0.0006671100000000,  0.0000000000000000 ]  - [   0.0001412600000000, -0.0006671800000000,  0.0000000000000000 ]  - [  -0.0003405600000000, -0.0000006300000000,  0.0000000000000000 ]  - [   0.0001348900000000, -0.0006671100000000,  0.0000000000000000 ]  - [   0.0001412600000000,  0.0006671800000000,  0.0000000000000000 ]  - [  -0.0003405600000000,  0.0000006300000000,  0.0000000000000000 ]  - [   0.0001348900000000,  0.0000000000000000,  0.0006671100000000 ]  - [   0.0001412600000000,  0.0000000000000000, -0.0006671800000000 ]  - [  -0.0003405600000000,  0.0000000000000000, -0.0000006300000000 ]  - [   0.0001488900000000,  0.0003987700000000,  0.0003987700000000 ]  - [   0.0001484300000000, -0.0003995100000000, -0.0003995100000000 ]  - [  -0.0002361000000000, -0.0000004600000000, -0.0000004600000000 ]  - [   0.0001488900000000, -0.0003987700000000,  0.0003987700000000 ]  - [   0.0001484300000000,  0.0003995100000000, -0.0003995100000000 ]  - [  -0.0002361000000000,  0.0000004600000000, -0.0000004600000000 ]  - [   0.0001348900000000,  0.0000000000000000, -0.0006671100000000 ]  - [   0.0001412600000000,  0.0000000000000000,  0.0006671800000000 ]  - [  -0.0003405600000000,  0.0000000000000000,  0.0000006300000000 ]  - [   0.0001488900000000,  0.0003987700000000, -0.0003987700000000 ]  - [   0.0001484300000000, -0.0003995100000000,  0.0003995100000000 ]  - [  -0.0002361000000000, -0.0000004600000000,  0.0000004600000000 ]  - [   0.0001488900000000, -0.0003987700000000, -0.0003987700000000 ]  - [   0.0001484300000000,  0.0003995100000000,  0.0003995100000000 ]  - [  -0.0002361000000000,  0.0000004600000000,  0.0000004600000000 ]  - [   0.0048300900000000,  0.0000391000000000,  0.0000000000000000 ]  - [  -0.0009584600000000,  0.0005862800000000,  0.0000000000000000 ]  - [  -0.0009568600000000, -0.0005942100000000,  0.0000000000000000 ]  - [   0.0048300900000000, -0.0000391000000000,  0.0000000000000000 ]  - [  -0.0009584600000000, -0.0005862800000000,  0.0000000000000000 ]  - [  -0.0009568600000000,  0.0005942100000000,  0.0000000000000000 ]  - [   0.0002407600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001230700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001231900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008503000000000, -0.0000045500000000,  0.0000003100000000 ]  - [  -0.0004727700000000,  0.0000123700000000, -0.0003262000000000 ]  - [  -0.0004732500000000, -0.0000143400000000,  0.0003256800000000 ]  - [   0.0008503000000000,  0.0000045500000000,  0.0000003100000000 ]  - [  -0.0004727700000000, -0.0000123700000000, -0.0003262000000000 ]  - [  -0.0004732500000000,  0.0000143400000000,  0.0003256800000000 ]  - [   0.0001908200000000,  0.0000000000000000, -0.0000000900000000 ]  - [  -0.0000931600000000,  0.0000000000000000, -0.0000263200000000 ]  - [  -0.0000932100000000,  0.0000000000000000,  0.0000256900000000 ]  - [   0.0008503000000000, -0.0000045500000000, -0.0000003100000000 ]  - [  -0.0004727700000000,  0.0000123700000000,  0.0003262000000000 ]  - [  -0.0004732500000000, -0.0000143400000000, -0.0003256800000000 ]  - [   0.0008503000000000,  0.0000045500000000, -0.0000003100000000 ]  - [  -0.0004727700000000, -0.0000123700000000,  0.0003262000000000 ]  - [  -0.0004732500000000,  0.0000143400000000, -0.0003256800000000 ]  - [   0.0001908200000000,  0.0000000000000000,  0.0000000900000000 ]  - [  -0.0000931600000000,  0.0000000000000000,  0.0000263200000000 ]  - [  -0.0000932100000000,  0.0000000000000000, -0.0000256900000000 ]  - [   0.0048300900000000,  0.0000000000000000,  0.0000391000000000 ]  - [  -0.0009584600000000,  0.0000000000000000,  0.0005862800000000 ]  - [  -0.0009568600000000,  0.0000000000000000, -0.0005942100000000 ]  - [   0.0008503000000000,  0.0000003100000000, -0.0000045500000000 ]  - [  -0.0004727700000000, -0.0003262000000000,  0.0000123700000000 ]  - [  -0.0004732500000000,  0.0003256800000000, -0.0000143400000000 ]  - [   0.0008503000000000, -0.0000003100000000, -0.0000045500000000 ]  - [  -0.0004727700000000,  0.0003262000000000,  0.0000123700000000 ]  - [  -0.0004732500000000, -0.0003256800000000, -0.0000143400000000 ]  - [   0.0048300900000000,  0.0000000000000000, -0.0000391000000000 ]  - [  -0.0009584600000000,  0.0000000000000000, -0.0005862800000000 ]  - [  -0.0009568600000000,  0.0000000000000000,  0.0005942100000000 ]  - [   0.0008503000000000,  0.0000003100000000,  0.0000045500000000 ]  - [  -0.0004727700000000, -0.0003262000000000, -0.0000123700000000 ]  - [  -0.0004732500000000,  0.0003256800000000,  0.0000143400000000 ]  - [   0.0008503000000000, -0.0000003100000000,  0.0000045500000000 ]  - [  -0.0004727700000000,  0.0003262000000000, -0.0000123700000000 ]  - [  -0.0004732500000000, -0.0003256800000000,  0.0000143400000000 ]  - [   0.0002407600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001230700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001231900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001908200000000, -0.0000000900000000,  0.0000000000000000 ]  - [  -0.0000931600000000, -0.0000263200000000,  0.0000000000000000 ]  - [  -0.0000932100000000,  0.0000256900000000,  0.0000000000000000 ]  - [   0.0001908200000000,  0.0000000900000000,  0.0000000000000000 ]  - [  -0.0000931600000000,  0.0000263200000000,  0.0000000000000000 ]  - [  -0.0000932100000000, -0.0000256900000000,  0.0000000000000000 ]  - [   0.0006752900000000,  0.0017945800000000,  0.0017945800000000 ]  - [   0.0006686900000000, -0.0017978600000000, -0.0017978600000000 ]  - [   0.0007008200000000, -0.0000014600000000, -0.0000014600000000 ]  - [   0.0006752900000000, -0.0017945800000000,  0.0017945800000000 ]  - [   0.0006686900000000,  0.0017978600000000, -0.0017978600000000 ]  - [   0.0007008200000000,  0.0000014600000000, -0.0000014600000000 ]  - [  -0.0001624800000000,  0.0000000000000000,  0.0000224400000000 ]  - [  -0.0001622700000000,  0.0000000000000000, -0.0000228300000000 ]  - [   0.0003199400000000,  0.0000000000000000,  0.0000000400000000 ]  - [   0.0006752900000000,  0.0017945800000000, -0.0017945800000000 ]  - [   0.0006686900000000, -0.0017978600000000,  0.0017978600000000 ]  - [   0.0007008200000000, -0.0000014600000000,  0.0000014600000000 ]  - [   0.0006752900000000, -0.0017945800000000, -0.0017945800000000 ]  - [   0.0006686900000000,  0.0017978600000000,  0.0017978600000000 ]  - [   0.0007008200000000,  0.0000014600000000,  0.0000014600000000 ]  - [  -0.0001624800000000,  0.0000000000000000, -0.0000224400000000 ]  - [  -0.0001622700000000,  0.0000000000000000,  0.0000228300000000 ]  - [   0.0003199400000000,  0.0000000000000000, -0.0000000400000000 ]  - [  -0.0001624800000000,  0.0000224400000000,  0.0000000000000000 ]  - [  -0.0001622700000000, -0.0000228300000000,  0.0000000000000000 ]  - [   0.0003199400000000,  0.0000000400000000,  0.0000000000000000 ]  - [  -0.0001624800000000, -0.0000224400000000,  0.0000000000000000 ]  - [  -0.0001622700000000,  0.0000228300000000,  0.0000000000000000 ]  - [   0.0003199400000000, -0.0000000400000000,  0.0000000000000000 ]  - [  -0.0001363100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001370700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002888400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0650531200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0038687000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0038478800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013022200000000, -0.0000052600000000,  0.0000000000000000 ]  - [   0.0006019500000000,  0.0004819900000000,  0.0000000000000000 ]  - [   0.0006026000000000, -0.0004800500000000,  0.0000000000000000 ]  - [  -0.0013022200000000,  0.0000052600000000,  0.0000000000000000 ]  - [   0.0006019500000000, -0.0004819900000000,  0.0000000000000000 ]  - [   0.0006026000000000,  0.0004800500000000,  0.0000000000000000 ]  - [  -0.0013022200000000,  0.0000000000000000, -0.0000052600000000 ]  - [   0.0006019500000000,  0.0000000000000000,  0.0004819900000000 ]  - [   0.0006026000000000,  0.0000000000000000, -0.0004800500000000 ]  - [  -0.0008208200000000,  0.0000001700000000,  0.0000001700000000 ]  - [   0.0004757200000000,  0.0003037800000000,  0.0003037800000000 ]  - [   0.0004765100000000, -0.0003036900000000, -0.0003036900000000 ]  - [  -0.0008208200000000, -0.0000001700000000,  0.0000001700000000 ]  - [   0.0004757200000000, -0.0003037800000000,  0.0003037800000000 ]  - [   0.0004765100000000,  0.0003036900000000, -0.0003036900000000 ]  - [  -0.0013022200000000,  0.0000000000000000,  0.0000052600000000 ]  - [   0.0006019500000000,  0.0000000000000000, -0.0004819900000000 ]  - [   0.0006026000000000,  0.0000000000000000,  0.0004800500000000 ]  - [  -0.0008208200000000,  0.0000001700000000, -0.0000001700000000 ]  - [   0.0004757200000000,  0.0003037800000000, -0.0003037800000000 ]  - [   0.0004765100000000, -0.0003036900000000,  0.0003036900000000 ]  - [  -0.0008208200000000, -0.0000001700000000, -0.0000001700000000 ]  - [   0.0004757200000000, -0.0003037800000000, -0.0003037800000000 ]  - [   0.0004765100000000,  0.0003036900000000,  0.0003036900000000 ]