# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d2fd3e0-8651-4eab-b207-8c2dc4be88df/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 Rb3ClO / Pm-3m (221) / materials id 754892](https://mdr.nims.go.jp/datasets/129744cd-2c69-4f63-8eaf-6a5a6d13d7f9)

## 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:  - [     5.460712320000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.460712320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.460712320000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.183126292212368,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.183126292212368,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.183126292212368 ] # c*unit_cell:  lattice:  - [     5.460712320000000,    -0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.460712320000000,     0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,     5.460712320000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [    16.382136960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.382136960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.382136960000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 32    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 33    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 34    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 35    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 36    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.166666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.500000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.833333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.166666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.500000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.833333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 55  - symbol: Cl # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: Cl # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 35.453000    reduced_to: 82  - symbol: O  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Rb)  - [  1.201840810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.201840810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.319503340000000 ]- # 2 (Rb)  - [  1.201840810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.319503340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.201840810000000 ]- # 3 (Rb)  - [  1.319503340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.201840810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.201840810000000 ]- # 4 (Cl)  - [ -1.294232660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.294232660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.294232660000000 ]- # 5 (O)  - [ -2.428952300000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.428952300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.428952300000000 ]dielectric_constant:  - [  5.483429230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.483429230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.483429230000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0029114700000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0008485600000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0008456500000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0004786100000000, -0.0000009800000000, -0.0000000000000000 ]  - [   0.0002476400000000,  0.0001969200000000, -0.0000000000000000 ]  - [   0.0002480900000000, -0.0001973000000000, -0.0000000000000000 ]  - [  -0.0004786100000000,  0.0000009800000000, -0.0000000000000000 ]  - [   0.0002476400000000, -0.0001969200000000, -0.0000000000000000 ]  - [   0.0002480900000000,  0.0001973000000000, -0.0000000000000000 ]  - [  -0.0001420600000000,  0.0000000000000000, -0.0000043500000000 ]  - [   0.0001531300000000,  0.0000000000000000,  0.0002155400000000 ]  - [   0.0001532600000000,  0.0000000000000000, -0.0002205300000000 ]  - [  -0.0001073500000000, -0.0000004100000000,  0.0000020500000000 ]  - [   0.0000552600000000,  0.0000303700000000,  0.0000679500000000 ]  - [   0.0000553500000000, -0.0000305800000000, -0.0000655600000000 ]  - [  -0.0001073500000000,  0.0000004100000000,  0.0000020500000000 ]  - [   0.0000552600000000, -0.0000303700000000,  0.0000679500000000 ]  - [   0.0000553500000000,  0.0000305800000000, -0.0000655600000000 ]  - [  -0.0001420600000000,  0.0000000000000000,  0.0000043500000000 ]  - [   0.0001531300000000,  0.0000000000000000, -0.0002155400000000 ]  - [   0.0001532600000000,  0.0000000000000000,  0.0002205300000000 ]  - [  -0.0001073500000000, -0.0000004100000000, -0.0000020500000000 ]  - [   0.0000552600000000,  0.0000303700000000, -0.0000679500000000 ]  - [   0.0000553500000000, -0.0000305800000000,  0.0000655600000000 ]  - [  -0.0001073500000000,  0.0000004100000000, -0.0000020500000000 ]  - [   0.0000552600000000, -0.0000303700000000, -0.0000679500000000 ]  - [   0.0000553500000000,  0.0000305800000000,  0.0000655600000000 ]  - [  -0.0011481800000000, -0.0000028700000000,  0.0000048200000000 ]  - [   0.0003095100000000,  0.0001860200000000, -0.0001986600000000 ]  - [   0.0003096800000000, -0.0001817900000000,  0.0001988700000000 ]  - [  -0.0001213300000000,  0.0000000000000000,  0.0000002300000000 ]  - [   0.0000619300000000,  0.0000000000000000, -0.0000315700000000 ]  - [   0.0000620700000000,  0.0000000000000000,  0.0000318000000000 ]  - [  -0.0011481800000000,  0.0000028700000000,  0.0000048200000000 ]  - [   0.0003095100000000, -0.0001860200000000, -0.0001986600000000 ]  - [   0.0003096800000000,  0.0001817900000000,  0.0001988700000000 ]  - [  -0.0011481800000000, -0.0000028700000000, -0.0000048200000000 ]  - [   0.0003095100000000,  0.0001860200000000,  0.0001986600000000 ]  - [   0.0003096800000000, -0.0001817900000000, -0.0001988700000000 ]  - [  -0.0001213300000000,  0.0000000000000000, -0.0000002300000000 ]  - [   0.0000619300000000,  0.0000000000000000,  0.0000315700000000 ]  - [   0.0000620700000000,  0.0000000000000000, -0.0000318000000000 ]  - [  -0.0011481800000000,  0.0000028700000000, -0.0000048200000000 ]  - [   0.0003095100000000, -0.0001860200000000,  0.0001986600000000 ]  - [   0.0003096800000000,  0.0001817900000000, -0.0001988700000000 ]  - [  -0.0001214800000000,  0.0000059300000000, -0.0000000000000000 ]  - [   0.0000619100000000,  0.0000406500000000, -0.0000000000000000 ]  - [   0.0000622000000000, -0.0000286800000000, -0.0000000000000000 ]  - [  -0.0000601000000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0000308200000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0000307900000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0001214800000000, -0.0000059300000000, -0.0000000000000000 ]  - [   0.0000619100000000, -0.0000406500000000, -0.0000000000000000 ]  - [   0.0000622000000000,  0.0000286800000000, -0.0000000000000000 ]  - [   0.0016656700000000,  0.0000000000000000, -0.0022645300000000 ]  - [   0.0004476900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016602600000000,  0.0000000000000000,  0.0022520100000000 ]  - [  -0.0001196200000000,  0.0001986200000000, -0.0001879300000000 ]  - [   0.0002256400000000, -0.0000000000000000,  0.0000001000000000 ]  - [  -0.0001221300000000, -0.0001990500000000,  0.0001883500000000 ]  - [  -0.0001196200000000, -0.0001986200000000, -0.0001879300000000 ]  - [   0.0002256400000000,  0.0000000000000000,  0.0000001000000000 ]  - [  -0.0001221300000000,  0.0001990500000000,  0.0001883500000000 ]  - [   0.0016656700000000,  0.0000000000000000,  0.0022645300000000 ]  - [   0.0004476900000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0016602600000000,  0.0000000000000000, -0.0022520100000000 ]  - [  -0.0001196200000000,  0.0001986200000000,  0.0001879300000000 ]  - [   0.0002256400000000, -0.0000000000000000, -0.0000001000000000 ]  - [  -0.0001221300000000, -0.0001990500000000, -0.0001883500000000 ]  - [  -0.0001196200000000, -0.0001986200000000,  0.0001879300000000 ]  - [   0.0002256400000000,  0.0000000000000000, -0.0000001000000000 ]  - [  -0.0001221300000000,  0.0001990500000000, -0.0001883500000000 ]  - [  -0.0000818100000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0001594300000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0000828500000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0000472000000000,  0.0000315200000000, -0.0000000000000000 ]  - [   0.0000919500000000, -0.0000001300000000, -0.0000000000000000 ]  - [  -0.0000476400000000, -0.0000320900000000, -0.0000000000000000 ]  - [  -0.0000472000000000, -0.0000315200000000, -0.0000000000000000 ]  - [   0.0000919500000000,  0.0000001300000000, -0.0000000000000000 ]  - [  -0.0000476400000000,  0.0000320900000000, -0.0000000000000000 ]  - [  -0.0004135100000000, -0.0014681900000000, -0.0000000000000000 ]  - [  -0.0003818900000000, -0.0000002600000000, -0.0000000000000000 ]  - [  -0.0004334900000000,  0.0014813400000000, -0.0000000000000000 ]  - [   0.0000876100000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0001790200000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0000884200000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0004135100000000,  0.0014681900000000, -0.0000000000000000 ]  - [  -0.0003818900000000,  0.0000002600000000, -0.0000000000000000 ]  - [  -0.0004334900000000, -0.0014813400000000, -0.0000000000000000 ]  - [   0.0000835400000000, -0.0001111600000000, -0.0001667900000000 ]  - [  -0.0001763900000000, -0.0000003300000000,  0.0000002800000000 ]  - [   0.0000823900000000,  0.0001112400000000,  0.0001667200000000 ]  - [   0.0000485100000000,  0.0000000000000000, -0.0000390600000000 ]  - [  -0.0000986400000000,  0.0000000000000000,  0.0000000500000000 ]  - [   0.0000486800000000,  0.0000000000000000,  0.0000385900000000 ]  - [   0.0000835400000000,  0.0001111600000000, -0.0001667900000000 ]  - [  -0.0001763900000000,  0.0000003300000000,  0.0000002800000000 ]  - [   0.0000823900000000, -0.0001112400000000,  0.0001667200000000 ]  - [   0.0000835400000000, -0.0001111600000000,  0.0001667900000000 ]  - [  -0.0001763900000000, -0.0000003300000000, -0.0000002800000000 ]  - [   0.0000823900000000,  0.0001112400000000, -0.0001667200000000 ]  - [   0.0000485100000000,  0.0000000000000000,  0.0000390600000000 ]  - [  -0.0000986400000000,  0.0000000000000000, -0.0000000500000000 ]  - [   0.0000486800000000,  0.0000000000000000, -0.0000385900000000 ]  - [   0.0000835400000000,  0.0001111600000000,  0.0001667900000000 ]  - [  -0.0001763900000000,  0.0000003300000000, -0.0000002800000000 ]  - [   0.0000823900000000, -0.0001112400000000, -0.0001667200000000 ]  - [   0.0010108100000000,  0.0000000000000000,  0.0000478200000000 ]  - [  -0.0009684800000000,  0.0000000000000000,  0.0003448200000000 ]  - [  -0.0009679200000000,  0.0000000000000000, -0.0003434300000000 ]  - [   0.0004162900000000,  0.0000023700000000, -0.0000005400000000 ]  - [  -0.0002163500000000, -0.0001896100000000,  0.0001513600000000 ]  - [  -0.0002166200000000,  0.0001899000000000, -0.0001521100000000 ]  - [   0.0004162900000000, -0.0000023700000000, -0.0000005400000000 ]  - [  -0.0002163500000000,  0.0001896100000000,  0.0001513600000000 ]  - [  -0.0002166200000000, -0.0001899000000000, -0.0001521100000000 ]  - [   0.0010108100000000,  0.0000000000000000, -0.0000478200000000 ]  - [  -0.0009684800000000,  0.0000000000000000, -0.0003448200000000 ]  - [  -0.0009679200000000,  0.0000000000000000,  0.0003434300000000 ]  - [   0.0004162900000000,  0.0000023700000000,  0.0000005400000000 ]  - [  -0.0002163500000000, -0.0001896100000000, -0.0001513600000000 ]  - [  -0.0002166200000000,  0.0001899000000000,  0.0001521100000000 ]  - [   0.0004162900000000, -0.0000023700000000,  0.0000005400000000 ]  - [  -0.0002163500000000,  0.0001896100000000, -0.0001513600000000 ]  - [  -0.0002166200000000, -0.0001899000000000,  0.0001521100000000 ]  - [   0.0001067100000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0001027400000000,  0.0000000000000000, -0.0000000000000000 ]  - [  -0.0001047400000000,  0.0000000000000000, -0.0000000000000000 ]  - [   0.0001350300000000,  0.0000015900000000, -0.0000000000000000 ]  - [  -0.0000681200000000, -0.0000307900000000, -0.0000000000000000 ]  - [  -0.0000681300000000,  0.0000323600000000, -0.0000000000000000 ]  - [   0.0001350300000000, -0.0000015900000000, -0.0000000000000000 ]  - [  -0.0000681200000000,  0.0000307900000000, -0.0000000000000000 ]  - [  -0.0000681300000000, -0.0000323600000000, -0.0000000000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000, -0.0000000000000000, -0.0425613100000000 ]  - [  -0.0000015600000000, -0.0000000000000000, -0.0007885700000000 ]  - [   0.0000015600000000, -0.0000000000000000, -0.0007885700000000 ]  - [   0.0000000000000000, -0.0000015600000000, -0.0007885700000000 ]  - [  -0.0000005400000000, -0.0000005400000000, -0.0001847800000000 ]  - [   0.0000005400000000, -0.0000005400000000, -0.0001847800000000 ]  - [   0.0000000000000000,  0.0000015600000000, -0.0007885700000000 ]  - [  -0.0000005400000000,  0.0000005400000000, -0.0001847800000000 ]  - [   0.0000005400000000,  0.0000005400000000, -0.0001847800000000 ]  - [   0.0000000000000000, -0.0000000000000000,  0.0023055200000000 ]  - [   0.0002186700000000, -0.0000000000000000,  0.0004019200000000 ]  - [  -0.0002186700000000, -0.0000000000000000,  0.0004019200000000 ]  - [   0.0000000000000000,  0.0002186700000000,  0.0004019200000000 ]  - [   0.0000655200000000,  0.0000655200000000,  0.0001006500000000 ]  - [  -0.0000655200000000,  0.0000655200000000,  0.0001006500000000 ]  - [   0.0000000000000000, -0.0002186700000000,  0.0004019200000000 ]  - [   0.0000655200000000, -0.0000655200000000,  0.0001006500000000 ]  - [  -0.0000655200000000, -0.0000655200000000,  0.0001006500000000 ]  - [   0.0000000000000000, -0.0000000000000000,  0.0022834300000000 ]  - [  -0.0002178700000000, -0.0000000000000000,  0.0004006600000000 ]  - [   0.0002178700000000, -0.0000000000000000,  0.0004006600000000 ]  - [   0.0000000000000000, -0.0002178700000000,  0.0004006600000000 ]  - [  -0.0000652800000000, -0.0000652800000000,  0.0001009100000000 ]  - [   0.0000652800000000, -0.0000652800000000,  0.0001009100000000 ]  - [   0.0000000000000000,  0.0002178700000000,  0.0004006600000000 ]  - [  -0.0000652800000000,  0.0000652800000000,  0.0001009100000000 ]  - [   0.0000652800000000,  0.0000652800000000,  0.0001009100000000 ]  - [   0.0000000000000000, -0.0043306900000000,  0.0016639000000000 ]  - [  -0.0001848900000000, -0.0002894300000000, -0.0001200500000000 ]  - [   0.0001848900000000, -0.0002894300000000, -0.0001200500000000 ]  - [   0.0000000000000000, -0.0000000000000000, -0.0000827300000000 ]  - [  -0.0000340100000000, -0.0000000000000000, -0.0000485800000000 ]  - [   0.0000340100000000, -0.0000000000000000, -0.0000485800000000 ]  - [   0.0000000000000000,  0.0043306900000000,  0.0016639000000000 ]  - [  -0.0001848900000000,  0.0002894300000000, -0.0001200500000000 ]  - [   0.0001848900000000,  0.0002894300000000, -0.0001200500000000 ]  - [   0.0000000000000000,  0.0043614200000000,  0.0016603000000000 ]  - [   0.0001847500000000,  0.0002910900000000, -0.0001217500000000 ]  - [  -0.0001847500000000,  0.0002910900000000, -0.0001217500000000 ]  - [   0.0000000000000000, -0.0000000000000000, -0.0000831600000000 ]  - [   0.0000342000000000, -0.0000000000000000, -0.0000490100000000 ]  - [  -0.0000342000000000, -0.0000000000000000, -0.0000490100000000 ]  - [   0.0000000000000000, -0.0043614200000000,  0.0016603000000000 ]  - [   0.0001847500000000, -0.0002910900000000, -0.0001217500000000 ]  - [  -0.0001847500000000, -0.0002910900000000, -0.0001217500000000 ]  - [   0.0000000000000000, -0.0000006400000000,  0.0004494200000000 ]  - [   0.0000001000000000,  0.0000001400000000,  0.0002256100000000 ]  - [  -0.0000001000000000,  0.0000001400000000,  0.0002256100000000 ]  - [   0.0000000000000000, -0.0000000000000000,  0.0001607300000000 ]  - [   0.0000000800000000, -0.0000000000000000,  0.0000947100000000 ]  - [  -0.0000000800000000, -0.0000000000000000,  0.0000947100000000 ]  - [   0.0000000000000000,  0.0000006400000000,  0.0004494200000000 ]  - [   0.0000001000000000, -0.0000001400000000,  0.0002256100000000 ]  - [  -0.0000001000000000, -0.0000001400000000,  0.0002256100000000 ]  - [  -0.0043306900000000, -0.0000000000000000,  0.0016639000000000 ]  - [   0.0000000000000000, -0.0000000000000000, -0.0000827300000000 ]  - [   0.0043306900000000, -0.0000000000000000,  0.0016639000000000 ]  - [  -0.0002894300000000, -0.0001848900000000, -0.0001200500000000 ]  - [   0.0000000000000000, -0.0000340100000000, -0.0000485800000000 ]  - [   0.0002894300000000, -0.0001848900000000, -0.0001200500000000 ]  - [  -0.0002894300000000,  0.0001848900000000, -0.0001200500000000 ]  - [   0.0000000000000000,  0.0000340100000000, -0.0000485800000000 ]  - [   0.0002894300000000,  0.0001848900000000, -0.0001200500000000 ]  - [   0.0043614200000000, -0.0000000000000000,  0.0016603000000000 ]  - [   0.0000000000000000, -0.0000000000000000, -0.0000831600000000 ]  - [  -0.0043614200000000, -0.0000000000000000,  0.0016603000000000 ]  - [   0.0002910900000000,  0.0001847500000000, -0.0001217500000000 ]  - [   0.0000000000000000,  0.0000342000000000, -0.0000490100000000 ]  - [  -0.0002910900000000,  0.0001847500000000, -0.0001217500000000 ]  - [   0.0002910900000000, -0.0001847500000000, -0.0001217500000000 ]  - [   0.0000000000000000, -0.0000342000000000, -0.0000490100000000 ]  - [  -0.0002910900000000, -0.0001847500000000, -0.0001217500000000 ]  - [  -0.0000006400000000, -0.0000000000000000,  0.0004494200000000 ]  - [   0.0000000000000000, -0.0000000000000000,  0.0001607300000000 ]  - [   0.0000006400000000, -0.0000000000000000,  0.0004494200000000 ]  - [   0.0000001400000000,  0.0000001000000000,  0.0002256100000000 ]  - [   0.0000000000000000,  0.0000000800000000,  0.0000947100000000 ]  - [  -0.0000001400000000,  0.0000001000000000,  0.0002256100000000 ]  - [   0.0000001400000000, -0.0000001000000000,  0.0002256100000000 ]  - [   0.0000000000000000, -0.0000000800000000,  0.0000947100000000 ]  - [  -0.0000001400000000, -0.0000001000000000,  0.0002256100000000 ]  - [   0.0000052200000000,  0.0000052200000000,  0.0017976000000000 ]  - [   0.0000000000000000, -0.0000003900000000,  0.0002494400000000 ]  - [  -0.0000052200000000,  0.0000052200000000,  0.0017976000000000 ]  - [  -0.0000003900000000, -0.0000000000000000,  0.0002494400000000 ]  - [   0.0000000000000000, -0.0000000000000000,  0.0001122900000000 ]  - [   0.0000003900000000, -0.0000000000000000,  0.0002494400000000 ]  - [   0.0000052200000000, -0.0000052200000000,  0.0017976000000000 ]  - [   0.0000000000000000,  0.0000003900000000,  0.0002494400000000 ]  - [  -0.0000052200000000, -0.0000052200000000,  0.0017976000000000 ]  - [  -0.0002945400000000, -0.0002945400000000, -0.0005052400000000 ]  - [   0.0000000000000000, -0.0000684700000000, -0.0001222500000000 ]  - [   0.0002945400000000, -0.0002945400000000, -0.0005052400000000 ]  - [  -0.0000684700000000, -0.0000000000000000, -0.0001222500000000 ]  - [   0.0000000000000000, -0.0000000000000000, -0.0000552800000000 ]  - [   0.0000684700000000, -0.0000000000000000, -0.0001222500000000 ]  - [  -0.0002945400000000,  0.0002945400000000, -0.0005052400000000 ]  - [   0.0000000000000000,  0.0000684700000000, -0.0001222500000000 ]  - [   0.0002945400000000,  0.0002945400000000, -0.0005052400000000 ]  - [   0.0002941400000000,  0.0002941400000000, -0.0005038200000000 ]  - [   0.0000000000000000,  0.0000678000000000, -0.0001224100000000 ]  - [  -0.0002941400000000,  0.0002941400000000, -0.0005038200000000 ]  - [   0.0000678000000000, -0.0000000000000000, -0.0001224100000000 ]  - [   0.0000000000000000, -0.0000000000000000, -0.0000555600000000 ]  - [  -0.0000678000000000, -0.0000000000000000, -0.0001224100000000 ]  - [   0.0002941400000000, -0.0002941400000000, -0.0005038200000000 ]  - [   0.0000000000000000, -0.0000678000000000, -0.0001224100000000 ]  - [  -0.0002941400000000, -0.0002941400000000, -0.0005038200000000 ]  - [   0.0000000000000000, -0.0000000000000000,  0.0100560400000000 ]  - [   0.0013095600000000, -0.0000000000000000,  0.0002803600000000 ]  - [  -0.0013095600000000, -0.0000000000000000,  0.0002803600000000 ]  - [   0.0000000000000000,  0.0013095600000000,  0.0002803600000000 ]  - [   0.0001285500000000,  0.0001285500000000,  0.0001223000000000 ]  - [  -0.0001285500000000,  0.0001285500000000,  0.0001223000000000 ]  - [   0.0000000000000000, -0.0013095600000000,  0.0002803600000000 ]  - [   0.0001285500000000, -0.0001285500000000,  0.0001223000000000 ]  - [  -0.0001285500000000, -0.0001285500000000,  0.0001223000000000 ]  - [   0.0000000000000000, -0.0000000000000000,  0.0108735100000000 ]  - [  -0.0013167700000000, -0.0000000000000000,  0.0002835100000000 ]  - [   0.0013167700000000, -0.0000000000000000,  0.0002835100000000 ]  - [   0.0000000000000000, -0.0013167700000000,  0.0002835100000000 ]  - [  -0.0001287400000000, -0.0001287400000000,  0.0001237200000000 ]  - [   0.0001287400000000, -0.0001287400000000,  0.0001237200000000 ]  - [   0.0000000000000000,  0.0013167700000000,  0.0002835100000000 ]  - [  -0.0001287400000000,  0.0001287400000000,  0.0001237200000000 ]  - [   0.0001287400000000,  0.0001287400000000,  0.0001237200000000 ]  - [   0.0000000000000000, -0.0000000000000000, -0.0014847600000000 ]  - [   0.0000002200000000, -0.0000000000000000, -0.0005027900000000 ]  - [  -0.0000002200000000, -0.0000000000000000, -0.0005027900000000 ]  - [   0.0000000000000000,  0.0000002200000000, -0.0005027900000000 ]  - [  -0.0000002900000000, -0.0000002900000000, -0.0002354400000000 ]  - [   0.0000002900000000, -0.0000002900000000, -0.0002354400000000 ]  - [   0.0000000000000000, -0.0000002200000000, -0.0005027900000000 ]  - [  -0.0000002900000000,  0.0000002900000000, -0.0002354400000000 ]  - [   0.0000002900000000,  0.0000002900000000, -0.0002354400000000 ]- atom:   82  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0004324100000000, -0.0014788300000000, -0.0000000000000000 ]  - [  -0.0004144300000000,  0.0014710200000000,  0.0000000000000000 ]  - [  -0.0003817000000000,  0.0000005300000000,  0.0000000000000000 ]  - [  -0.0004324100000000,  0.0014788300000000,  0.0000000000000000 ]  - [  -0.0004144300000000, -0.0014710200000000,  0.0000000000000000 ]  - [  -0.0003817000000000, -0.0000005300000000,  0.0000000000000000 ]  - [   0.0000876100000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000882100000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001789800000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000824100000000, -0.0001110000000000,  0.0002920600000000 ]  - [   0.0000833600000000,  0.0001113800000000, -0.0002952600000000 ]  - [  -0.0001760600000000,  0.0000001400000000, -0.0000006000000000 ]  - [   0.0000824100000000,  0.0001110000000000,  0.0002920600000000 ]  - [   0.0000833600000000, -0.0001113800000000, -0.0002952600000000 ]  - [  -0.0001760600000000, -0.0000001400000000, -0.0000006000000000 ]  - [   0.0000483200000000, -0.0000000000000000,  0.0000674300000000 ]  - [   0.0000486400000000, -0.0000000000000000, -0.0000679100000000 ]  - [  -0.0000981000000000, -0.0000000000000000, -0.0000017400000000 ]  - [   0.0000824100000000, -0.0001110000000000, -0.0002920600000000 ]  - [   0.0000833600000000,  0.0001113800000000,  0.0002952600000000 ]  - [  -0.0001760600000000,  0.0000001400000000,  0.0000006000000000 ]  - [   0.0000824100000000,  0.0001110000000000, -0.0002920600000000 ]  - [   0.0000833600000000, -0.0001113800000000,  0.0002952600000000 ]  - [  -0.0001760600000000, -0.0000001400000000,  0.0000006000000000 ]  - [   0.0000483200000000, -0.0000000000000000, -0.0000674300000000 ]  - [   0.0000486400000000, -0.0000000000000000,  0.0000679100000000 ]  - [  -0.0000981000000000, -0.0000000000000000,  0.0000017400000000 ]  - [  -0.0004324100000000, -0.0000000000000000, -0.0014788300000000 ]  - [  -0.0004144300000000, -0.0000000000000000,  0.0014710200000000 ]  - [  -0.0003817000000000, -0.0000000000000000,  0.0000005300000000 ]  - [   0.0000824100000000,  0.0002920600000000, -0.0001110000000000 ]  - [   0.0000833600000000, -0.0002952600000000,  0.0001113800000000 ]  - [  -0.0001760600000000, -0.0000006000000000,  0.0000001400000000 ]  - [   0.0000824100000000, -0.0002920600000000, -0.0001110000000000 ]  - [   0.0000833600000000,  0.0002952600000000,  0.0001113800000000 ]  - [  -0.0001760600000000,  0.0000006000000000,  0.0000001400000000 ]  - [  -0.0004324100000000, -0.0000000000000000,  0.0014788300000000 ]  - [  -0.0004144300000000, -0.0000000000000000, -0.0014710200000000 ]  - [  -0.0003817000000000, -0.0000000000000000, -0.0000005300000000 ]  - [   0.0000824100000000,  0.0002920600000000,  0.0001110000000000 ]  - [   0.0000833600000000, -0.0002952600000000, -0.0001113800000000 ]  - [  -0.0001760600000000, -0.0000006000000000, -0.0000001400000000 ]  - [   0.0000824100000000, -0.0002920600000000,  0.0001110000000000 ]  - [   0.0000833600000000,  0.0002952600000000, -0.0001113800000000 ]  - [  -0.0001760600000000,  0.0000006000000000, -0.0000001400000000 ]  - [   0.0000876100000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000882100000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001789800000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000483200000000,  0.0000674300000000,  0.0000000000000000 ]  - [   0.0000486400000000, -0.0000679100000000,  0.0000000000000000 ]  - [  -0.0000981000000000, -0.0000017400000000,  0.0000000000000000 ]  - [   0.0000483200000000, -0.0000674300000000,  0.0000000000000000 ]  - [   0.0000486400000000,  0.0000679100000000,  0.0000000000000000 ]  - [  -0.0000981000000000,  0.0000017400000000,  0.0000000000000000 ]  - [   0.0017967000000000, -0.0000030200000000, -0.0000030200000000 ]  - [  -0.0005041700000000,  0.0001674000000000,  0.0001674000000000 ]  - [  -0.0005038200000000, -0.0001664500000000, -0.0001664500000000 ]  - [   0.0017967000000000,  0.0000030200000000, -0.0000030200000000 ]  - [  -0.0005041700000000, -0.0001674000000000,  0.0001674000000000 ]  - [  -0.0005038200000000,  0.0001664500000000, -0.0001664500000000 ]  - [   0.0002495500000000, -0.0000000000000000, -0.0000000600000000 ]  - [  -0.0001210700000000, -0.0000000000000000,  0.0000390100000000 ]  - [  -0.0001237300000000, -0.0000000000000000, -0.0000387800000000 ]  - [   0.0017967000000000, -0.0000030200000000,  0.0000030200000000 ]  - [  -0.0005041700000000,  0.0001674000000000, -0.0001674000000000 ]  - [  -0.0005038200000000, -0.0001664500000000,  0.0001664500000000 ]  - [   0.0017967000000000,  0.0000030200000000,  0.0000030200000000 ]  - [  -0.0005041700000000, -0.0001674000000000, -0.0001674000000000 ]  - [  -0.0005038200000000,  0.0001664500000000,  0.0001664500000000 ]  - [   0.0002495500000000, -0.0000000000000000,  0.0000000600000000 ]  - [  -0.0001210700000000, -0.0000000000000000, -0.0000390100000000 ]  - [  -0.0001237300000000, -0.0000000000000000,  0.0000387800000000 ]  - [   0.0002495500000000, -0.0000000600000000,  0.0000000000000000 ]  - [  -0.0001210700000000,  0.0000390100000000,  0.0000000000000000 ]  - [  -0.0001237300000000, -0.0000387800000000, -0.0000000000000000 ]  - [   0.0002495500000000,  0.0000000600000000, -0.0000000000000000 ]  - [  -0.0001210700000000, -0.0000390100000000,  0.0000000000000000 ]  - [  -0.0001237300000000,  0.0000387800000000, -0.0000000000000000 ]  - [   0.0001137200000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0000559200000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000555500000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0030682100000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0010308700000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0010270000000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004989400000000, -0.0000008900000000,  0.0000000000000000 ]  - [   0.0002678600000000,  0.0002041400000000,  0.0000000000000000 ]  - [   0.0002681700000000, -0.0002028900000000,  0.0000000000000000 ]  - [  -0.0004989400000000,  0.0000008900000000,  0.0000000000000000 ]  - [   0.0002678600000000, -0.0002041400000000,  0.0000000000000000 ]  - [   0.0002681700000000,  0.0002028900000000,  0.0000000000000000 ]  - [  -0.0004989400000000, -0.0000000000000000, -0.0000008900000000 ]  - [   0.0002678600000000, -0.0000000000000000,  0.0002041400000000 ]  - [   0.0002681700000000, -0.0000000000000000, -0.0002028900000000 ]  - [  -0.0002146900000000, -0.0000002600000000, -0.0000002600000000 ]  - [   0.0001099100000000,  0.0000635500000000,  0.0000635500000000 ]  - [   0.0001102800000000, -0.0000630500000000, -0.0000630500000000 ]  - [  -0.0002146900000000,  0.0000002600000000, -0.0000002600000000 ]  - [   0.0001099100000000, -0.0000635500000000,  0.0000635500000000 ]  - [   0.0001102800000000,  0.0000630500000000, -0.0000630500000000 ]  - [  -0.0004989400000000, -0.0000000000000000,  0.0000008900000000 ]  - [   0.0002678600000000, -0.0000000000000000, -0.0002041400000000 ]  - [   0.0002681700000000, -0.0000000000000000,  0.0002028900000000 ]  - [  -0.0002146900000000, -0.0000002600000000,  0.0000002600000000 ]  - [   0.0001099100000000,  0.0000635500000000, -0.0000635500000000 ]  - [   0.0001102800000000, -0.0000630500000000,  0.0000630500000000 ]  - [  -0.0002146900000000,  0.0000002600000000,  0.0000002600000000 ]  - [   0.0001099100000000, -0.0000635500000000, -0.0000635500000000 ]  - [   0.0001102800000000,  0.0000630500000000,  0.0000630500000000 ]  - [   0.0000147900000000,  0.0011611100000000,  0.0011611100000000 ]  - [   0.0000086800000000, -0.0011640200000000, -0.0011640200000000 ]  - [   0.0006380000000000, -0.0000007000000000, -0.0000007000000000 ]  - [   0.0000147900000000, -0.0011611100000000,  0.0011611100000000 ]  - [   0.0000086800000000,  0.0011640200000000, -0.0011640200000000 ]  - [   0.0006380000000000,  0.0000007000000000, -0.0000007000000000 ]  - [  -0.0001149400000000, -0.0000000000000000,  0.0000521700000000 ]  - [  -0.0001160200000000, -0.0000000000000000, -0.0000517900000000 ]  - [   0.0002371000000000, -0.0000000000000000, -0.0000006400000000 ]  - [   0.0000147900000000,  0.0011611100000000, -0.0011611100000000 ]  - [   0.0000086800000000, -0.0011640200000000,  0.0011640200000000 ]  - [   0.0006380000000000, -0.0000007000000000,  0.0000007000000000 ]  - [   0.0000147900000000, -0.0011611100000000, -0.0011611100000000 ]  - [   0.0000086800000000,  0.0011640200000000,  0.0011640200000000 ]  - [   0.0006380000000000,  0.0000007000000000,  0.0000007000000000 ]  - [  -0.0001149400000000, -0.0000000000000000, -0.0000521700000000 ]  - [  -0.0001160200000000, -0.0000000000000000,  0.0000517900000000 ]  - [   0.0002371000000000, -0.0000000000000000,  0.0000006400000000 ]  - [  -0.0001149400000000,  0.0000521700000000,  0.0000000000000000 ]  - [  -0.0001160200000000, -0.0000517900000000,  0.0000000000000000 ]  - [   0.0002371000000000, -0.0000006400000000,  0.0000000000000000 ]  - [  -0.0001149400000000, -0.0000521700000000,  0.0000000000000000 ]  - [  -0.0001160200000000,  0.0000517900000000,  0.0000000000000000 ]  - [   0.0002371000000000,  0.0000006400000000,  0.0000000000000000 ]  - [  -0.0000704300000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000699500000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001411900000000, -0.0000000000000000, -0.0000000000000000 ]- atom:  109  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0010108400000000, -0.0000000000000000, -0.0000230300000000 ]  - [  -0.0009698900000000, -0.0000000000000000, -0.0013203800000000 ]  - [  -0.0009656600000000, -0.0000000000000000,  0.0013069400000000 ]  - [   0.0004169100000000,  0.0000009400000000,  0.0000036200000000 ]  - [  -0.0002156200000000, -0.0001903000000000, -0.0001290200000000 ]  - [  -0.0002172600000000,  0.0001886400000000,  0.0001276300000000 ]  - [   0.0004169100000000, -0.0000009400000000,  0.0000036200000000 ]  - [  -0.0002156200000000,  0.0001903000000000, -0.0001290200000000 ]  - [  -0.0002172600000000, -0.0001886400000000,  0.0001276300000000 ]  - [   0.0001063600000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001020300000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001036900000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001345500000000,  0.0000002700000000,  0.0000000000000000 ]  - [  -0.0000668400000000, -0.0000318500000000,  0.0000000000000000 ]  - [  -0.0000678100000000,  0.0000317200000000,  0.0000000000000000 ]  - [   0.0001345500000000, -0.0000002700000000,  0.0000000000000000 ]  - [  -0.0000668400000000,  0.0000318500000000,  0.0000000000000000 ]  - [  -0.0000678100000000, -0.0000317200000000,  0.0000000000000000 ]  - [   0.0010108400000000, -0.0000000000000000,  0.0000230300000000 ]  - [  -0.0009698900000000, -0.0000000000000000,  0.0013203800000000 ]  - [  -0.0009656600000000, -0.0000000000000000, -0.0013069400000000 ]  - [   0.0004169100000000,  0.0000009400000000, -0.0000036200000000 ]  - [  -0.0002156200000000, -0.0001903000000000,  0.0001290200000000 ]  - [  -0.0002172600000000,  0.0001886400000000, -0.0001276300000000 ]  - [   0.0004169100000000, -0.0000009400000000, -0.0000036200000000 ]  - [  -0.0002156200000000,  0.0001903000000000,  0.0001290200000000 ]  - [  -0.0002172600000000, -0.0001886400000000, -0.0001276300000000 ]  - [   0.0010108400000000, -0.0000230300000000,  0.0000000000000000 ]  - [  -0.0009698900000000, -0.0013203800000000,  0.0000000000000000 ]  - [  -0.0009656600000000,  0.0013069400000000,  0.0000000000000000 ]  - [   0.0001063600000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001020300000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001036900000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0010108400000000,  0.0000230300000000,  0.0000000000000000 ]  - [  -0.0009698900000000,  0.0013203800000000,  0.0000000000000000 ]  - [  -0.0009656600000000, -0.0013069400000000,  0.0000000000000000 ]  - [   0.0004169100000000,  0.0000036200000000,  0.0000009400000000 ]  - [  -0.0002156200000000, -0.0001290200000000, -0.0001903000000000 ]  - [  -0.0002172600000000,  0.0001276300000000,  0.0001886400000000 ]  - [   0.0001345500000000, -0.0000000000000000,  0.0000002700000000 ]  - [  -0.0000668400000000, -0.0000000000000000, -0.0000318500000000 ]  - [  -0.0000678100000000, -0.0000000000000000,  0.0000317200000000 ]  - [   0.0004169100000000, -0.0000036200000000,  0.0000009400000000 ]  - [  -0.0002156200000000,  0.0001290200000000, -0.0001903000000000 ]  - [  -0.0002172600000000, -0.0001276300000000,  0.0001886400000000 ]  - [   0.0004169100000000,  0.0000036200000000, -0.0000009400000000 ]  - [  -0.0002156200000000, -0.0001290200000000,  0.0001903000000000 ]  - [  -0.0002172600000000,  0.0001276300000000, -0.0001886400000000 ]  - [   0.0001345500000000, -0.0000000000000000, -0.0000002700000000 ]  - [  -0.0000668400000000, -0.0000000000000000,  0.0000318500000000 ]  - [  -0.0000678100000000, -0.0000000000000000, -0.0000317200000000 ]  - [   0.0004169100000000, -0.0000036200000000, -0.0000009400000000 ]  - [  -0.0002156200000000,  0.0001290200000000,  0.0001903000000000 ]  - [  -0.0002172600000000, -0.0001276300000000, -0.0001886400000000 ]  - [   0.0108611100000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0014849400000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0100704000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0002864000000000, -0.0003447100000000,  0.0000000000000000 ]  - [  -0.0005020300000000, -0.0000012800000000,  0.0000000000000000 ]  - [   0.0002776900000000,  0.0003439900000000,  0.0000000000000000 ]  - [   0.0002864000000000,  0.0003447100000000,  0.0000000000000000 ]  - [  -0.0005020300000000,  0.0000012800000000,  0.0000000000000000 ]  - [   0.0002776900000000, -0.0003439900000000,  0.0000000000000000 ]  - [   0.0002864000000000, -0.0000000000000000, -0.0003447100000000 ]  - [  -0.0005020300000000, -0.0000000000000000, -0.0000012800000000 ]  - [   0.0002776900000000, -0.0000000000000000,  0.0003439900000000 ]  - [   0.0001237000000000, -0.0001523700000000, -0.0001523700000000 ]  - [  -0.0002353400000000, -0.0000004100000000, -0.0000004100000000 ]  - [   0.0001231500000000,  0.0001521400000000,  0.0001521400000000 ]  - [   0.0001237000000000,  0.0001523700000000, -0.0001523700000000 ]  - [  -0.0002353400000000,  0.0000004100000000, -0.0000004100000000 ]  - [   0.0001231500000000, -0.0001521400000000,  0.0001521400000000 ]  - [   0.0002864000000000, -0.0000000000000000,  0.0003447100000000 ]  - [  -0.0005020300000000, -0.0000000000000000,  0.0000012800000000 ]  - [   0.0002776900000000, -0.0000000000000000, -0.0003439900000000 ]  - [   0.0001237000000000, -0.0001523700000000,  0.0001523700000000 ]  - [  -0.0002353400000000, -0.0000004100000000,  0.0000004100000000 ]  - [   0.0001231500000000,  0.0001521400000000, -0.0001521400000000 ]  - [   0.0001237000000000,  0.0001523700000000,  0.0001523700000000 ]  - [  -0.0002353400000000,  0.0000004100000000,  0.0000004100000000 ]  - [   0.0001231500000000, -0.0001521400000000, -0.0001521400000000 ]  - [   0.0000070400000000,  0.0011648200000000,  0.0011648200000000 ]  - [   0.0006382500000000,  0.0000018300000000,  0.0000018300000000 ]  - [   0.0000170000000000, -0.0011601700000000, -0.0011601700000000 ]  - [  -0.0001167300000000, -0.0000000000000000,  0.0000515100000000 ]  - [   0.0002371600000000, -0.0000000000000000,  0.0000004300000000 ]  - [  -0.0001136600000000, -0.0000000000000000, -0.0000521000000000 ]  - [   0.0000070400000000, -0.0011648200000000,  0.0011648200000000 ]  - [   0.0006382500000000, -0.0000018300000000,  0.0000018300000000 ]  - [   0.0000170000000000,  0.0011601700000000, -0.0011601700000000 ]  - [  -0.0001167300000000,  0.0000515100000000,  0.0000000000000000 ]  - [   0.0002371600000000,  0.0000004300000000,  0.0000000000000000 ]  - [  -0.0001136600000000, -0.0000521000000000,  0.0000000000000000 ]  - [  -0.0000710400000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001422000000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000694700000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001167300000000, -0.0000515100000000,  0.0000000000000000 ]  - [   0.0002371600000000, -0.0000004300000000,  0.0000000000000000 ]  - [  -0.0001136600000000,  0.0000521000000000,  0.0000000000000000 ]  - [   0.0000070400000000,  0.0011648200000000, -0.0011648200000000 ]  - [   0.0006382500000000,  0.0000018300000000, -0.0000018300000000 ]  - [   0.0000170000000000, -0.0011601700000000,  0.0011601700000000 ]  - [  -0.0001167300000000, -0.0000000000000000, -0.0000515100000000 ]  - [   0.0002371600000000, -0.0000000000000000, -0.0000004300000000 ]  - [  -0.0001136600000000, -0.0000000000000000,  0.0000521000000000 ]  - [   0.0000070400000000, -0.0011648200000000, -0.0011648200000000 ]  - [   0.0006382500000000, -0.0000018300000000, -0.0000018300000000 ]  - [   0.0000170000000000,  0.0011601700000000,  0.0011601700000000 ]  - [  -0.0375971700000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0084200400000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0083523700000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001198600000000, -0.0000184900000000,  0.0000000000000000 ]  - [   0.0003559300000000,  0.0006283200000000,  0.0000000000000000 ]  - [   0.0003602800000000, -0.0006219500000000,  0.0000000000000000 ]  - [  -0.0001198600000000,  0.0000184900000000,  0.0000000000000000 ]  - [   0.0003559300000000, -0.0006283200000000,  0.0000000000000000 ]  - [   0.0003602800000000,  0.0006219500000000,  0.0000000000000000 ]  - [  -0.0001198600000000, -0.0000000000000000, -0.0000184900000000 ]  - [   0.0003559300000000, -0.0000000000000000,  0.0006283200000000 ]  - [   0.0003602800000000, -0.0000000000000000, -0.0006219500000000 ]  - [  -0.0003927400000000, -0.0000007500000000, -0.0000007500000000 ]  - [   0.0002007800000000,  0.0001448600000000,  0.0001448600000000 ]  - [   0.0002035200000000, -0.0001438000000000, -0.0001438000000000 ]  - [  -0.0003927400000000,  0.0000007500000000, -0.0000007500000000 ]  - [   0.0002007800000000, -0.0001448600000000,  0.0001448600000000 ]  - [   0.0002035200000000,  0.0001438000000000, -0.0001438000000000 ]  - [  -0.0001198600000000, -0.0000000000000000,  0.0000184900000000 ]  - [   0.0003559300000000, -0.0000000000000000, -0.0006283200000000 ]  - [   0.0003602800000000, -0.0000000000000000,  0.0006219500000000 ]  - [  -0.0003927400000000, -0.0000007500000000,  0.0000007500000000 ]  - [   0.0002007800000000,  0.0001448600000000, -0.0001448600000000 ]  - [   0.0002035200000000, -0.0001438000000000,  0.0001438000000000 ]  - [  -0.0003927400000000,  0.0000007500000000,  0.0000007500000000 ]  - [   0.0002007800000000, -0.0001448600000000, -0.0001448600000000 ]  - [   0.0002035200000000,  0.0001438000000000,  0.0001438000000000 ]