# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2584596d-87fb-4c78-962e-f2a38bfddf65/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 K3IO / Pm-3m (221) / materials id 28171](https://mdr.nims.go.jp/datasets/6e63cf5a-1518-4614-b59c-8bc5e0665cb3)

## 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:  - [     5.315699260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.315699260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.315699260000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: I  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.188122004479238,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.188122004479238,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.188122004479238 ] # c*unit_cell:  lattice:  - [     5.315699260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.315699260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.315699260000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 5supercell:  lattice:  - [    15.947097780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.947097780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.947097780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: K  # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 82    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 83    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 84    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 86    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 87    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 88    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 89    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 90    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 100    coordinates: [  0.000000000000000,  0.166666666666667,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 101    coordinates: [  0.333333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 102    coordinates: [  0.666666666666667,  0.166666666666667,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 104    coordinates: [  0.333333333333333,  0.500000000000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 105    coordinates: [  0.666666666666667,  0.500000000000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 106    coordinates: [  0.000000000000000,  0.833333333333333,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 107    coordinates: [  0.333333333333333,  0.833333333333333,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: K  # 108    coordinates: [  0.666666666666667,  0.833333333333333,  0.666666666666667 ]    mass: 39.098300    reduced_to: 82  - symbol: I  # 109    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 110    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 111    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 112    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 113    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 114    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 115    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 116    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 117    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 127    coordinates: [  0.166666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 128    coordinates: [  0.500000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 129    coordinates: [  0.833333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 130    coordinates: [  0.166666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 131    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 132    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 133    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 134    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 135    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 126.904470    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -2.295830830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.295830830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.295830830000000 ]- # 2 (K)  - [  1.173085200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.139756680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.139756680000000 ]- # 3 (K)  - [  1.139756680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.139756680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.173085200000000 ]- # 4 (K)  - [  1.139756680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.173085200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.139756680000000 ]- # 5 (I)  - [ -1.156767710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.156767710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.156767710000000 ]dielectric_constant:  - [  3.511715680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.511715680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.511715680000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0357741500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0062901000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0062372000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005715000000000, -0.0000128500000000,  0.0000000000000000 ]  - [   0.0004029900000000,  0.0004723000000000,  0.0000000000000000 ]  - [   0.0004059600000000, -0.0004687200000000,  0.0000000000000000 ]  - [  -0.0005715000000000,  0.0000128500000000,  0.0000000000000000 ]  - [   0.0004029900000000, -0.0004723000000000,  0.0000000000000000 ]  - [   0.0004059600000000,  0.0004687200000000,  0.0000000000000000 ]  - [  -0.0005715000000000,  0.0000000000000000, -0.0000128500000000 ]  - [   0.0004029900000000,  0.0000000000000000,  0.0004723000000000 ]  - [   0.0004059600000000,  0.0000000000000000, -0.0004687200000000 ]  - [  -0.0005518400000000, -0.0000002800000000, -0.0000002800000000 ]  - [   0.0002971100000000,  0.0001789700000000,  0.0001789700000000 ]  - [   0.0002984200000000, -0.0001780000000000, -0.0001780000000000 ]  - [  -0.0005518400000000,  0.0000002800000000, -0.0000002800000000 ]  - [   0.0002971100000000, -0.0001789700000000,  0.0001789700000000 ]  - [   0.0002984200000000,  0.0001780000000000, -0.0001780000000000 ]  - [  -0.0005715000000000,  0.0000000000000000,  0.0000128500000000 ]  - [   0.0004029900000000,  0.0000000000000000, -0.0004723000000000 ]  - [   0.0004059600000000,  0.0000000000000000,  0.0004687200000000 ]  - [  -0.0005518400000000, -0.0000002800000000,  0.0000002800000000 ]  - [   0.0002971100000000,  0.0001789700000000, -0.0001789700000000 ]  - [   0.0002984200000000, -0.0001780000000000,  0.0001780000000000 ]  - [  -0.0005518400000000,  0.0000002800000000,  0.0000002800000000 ]  - [   0.0002971100000000, -0.0001789700000000, -0.0001789700000000 ]  - [   0.0002984200000000,  0.0001780000000000,  0.0001780000000000 ]  - [   0.0086817900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011266600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0079709900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001753300000000, -0.0003832500000000,  0.0000000000000000 ]  - [  -0.0003449400000000, -0.0000007700000000,  0.0000000000000000 ]  - [   0.0001712100000000,  0.0003833400000000,  0.0000000000000000 ]  - [   0.0001753300000000,  0.0003832500000000,  0.0000000000000000 ]  - [  -0.0003449400000000,  0.0000007700000000,  0.0000000000000000 ]  - [   0.0001712100000000, -0.0003833400000000,  0.0000000000000000 ]  - [   0.0001753300000000,  0.0000000000000000, -0.0003832500000000 ]  - [  -0.0003449400000000,  0.0000000000000000, -0.0000007700000000 ]  - [   0.0001712100000000,  0.0000000000000000,  0.0003833400000000 ]  - [   0.0001149600000000, -0.0002196000000000, -0.0002196000000000 ]  - [  -0.0001934700000000, -0.0000003500000000, -0.0000003500000000 ]  - [   0.0001104700000000,  0.0002193900000000,  0.0002193900000000 ]  - [   0.0001149600000000,  0.0002196000000000, -0.0002196000000000 ]  - [  -0.0001934700000000,  0.0000003500000000, -0.0000003500000000 ]  - [   0.0001104700000000, -0.0002193900000000,  0.0002193900000000 ]  - [   0.0001753300000000,  0.0000000000000000,  0.0003832500000000 ]  - [  -0.0003449400000000,  0.0000000000000000,  0.0000007700000000 ]  - [   0.0001712100000000,  0.0000000000000000, -0.0003833400000000 ]  - [   0.0001149600000000, -0.0002196000000000,  0.0002196000000000 ]  - [  -0.0001934700000000, -0.0000003500000000,  0.0000003500000000 ]  - [   0.0001104700000000,  0.0002193900000000, -0.0002193900000000 ]  - [   0.0001149600000000,  0.0002196000000000,  0.0002196000000000 ]  - [  -0.0001934700000000,  0.0000003500000000,  0.0000003500000000 ]  - [   0.0001104700000000, -0.0002193900000000, -0.0002193900000000 ]  - [   0.0025734900000000,  0.0000000000000000, -0.0000222900000000 ]  - [  -0.0008061700000000,  0.0000000000000000, -0.0008875000000000 ]  - [  -0.0008035700000000,  0.0000000000000000,  0.0008787400000000 ]  - [   0.0005385900000000,  0.0000006600000000,  0.0000010500000000 ]  - [  -0.0002849300000000, -0.0002021300000000, -0.0000491500000000 ]  - [  -0.0002860600000000,  0.0002011400000000,  0.0000512800000000 ]  - [   0.0005385900000000, -0.0000006600000000,  0.0000010500000000 ]  - [  -0.0002849300000000,  0.0002021300000000, -0.0000491500000000 ]  - [  -0.0002860600000000, -0.0002011400000000,  0.0000512800000000 ]  - [   0.0001752200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001010300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001020100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001543300000000,  0.0000003000000000,  0.0000000000000000 ]  - [  -0.0000777600000000, -0.0000259700000000,  0.0000000000000000 ]  - [  -0.0000782700000000,  0.0000260200000000,  0.0000000000000000 ]  - [   0.0001543300000000, -0.0000003000000000,  0.0000000000000000 ]  - [  -0.0000777600000000,  0.0000259700000000,  0.0000000000000000 ]  - [  -0.0000782700000000, -0.0000260200000000,  0.0000000000000000 ]  - [   0.0025734900000000,  0.0000000000000000,  0.0000222900000000 ]  - [  -0.0008061700000000,  0.0000000000000000,  0.0008875000000000 ]  - [  -0.0008035700000000,  0.0000000000000000, -0.0008787400000000 ]  - [   0.0005385900000000,  0.0000006600000000, -0.0000010500000000 ]  - [  -0.0002849300000000, -0.0002021300000000,  0.0000491500000000 ]  - [  -0.0002860600000000,  0.0002011400000000, -0.0000512800000000 ]  - [   0.0005385900000000, -0.0000006600000000, -0.0000010500000000 ]  - [  -0.0002849300000000,  0.0002021300000000,  0.0000491500000000 ]  - [  -0.0002860600000000, -0.0002011400000000, -0.0000512800000000 ]  - [   0.0025734900000000, -0.0000222900000000,  0.0000000000000000 ]  - [  -0.0008061700000000, -0.0008875000000000,  0.0000000000000000 ]  - [  -0.0008035700000000,  0.0008787400000000,  0.0000000000000000 ]  - [   0.0001752200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001010300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001020100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0025734900000000,  0.0000222900000000,  0.0000000000000000 ]  - [  -0.0008061700000000,  0.0008875000000000,  0.0000000000000000 ]  - [  -0.0008035700000000, -0.0008787400000000,  0.0000000000000000 ]  - [   0.0005385900000000,  0.0000010500000000,  0.0000006600000000 ]  - [  -0.0002849300000000, -0.0000491500000000, -0.0002021300000000 ]  - [  -0.0002860600000000,  0.0000512800000000,  0.0002011400000000 ]  - [   0.0001543300000000,  0.0000000000000000,  0.0000003000000000 ]  - [  -0.0000777600000000,  0.0000000000000000, -0.0000259700000000 ]  - [  -0.0000782700000000,  0.0000000000000000,  0.0000260200000000 ]  - [   0.0005385900000000, -0.0000010500000000,  0.0000006600000000 ]  - [  -0.0002849300000000,  0.0000491500000000, -0.0002021300000000 ]  - [  -0.0002860600000000, -0.0000512800000000,  0.0002011400000000 ]  - [   0.0005385900000000,  0.0000010500000000, -0.0000006600000000 ]  - [  -0.0002849300000000, -0.0000491500000000,  0.0002021300000000 ]  - [  -0.0002860600000000,  0.0000512800000000, -0.0002011400000000 ]  - [   0.0001543300000000,  0.0000000000000000, -0.0000003000000000 ]  - [  -0.0000777600000000,  0.0000000000000000,  0.0000259700000000 ]  - [  -0.0000782700000000,  0.0000000000000000, -0.0000260200000000 ]  - [   0.0005385900000000, -0.0000010500000000, -0.0000006600000000 ]  - [  -0.0002849300000000,  0.0000491500000000,  0.0002021300000000 ]  - [  -0.0002860600000000, -0.0000512800000000, -0.0002011400000000 ]  - [   0.0001045300000000,  0.0009955000000000,  0.0009955000000000 ]  - [   0.0005106800000000,  0.0000014800000000,  0.0000014800000000 ]  - [   0.0001125700000000, -0.0009942200000000, -0.0009942200000000 ]  - [  -0.0000997900000000,  0.0000000000000000,  0.0000301000000000 ]  - [   0.0002019000000000,  0.0000000000000000,  0.0000001900000000 ]  - [  -0.0000984700000000,  0.0000000000000000, -0.0000311400000000 ]  - [   0.0001045300000000, -0.0009955000000000,  0.0009955000000000 ]  - [   0.0005106800000000, -0.0000014800000000,  0.0000014800000000 ]  - [   0.0001125700000000,  0.0009942200000000, -0.0009942200000000 ]  - [  -0.0000997900000000,  0.0000301000000000,  0.0000000000000000 ]  - [   0.0002019000000000,  0.0000001900000000,  0.0000000000000000 ]  - [  -0.0000984700000000, -0.0000311400000000,  0.0000000000000000 ]  - [  -0.0000683000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001393300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000682900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000997900000000, -0.0000301000000000,  0.0000000000000000 ]  - [   0.0002019000000000, -0.0000001900000000,  0.0000000000000000 ]  - [  -0.0000984700000000,  0.0000311400000000,  0.0000000000000000 ]  - [   0.0001045300000000,  0.0009955000000000, -0.0009955000000000 ]  - [   0.0005106800000000,  0.0000014800000000, -0.0000014800000000 ]  - [   0.0001125700000000, -0.0009942200000000,  0.0009942200000000 ]  - [  -0.0000997900000000,  0.0000000000000000, -0.0000301000000000 ]  - [   0.0002019000000000,  0.0000000000000000, -0.0000001900000000 ]  - [  -0.0000984700000000,  0.0000000000000000,  0.0000311400000000 ]  - [   0.0001045300000000, -0.0009955000000000, -0.0009955000000000 ]  - [   0.0005106800000000, -0.0000014800000000, -0.0000014800000000 ]  - [   0.0001125700000000,  0.0009942200000000,  0.0009942200000000 ]- atom:   28  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000316600000000,  0.0025741800000000,  0.0000000000000000 ]  - [  -0.0000316600000000,  0.0025741800000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0001753400000000,  0.0000000000000000 ]  - [   0.0003838200000000, -0.0008058800000000,  0.0000000000000000 ]  - [  -0.0003838200000000, -0.0008058800000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0001010300000000,  0.0000000000000000 ]  - [  -0.0003827200000000, -0.0008029400000000,  0.0000000000000000 ]  - [   0.0003827200000000, -0.0008029400000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0001013900000000,  0.0000000000000000 ]  - [   0.0000000800000000,  0.0005391000000000,  0.0000007000000000 ]  - [  -0.0000000800000000,  0.0005391000000000,  0.0000007000000000 ]  - [   0.0000000000000000,  0.0001548700000000, -0.0000000200000000 ]  - [   0.0002192000000000, -0.0002849300000000, -0.0002018700000000 ]  - [  -0.0002192000000000, -0.0002849300000000, -0.0002018700000000 ]  - [   0.0000000000000000, -0.0000775800000000, -0.0000260300000000 ]  - [  -0.0002198600000000, -0.0002851400000000,  0.0002016300000000 ]  - [   0.0002198600000000, -0.0002851400000000,  0.0002016300000000 ]  - [   0.0000000000000000, -0.0000777700000000,  0.0000258700000000 ]  - [   0.0000000800000000,  0.0005391000000000, -0.0000007000000000 ]  - [  -0.0000000800000000,  0.0005391000000000, -0.0000007000000000 ]  - [   0.0000000000000000,  0.0001548700000000,  0.0000000200000000 ]  - [   0.0002192000000000, -0.0002849300000000,  0.0002018700000000 ]  - [  -0.0002192000000000, -0.0002849300000000,  0.0002018700000000 ]  - [   0.0000000000000000, -0.0000775800000000,  0.0000260300000000 ]  - [  -0.0002198600000000, -0.0002851400000000, -0.0002016300000000 ]  - [   0.0002198600000000, -0.0002851400000000, -0.0002016300000000 ]  - [   0.0000000000000000, -0.0000777700000000, -0.0000258700000000 ]  - [   0.0000000000000000, -0.0113455400000000,  0.0000000000000000 ]  - [  -0.0000011400000000, -0.0001767400000000,  0.0000000000000000 ]  - [   0.0000011400000000, -0.0001767400000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0008119700000000,  0.0000000000000000 ]  - [   0.0001571200000000,  0.0001035500000000,  0.0000000000000000 ]  - [  -0.0001571200000000,  0.0001035500000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0008073700000000,  0.0000000000000000 ]  - [  -0.0001572700000000,  0.0001034400000000,  0.0000000000000000 ]  - [   0.0001572700000000,  0.0001034400000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0006203500000000, -0.0000004300000000 ]  - [  -0.0000002100000000, -0.0001096400000000, -0.0000000300000000 ]  - [   0.0000002100000000, -0.0001096400000000, -0.0000000300000000 ]  - [   0.0000000000000000,  0.0003273300000000,  0.0002285800000000 ]  - [   0.0000637600000000,  0.0000550100000000,  0.0000220500000000 ]  - [  -0.0000637600000000,  0.0000550100000000,  0.0000220500000000 ]  - [   0.0000000000000000,  0.0003277900000000, -0.0002289400000000 ]  - [  -0.0000642600000000,  0.0000550900000000, -0.0000219500000000 ]  - [   0.0000642600000000,  0.0000550900000000, -0.0000219500000000 ]  - [   0.0000000000000000, -0.0006203500000000,  0.0000004300000000 ]  - [  -0.0000002100000000, -0.0001096400000000,  0.0000000300000000 ]  - [   0.0000002100000000, -0.0001096400000000,  0.0000000300000000 ]  - [   0.0000000000000000,  0.0003273300000000, -0.0002285800000000 ]  - [   0.0000637600000000,  0.0000550100000000, -0.0000220500000000 ]  - [  -0.0000637600000000,  0.0000550100000000, -0.0000220500000000 ]  - [   0.0000000000000000,  0.0003277900000000,  0.0002289400000000 ]  - [  -0.0000642600000000,  0.0000550900000000,  0.0000219500000000 ]  - [   0.0000642600000000,  0.0000550900000000,  0.0000219500000000 ]  - [   0.0000043500000000, -0.0011614100000000, -0.0000042000000000 ]  - [  -0.0000043500000000, -0.0011614100000000, -0.0000042000000000 ]  - [   0.0000000000000000, -0.0001341200000000, -0.0000003500000000 ]  - [  -0.0002310200000000,  0.0003151600000000,  0.0000977400000000 ]  - [   0.0002310200000000,  0.0003151600000000,  0.0000977400000000 ]  - [   0.0000000000000000,  0.0000672300000000,  0.0000167600000000 ]  - [   0.0002312400000000,  0.0003150900000000, -0.0000966000000000 ]  - [  -0.0002312400000000,  0.0003150900000000, -0.0000966000000000 ]  - [   0.0000000000000000,  0.0000673200000000, -0.0000163200000000 ]  - [   0.0000000400000000, -0.0001341100000000,  0.0000000000000000 ]  - [  -0.0000000400000000, -0.0001341100000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0000670200000000,  0.0000000000000000 ]  - [  -0.0000353300000000,  0.0000672500000000,  0.0000000000000000 ]  - [   0.0000353300000000,  0.0000672500000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000334100000000,  0.0000000000000000 ]  - [   0.0000354700000000,  0.0000672700000000,  0.0000000000000000 ]  - [  -0.0000354700000000,  0.0000672700000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000335000000000,  0.0000000000000000 ]  - [   0.0000043500000000, -0.0011614100000000,  0.0000042000000000 ]  - [  -0.0000043500000000, -0.0011614100000000,  0.0000042000000000 ]  - [   0.0000000000000000, -0.0001341200000000,  0.0000003500000000 ]  - [  -0.0002310200000000,  0.0003151600000000, -0.0000977400000000 ]  - [   0.0002310200000000,  0.0003151600000000, -0.0000977400000000 ]  - [   0.0000000000000000,  0.0000672300000000, -0.0000167600000000 ]  - [   0.0002312400000000,  0.0003150900000000,  0.0000966000000000 ]  - [  -0.0002312400000000,  0.0003150900000000,  0.0000966000000000 ]  - [   0.0000000000000000,  0.0000673200000000,  0.0000163200000000 ]  - [  -0.0023856300000000,  0.0016575200000000,  0.0000000000000000 ]  - [   0.0023856300000000,  0.0016575200000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0000472300000000,  0.0000000000000000 ]  - [  -0.0000000500000000,  0.0003465600000000,  0.0000000000000000 ]  - [   0.0000000500000000,  0.0003465600000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000961400000000,  0.0000000000000000 ]  - [   0.0023711200000000,  0.0016530700000000,  0.0000000000000000 ]  - [  -0.0023711200000000,  0.0016530700000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0000459300000000,  0.0000000000000000 ]  - [  -0.0002647700000000, -0.0001078100000000,  0.0002311700000000 ]  - [   0.0002647700000000, -0.0001078100000000,  0.0002311700000000 ]  - [   0.0000000000000000, -0.0000304700000000,  0.0000354400000000 ]  - [   0.0000000600000000,  0.0001920800000000,  0.0000001000000000 ]  - [  -0.0000000600000000,  0.0001920800000000,  0.0000001000000000 ]  - [   0.0000000000000000,  0.0000607600000000,  0.0000000400000000 ]  - [   0.0002648800000000, -0.0001080800000000, -0.0002311000000000 ]  - [  -0.0002648800000000, -0.0001080800000000, -0.0002311000000000 ]  - [   0.0000000000000000, -0.0000303600000000, -0.0000353500000000 ]  - [  -0.0002647700000000, -0.0001078100000000, -0.0002311700000000 ]  - [   0.0002647700000000, -0.0001078100000000, -0.0002311700000000 ]  - [   0.0000000000000000, -0.0000304700000000, -0.0000354400000000 ]  - [   0.0000000600000000,  0.0001920800000000, -0.0000001000000000 ]  - [  -0.0000000600000000,  0.0001920800000000, -0.0000001000000000 ]  - [   0.0000000000000000,  0.0000607600000000, -0.0000000400000000 ]  - [   0.0002648800000000, -0.0001080800000000,  0.0002311000000000 ]  - [  -0.0002648800000000, -0.0001080800000000,  0.0002311000000000 ]  - [   0.0000000000000000, -0.0000303600000000,  0.0000353500000000 ]  - [   0.0000000000000000,  0.0008838100000000,  0.0001045500000000 ]  - [  -0.0001416200000000,  0.0000664700000000, -0.0000618600000000 ]  - [   0.0001416200000000,  0.0000664700000000, -0.0000618600000000 ]  - [   0.0000000000000000, -0.0003548300000000, -0.0000003300000000 ]  - [  -0.0000000300000000, -0.0001388500000000, -0.0000001200000000 ]  - [   0.0000000300000000, -0.0001388500000000, -0.0000001200000000 ]  - [   0.0000000000000000,  0.0008435900000000, -0.0000631200000000 ]  - [   0.0001415100000000,  0.0000660400000000,  0.0000615100000000 ]  - [  -0.0001415100000000,  0.0000660400000000,  0.0000615100000000 ]  - [   0.0000000000000000,  0.0000832000000000,  0.0000000000000000 ]  - [  -0.0000392900000000,  0.0000439000000000,  0.0000000000000000 ]  - [   0.0000392900000000,  0.0000439000000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0001717500000000,  0.0000000000000000 ]  - [   0.0000000900000000, -0.0000866200000000,  0.0000000000000000 ]  - [  -0.0000000900000000, -0.0000866200000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0000832800000000,  0.0000000000000000 ]  - [   0.0000393500000000,  0.0000438200000000,  0.0000000000000000 ]  - [  -0.0000393500000000,  0.0000438200000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0008838100000000, -0.0001045500000000 ]  - [  -0.0001416200000000,  0.0000664700000000,  0.0000618600000000 ]  - [   0.0001416200000000,  0.0000664700000000,  0.0000618600000000 ]  - [   0.0000000000000000, -0.0003548300000000,  0.0000003300000000 ]  - [  -0.0000000300000000, -0.0001388500000000,  0.0000001200000000 ]  - [   0.0000000300000000, -0.0001388500000000,  0.0000001200000000 ]  - [   0.0000000000000000,  0.0008435900000000,  0.0000631200000000 ]  - [   0.0001415100000000,  0.0000660400000000, -0.0000615100000000 ]  - [  -0.0001415100000000,  0.0000660400000000, -0.0000615100000000 ]- atom:   28  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0079512600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0087029900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011267800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001736000000000,  0.0008797500000000,  0.0000000000000000 ]  - [   0.0001754800000000, -0.0008848400000000,  0.0000000000000000 ]  - [  -0.0003461500000000, -0.0000000700000000,  0.0000000000000000 ]  - [   0.0001736000000000, -0.0008797500000000,  0.0000000000000000 ]  - [   0.0001754800000000,  0.0008848400000000,  0.0000000000000000 ]  - [  -0.0003461500000000,  0.0000000700000000,  0.0000000000000000 ]  - [   0.0001736000000000,  0.0000000000000000,  0.0008797500000000 ]  - [   0.0001754800000000,  0.0000000000000000, -0.0008848400000000 ]  - [  -0.0003461500000000,  0.0000000000000000, -0.0000000700000000 ]  - [   0.0001131900000000,  0.0000505200000000,  0.0000505200000000 ]  - [   0.0001145700000000, -0.0000503500000000, -0.0000503500000000 ]  - [  -0.0001943300000000, -0.0000001000000000, -0.0000001000000000 ]  - [   0.0001131900000000, -0.0000505200000000,  0.0000505200000000 ]  - [   0.0001145700000000,  0.0000503500000000, -0.0000503500000000 ]  - [  -0.0001943300000000,  0.0000001000000000, -0.0000001000000000 ]  - [   0.0001736000000000,  0.0000000000000000, -0.0008797500000000 ]  - [   0.0001754800000000,  0.0000000000000000,  0.0008848400000000 ]  - [  -0.0003461500000000,  0.0000000000000000,  0.0000000700000000 ]  - [   0.0001131900000000,  0.0000505200000000, -0.0000505200000000 ]  - [   0.0001145700000000, -0.0000503500000000,  0.0000503500000000 ]  - [  -0.0001943300000000, -0.0000001000000000,  0.0000001000000000 ]  - [   0.0001131900000000, -0.0000505200000000, -0.0000505200000000 ]  - [   0.0001145700000000,  0.0000503500000000,  0.0000503500000000 ]  - [  -0.0001943300000000,  0.0000001000000000,  0.0000001000000000 ]  - [  -0.0353821400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016142100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016056800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004139300000000, -0.0000007800000000,  0.0000000000000000 ]  - [   0.0002003900000000,  0.0001572200000000,  0.0000000000000000 ]  - [   0.0001944700000000, -0.0001568400000000,  0.0000000000000000 ]  - [  -0.0004139300000000,  0.0000007800000000,  0.0000000000000000 ]  - [   0.0002003900000000, -0.0001572200000000,  0.0000000000000000 ]  - [   0.0001944700000000,  0.0001568400000000,  0.0000000000000000 ]  - [  -0.0004139300000000,  0.0000000000000000, -0.0000007800000000 ]  - [   0.0002003900000000,  0.0000000000000000,  0.0001572200000000 ]  - [   0.0001944700000000,  0.0000000000000000, -0.0001568400000000 ]  - [  -0.0000215700000000, -0.0000004800000000, -0.0000004800000000 ]  - [   0.0000294200000000,  0.0000640600000000,  0.0000640600000000 ]  - [   0.0000222300000000, -0.0000639200000000, -0.0000639200000000 ]  - [  -0.0000215700000000,  0.0000004800000000, -0.0000004800000000 ]  - [   0.0000294200000000, -0.0000640600000000,  0.0000640600000000 ]  - [   0.0000222300000000,  0.0000639200000000, -0.0000639200000000 ]  - [  -0.0004139300000000,  0.0000000000000000,  0.0000007800000000 ]  - [   0.0002003900000000,  0.0000000000000000, -0.0001572200000000 ]  - [   0.0001944700000000,  0.0000000000000000,  0.0001568400000000 ]  - [  -0.0000215700000000, -0.0000004800000000,  0.0000004800000000 ]  - [   0.0000294200000000,  0.0000640600000000, -0.0000640600000000 ]  - [   0.0000222300000000, -0.0000639200000000,  0.0000639200000000 ]  - [  -0.0000215700000000,  0.0000004800000000,  0.0000004800000000 ]  - [   0.0000294200000000, -0.0000640600000000, -0.0000640600000000 ]  - [   0.0000222300000000,  0.0000639200000000,  0.0000639200000000 ]  - [   0.0016538400000000,  0.0000000000000000, -0.0035892500000000 ]  - [   0.0016571600000000,  0.0000000000000000,  0.0036125900000000 ]  - [   0.0003463300000000,  0.0000000000000000,  0.0000045300000000 ]  - [  -0.0001072900000000, -0.0000969400000000, -0.0001847200000000 ]  - [  -0.0001087500000000,  0.0000969100000000,  0.0001839800000000 ]  - [   0.0001924000000000, -0.0000000300000000,  0.0000003000000000 ]  - [  -0.0001072900000000,  0.0000969400000000, -0.0001847200000000 ]  - [  -0.0001087500000000, -0.0000969100000000,  0.0001839800000000 ]  - [   0.0001924000000000,  0.0000000300000000,  0.0000003000000000 ]  - [  -0.0000463000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000467600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000962700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000302300000000, -0.0000163100000000,  0.0000000000000000 ]  - [  -0.0000307300000000,  0.0000165000000000,  0.0000000000000000 ]  - [   0.0000611300000000,  0.0000000700000000,  0.0000000000000000 ]  - [  -0.0000302300000000,  0.0000163100000000,  0.0000000000000000 ]  - [  -0.0000307300000000, -0.0000165000000000,  0.0000000000000000 ]  - [   0.0000611300000000, -0.0000000700000000,  0.0000000000000000 ]  - [   0.0016538400000000,  0.0000000000000000,  0.0035892500000000 ]  - [   0.0016571600000000,  0.0000000000000000, -0.0036125900000000 ]  - [   0.0003463300000000,  0.0000000000000000, -0.0000045300000000 ]  - [  -0.0001072900000000, -0.0000969400000000,  0.0001847200000000 ]  - [  -0.0001087500000000,  0.0000969100000000, -0.0001839800000000 ]  - [   0.0001924000000000, -0.0000000300000000, -0.0000003000000000 ]  - [  -0.0001072900000000,  0.0000969400000000,  0.0001847200000000 ]  - [  -0.0001087500000000, -0.0000969100000000, -0.0001839800000000 ]  - [   0.0001924000000000,  0.0000000300000000, -0.0000003000000000 ]  - [   0.0016538400000000, -0.0035892500000000,  0.0000000000000000 ]  - [   0.0016571600000000,  0.0036125900000000,  0.0000000000000000 ]  - [   0.0003463300000000,  0.0000045300000000,  0.0000000000000000 ]  - [  -0.0000463000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000467600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000962700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016538400000000,  0.0035892500000000,  0.0000000000000000 ]  - [   0.0016571600000000, -0.0036125900000000,  0.0000000000000000 ]  - [   0.0003463300000000, -0.0000045300000000,  0.0000000000000000 ]  - [  -0.0001072900000000, -0.0001847200000000, -0.0000969400000000 ]  - [  -0.0001087500000000,  0.0001839800000000,  0.0000969100000000 ]  - [   0.0001924000000000,  0.0000003000000000, -0.0000000300000000 ]  - [  -0.0000302300000000,  0.0000000000000000, -0.0000163100000000 ]  - [  -0.0000307300000000,  0.0000000000000000,  0.0000165000000000 ]  - [   0.0000611300000000,  0.0000000000000000,  0.0000000700000000 ]  - [  -0.0001072900000000,  0.0001847200000000, -0.0000969400000000 ]  - [  -0.0001087500000000, -0.0001839800000000,  0.0000969100000000 ]  - [   0.0001924000000000, -0.0000003000000000, -0.0000000300000000 ]  - [  -0.0001072900000000, -0.0001847200000000,  0.0000969400000000 ]  - [  -0.0001087500000000,  0.0001839800000000, -0.0000969100000000 ]  - [   0.0001924000000000,  0.0000003000000000,  0.0000000300000000 ]  - [  -0.0000302300000000,  0.0000000000000000,  0.0000163100000000 ]  - [  -0.0000307300000000,  0.0000000000000000, -0.0000165000000000 ]  - [   0.0000611300000000,  0.0000000000000000, -0.0000000700000000 ]  - [  -0.0001072900000000,  0.0001847200000000,  0.0000969400000000 ]  - [  -0.0001087500000000, -0.0001839800000000, -0.0000969100000000 ]  - [   0.0001924000000000, -0.0000003000000000,  0.0000000300000000 ]  - [   0.0011700200000000, -0.0000010700000000, -0.0000010700000000 ]  - [  -0.0003364500000000, -0.0002199700000000, -0.0002199700000000 ]  - [  -0.0003348200000000,  0.0002199600000000,  0.0002199600000000 ]  - [   0.0001197300000000,  0.0000000000000000, -0.0000002900000000 ]  - [  -0.0000598800000000,  0.0000000000000000, -0.0000410500000000 ]  - [  -0.0000596500000000,  0.0000000000000000,  0.0000409100000000 ]  - [   0.0011700200000000,  0.0000010700000000, -0.0000010700000000 ]  - [  -0.0003364500000000,  0.0002199700000000, -0.0002199700000000 ]  - [  -0.0003348200000000, -0.0002199600000000,  0.0002199600000000 ]  - [   0.0001197300000000, -0.0000002900000000,  0.0000000000000000 ]  - [  -0.0000598800000000, -0.0000410500000000,  0.0000000000000000 ]  - [  -0.0000596500000000,  0.0000409100000000,  0.0000000000000000 ]  - [   0.0000421700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000199400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000200500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001197300000000,  0.0000002900000000,  0.0000000000000000 ]  - [  -0.0000598800000000,  0.0000410500000000,  0.0000000000000000 ]  - [  -0.0000596500000000, -0.0000409100000000,  0.0000000000000000 ]  - [   0.0011700200000000, -0.0000010700000000,  0.0000010700000000 ]  - [  -0.0003364500000000, -0.0002199700000000,  0.0002199700000000 ]  - [  -0.0003348200000000,  0.0002199600000000, -0.0002199600000000 ]  - [   0.0001197300000000,  0.0000000000000000,  0.0000002900000000 ]  - [  -0.0000598800000000,  0.0000000000000000,  0.0000410500000000 ]  - [  -0.0000596500000000,  0.0000000000000000, -0.0000409100000000 ]  - [   0.0011700200000000,  0.0000010700000000,  0.0000010700000000 ]  - [  -0.0003364500000000,  0.0002199700000000,  0.0002199700000000 ]  - [  -0.0003348200000000, -0.0002199600000000, -0.0002199600000000 ]- atom:  109  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0001104200000000,  0.0009946700000000,  0.0009946700000000 ]  - [   0.0001056900000000, -0.0009956900000000, -0.0009956900000000 ]  - [   0.0005113700000000, -0.0000005700000000, -0.0000005700000000 ]  - [   0.0001104200000000, -0.0009946700000000,  0.0009946700000000 ]  - [   0.0001056900000000,  0.0009956900000000, -0.0009956900000000 ]  - [   0.0005113700000000,  0.0000005700000000, -0.0000005700000000 ]  - [  -0.0000980500000000,  0.0000000000000000,  0.0000306500000000 ]  - [  -0.0000988400000000,  0.0000000000000000, -0.0000305800000000 ]  - [   0.0002026000000000,  0.0000000000000000, -0.0000001500000000 ]  - [   0.0001104200000000,  0.0009946700000000, -0.0009946700000000 ]  - [   0.0001056900000000, -0.0009956900000000,  0.0009956900000000 ]  - [   0.0005113700000000, -0.0000005700000000,  0.0000005700000000 ]  - [   0.0001104200000000, -0.0009946700000000, -0.0009946700000000 ]  - [   0.0001056900000000,  0.0009956900000000,  0.0009956900000000 ]  - [   0.0005113700000000,  0.0000005700000000,  0.0000005700000000 ]  - [  -0.0000980500000000,  0.0000000000000000, -0.0000306500000000 ]  - [  -0.0000988400000000,  0.0000000000000000,  0.0000305800000000 ]  - [   0.0002026000000000,  0.0000000000000000,  0.0000001500000000 ]  - [  -0.0000980500000000,  0.0000306500000000,  0.0000000000000000 ]  - [  -0.0000988400000000, -0.0000305800000000,  0.0000000000000000 ]  - [   0.0002026000000000, -0.0000001500000000,  0.0000000000000000 ]  - [  -0.0000980500000000, -0.0000306500000000,  0.0000000000000000 ]  - [  -0.0000988400000000,  0.0000305800000000,  0.0000000000000000 ]  - [   0.0002026000000000,  0.0000001500000000,  0.0000000000000000 ]  - [  -0.0000677200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000682000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001374700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011693000000000,  0.0000007800000000,  0.0000007800000000 ]  - [  -0.0003351100000000,  0.0001420700000000,  0.0001420700000000 ]  - [  -0.0003355600000000, -0.0001412700000000, -0.0001412700000000 ]  - [   0.0011693000000000, -0.0000007800000000,  0.0000007800000000 ]  - [  -0.0003351100000000, -0.0001420700000000,  0.0001420700000000 ]  - [  -0.0003355600000000,  0.0001412700000000, -0.0001412700000000 ]  - [   0.0001199800000000,  0.0000000000000000, -0.0000001600000000 ]  - [  -0.0000585900000000,  0.0000000000000000,  0.0000392800000000 ]  - [  -0.0000603200000000,  0.0000000000000000, -0.0000391000000000 ]  - [   0.0011693000000000,  0.0000007800000000, -0.0000007800000000 ]  - [  -0.0003351100000000,  0.0001420700000000, -0.0001420700000000 ]  - [  -0.0003355600000000, -0.0001412700000000,  0.0001412700000000 ]  - [   0.0011693000000000, -0.0000007800000000, -0.0000007800000000 ]  - [  -0.0003351100000000, -0.0001420700000000, -0.0001420700000000 ]  - [  -0.0003355600000000,  0.0001412700000000,  0.0001412700000000 ]  - [   0.0001199800000000,  0.0000000000000000,  0.0000001600000000 ]  - [  -0.0000585900000000,  0.0000000000000000, -0.0000392800000000 ]  - [  -0.0000603200000000,  0.0000000000000000,  0.0000391000000000 ]  - [   0.0001199800000000, -0.0000001600000000,  0.0000000000000000 ]  - [  -0.0000585900000000,  0.0000392800000000,  0.0000000000000000 ]  - [  -0.0000603200000000, -0.0000391000000000,  0.0000000000000000 ]  - [   0.0001199800000000,  0.0000001600000000,  0.0000000000000000 ]  - [  -0.0000585900000000, -0.0000392800000000,  0.0000000000000000 ]  - [  -0.0000603200000000,  0.0000391000000000,  0.0000000000000000 ]  - [   0.0000417900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000197400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000206600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008458600000000,  0.0000636700000000,  0.0000000000000000 ]  - [   0.0008828000000000, -0.0001032200000000,  0.0000000000000000 ]  - [  -0.0003549000000000,  0.0000006900000000,  0.0000000000000000 ]  - [   0.0008458600000000, -0.0000636700000000,  0.0000000000000000 ]  - [   0.0008828000000000,  0.0001032200000000,  0.0000000000000000 ]  - [  -0.0003549000000000, -0.0000006900000000,  0.0000000000000000 ]  - [   0.0000839900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000847000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001711200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000659900000000, -0.0000619300000000,  0.0002196400000000 ]  - [   0.0000666300000000,  0.0000620200000000, -0.0002200600000000 ]  - [  -0.0001387400000000,  0.0000001000000000,  0.0000001500000000 ]  - [   0.0000659900000000,  0.0000619300000000,  0.0002196400000000 ]  - [   0.0000666300000000, -0.0000620200000000, -0.0002200600000000 ]  - [  -0.0001387400000000, -0.0000001000000000,  0.0000001500000000 ]  - [   0.0000431100000000,  0.0000000000000000,  0.0000410800000000 ]  - [   0.0000433300000000,  0.0000000000000000, -0.0000406800000000 ]  - [  -0.0000871400000000,  0.0000000000000000, -0.0000002000000000 ]  - [   0.0000659900000000, -0.0000619300000000, -0.0002196400000000 ]  - [   0.0000666300000000,  0.0000620200000000,  0.0002200600000000 ]  - [  -0.0001387400000000,  0.0000001000000000, -0.0000001500000000 ]  - [   0.0000659900000000,  0.0000619300000000, -0.0002196400000000 ]  - [   0.0000666300000000, -0.0000620200000000,  0.0002200600000000 ]  - [  -0.0001387400000000, -0.0000001000000000, -0.0000001500000000 ]  - [   0.0000431100000000,  0.0000000000000000, -0.0000410800000000 ]  - [   0.0000433300000000,  0.0000000000000000,  0.0000406800000000 ]  - [  -0.0000871400000000,  0.0000000000000000,  0.0000002000000000 ]  - [   0.0008458600000000,  0.0000000000000000,  0.0000636700000000 ]  - [   0.0008828000000000,  0.0000000000000000, -0.0001032200000000 ]  - [  -0.0003549000000000,  0.0000000000000000,  0.0000006900000000 ]  - [   0.0000659900000000,  0.0002196400000000, -0.0000619300000000 ]  - [   0.0000666300000000, -0.0002200600000000,  0.0000620200000000 ]  - [  -0.0001387400000000,  0.0000001500000000,  0.0000001000000000 ]  - [   0.0000659900000000, -0.0002196400000000, -0.0000619300000000 ]  - [   0.0000666300000000,  0.0002200600000000,  0.0000620200000000 ]  - [  -0.0001387400000000, -0.0000001500000000,  0.0000001000000000 ]  - [   0.0008458600000000,  0.0000000000000000, -0.0000636700000000 ]  - [   0.0008828000000000,  0.0000000000000000,  0.0001032200000000 ]  - [  -0.0003549000000000,  0.0000000000000000, -0.0000006900000000 ]  - [   0.0000659900000000,  0.0002196400000000,  0.0000619300000000 ]  - [   0.0000666300000000, -0.0002200600000000, -0.0000620200000000 ]  - [  -0.0001387400000000,  0.0000001500000000, -0.0000001000000000 ]  - [   0.0000659900000000, -0.0002196400000000,  0.0000619300000000 ]  - [   0.0000666300000000,  0.0002200600000000, -0.0000620200000000 ]  - [  -0.0001387400000000, -0.0000001500000000, -0.0000001000000000 ]  - [   0.0000839900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000847000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001711200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000431100000000,  0.0000410800000000,  0.0000000000000000 ]  - [   0.0000433300000000, -0.0000406800000000,  0.0000000000000000 ]  - [  -0.0000871400000000, -0.0000002000000000,  0.0000000000000000 ]  - [   0.0000431100000000, -0.0000410800000000,  0.0000000000000000 ]  - [   0.0000433300000000,  0.0000406800000000,  0.0000000000000000 ]  - [  -0.0000871400000000,  0.0000002000000000,  0.0000000000000000 ]  - [  -0.0121085500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007951100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007918500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003331800000000, -0.0000007100000000,  0.0000000000000000 ]  - [   0.0001828600000000,  0.0001518000000000,  0.0000000000000000 ]  - [   0.0001829800000000, -0.0001512700000000,  0.0000000000000000 ]  - [  -0.0003331800000000,  0.0000007100000000,  0.0000000000000000 ]  - [   0.0001828600000000, -0.0001518000000000,  0.0000000000000000 ]  - [   0.0001829800000000,  0.0001512700000000,  0.0000000000000000 ]  - [  -0.0003331800000000,  0.0000000000000000, -0.0000007100000000 ]  - [   0.0001828600000000,  0.0000000000000000,  0.0001518000000000 ]  - [   0.0001829800000000,  0.0000000000000000, -0.0001512700000000 ]  - [  -0.0001434300000000, -0.0000001800000000, -0.0000001800000000 ]  - [   0.0000738100000000,  0.0000486000000000,  0.0000486000000000 ]  - [   0.0000741100000000, -0.0000485500000000, -0.0000485500000000 ]  - [  -0.0001434300000000,  0.0000001800000000, -0.0000001800000000 ]  - [   0.0000738100000000, -0.0000486000000000,  0.0000486000000000 ]  - [   0.0000741100000000,  0.0000485500000000, -0.0000485500000000 ]  - [  -0.0003331800000000,  0.0000000000000000,  0.0000007100000000 ]  - [   0.0001828600000000,  0.0000000000000000, -0.0001518000000000 ]  - [   0.0001829800000000,  0.0000000000000000,  0.0001512700000000 ]  - [  -0.0001434300000000, -0.0000001800000000,  0.0000001800000000 ]  - [   0.0000738100000000,  0.0000486000000000, -0.0000486000000000 ]  - [   0.0000741100000000, -0.0000485500000000,  0.0000485500000000 ]  - [  -0.0001434300000000,  0.0000001800000000,  0.0000001800000000 ]  - [   0.0000738100000000, -0.0000486000000000, -0.0000486000000000 ]  - [   0.0000741100000000,  0.0000485500000000,  0.0000485500000000 ]