# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71993ac3-85fc-4fbb-bd33-3382446ed9b8/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 Rb2S3 / Cmc2_1 (36) / materials id 7446](https://mdr.nims.go.jp/datasets/9d0bfcef-8830-4dc2-ac16-68a7d12b0e7f)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.694001175000000,    -5.261593175000000,     0.000000000000000 ] # a  - [     3.694001175000000,     5.261593175000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.631663510000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.065431330000000,  0.388079810000000,  0.346327000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.934568670000000,  0.611920190000000,  0.846327000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.611920190000000,  0.934568670000000,  0.346327000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.388079810000000,  0.065431330000000,  0.846327000000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.202716050000000,  0.797283950000000,  0.999460850000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.797283950000000,  0.202716050000000,  0.499460850000000 ]    mass: 32.065000  - symbol: Rb # 7    coordinates: [  0.578145220000000,  0.421854780000000,  0.189643230000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.421854780000000,  0.578145220000000,  0.689643230000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.103590000000000,  0.896410000000000,  0.460841900000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.896410000000000,  0.103590000000000,  0.960841900000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.135354586074272,    -0.095028251590356,     0.000000000000000 ] # a*  - [     0.135354586074272,     0.095028251590356,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.131033030831308 ] # c*unit_cell:  lattice:  - [     7.388002350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.523186350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.631663510000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.226755570000000,  0.161324240000000,  0.346327000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.773244430000000,  0.838675760000000,  0.846327000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.773244430000000,  0.161324240000000,  0.346327000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.226755570000000,  0.838675760000000,  0.846327000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.297283950000000,  0.999460850000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.702716050000000,  0.499460850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.726755570000000,  0.661324240000000,  0.346327000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.273244430000000,  0.338675760000000,  0.846327000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.273244430000000,  0.661324240000000,  0.346327000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 10    coordinates: [  0.726755570000000,  0.338675760000000,  0.846327000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.797283950000000,  0.999460850000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.000000000000000,  0.202716050000000,  0.499460850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: Rb # 13    coordinates: [  0.500000000000000,  0.921854780000000,  0.189643230000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.078145220000000,  0.689643230000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.500000000000000,  0.396410000000000,  0.460841900000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.603590000000000,  0.960841900000000 ]    mass: 85.467800    reduced_to: 16  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.421854780000000,  0.189643230000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 18    coordinates: [  0.000000000000000,  0.578145220000000,  0.689643230000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.896410000000000,  0.460841900000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 20    coordinates: [  0.000000000000000,  0.103590000000000,  0.960841900000000 ]    mass: 85.467800    reduced_to: 16supercell:  lattice:  - [    14.776004700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.523186350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.263327020000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.113377785000000,  0.161324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.613377785000000,  0.161324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.113377785000000,  0.161324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.613377785000000,  0.161324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.386622215000000,  0.838675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.886622215000000,  0.838675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.386622215000000,  0.838675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.886622215000000,  0.838675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.386622215000000,  0.161324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.886622215000000,  0.161324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.386622215000000,  0.161324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.886622215000000,  0.161324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.113377785000000,  0.838675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.613377785000000,  0.838675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.113377785000000,  0.838675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.613377785000000,  0.838675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.250000000000000,  0.297283950000000,  0.499730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.750000000000000,  0.297283950000000,  0.499730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.250000000000000,  0.297283950000000,  0.999730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.750000000000000,  0.297283950000000,  0.999730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.250000000000000,  0.702716050000000,  0.249730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.750000000000000,  0.702716050000000,  0.249730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.250000000000000,  0.702716050000000,  0.749730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.750000000000000,  0.702716050000000,  0.749730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.363377785000000,  0.661324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.863377785000000,  0.661324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.363377785000000,  0.661324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.863377785000000,  0.661324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 29    coordinates: [  0.136622215000000,  0.338675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.636622215000000,  0.338675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 31    coordinates: [  0.136622215000000,  0.338675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 32    coordinates: [  0.636622215000000,  0.338675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 33    coordinates: [  0.136622215000000,  0.661324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.636622215000000,  0.661324240000000,  0.173163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 35    coordinates: [  0.136622215000000,  0.661324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 36    coordinates: [  0.636622215000000,  0.661324240000000,  0.673163500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 37    coordinates: [  0.363377785000000,  0.338675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.863377785000000,  0.338675760000000,  0.423163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 39    coordinates: [  0.363377785000000,  0.338675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 40    coordinates: [  0.863377785000000,  0.338675760000000,  0.923163500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 41    coordinates: [  0.000000000000000,  0.797283950000000,  0.499730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.500000000000000,  0.797283950000000,  0.499730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.797283950000000,  0.999730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.797283950000000,  0.999730425000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.202716050000000,  0.249730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.202716050000000,  0.249730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 47    coordinates: [  0.000000000000000,  0.202716050000000,  0.749730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 48    coordinates: [  0.500000000000000,  0.202716050000000,  0.749730425000000 ]    mass: 32.065000    reduced_to: 21  - symbol: Rb # 49    coordinates: [  0.250000000000000,  0.921854780000000,  0.094821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 50    coordinates: [  0.750000000000000,  0.921854780000000,  0.094821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 51    coordinates: [  0.250000000000000,  0.921854780000000,  0.594821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 52    coordinates: [  0.750000000000000,  0.921854780000000,  0.594821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 53    coordinates: [  0.250000000000000,  0.078145220000000,  0.344821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 54    coordinates: [  0.750000000000000,  0.078145220000000,  0.344821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 55    coordinates: [  0.250000000000000,  0.078145220000000,  0.844821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 56    coordinates: [  0.750000000000000,  0.078145220000000,  0.844821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 57    coordinates: [  0.250000000000000,  0.396410000000000,  0.230420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 58    coordinates: [  0.750000000000000,  0.396410000000000,  0.230420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 59    coordinates: [  0.250000000000000,  0.396410000000000,  0.730420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 60    coordinates: [  0.750000000000000,  0.396410000000000,  0.730420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 61    coordinates: [  0.250000000000000,  0.603590000000000,  0.480420950000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 62    coordinates: [  0.750000000000000,  0.603590000000000,  0.480420950000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 63    coordinates: [  0.250000000000000,  0.603590000000000,  0.980420950000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 64    coordinates: [  0.750000000000000,  0.603590000000000,  0.980420950000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 65    coordinates: [  0.000000000000000,  0.421854780000000,  0.094821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 66    coordinates: [  0.500000000000000,  0.421854780000000,  0.094821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 67    coordinates: [  0.000000000000000,  0.421854780000000,  0.594821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.421854780000000,  0.594821615000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 69    coordinates: [  0.000000000000000,  0.578145220000000,  0.344821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 70    coordinates: [  0.500000000000000,  0.578145220000000,  0.344821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 71    coordinates: [  0.000000000000000,  0.578145220000000,  0.844821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 72    coordinates: [  0.500000000000000,  0.578145220000000,  0.844821615000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 73    coordinates: [  0.000000000000000,  0.896410000000000,  0.230420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 74    coordinates: [  0.500000000000000,  0.896410000000000,  0.230420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 75    coordinates: [  0.000000000000000,  0.896410000000000,  0.730420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 76    coordinates: [  0.500000000000000,  0.896410000000000,  0.730420950000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 77    coordinates: [  0.000000000000000,  0.103590000000000,  0.480420950000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 78    coordinates: [  0.500000000000000,  0.103590000000000,  0.480420950000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 79    coordinates: [  0.000000000000000,  0.103590000000000,  0.980420950000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 80    coordinates: [  0.500000000000000,  0.103590000000000,  0.980420950000000 ]    mass: 85.467800    reduced_to: 61born_effective_charge:- # 1 (S)  - [ -1.878180300000000,  0.323908240000000,  0.560799150000000 ]  - [  0.154892130000000, -1.025571160000000, -0.091289860000000 ]  - [  0.155235120000000, -0.114007800000000, -1.067883940000000 ]- # 2 (S)  - [ -1.878180300000000,  0.323908240000000, -0.560799150000000 ]  - [  0.154892130000000, -1.025571160000000,  0.091289860000000 ]  - [ -0.155235120000000,  0.114007800000000, -1.067883940000000 ]- # 3 (S)  - [ -1.878180300000000, -0.323908240000000, -0.560799150000000 ]  - [ -0.154892130000000, -1.025571160000000, -0.091289860000000 ]  - [ -0.155235120000000, -0.114007800000000, -1.067883940000000 ]- # 4 (S)  - [ -1.878180300000000, -0.323908240000000,  0.560799150000000 ]  - [ -0.154892130000000, -1.025571160000000,  0.091289860000000 ]  - [  0.155235120000000,  0.114007800000000, -1.067883940000000 ]- # 5 (S)  - [  1.494788040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.610248810000000, -0.389831960000000 ]  - [  0.000000000000000, -0.430536600000000, -0.163682390000000 ]- # 6 (S)  - [  1.494788040000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.610248810000000,  0.389831960000000 ]  - [ -0.000000000000000,  0.430536600000000, -0.163682390000000 ]- # 7 (Rb)  - [  1.301849680000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.335750750000000,  0.028869260000000 ]  - [  0.000000000000000, -0.016520830000000,  1.104669930000000 ]- # 8 (Rb)  - [  1.301849680000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.335750750000000, -0.028869260000000 ]  - [ -0.000000000000000,  0.016520830000000,  1.104669930000000 ]- # 9 (Rb)  - [  0.959722870000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.325640380000000, -0.063783720000000 ]  - [  0.000000000000000, -0.074430710000000,  1.194780340000000 ]- # 10 (Rb)  - [  0.959722870000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.325640380000000,  0.063783720000000 ]  - [ -0.000000000000000,  0.074430710000000,  1.194780340000000 ]dielectric_constant:  - [  4.894807730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.446731750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.924233190000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1071664700000000,  0.0194108300000000,  0.0451709500000000 ]  - [  -0.0108496200000000,  0.0061595100000000,  0.0046529800000000 ]  - [  -0.0129341900000000,  0.0064715600000000,  0.0053906700000000 ]  - [  -0.0124837600000000,  0.0064733400000000,  0.0052864100000000 ]  - [   0.0132173100000000, -0.0066667300000000,  0.0056730600000000 ]  - [   0.0123417900000000, -0.0062848400000000,  0.0050114400000000 ]  - [   0.0132180700000000, -0.0066259700000000,  0.0051238000000000 ]  - [   0.0123417200000000, -0.0062095500000000,  0.0053236000000000 ]  - [   0.0141290700000000,  0.0068923800000000,  0.0061018300000000 ]  - [   0.0306358300000000,  0.0071378700000000,  0.0066182900000000 ]  - [   0.0129342000000000,  0.0065179400000000,  0.0054351200000000 ]  - [   0.0124884900000000,  0.0064401100000000,  0.0052323100000000 ]  - [  -0.0133378900000000, -0.0066718600000000,  0.0056387700000000 ]  - [  -0.0122729900000000, -0.0063796100000000,  0.0052319400000000 ]  - [  -0.0133395000000000, -0.0066983300000000,  0.0051246300000000 ]  - [  -0.0122728600000000, -0.0063972600000000,  0.0053200900000000 ]  - [  -0.0001522500000000,  0.0025929000000000, -0.0043600700000000 ]  - [  -0.0000959400000000,  0.0020165000000000, -0.0047704600000000 ]  - [   0.0004020200000000,  0.0022295200000000, -0.0031121200000000 ]  - [  -0.0005563700000000,  0.0024726000000000, -0.0042025500000000 ]  - [   0.0001725700000000, -0.0025109700000000, -0.0041856400000000 ]  - 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[   0.0002767100000000, -0.0035869700000000, -0.0057015200000000 ]  - [  -0.0002368400000000, -0.0036029800000000, -0.0057764700000000 ]  - [   0.0005158600000000,  0.0037009300000000, -0.0058002800000000 ]  - [  -0.0004121200000000,  0.0036621900000000, -0.0059017900000000 ]  - [   0.0002038600000000,  0.0036495700000000, -0.0058180700000000 ]  - [  -0.0002061500000000,  0.0036502500000000, -0.0057276800000000 ]  - [   0.0026475300000000, -0.0065001100000000, -0.0019130100000000 ]  - [  -0.0004527900000000, -0.0076337000000000, -0.0010728900000000 ]  - [   0.0000913900000000, -0.0078090700000000, -0.0010393600000000 ]  - [  -0.0000846900000000, -0.0077935800000000, -0.0009772800000000 ]  - [   0.0004873800000000,  0.0074819600000000, -0.0008000000000000 ]  - [  -0.0003589500000000,  0.0076476600000000, -0.0011235900000000 ]  - [   0.0023547100000000,  0.0080301300000000,  0.0010478900000000 ]  - [  -0.0003104800000000,  0.0077330800000000, -0.0008743600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0847209300000000, -0.0073866300000000, -0.0368661300000000 ]  - [  -0.0145284200000000,  0.0067613800000000,  0.0060681700000000 ]  - [  -0.0124513600000000,  0.0064469200000000,  0.0053239000000000 ]  - [  -0.0128999900000000,  0.0064453700000000,  0.0054271400000000 ]  - [   0.0121705600000000, -0.0062521400000000,  0.0050442200000000 ]  - [   0.0130431000000000, -0.0066340800000000,  0.0057039800000000 ]  - [   0.0121713500000000, -0.0062935200000000,  0.0055884500000000 ]  - [   0.0130430000000000, -0.0067050800000000,  0.0053915800000000 ]  - [   0.0112402500000000,  0.0060276100000000,  0.0046130000000000 ]  - [  -0.0055229400000000,  0.0058224800000000,  0.0042140800000000 ]  - [   0.0124520100000000,  0.0064008000000000,  0.0052791400000000 ]  - [   0.0128957300000000,  0.0064783000000000,  0.0054817700000000 ]  - [  -0.0120479300000000, -0.0062454800000000,  0.0050754500000000 ]  - [  -0.0131105900000000, -0.0065386500000000,  0.0054829100000000 ]  - [  -0.0120495800000000, -0.0062189700000000,  0.0055889700000000 ]  - [  -0.0131104200000000, -0.0065207000000000,  0.0053938900000000 ]  - [   0.0001563000000000,  0.0021768400000000, -0.0034573700000000 ]  - [   0.0000981100000000,  0.0027515400000000, -0.0030523300000000 ]  - [  -0.0003961600000000,  0.0025434100000000, -0.0046780800000000 ]  - [   0.0005541800000000,  0.0022966900000000, -0.0036031200000000 ]  - [  -0.0001697700000000, -0.0022606000000000, -0.0036249300000000 ]  - [   0.0001721300000000, -0.0023250800000000, -0.0039919300000000 ]  - [  -0.0000431200000000, -0.0023804900000000, -0.0039058000000000 ]  - [   0.0000569700000000, -0.0023647200000000, -0.0039646100000000 ]  - [  -0.0128197200000000,  0.0063283900000000,  0.0051699700000000 ]  - [  -0.0128183900000000,  0.0065351100000000,  0.0053875200000000 ]  - [  -0.0127029100000000,  0.0064385600000000,  0.0053485100000000 ]  - [  -0.0127023400000000,  0.0065132200000000,  0.0054472200000000 ]  - [   0.0130733200000000, -0.0068683200000000,  0.0044764200000000 ]  - [   0.0121235900000000, -0.0063085800000000,  0.0051833300000000 ]  - 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[   0.0000844800000000, -0.0076897600000000, -0.0010591500000000 ]  - [  -0.0004879800000000,  0.0079983100000000, -0.0012372600000000 ]  - [   0.0003574600000000,  0.0078330600000000, -0.0009152100000000 ]  - [  -0.0023534300000000,  0.0074459200000000, -0.0031259600000000 ]  - [   0.0003090200000000,  0.0077501500000000, -0.0011607200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0006171100000000, -0.0182462600000000, -0.0103564800000000 ]  - [  -0.0129877000000000,  0.0064451700000000,  0.0054183800000000 ]  - [  -0.0126810000000000,  0.0063802600000000,  0.0053505200000000 ]  - [  -0.0126799000000000,  0.0064296300000000,  0.0053300400000000 ]  - [   0.0125267500000000, -0.0063519300000000,  0.0052577300000000 ]  - [   0.0129395300000000, -0.0063950200000000,  0.0050530000000000 ]  - [   0.0124855500000000, -0.0063520200000000,  0.0054751100000000 ]  - [   0.0128671100000000, -0.0063947000000000,  0.0054407800000000 ]  - 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