# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b73d2401-9182-4745-bbd1-6bf8bc580dcb/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 RbIO4 / I4_1/a (88) / materials id 23450](https://mdr.nims.go.jp/datasets/aae2ffbd-3cf6-49cf-90b7-8bbf6ed786f3)

## 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: "I4_1/a"  number: 88  Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.984134505000000,     2.984134385000000,     6.453851995000000 ] # a  - [     2.984134505000000,    -2.984134385000000,     6.453851995000000 ] # b  - [     2.984134385000000,     2.984134505000000,    -6.453851995000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.300685160000000,  0.460331760000000,  0.417036380000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.633648780000000,  0.550685160000000,  0.340353400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.210331760000000,  0.293295380000000,  0.659646600000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.043295380000000,  0.883648780000000,  0.582963620000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.706704620000000,  0.366351220000000,  0.917036380000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.539668240000000,  0.956704620000000,  0.840353400000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.116351220000000,  0.699314840000000,  0.159646600000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.449314840000000,  0.789668240000000,  0.082963620000000 ]    mass: 15.999400  - symbol: Rb # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: I  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [    -0.000000003368872,     0.167552772576237,     0.077473112241707 ] # a*  - [     0.167552772576237,     0.000000003368872,     0.077473112241707 ] # b*  - [     0.167552769207365,     0.167552775945109,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.968268890000000,     0.000000120000000,     0.000000000000000 ] # a  - [    -0.000000120000000,     5.968268890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.907703990000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.788341490000000,  0.628694890000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.128694890000000,  0.211658510000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.871305110000000,  0.788341490000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.211658510000000,  0.371305110000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.788341490000000,  0.128694890000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.128694890000000,  0.711658510000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.871305110000000,  0.288341490000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.211658510000000,  0.871305110000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.288341490000000,  0.128694890000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.628694890000000,  0.711658510000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.371305110000000,  0.288341490000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.711658510000000,  0.871305110000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.288341490000000,  0.628694890000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.628694890000000,  0.211658510000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.371305110000000,  0.788341490000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.711658510000000,  0.371305110000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Rb # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 18  - symbol: I  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 22supercell:  lattice:  - [    11.936537780000000,     0.000000240000000,     0.000000000000000 ] # a  - [    -0.000000240000000,    11.936537780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.907703990000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.394170745000000,  0.314347445000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.894170745000000,  0.314347445000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.394170745000000,  0.814347445000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.894170745000000,  0.814347445000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.064347445000000,  0.105829255000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.564347445000000,  0.105829255000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.064347445000000,  0.605829255000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.564347445000000,  0.605829255000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.435652555000000,  0.394170745000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.935652555000000,  0.394170745000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.435652555000000,  0.894170745000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.935652555000000,  0.894170745000000,  0.421990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.105829255000000,  0.185652555000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.605829255000000,  0.185652555000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.105829255000000,  0.685652555000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.605829255000000,  0.685652555000000,  0.671990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.394170745000000,  0.064347445000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.894170745000000,  0.064347445000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.394170745000000,  0.564347445000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.894170745000000,  0.564347445000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.064347445000000,  0.355829255000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.564347445000000,  0.355829255000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.064347445000000,  0.855829255000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.564347445000000,  0.855829255000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.435652555000000,  0.144170745000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.935652555000000,  0.144170745000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.435652555000000,  0.644170745000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.935652555000000,  0.644170745000000,  0.828009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.105829255000000,  0.435652555000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.605829255000000,  0.435652555000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.105829255000000,  0.935652555000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.605829255000000,  0.935652555000000,  0.578009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.144170745000000,  0.064347445000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.644170745000000,  0.064347445000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.144170745000000,  0.564347445000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.644170745000000,  0.564347445000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.314347445000000,  0.355829255000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.814347445000000,  0.355829255000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.314347445000000,  0.855829255000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 40    coordinates: [  0.814347445000000,  0.855829255000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 41    coordinates: [  0.185652555000000,  0.144170745000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.685652555000000,  0.144170745000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.185652555000000,  0.644170745000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.685652555000000,  0.644170745000000,  0.921990270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.355829255000000,  0.435652555000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.855829255000000,  0.435652555000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.355829255000000,  0.935652555000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.855829255000000,  0.935652555000000,  0.171990270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 49    coordinates: [  0.144170745000000,  0.314347445000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.644170745000000,  0.314347445000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.144170745000000,  0.814347445000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 52    coordinates: [  0.644170745000000,  0.814347445000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 53    coordinates: [  0.314347445000000,  0.105829255000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.814347445000000,  0.105829255000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 55    coordinates: [  0.314347445000000,  0.605829255000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 56    coordinates: [  0.814347445000000,  0.605829255000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 57    coordinates: [  0.185652555000000,  0.394170745000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.685652555000000,  0.394170745000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.185652555000000,  0.894170745000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.685652555000000,  0.894170745000000,  0.328009730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.355829255000000,  0.185652555000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.855829255000000,  0.185652555000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 63    coordinates: [  0.355829255000000,  0.685652555000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 64    coordinates: [  0.855829255000000,  0.685652555000000,  0.078009730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: Rb # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: I  # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 89    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 90    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 91    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 85born_effective_charge:- # 1 (O)  - [ -1.214996350000000,  0.260587540000000, -0.280815130000000 ]  - [  0.239177510000000, -1.039880150000000,  0.235974400000000 ]  - [ -0.323306200000000,  0.220138660000000, -1.222362940000000 ]- # 2 (O)  - [ -1.039880150000000, -0.239177510000000,  0.235974400000000 ]  - [ -0.260587540000000, -1.214996350000000,  0.280815130000000 ]  - [  0.220138660000000,  0.323306200000000, -1.222362940000000 ]- # 3 (O)  - [ -1.039880150000000, -0.239177510000000, -0.235974400000000 ]  - [ -0.260587540000000, -1.214996350000000, -0.280815130000000 ]  - [ -0.220138660000000, -0.323306200000000, -1.222362940000000 ]- # 4 (O)  - [ -1.214996350000000,  0.260587540000000,  0.280815130000000 ]  - [  0.239177510000000, -1.039880150000000, -0.235974400000000 ]  - [  0.323306200000000, -0.220138660000000, -1.222362940000000 ]- # 5 (O)  - [ -1.214996350000000,  0.260587540000000,  0.280815130000000 ]  - [  0.239177510000000, -1.039880150000000, -0.235974400000000 ]  - [  0.323306200000000, -0.220138660000000, -1.222362940000000 ]- # 6 (O)  - [ -1.039880150000000, -0.239177510000000, -0.235974400000000 ]  - [ -0.260587540000000, -1.214996350000000, -0.280815130000000 ]  - [ -0.220138660000000, -0.323306200000000, -1.222362940000000 ]- # 7 (O)  - [ -1.039880150000000, -0.239177510000000,  0.235974400000000 ]  - [ -0.260587540000000, -1.214996350000000,  0.280815130000000 ]  - [  0.220138660000000,  0.323306200000000, -1.222362940000000 ]- # 8 (O)  - [ -1.214996350000000,  0.260587540000000, -0.280815130000000 ]  - [  0.239177510000000, -1.039880150000000,  0.235974400000000 ]  - [ -0.323306200000000,  0.220138660000000, -1.222362940000000 ]- # 9 (Rb)  - [  1.396943930000000,  0.058098880000000,  0.000000000000000 ]  - [ -0.058098880000000,  1.396943930000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.280724810000000 ]- # 10 (Rb)  - [  1.396943930000000,  0.058098880000000,  0.000000000000000 ]  - [ -0.058098880000000,  1.396943930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.280724810000000 ]- # 11 (I)  - [  3.112809080000000, -0.100918940000000, -0.000000000000000 ]  - [  0.100918940000000,  3.112809080000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.608726960000000 ]- # 12 (I)  - [  3.112809080000000, -0.100918940000000, -0.000000000000000 ]  - [  0.100918940000000,  3.112809080000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.608726960000000 ]dielectric_constant:  - [  2.708535140000000, -0.000000550000000,  0.000000000000000 ]  - [  0.000000550000000,  2.708535140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.810392320000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000002010633,  0.0000000000000000 ]  forces:  - [  -0.1902256900000000,  0.0969065500000000, -0.1309369100000000 ]  - [   0.0012983500000000, -0.0005896800000000, -0.0001072200000000 ]  - [  -0.0004998900000000, -0.0004062200000000, -0.0004325200000000 ]  - [   0.0003395600000000, -0.0005859200000000, -0.0003054300000000 ]  - [   0.0002022900000000,  0.0005472100000000, -0.0003162700000000 ]  - [  -0.0009233900000000, -0.0002297100000000, -0.0005640800000000 ]  - [  -0.0001131300000000, -0.0001049500000000, -0.0000499800000000 ]  - [  -0.0011195000000000,  0.0003241200000000, -0.0004999500000000 ]  - [  -0.0010928900000000, -0.0007090100000000,  0.0000782400000000 ]  - [   0.0008773300000000,  0.0000177400000000,  0.0000296300000000 ]  - [  -0.0001142800000000, -0.0000576400000000, -0.0001816300000000 ]  - [   0.0005810000000000,  0.0000013600000000, -0.0002408500000000 ]  - [   0.0024288600000000,  0.0004946800000000, -0.0008796700000000 ]  - [   0.0031440600000000, -0.0043906300000000,  0.0006187400000000 ]  - [   0.0007208100000000, -0.0001698600000000, -0.0003896200000000 ]  - [  -0.0001729400000000,  0.0003889000000000, -0.0003330100000000 ]  - [  -0.0018130400000000,  0.0001126300000000,  0.0003842900000000 ]  - [   0.0005157500000000, -0.0003915700000000,  0.0000821300000000 ]  - [  -0.0017978700000000, -0.0013409200000000,  0.0012447600000000 ]  - [   0.0005184200000000, -0.0005618000000000,  0.0001563900000000 ]  - [   0.0008462000000000,  0.0003193000000000, -0.0000101400000000 ]  - [   0.0001368900000000,  0.0018089300000000,  0.0059971600000000 ]  - [  -0.0001368900000000,  0.0000665000000000,  0.0001693700000000 ]  - [  -0.0006371300000000, -0.0003198300000000,  0.0001916000000000 ]  - [  -0.0115561700000000, -0.0018127100000000,  0.0000435000000000 ]  - [   0.0014060300000000,  0.0003227800000000, -0.0003074700000000 ]  - [  -0.0002575000000000, -0.0003229600000000,  0.0001805900000000 ]  - [   0.0007033800000000, -0.0000657800000000,  0.0001451100000000 ]  - [   0.0011699800000000, -0.0001849400000000,  0.0008365900000000 ]  - [   0.0002079000000000,  0.0031169800000000, -0.0025727600000000 ]  - [   0.0003825900000000,  0.0004068100000000,  0.0003211300000000 ]  - [  -0.0007540000000000, -0.0001226400000000, -0.0004490400000000 ]  - [  -0.0000368900000000, -0.0002795600000000, -0.0002153300000000 ]  - [  -0.0000642200000000, -0.0004701400000000, -0.0000615300000000 ]  - 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[   0.0002248000000000, -0.0010664200000000,  0.0004607600000000 ]  - [  -0.0010467500000000,  0.0011950100000000, -0.0002807000000000 ]  - [   0.0009827700000000, -0.0000797700000000, -0.0003205400000000 ]  - [  -0.0011268800000000, -0.0009941900000000,  0.0004420700000000 ]  - [   0.0014150000000000,  0.0005164100000000,  0.0010518900000000 ]  - [  -0.0010588800000000, -0.0003409900000000,  0.0011627300000000 ]  - [   0.0000713900000000,  0.0001917200000000, -0.0000651400000000 ]  - [  -0.0001533000000000,  0.0000539800000000,  0.0000347000000000 ]  - [  -0.0003755400000000, -0.0000752800000000, -0.0002112600000000 ]  - [   0.0004042300000000, -0.0000224100000000, -0.0001997900000000 ]  - [  -0.0001808100000000,  0.0000358800000000, -0.0000873300000000 ]  - [   0.0001772000000000,  0.0000283400000000, -0.0000566800000000 ]  - [  -0.0003234500000000,  0.0000103700000000,  0.0000723800000000 ]  - [   0.0002752100000000,  0.0004123100000000, -0.0004777400000000 ]  - [  -0.0004534800000000, -0.0000207700000000,  0.0001082700000000 ]  - [   0.0008408100000000, -0.0007616000000000, -0.0007524200000000 ]  - [  -0.0041511800000000,  0.0000874200000000,  0.0010551600000000 ]  - [   0.1934153100000000, -0.0935627300000000,  0.1250275900000000 ]  - [  -0.0010855200000000,  0.0004222800000000,  0.0004389900000000 ]  - [   0.0010331400000000,  0.0005488200000000,  0.0002384300000000 ]  - [  -0.0010397900000000, -0.0003763100000000,  0.0001678200000000 ]  - [   0.0027689000000000,  0.0011269400000000,  0.0013115800000000 ]  - [  -0.0015811400000000,  0.0006535400000000, -0.0008001800000000 ]  - [   0.0065977000000000,  0.0000233000000000,  0.0003370900000000 ]  - [  -0.0000155000000000, -0.0004175500000000, -0.0002884200000000 ]  - [  -0.0002294600000000,  0.0002973000000000, -0.0003210500000000 ]  - [   0.0003827500000000,  0.0003888500000000, -0.0004918500000000 ]  - [  -0.0003350000000000, -0.0003185000000000, -0.0005097300000000 ]  - [   0.0002733700000000, -0.0017233100000000,  0.0014005000000000 ]  - [  -0.0026636300000000,  0.0004950300000000, -0.0025050200000000 ]  - [   0.0005102000000000,  0.0004249400000000,  0.0002473900000000 ]  - [  -0.0002837800000000, -0.0000224100000000, -0.0002570000000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000002010633,  0.0000000000000000 ]  forces:  - [   0.1846531100000000, -0.0931115300000000,  0.1244496400000000 ]  - [  -0.0015243400000000, -0.0000788100000000, -0.0004447000000000 ]  - [   0.0002754800000000, -0.0002629800000000, -0.0001191200000000 ]  - [  -0.0005640100000000, -0.0000844800000000, -0.0002457500000000 ]  - [  -0.0008762500000000, -0.0003264400000000, -0.0002322400000000 ]  - [   0.0002473400000000,  0.0004537500000000,  0.0000150700000000 ]  - [  -0.0005579400000000,  0.0003302900000000, -0.0005028300000000 ]  - [   0.0004493500000000, -0.0001031300000000, -0.0000507900000000 ]  - [   0.0017717600000000,  0.0004803600000000, -0.0006265800000000 ]  - [  -0.0002089400000000, -0.0002411200000000, -0.0005828100000000 ]  - [   0.0007835100000000, -0.0001600800000000, -0.0003642100000000 ]  - [   0.0000894300000000, -0.0002238300000000, -0.0003085900000000 ]  - [  -0.0022113800000000,  0.0001740900000000,  0.0003293200000000 ]  - [  -0.0028237200000000,  0.0049323600000000, -0.0010949700000000 ]  - [  -0.0004968800000000,  0.0008406400000000, -0.0001627700000000 ]  - [   0.0003944000000000,  0.0002808700000000, -0.0002176700000000 ]  - [   0.0015754900000000, -0.0007546900000000,  0.0001827300000000 ]  - [  -0.0007358700000000, -0.0002817600000000,  0.0004629300000000 ]  - [   0.0015892500000000,  0.0006714700000000, -0.0006950000000000 ]  - [  -0.0007369700000000, -0.0001124000000000,  0.0003859300000000 ]  - [  -0.0015200600000000, -0.0000968300000000,  0.0005611700000000 ]  - [  -0.0007879900000000, -0.0015783200000000, -0.0053181400000000 ]  - [  -0.0005343100000000,  0.0001566100000000,  0.0003803300000000 ]  - [  -0.0000353800000000,  0.0005449500000000,  0.0003588700000000 ]  - [   0.0120724400000000,  0.0015715800000000,  0.0004931400000000 ]  - [  -0.0007357100000000, -0.0005453900000000,  0.0008586400000000 ]  - 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[   0.0001539100000000, -0.0000528300000000, -0.0000329900000000 ]  - [   0.0003762500000000,  0.0000749800000000,  0.0002114600000000 ]  - [  -0.0004055000000000,  0.0000220900000000,  0.0001986300000000 ]  - [   0.0001807200000000, -0.0000348800000000,  0.0000867000000000 ]  - [  -0.0001779300000000, -0.0000279500000000,  0.0000560600000000 ]  - [   0.0003225200000000, -0.0000104400000000, -0.0000732000000000 ]  - [  -0.0002739100000000, -0.0004177900000000,  0.0004831600000000 ]  - [   0.0004528600000000,  0.0000210700000000, -0.0001103700000000 ]  - [  -0.0008380300000000,  0.0007607800000000,  0.0007515700000000 ]  - [   0.0041572600000000, -0.0000880800000000, -0.0010569300000000 ]  - [  -0.1878703800000000,  0.0890999500000000, -0.1191818000000000 ]  - [   0.0010855400000000, -0.0004228400000000, -0.0004377800000000 ]  - [  -0.0010323000000000, -0.0005478800000000, -0.0002375900000000 ]  - [   0.0010391500000000,  0.0003809600000000, -0.0001634500000000 ]  - [  -0.0027383700000000, -0.0011370100000000, -0.0013122100000000 ]  - [   0.0015837500000000, -0.0006551600000000,  0.0008125200000000 ]  - [  -0.0066154100000000,  0.0000237100000000, -0.0003764000000000 ]  - [   0.0000086000000000,  0.0004202300000000,  0.0002868300000000 ]  - [   0.0002334900000000, -0.0003017100000000,  0.0003172900000000 ]  - [  -0.0003879700000000, -0.0003900800000000,  0.0004931900000000 ]  - [   0.0003390600000000,  0.0003212400000000,  0.0005068600000000 ]  - [  -0.0002947000000000,  0.0017191800000000, -0.0013906000000000 ]  - [   0.0026628300000000, -0.0004872900000000,  0.0024981100000000 ]  - [  -0.0005173100000000, -0.0004231800000000, -0.0002505000000000 ]  - [   0.0002850700000000,  0.0000220700000000,  0.0002502700000000 ]- atom:    1  displacement:    [  -0.0000000002010633,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0938439700000000, -0.0876554700000000,  0.0722134800000000 ]  - [  -0.0003650700000000, -0.0006458500000000, -0.0003188300000000 ]  - [  -0.0001813300000000,  0.0005148100000000, -0.0003671200000000 ]  - 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