# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/426d241f-e935-4225-b697-cc4b360d4b0d/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 RbI / Pm-3m (221) / materials id 23302](https://mdr.nims.go.jp/datasets/069ac352-8cb8-42ef-8cde-2e3cb6565f98)

## 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:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     4.370051310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.370051310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.370051310000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: I  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.228830265153111,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.228830265153111,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.228830265153111 ] # c*unit_cell:  lattice:  - [     4.370051310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.370051310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.370051310000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 2supercell:  lattice:  - [    17.480205240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.480205240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.480205240000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: I  # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 70    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 71    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 72    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 73    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 74    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 75    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 76    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 77    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 78    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 79    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 80    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 82    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 83    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 84    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 85    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 86    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 87    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 88    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 89    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 90    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 91    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 92    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 93    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 94    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 95    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 97    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 98    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 99    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 100    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 101    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 102    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 103    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 104    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 105    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 106    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 107    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 108    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 109    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 110    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 111    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 112    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 113    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 114    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 115    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 116    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 117    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 118    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 119    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 120    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 121    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 122    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 123    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 124    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 125    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 126    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 127    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 128    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 65born_effective_charge:- # 1 (Rb)  - [  1.272927730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.272927730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.272927730000000 ]- # 2 (I)  - [ -1.272927730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.272927730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.272927730000000 ]dielectric_constant:  - [  3.401785360000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.401785360000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.401785360000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0113966800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022645500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003545000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022405400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009213000000000, -0.0000027300000000,  0.0000000000000000 ]  - [   0.0002579300000000,  0.0003102500000000,  0.0000000000000000 ]  - [   0.0002198000000000,  0.0000001500000000,  0.0000000000000000 ]  - [   0.0002581200000000, -0.0003096800000000,  0.0000000000000000 ]  - [  -0.0002367000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000516500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001306500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000517700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009213000000000,  0.0000027300000000,  0.0000000000000000 ]  - [   0.0002579300000000, -0.0003102500000000,  0.0000000000000000 ]  - [   0.0002198000000000, -0.0000001500000000,  0.0000000000000000 ]  - [   0.0002581200000000,  0.0003096800000000,  0.0000000000000000 ]  - [  -0.0009213000000000,  0.0000000000000000, -0.0000027300000000 ]  - [   0.0002579300000000,  0.0000000000000000,  0.0003102500000000 ]  - [   0.0002198000000000,  0.0000000000000000,  0.0000001500000000 ]  - [   0.0002581200000000,  0.0000000000000000, -0.0003096800000000 ]  - [  -0.0004892300000000,  0.0000000500000000,  0.0000000500000000 ]  - [   0.0001611000000000,  0.0001775400000000,  0.0001775400000000 ]  - [   0.0001660300000000,  0.0000001000000000,  0.0000001000000000 ]  - [   0.0001614200000000, -0.0001777200000000, -0.0001777200000000 ]  - [  -0.0001617300000000,  0.0000000000000000, -0.0000000200000000 ]  - [   0.0000286400000000,  0.0000000000000000,  0.0000470100000000 ]  - [   0.0001048300000000,  0.0000000000000000,  0.0000000200000000 ]  - [   0.0000287200000000,  0.0000000000000000, -0.0000470100000000 ]  - [  -0.0004892300000000, -0.0000000500000000,  0.0000000500000000 ]  - [   0.0001611000000000, -0.0001775400000000,  0.0001775400000000 ]  - [   0.0001660300000000, -0.0000001000000000,  0.0000001000000000 ]  - [   0.0001614200000000,  0.0001777200000000, -0.0001777200000000 ]  - [  -0.0002367000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000516500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001306500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000517700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001617300000000, -0.0000000200000000,  0.0000000000000000 ]  - [   0.0000286400000000,  0.0000470100000000,  0.0000000000000000 ]  - [   0.0001048300000000,  0.0000000200000000,  0.0000000000000000 ]  - [   0.0000287200000000, -0.0000470100000000,  0.0000000000000000 ]  - [  -0.0000937000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000073500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000805800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000074000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001617300000000,  0.0000000200000000,  0.0000000000000000 ]  - [   0.0000286400000000, -0.0000470100000000,  0.0000000000000000 ]  - [   0.0001048300000000, -0.0000000200000000,  0.0000000000000000 ]  - [   0.0000287200000000,  0.0000470100000000,  0.0000000000000000 ]  - [  -0.0009213000000000,  0.0000000000000000,  0.0000027300000000 ]  - [   0.0002579300000000,  0.0000000000000000, -0.0003102500000000 ]  - [   0.0002198000000000,  0.0000000000000000, -0.0000001500000000 ]  - [   0.0002581200000000,  0.0000000000000000,  0.0003096800000000 ]  - [  -0.0004892300000000,  0.0000000500000000, -0.0000000500000000 ]  - [   0.0001611000000000,  0.0001775400000000, -0.0001775400000000 ]  - [   0.0001660300000000,  0.0000001000000000, -0.0000001000000000 ]  - [   0.0001614200000000, -0.0001777200000000,  0.0001777200000000 ]  - [  -0.0001617300000000,  0.0000000000000000,  0.0000000200000000 ]  - [   0.0000286400000000,  0.0000000000000000, -0.0000470100000000 ]  - [   0.0001048300000000,  0.0000000000000000, -0.0000000200000000 ]  - [   0.0000287200000000,  0.0000000000000000,  0.0000470100000000 ]  - [  -0.0004892300000000, -0.0000000500000000, -0.0000000500000000 ]  - [   0.0001611000000000, -0.0001775400000000, -0.0001775400000000 ]  - [   0.0001660300000000, -0.0000001000000000, -0.0000001000000000 ]  - [   0.0001614200000000,  0.0001777200000000,  0.0001777200000000 ]  - [   0.0012534800000000,  0.0005136800000000,  0.0005136800000000 ]  - [  -0.0003358500000000, -0.0000790900000000, -0.0000790900000000 ]  - [  -0.0003356500000000,  0.0000782400000000,  0.0000782400000000 ]  - [   0.0012280400000000, -0.0004850900000000, -0.0004850900000000 ]  - [   0.0001125800000000, -0.0001778700000000, -0.0000164900000000 ]  - [  -0.0001095300000000, -0.0000510200000000, -0.0000192700000000 ]  - [  -0.0001096600000000,  0.0000509100000000,  0.0000192500000000 ]  - [   0.0001125400000000,  0.0001778200000000,  0.0000165600000000 ]  - [   0.0001125800000000,  0.0001778700000000, -0.0000164900000000 ]  - [  -0.0001095300000000,  0.0000510200000000, -0.0000192700000000 ]  - [  -0.0001096600000000, -0.0000509100000000,  0.0000192500000000 ]  - [   0.0001125400000000, -0.0001778200000000,  0.0000165600000000 ]  - [   0.0012534800000000, -0.0005136800000000,  0.0005136800000000 ]  - [  -0.0003358500000000,  0.0000790900000000, -0.0000790900000000 ]  - [  -0.0003356500000000, -0.0000782400000000,  0.0000782400000000 ]  - [   0.0012280400000000,  0.0004850900000000, -0.0004850900000000 ]  - [   0.0001125800000000, -0.0000164900000000, -0.0001778700000000 ]  - [  -0.0001095300000000, -0.0000192700000000, -0.0000510200000000 ]  - [  -0.0001096600000000,  0.0000192500000000,  0.0000509100000000 ]  - [   0.0001125400000000,  0.0000165600000000,  0.0001778200000000 ]  - [   0.0000631800000000, -0.0000275700000000, -0.0000275700000000 ]  - [  -0.0000636200000000, -0.0000227100000000, -0.0000227100000000 ]  - [  -0.0000637200000000,  0.0000227400000000,  0.0000227400000000 ]  - [   0.0000631600000000,  0.0000275800000000,  0.0000275800000000 ]  - [   0.0000631800000000,  0.0000275700000000, -0.0000275700000000 ]  - [  -0.0000636200000000,  0.0000227100000000, -0.0000227100000000 ]  - [  -0.0000637200000000, -0.0000227400000000,  0.0000227400000000 ]  - [   0.0000631600000000, -0.0000275800000000,  0.0000275800000000 ]  - [   0.0001125800000000,  0.0000164900000000, -0.0001778700000000 ]  - [  -0.0001095300000000,  0.0000192700000000, -0.0000510200000000 ]  - [  -0.0001096600000000, -0.0000192500000000,  0.0000509100000000 ]  - [   0.0001125400000000, -0.0000165600000000,  0.0001778200000000 ]  - [   0.0001125800000000, -0.0000164900000000,  0.0001778700000000 ]  - [  -0.0001095300000000, -0.0000192700000000,  0.0000510200000000 ]  - [  -0.0001096600000000,  0.0000192500000000, -0.0000509100000000 ]  - [   0.0001125400000000,  0.0000165600000000, -0.0001778200000000 ]  - [   0.0000631800000000, -0.0000275700000000,  0.0000275700000000 ]  - [  -0.0000636200000000, -0.0000227100000000,  0.0000227100000000 ]  - [  -0.0000637200000000,  0.0000227400000000, -0.0000227400000000 ]  - [   0.0000631600000000,  0.0000275800000000, -0.0000275800000000 ]  - [   0.0000631800000000,  0.0000275700000000,  0.0000275700000000 ]  - [  -0.0000636200000000,  0.0000227100000000,  0.0000227100000000 ]  - [  -0.0000637200000000, -0.0000227400000000, -0.0000227400000000 ]  - [   0.0000631600000000, -0.0000275800000000, -0.0000275800000000 ]  - [   0.0001125800000000,  0.0000164900000000,  0.0001778700000000 ]  - [  -0.0001095300000000,  0.0000192700000000,  0.0000510200000000 ]  - [  -0.0001096600000000, -0.0000192500000000, -0.0000509100000000 ]  - [   0.0001125400000000, -0.0000165600000000, -0.0001778200000000 ]  - [   0.0012534800000000,  0.0005136800000000, -0.0005136800000000 ]  - [  -0.0003358500000000, -0.0000790900000000,  0.0000790900000000 ]  - [  -0.0003356500000000,  0.0000782400000000, -0.0000782400000000 ]  - [   0.0012280400000000, -0.0004850900000000,  0.0004850900000000 ]  - [   0.0001125800000000, -0.0001778700000000,  0.0000164900000000 ]  - [  -0.0001095300000000, -0.0000510200000000,  0.0000192700000000 ]  - [  -0.0001096600000000,  0.0000509100000000, -0.0000192500000000 ]  - [   0.0001125400000000,  0.0001778200000000, -0.0000165600000000 ]  - [   0.0001125800000000,  0.0001778700000000,  0.0000164900000000 ]  - [  -0.0001095300000000,  0.0000510200000000,  0.0000192700000000 ]  - [  -0.0001096600000000, -0.0000509100000000, -0.0000192500000000 ]  - [   0.0001125400000000, -0.0001778200000000, -0.0000165600000000 ]  - [   0.0012534800000000, -0.0005136800000000, -0.0005136800000000 ]  - [  -0.0003358500000000,  0.0000790900000000,  0.0000790900000000 ]  - [  -0.0003356500000000, -0.0000782400000000, -0.0000782400000000 ]  - [   0.0012280400000000,  0.0004850900000000,  0.0004850900000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0012284000000000,  0.0004835700000000,  0.0004835700000000 ]  - [   0.0012545200000000, -0.0005148000000000, -0.0005148000000000 ]  - [  -0.0003364300000000,  0.0001788800000000,  0.0001788800000000 ]  - [  -0.0003364500000000, -0.0001772600000000, -0.0001772600000000 ]  - [   0.0012284000000000, -0.0004835700000000,  0.0004835700000000 ]  - [   0.0012545200000000,  0.0005148000000000, -0.0005148000000000 ]  - [  -0.0003364300000000, -0.0001788800000000,  0.0001788800000000 ]  - [  -0.0003364500000000,  0.0001772600000000, -0.0001772600000000 ]  - [   0.0001114500000000,  0.0000788900000000, -0.0000173400000000 ]  - [   0.0001128400000000, -0.0000787500000000,  0.0000166600000000 ]  - [  -0.0001090700000000, -0.0000513300000000,  0.0000273600000000 ]  - [  -0.0001094400000000,  0.0000510500000000, -0.0000271600000000 ]  - [   0.0001114500000000, -0.0000788900000000, -0.0000173400000000 ]  - [   0.0001128400000000,  0.0000787500000000,  0.0000166600000000 ]  - [  -0.0001090700000000,  0.0000513300000000,  0.0000273600000000 ]  - [  -0.0001094400000000, -0.0000510500000000, -0.0000271600000000 ]  - [   0.0012284000000000,  0.0004835700000000, -0.0004835700000000 ]  - [   0.0012545200000000, -0.0005148000000000,  0.0005148000000000 ]  - [  -0.0003364300000000,  0.0001788800000000, -0.0001788800000000 ]  - [  -0.0003364500000000, -0.0001772600000000,  0.0001772600000000 ]  - [   0.0012284000000000, -0.0004835700000000, -0.0004835700000000 ]  - [   0.0012545200000000,  0.0005148000000000,  0.0005148000000000 ]  - [  -0.0003364300000000, -0.0001788800000000, -0.0001788800000000 ]  - [  -0.0003364500000000,  0.0001772600000000,  0.0001772600000000 ]  - [   0.0001114500000000,  0.0000788900000000,  0.0000173400000000 ]  - [   0.0001128400000000, -0.0000787500000000, -0.0000166600000000 ]  - [  -0.0001090700000000, -0.0000513300000000, -0.0000273600000000 ]  - [  -0.0001094400000000,  0.0000510500000000,  0.0000271600000000 ]  - [   0.0001114500000000, -0.0000788900000000,  0.0000173400000000 ]  - [   0.0001128400000000,  0.0000787500000000, -0.0000166600000000 ]  - [  -0.0001090700000000,  0.0000513300000000, -0.0000273600000000 ]  - [  -0.0001094400000000, -0.0000510500000000,  0.0000271600000000 ]  - [   0.0001114500000000, -0.0000173400000000,  0.0000788900000000 ]  - [   0.0001128400000000,  0.0000166600000000, -0.0000787500000000 ]  - [  -0.0001090700000000,  0.0000273600000000, -0.0000513300000000 ]  - [  -0.0001094400000000, -0.0000271600000000,  0.0000510500000000 ]  - [   0.0001114500000000,  0.0000173400000000,  0.0000788900000000 ]  - [   0.0001128400000000, -0.0000166600000000, -0.0000787500000000 ]  - [  -0.0001090700000000, -0.0000273600000000, -0.0000513300000000 ]  - [  -0.0001094400000000,  0.0000271600000000,  0.0000510500000000 ]  - [   0.0000629100000000,  0.0000189600000000,  0.0000189600000000 ]  - [   0.0000632600000000, -0.0000189000000000, -0.0000189000000000 ]  - [  -0.0000637300000000, -0.0000228100000000, -0.0000228100000000 ]  - [  -0.0000641700000000,  0.0000226800000000,  0.0000226800000000 ]  - [   0.0000629100000000, -0.0000189600000000,  0.0000189600000000 ]  - [   0.0000632600000000,  0.0000189000000000, -0.0000189000000000 ]  - [  -0.0000637300000000,  0.0000228100000000, -0.0000228100000000 ]  - [  -0.0000641700000000, -0.0000226800000000,  0.0000226800000000 ]  - [   0.0001114500000000, -0.0000173400000000, -0.0000788900000000 ]  - [   0.0001128400000000,  0.0000166600000000,  0.0000787500000000 ]  - [  -0.0001090700000000,  0.0000273600000000,  0.0000513300000000 ]  - [  -0.0001094400000000, -0.0000271600000000, -0.0000510500000000 ]  - [   0.0001114500000000,  0.0000173400000000, -0.0000788900000000 ]  - [   0.0001128400000000, -0.0000166600000000,  0.0000787500000000 ]  - [  -0.0001090700000000, -0.0000273600000000,  0.0000513300000000 ]  - [  -0.0001094400000000,  0.0000271600000000, -0.0000510500000000 ]  - [   0.0000629100000000,  0.0000189600000000, -0.0000189600000000 ]  - [   0.0000632600000000, -0.0000189000000000,  0.0000189000000000 ]  - [  -0.0000637300000000, -0.0000228100000000,  0.0000228100000000 ]  - [  -0.0000641700000000,  0.0000226800000000, -0.0000226800000000 ]  - [   0.0000629100000000, -0.0000189600000000, -0.0000189600000000 ]  - [   0.0000632600000000,  0.0000189000000000,  0.0000189000000000 ]  - [  -0.0000637300000000,  0.0000228100000000,  0.0000228100000000 ]  - [  -0.0000641700000000, -0.0000226800000000, -0.0000226800000000 ]  - [  -0.0135502600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0032244500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007958100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0031688900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007735300000000, -0.0000059000000000,  0.0000000000000000 ]  - [   0.0001200800000000,  0.0003222800000000,  0.0000000000000000 ]  - [   0.0002026100000000,  0.0000004300000000,  0.0000000000000000 ]  - [   0.0001211400000000, -0.0003214300000000,  0.0000000000000000 ]  - [  -0.0000408200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000056100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000858800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000049500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007735300000000,  0.0000059000000000,  0.0000000000000000 ]  - [   0.0001200800000000, -0.0003222800000000,  0.0000000000000000 ]  - [   0.0002026100000000, -0.0000004300000000,  0.0000000000000000 ]  - [   0.0001211400000000,  0.0003214300000000,  0.0000000000000000 ]  - [  -0.0007735300000000,  0.0000000000000000, -0.0000059000000000 ]  - [   0.0001200800000000,  0.0000000000000000,  0.0003222800000000 ]  - [   0.0002026100000000,  0.0000000000000000,  0.0000004300000000 ]  - [   0.0001211400000000,  0.0000000000000000, -0.0003214300000000 ]  - [  -0.0002337900000000, -0.0000002300000000, -0.0000002300000000 ]  - [   0.0000899200000000,  0.0001541000000000,  0.0001541000000000 ]  - [   0.0001372000000000,  0.0000002000000000,  0.0000002000000000 ]  - [   0.0000902100000000, -0.0001536800000000, -0.0001536800000000 ]  - [  -0.0000606800000000,  0.0000000000000000, -0.0000001300000000 ]  - [  -0.0000039200000000,  0.0000000000000000,  0.0000180800000000 ]  - [   0.0000667700000000,  0.0000000000000000,  0.0000001000000000 ]  - [  -0.0000034600000000,  0.0000000000000000, -0.0000181800000000 ]  - [  -0.0002337900000000,  0.0000002300000000, -0.0000002300000000 ]  - [   0.0000899200000000, -0.0001541000000000,  0.0001541000000000 ]  - [   0.0001372000000000, -0.0000002000000000,  0.0000002000000000 ]  - [   0.0000902100000000,  0.0001536800000000, -0.0001536800000000 ]  - [  -0.0000408200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000056100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000858800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000049500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000606800000000, -0.0000001300000000,  0.0000000000000000 ]  - [  -0.0000039200000000,  0.0000180800000000,  0.0000000000000000 ]  - [   0.0000667700000000,  0.0000001000000000,  0.0000000000000000 ]  - [  -0.0000034600000000, -0.0000181800000000,  0.0000000000000000 ]  - [  -0.0000431900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000017300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000487200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000014700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000606800000000,  0.0000001300000000,  0.0000000000000000 ]  - [  -0.0000039200000000, -0.0000180800000000,  0.0000000000000000 ]  - [   0.0000667700000000, -0.0000001000000000,  0.0000000000000000 ]  - [  -0.0000034600000000,  0.0000181800000000,  0.0000000000000000 ]  - [  -0.0007735300000000,  0.0000000000000000,  0.0000059000000000 ]  - [   0.0001200800000000,  0.0000000000000000, -0.0003222800000000 ]  - [   0.0002026100000000,  0.0000000000000000, -0.0000004300000000 ]  - [   0.0001211400000000,  0.0000000000000000,  0.0003214300000000 ]  - [  -0.0002337900000000, -0.0000002300000000,  0.0000002300000000 ]  - [   0.0000899200000000,  0.0001541000000000, -0.0001541000000000 ]  - [   0.0001372000000000,  0.0000002000000000, -0.0000002000000000 ]  - [   0.0000902100000000, -0.0001536800000000,  0.0001536800000000 ]  - [  -0.0000606800000000,  0.0000000000000000,  0.0000001300000000 ]  - [  -0.0000039200000000,  0.0000000000000000, -0.0000180800000000 ]  - [   0.0000667700000000,  0.0000000000000000, -0.0000001000000000 ]  - [  -0.0000034600000000,  0.0000000000000000,  0.0000181800000000 ]  - [  -0.0002337900000000,  0.0000002300000000,  0.0000002300000000 ]  - [   0.0000899200000000, -0.0001541000000000, -0.0001541000000000 ]  - [   0.0001372000000000, -0.0000002000000000, -0.0000002000000000 ]  - [   0.0000902100000000,  0.0001536800000000,  0.0001536800000000 ]