# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f3f0c35-1fd8-4853-85fe-e6a2361a2cb1/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 SbIrS / P2_13 (198) / materials id 8630](https://mdr.nims.go.jp/datasets/ce4116bb-7988-4de9-975e-2404c1e8a24c)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.024499970000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.024499970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.024499970000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.383159820000000,  0.116840180000000,  0.883159820000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.116840180000000,  0.883159820000000,  0.383159820000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.883159820000000,  0.383159820000000,  0.116840180000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.616840180000000,  0.616840180000000,  0.616840180000000 ]    mass: 32.065000  - symbol: Sb # 5    coordinates: [  0.375945940000000,  0.375945940000000,  0.375945940000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.124054060000000,  0.624054060000000,  0.875945940000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.875945940000000,  0.124054060000000,  0.624054060000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.624054060000000,  0.875945940000000,  0.124054060000000 ]    mass: 121.760000  - symbol: Ir # 9    coordinates: [  0.984730420000000,  0.515269580000000,  0.484730420000000 ]    mass: 192.217000  - symbol: Ir # 10    coordinates: [  0.515269580000000,  0.484730420000000,  0.984730420000000 ]    mass: 192.217000  - symbol: Ir # 11    coordinates: [  0.484730420000000,  0.984730420000000,  0.515269580000000 ]    mass: 192.217000  - symbol: Ir # 12    coordinates: [  0.015269580000000,  0.015269580000000,  0.015269580000000 ]    mass: 192.217000  reciprocal_lattice: # without 2pi  - [     0.165988879571693,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.165988879571693,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.165988879571693 ] # c*unit_cell:  lattice:  - [     6.024499970000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.024499970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.024499970000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.383159820000000,  0.116840180000000,  0.883159820000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.116840180000000,  0.883159820000000,  0.383159820000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.883159820000000,  0.383159820000000,  0.116840180000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.616840180000000,  0.616840180000000,  0.616840180000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.375945940000000,  0.375945940000000,  0.375945940000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.124054060000000,  0.624054060000000,  0.875945940000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.875945940000000,  0.124054060000000,  0.624054060000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.624054060000000,  0.875945940000000,  0.124054060000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Ir # 9    coordinates: [  0.984730420000000,  0.515269580000000,  0.484730420000000 ]    mass: 192.217000    reduced_to: 9  - symbol: Ir # 10    coordinates: [  0.515269580000000,  0.484730420000000,  0.984730420000000 ]    mass: 192.217000    reduced_to: 10  - symbol: Ir # 11    coordinates: [  0.484730420000000,  0.984730420000000,  0.515269580000000 ]    mass: 192.217000    reduced_to: 11  - symbol: Ir # 12    coordinates: [  0.015269580000000,  0.015269580000000,  0.015269580000000 ]    mass: 192.217000    reduced_to: 12supercell:  lattice:  - [    12.048999940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.048999940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.048999940000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.191579910000000,  0.058420090000000,  0.441579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.691579910000000,  0.058420090000000,  0.441579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.191579910000000,  0.558420090000000,  0.441579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.691579910000000,  0.558420090000000,  0.441579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.191579910000000,  0.058420090000000,  0.941579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.691579910000000,  0.058420090000000,  0.941579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.191579910000000,  0.558420090000000,  0.941579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.691579910000000,  0.558420090000000,  0.941579910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.058420090000000,  0.441579910000000,  0.191579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.558420090000000,  0.441579910000000,  0.191579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.058420090000000,  0.941579910000000,  0.191579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.558420090000000,  0.941579910000000,  0.191579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.058420090000000,  0.441579910000000,  0.691579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.558420090000000,  0.441579910000000,  0.691579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.058420090000000,  0.941579910000000,  0.691579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.558420090000000,  0.941579910000000,  0.691579910000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 17    coordinates: [  0.441579910000000,  0.191579910000000,  0.058420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.941579910000000,  0.191579910000000,  0.058420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.441579910000000,  0.691579910000000,  0.058420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.941579910000000,  0.691579910000000,  0.058420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.441579910000000,  0.191579910000000,  0.558420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.941579910000000,  0.191579910000000,  0.558420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.441579910000000,  0.691579910000000,  0.558420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.941579910000000,  0.691579910000000,  0.558420090000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.308420090000000,  0.308420090000000,  0.308420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.808420090000000,  0.308420090000000,  0.308420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.308420090000000,  0.808420090000000,  0.308420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.808420090000000,  0.808420090000000,  0.308420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.308420090000000,  0.308420090000000,  0.808420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.808420090000000,  0.308420090000000,  0.808420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.308420090000000,  0.808420090000000,  0.808420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.808420090000000,  0.808420090000000,  0.808420090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: Sb # 33    coordinates: [  0.187972970000000,  0.187972970000000,  0.187972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.687972970000000,  0.187972970000000,  0.187972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 35    coordinates: [  0.187972970000000,  0.687972970000000,  0.187972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 36    coordinates: [  0.687972970000000,  0.687972970000000,  0.187972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 37    coordinates: [  0.187972970000000,  0.187972970000000,  0.687972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 38    coordinates: [  0.687972970000000,  0.187972970000000,  0.687972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 39    coordinates: [  0.187972970000000,  0.687972970000000,  0.687972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 40    coordinates: [  0.687972970000000,  0.687972970000000,  0.687972970000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 41    coordinates: [  0.062027030000000,  0.312027030000000,  0.437972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 42    coordinates: [  0.562027030000000,  0.312027030000000,  0.437972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 43    coordinates: [  0.062027030000000,  0.812027030000000,  0.437972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 44    coordinates: [  0.562027030000000,  0.812027030000000,  0.437972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 45    coordinates: [  0.062027030000000,  0.312027030000000,  0.937972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 46    coordinates: [  0.562027030000000,  0.312027030000000,  0.937972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 47    coordinates: [  0.062027030000000,  0.812027030000000,  0.937972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 48    coordinates: [  0.562027030000000,  0.812027030000000,  0.937972970000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 49    coordinates: [  0.437972970000000,  0.062027030000000,  0.312027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.937972970000000,  0.062027030000000,  0.312027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 51    coordinates: [  0.437972970000000,  0.562027030000000,  0.312027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 52    coordinates: [  0.937972970000000,  0.562027030000000,  0.312027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 53    coordinates: [  0.437972970000000,  0.062027030000000,  0.812027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 54    coordinates: [  0.937972970000000,  0.062027030000000,  0.812027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 55    coordinates: [  0.437972970000000,  0.562027030000000,  0.812027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 56    coordinates: [  0.937972970000000,  0.562027030000000,  0.812027030000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 57    coordinates: [  0.312027030000000,  0.437972970000000,  0.062027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 58    coordinates: [  0.812027030000000,  0.437972970000000,  0.062027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 59    coordinates: [  0.312027030000000,  0.937972970000000,  0.062027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 60    coordinates: [  0.812027030000000,  0.937972970000000,  0.062027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 61    coordinates: [  0.312027030000000,  0.437972970000000,  0.562027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 62    coordinates: [  0.812027030000000,  0.437972970000000,  0.562027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 63    coordinates: [  0.312027030000000,  0.937972970000000,  0.562027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 64    coordinates: [  0.812027030000000,  0.937972970000000,  0.562027030000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Ir # 65    coordinates: [  0.492365210000000,  0.257634790000000,  0.242365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 66    coordinates: [  0.992365210000000,  0.257634790000000,  0.242365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 67    coordinates: [  0.492365210000000,  0.757634790000000,  0.242365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 68    coordinates: [  0.992365210000000,  0.757634790000000,  0.242365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 69    coordinates: [  0.492365210000000,  0.257634790000000,  0.742365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 70    coordinates: [  0.992365210000000,  0.257634790000000,  0.742365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 71    coordinates: [  0.492365210000000,  0.757634790000000,  0.742365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 72    coordinates: [  0.992365210000000,  0.757634790000000,  0.742365210000000 ]    mass: 192.217000    reduced_to: 65  - symbol: Ir # 73    coordinates: [  0.257634790000000,  0.242365210000000,  0.492365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 74    coordinates: [  0.757634790000000,  0.242365210000000,  0.492365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 75    coordinates: [  0.257634790000000,  0.742365210000000,  0.492365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 76    coordinates: [  0.757634790000000,  0.742365210000000,  0.492365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 77    coordinates: [  0.257634790000000,  0.242365210000000,  0.992365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 78    coordinates: [  0.757634790000000,  0.242365210000000,  0.992365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 79    coordinates: [  0.257634790000000,  0.742365210000000,  0.992365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 80    coordinates: [  0.757634790000000,  0.742365210000000,  0.992365210000000 ]    mass: 192.217000    reduced_to: 73  - symbol: Ir # 81    coordinates: [  0.242365210000000,  0.492365210000000,  0.257634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 82    coordinates: [  0.742365210000000,  0.492365210000000,  0.257634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 83    coordinates: [  0.242365210000000,  0.992365210000000,  0.257634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 84    coordinates: [  0.742365210000000,  0.992365210000000,  0.257634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 85    coordinates: [  0.242365210000000,  0.492365210000000,  0.757634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 86    coordinates: [  0.742365210000000,  0.492365210000000,  0.757634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 87    coordinates: [  0.242365210000000,  0.992365210000000,  0.757634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 88    coordinates: [  0.742365210000000,  0.992365210000000,  0.757634790000000 ]    mass: 192.217000    reduced_to: 81  - symbol: Ir # 89    coordinates: [  0.007634790000000,  0.007634790000000,  0.007634790000000 ]    mass: 192.217000    reduced_to: 89  - symbol: Ir # 90    coordinates: [  0.507634790000000,  0.007634790000000,  0.007634790000000 ]    mass: 192.217000    reduced_to: 89  - symbol: Ir # 91    coordinates: [  0.007634790000000,  0.507634790000000,  0.007634790000000 ]    mass: 192.217000    reduced_to: 89  - symbol: Ir # 92    coordinates: [  0.507634790000000,  0.507634790000000,  0.007634790000000 ]    mass: 192.217000    reduced_to: 89  - symbol: Ir # 93    coordinates: [  0.007634790000000,  0.007634790000000,  0.507634790000000 ]    mass: 192.217000    reduced_to: 89  - symbol: Ir # 94    coordinates: [  0.507634790000000,  0.007634790000000,  0.507634790000000 ]    mass: 192.217000    reduced_to: 89  - symbol: Ir # 95    coordinates: [  0.007634790000000,  0.507634790000000,  0.507634790000000 ]    mass: 192.217000    reduced_to: 89  - symbol: Ir # 96    coordinates: [  0.507634790000000,  0.507634790000000,  0.507634790000000 ]    mass: 192.217000    reduced_to: 89born_effective_charge:- # 1 (S)  - [  0.313671810000000, -0.537025820000000, -0.071810870000000 ]  - [  0.071810870000000,  0.313671810000000, -0.537025820000000 ]  - [  0.537025820000000,  0.071810860000000,  0.313671810000000 ]- # 2 (S)  - [  0.313671810000000, -0.537025820000000,  0.071810870000000 ]  - [  0.071810870000000,  0.313671810000000,  0.537025820000000 ]  - [ -0.537025820000000, -0.071810860000000,  0.313671810000000 ]- # 3 (S)  - [  0.313671810000000,  0.537025820000000,  0.071810870000000 ]  - [ -0.071810870000000,  0.313671810000000, -0.537025820000000 ]  - [ -0.537025820000000,  0.071810860000000,  0.313671810000000 ]- # 4 (S)  - [  0.313671810000000,  0.537025820000000, -0.071810870000000 ]  - [ -0.071810870000000,  0.313671810000000,  0.537025820000000 ]  - [  0.537025820000000, -0.071810860000000,  0.313671810000000 ]- # 5 (Sb)  - [  3.686108310000000,  0.121009590000000,  0.306868360000000 ]  - [  0.306868360000000,  3.686108310000000,  0.121009600000000 ]  - [  0.121009590000000,  0.306868360000000,  3.686108310000000 ]- # 6 (Sb)  - [  3.686108310000000,  0.121009590000000, -0.306868360000000 ]  - [  0.306868360000000,  3.686108310000000, -0.121009600000000 ]  - [ -0.121009590000000, -0.306868360000000,  3.686108310000000 ]- # 7 (Sb)  - [  3.686108310000000, -0.121009590000000, -0.306868360000000 ]  - [ -0.306868360000000,  3.686108310000000,  0.121009600000000 ]  - [ -0.121009590000000,  0.306868360000000,  3.686108310000000 ]- # 8 (Sb)  - [  3.686108310000000, -0.121009590000000,  0.306868360000000 ]  - [ -0.306868360000000,  3.686108310000000, -0.121009600000000 ]  - [  0.121009590000000, -0.306868360000000,  3.686108310000000 ]- # 9 (Ir)  - [ -3.999780120000000,  0.799624490000000, -0.688533310000000 ]  - [  0.688533310000000, -3.999780120000000,  0.799624490000000 ]  - [ -0.799624490000000,  0.688533310000000, -3.999780120000000 ]- # 10 (Ir)  - [ -3.999780120000000,  0.799624490000000,  0.688533310000000 ]  - [  0.688533310000000, -3.999780120000000, -0.799624490000000 ]  - [  0.799624490000000, -0.688533310000000, -3.999780120000000 ]- # 11 (Ir)  - [ -3.999780120000000, -0.799624490000000,  0.688533310000000 ]  - [ -0.688533310000000, -3.999780120000000,  0.799624490000000 ]  - [  0.799624490000000,  0.688533310000000, -3.999780120000000 ]- # 12 (Ir)  - [ -3.999780120000000, -0.799624490000000, -0.688533310000000 ]  - [ -0.688533310000000, -3.999780120000000, -0.799624490000000 ]  - [ -0.799624490000000, -0.688533310000000, -3.999780120000000 ]dielectric_constant:  - [ 16.850427230000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 16.850427230000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 16.850427230000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1328144800000000,  0.0164267500000000, -0.0165336500000000 ]  - [  -0.0102209500000000,  0.0113638700000000, -0.0111753000000000 ]  - [  -0.0101059600000000,  0.0111714500000000, -0.0101371400000000 ]  - [  -0.0112369700000000,  0.0109536600000000, -0.0103023100000000 ]  - [  -0.0099815700000000,  0.0101380400000000, -0.0113581400000000 ]  - [  -0.0109154200000000,  0.0105050100000000, -0.0109529900000000 ]  - [  -0.0109838400000000,  0.0103030700000000, -0.0105051800000000 ]  - [  -0.0105792900000000,  0.0105264600000000, -0.0105271900000000 ]  - [   0.0106015900000000, -0.0100466500000000, -0.0105794300000000 ]  - [   0.0107193600000000, -0.0106095400000000, -0.0105669600000000 ]  - [   0.0094491400000000, -0.0093062400000000, -0.0084769300000000 ]  - [   0.0103900300000000, -0.0104909900000000, -0.0107026300000000 ]  - [   0.0106027900000000, -0.0105138700000000, -0.0105601200000000 ]  - [   0.0107193000000000, -0.0105450500000000, -0.0103089800000000 ]  - [   0.0094578800000000, -0.0096777600000000, -0.0135741700000000 ]  - [   0.0103861000000000, -0.0107537900000000, -0.0111785800000000 ]  - [  -0.0103947800000000, -0.0105767800000000,  0.0103954700000000 ]  - [  -0.0103932300000000, -0.0105617000000000,  0.0107542500000000 ]  - [  -0.0105742300000000, -0.0105658700000000,  0.0105564200000000 ]  - [  -0.0105730000000000, -0.0103111900000000,  0.0103647400000000 ]  - [  -0.0075014300000000, -0.0084958200000000,  0.0127148700000000 ]  - [  -0.0075529200000000, -0.0135612800000000,  0.0088547600000000 ]  - [  -0.0101356800000000, -0.0106961400000000,  0.0108930300000000 ]  - [  -0.0101360300000000, -0.0111738300000000,  0.0106360600000000 ]  - [   0.0105573900000000,  0.0127039400000000,  0.0096647300000000 ]  - [   0.0110225100000000,  0.0103962700000000,  0.0105148500000000 ]  - [   0.0105668100000000,  0.0088366500000000,  0.0093091900000000 ]  - [   0.0110230800000000,  0.0107560700000000,  0.0100408700000000 ]  - [   0.0106291900000000,  0.0108919600000000,  0.0107556200000000 ]  - [   0.0107810400000000,  0.0105592600000000,  0.0105456100000000 ]  - [   0.0106293100000000,  0.0106344400000000,  0.0104840200000000 ]  - [   0.0107816800000000,  0.0103635900000000,  0.0106082900000000 ]  - [  -0.0042350100000000, -0.0018998500000000, -0.0034155500000000 ]  - [  -0.0018582600000000, -0.0024306200000000, -0.0022562800000000 ]  - [  -0.0027591300000000, -0.0019841000000000, -0.0024641200000000 ]  - [  -0.0020807200000000, -0.0020734600000000, -0.0023012600000000 ]  - [  -0.0048359300000000, -0.0028980700000000, -0.0017387800000000 ]  - [  -0.0020840100000000, -0.0019839400000000, -0.0024059800000000 ]  - [  -0.0023980600000000, -0.0024747400000000, -0.0022298400000000 ]  - [  -0.0023228400000000, -0.0024172600000000, -0.0019387300000000 ]  - [   0.0016793300000000, -0.0015496800000000, -0.0021399900000000 ]  - [   0.0029051600000000,  0.0022787400000000, -0.0023528400000000 ]  - [   0.0027298600000000,  0.0099513300000000, -0.0029133300000000 ]  - [   0.0018941500000000,  0.0025315100000000, -0.0020354200000000 ]  - [   0.0019444400000000,  0.0022135500000000, -0.0023058200000000 ]  - [   0.0022595000000000,  0.0022933900000000, -0.0022002900000000 ]  - [   0.0021063300000000,  0.0023475200000000, -0.0020262300000000 ]  - [   0.0022797700000000,  0.0020828400000000, -0.0021804400000000 ]  - [   0.0066766000000000,  0.0013619300000000, -0.0013734900000000 ]  - [   0.0055767800000000,  0.0005867200000000,  0.0087779100000000 ]  - [  -0.0022635900000000,  0.0022648300000000,  0.0021477500000000 ]  - [  -0.0018098600000000,  0.0025701300000000,  0.0021292700000000 ]  - [  -0.0022629400000000,  0.0022673200000000,  0.0027133100000000 ]  - [  -0.0015174400000000,  0.0022879100000000,  0.0023197600000000 ]  - [  -0.0023649200000000,  0.0023105900000000,  0.0023041500000000 ]  - [  -0.0020853900000000,  0.0022653000000000,  0.0022318900000000 ]  - [   0.0021014300000000, -0.0020770200000000,  0.0020395200000000 ]  - [   0.0025145800000000, -0.0022633500000000,  0.0022265800000000 ]  - [  -0.0004922800000000, -0.0028732100000000, -0.0003969900000000 ]  - [   0.0028167300000000, -0.0024115900000000,  0.0027223500000000 ]  - [  -0.0007148600000000,  0.0011916600000000,  0.0032274900000000 ]  - [   0.0026041700000000, -0.0025390400000000,  0.0024778500000000 ]  - [   0.0258651800000000, -0.0231146800000000,  0.0227835400000000 ]  - [   0.0084395200000000,  0.0012963300000000, -0.0009541200000000 ]  - [  -0.0052353300000000,  0.0042915200000000, -0.0039091400000000 ]  - [  -0.0050343300000000,  0.0047460200000000, -0.0052437200000000 ]  - [  -0.0043677000000000,  0.0046403000000000, -0.0045375300000000 ]  - [  -0.0044727200000000,  0.0029962500000000, -0.0046622900000000 ]  - [  -0.0043954900000000,  0.0043196800000000, -0.0044662100000000 ]  - [  -0.0046100900000000,  0.0048528000000000, -0.0044944700000000 ]  - [  -0.0042766500000000,  0.0044049900000000, -0.0044135500000000 ]  - [  -0.0043803700000000,  0.0042882500000000, -0.0043295800000000 ]  - [   0.0253134700000000, -0.0027361800000000, -0.0056620100000000 ]  - [   0.0043392600000000, -0.0038473900000000, -0.0043980700000000 ]  - [   0.0036459700000000, -0.0042107400000000, -0.0055251100000000 ]  - [   0.0058002500000000, -0.0039277100000000, -0.0048021100000000 ]  - [   0.0045368000000000, -0.0046492700000000, -0.0041883800000000 ]  - [   0.0042324200000000, -0.0044423200000000, -0.0047046800000000 ]  - [   0.0050623900000000, -0.0045592200000000, -0.0047236000000000 ]  - [   0.0043087100000000, -0.0043549100000000, -0.0045839600000000 ]  - [  -0.0044163900000000, -0.0042206200000000,  0.0047352600000000 ]  - [  -0.0046628700000000, -0.0044118600000000,  0.0046114600000000 ]  - [   0.0161941300000000, -0.0045107100000000,  0.0006614200000000 ]  - [  -0.0046503300000000, -0.0043602400000000,  0.0040191200000000 ]  - [  -0.0037384700000000, -0.0041437700000000,  0.0045042400000000 ]  - [  -0.0044606600000000, -0.0044914400000000,  0.0043705700000000 ]  - [  -0.0040562000000000, -0.0024428000000000,  0.0041919600000000 ]  - [  -0.0033713300000000, -0.0038391800000000,  0.0045004600000000 ]  - [   0.0046388800000000,  0.0040340900000000,  0.0036082600000000 ]  - [   0.0045698700000000,  0.0043051700000000,  0.0046854700000000 ]  - [   0.0044773700000000,  0.0042780000000000,  0.0045516500000000 ]  - [   0.0043766700000000,  0.0043471300000000,  0.0044212000000000 ]  - [   0.0339777500000000,  0.0075649000000000,  0.0026501400000000 ]  - [   0.0090067800000000,  0.0020660000000000,  0.0063158000000000 ]  - [   0.0045605000000000,  0.0046082100000000,  0.0045128700000000 ]  - [   0.0045620000000000,  0.0036500600000000,  0.0041796400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1131515700000000,  0.0057099700000000, -0.0058189700000000 ]  - [  -0.0108961200000000,  0.0097773600000000, -0.0099573300000000 ]  - [  -0.0110186400000000,  0.0099532800000000, -0.0109845400000000 ]  - [  -0.0098861400000000,  0.0101675900000000, -0.0108181800000000 ]  - [  -0.0111385800000000,  0.0109852700000000, -0.0097721400000000 ]  - [  -0.0102038000000000,  0.0106175800000000, -0.0101668400000000 ]  - [  -0.0101364600000000,  0.0108192200000000, -0.0106175500000000 ]  - [  -0.0105422200000000,  0.0105938300000000, -0.0105935600000000 ]  - [   0.0105176200000000, -0.0110850100000000, -0.0105423000000000 ]  - [   0.0104027700000000, -0.0105103400000000, -0.0105538300000000 ]  - [   0.0116672000000000, -0.0117981900000000, -0.0126022900000000 ]  - [   0.0107446800000000, -0.0106390100000000, -0.0104369000000000 ]  - [   0.0105185000000000, -0.0106066300000000, -0.0105573500000000 ]  - [   0.0104026300000000, -0.0105761800000000, -0.0108107500000000 ]  - [   0.0116756700000000, -0.0114753300000000, -0.0075003200000000 ]  - [   0.0107417800000000, -0.0103650700000000, -0.0099477300000000 ]  - [  -0.0107271600000000, -0.0105407700000000,  0.0107250700000000 ]  - [  -0.0107261400000000, -0.0105591800000000,  0.0103616400000000 ]  - [  -0.0105466300000000, -0.0105525900000000,  0.0105619900000000 ]  - [  -0.0105459700000000, -0.0108129500000000,  0.0107588600000000 ]  - [  -0.0135890400000000, -0.0126216600000000,  0.0084289500000000 ]  - [  -0.0136401500000000, -0.0074877400000000,  0.0123091400000000 ]  - [  -0.0109845300000000, -0.0104300100000000,  0.0102281300000000 ]  - [  -0.0109843600000000, -0.0099433000000000,  0.0104863600000000 ]  - [   0.0105475900000000,  0.0084184800000000,  0.0114619800000000 ]  - [   0.0100911800000000,  0.0107257000000000,  0.0106069000000000 ]  - [   0.0105572100000000,  0.0122905400000000,  0.0118012400000000 ]  - [   0.0100911200000000,  0.0103631200000000,  0.0110787400000000 ]  - [   0.0104930100000000,  0.0102271600000000,  0.0103674600000000 ]  - [   0.0103383000000000,  0.0105635300000000,  0.0105771500000000 ]  - [   0.0104929200000000,  0.0104849500000000,  0.0106321500000000 ]  - [   0.0103382200000000,  0.0107578100000000,  0.0105094500000000 ]  - [  -0.0002510100000000, -0.0026168800000000, -0.0010123000000000 ]  - [  -0.0026211300000000, -0.0020467900000000, -0.0022210800000000 ]  - [  -0.0017157100000000, -0.0024950800000000, -0.0020136200000000 ]  - [  -0.0024016600000000, -0.0024037100000000, -0.0021784200000000 ]  - [   0.0003776600000000, -0.0015877400000000, -0.0027959600000000 ]  - [  -0.0024037000000000, -0.0024975300000000, -0.0020765700000000 ]  - [  -0.0020776700000000, -0.0020080100000000, -0.0022439400000000 ]  - [  -0.0021588200000000, -0.0020585900000000, -0.0025406200000000 ]  - [   0.0028639000000000,  0.0059917200000000, -0.0023646000000000 ]  - [   0.0015724000000000,  0.0021924300000000, -0.0021214900000000 ]  - [   0.0017897100000000, -0.0055515600000000, -0.0015774100000000 ]  - [   0.0025716600000000,  0.0019631900000000, -0.0024400400000000 ]  - [   0.0025371500000000,  0.0022624700000000, -0.0021715400000000 ]  - [   0.0022172100000000,  0.0021833900000000, -0.0022794500000000 ]  - [   0.0023746600000000,  0.0021326400000000, -0.0024524300000000 ]  - [   0.0021979000000000,  0.0023967300000000, -0.0022996900000000 ]  - [  -0.0110579800000000,  0.0031077600000000,  0.0057946800000000 ]  - [  -0.0101797900000000,  0.0039198900000000, -0.0044607700000000 ]  - [  -0.0022130700000000,  0.0022174900000000,  0.0023287000000000 ]  - [  -0.0026725500000000,  0.0019051900000000,  0.0023500000000000 ]  - [  -0.0022143400000000,  0.0022128800000000,  0.0017585400000000 ]  - [  -0.0029659600000000,  0.0021989200000000,  0.0021661500000000 ]  - [  -0.0021117000000000,  0.0021697600000000,  0.0021742800000000 ]  - [  -0.0023940000000000,  0.0022117100000000,  0.0022473600000000 ]  - [   0.0023785700000000, -0.0024061400000000,  0.0024411600000000 ]  - [   0.0019626100000000, -0.0022173800000000,  0.0022523200000000 ]  - [   0.0049655400000000, -0.0015813800000000,  0.0049069900000000 ]  - [   0.0016585900000000, -0.0020671300000000,  0.0017558200000000 ]  - [   0.0051629900000000, -0.0056917400000000,  0.0012453800000000 ]  - [   0.0018716200000000, -0.0019410800000000,  0.0020016900000000 ]  - [  -0.0210126100000000,  0.0181352300000000, -0.0177764000000000 ]  - [  -0.0041335900000000, -0.0058495500000000,  0.0054843300000000 ]  - [  -0.0036096000000000,  0.0045486300000000, -0.0049291000000000 ]  - [  -0.0038134400000000,  0.0041090300000000, -0.0035897100000000 ]  - [  -0.0044637600000000,  0.0041877000000000, -0.0043025300000000 ]  - [  -0.0043682200000000,  0.0058597900000000, -0.0041723200000000 ]  - [  -0.0044385700000000,  0.0045205500000000, -0.0043709800000000 ]  - [  -0.0042275500000000,  0.0039796100000000, -0.0043428800000000 ]  - [  -0.0045583300000000,  0.0044293300000000, -0.0044205800000000 ]  - [  -0.0044582200000000,  0.0045514600000000, -0.0045115700000000 ]  - [  -0.0162728900000000, -0.0056895300000000, -0.0029904400000000 ]  - [   0.0045095600000000, -0.0049987000000000, -0.0044451600000000 ]  - [   0.0051820100000000, -0.0046052300000000, -0.0033207600000000 ]  - [   0.0030347000000000, -0.0049175200000000, -0.0040407700000000 ]  - [   0.0043030300000000, -0.0041853200000000, -0.0046525900000000 ]  - [   0.0046067700000000, -0.0043961400000000, -0.0041337000000000 ]  - [   0.0037720300000000, -0.0042806600000000, -0.0041078900000000 ]  - [   0.0045314300000000, -0.0044838200000000, -0.0042523200000000 ]  - [  -0.0044236200000000, -0.0046156900000000,  0.0041017600000000 ]  - [  -0.0041749600000000, -0.0044243700000000,  0.0042265000000000 ]  - [  -0.0249238800000000, -0.0045134400000000,  0.0078860300000000 ]  - [  -0.0041875300000000, -0.0044792400000000,  0.0048393700000000 ]  - [  -0.0051015800000000, -0.0046998500000000,  0.0043315600000000 ]  - [  -0.0043771800000000, -0.0043437900000000,  0.0044671600000000 ]  - [  -0.0047966700000000, -0.0063836400000000,  0.0046423600000000 ]  - [  -0.0054731800000000, -0.0050015600000000,  0.0043391700000000 ]  - [   0.0041965400000000,  0.0048022200000000,  0.0052375300000000 ]  - [   0.0042683200000000,  0.0045322600000000,  0.0041557100000000 ]  - [   0.0043600000000000,  0.0045624900000000,  0.0042864600000000 ]  - [   0.0044614100000000,  0.0044901400000000,  0.0044173300000000 ]  - [  -0.0272124900000000,  0.0006780800000000,  0.0069768800000000 ]  - [  -0.0000088700000000,  0.0067220900000000,  0.0025924000000000 ]  - [   0.0042680400000000,  0.0042341200000000,  0.0043330900000000 ]  - [   0.0042737800000000,  0.0051785200000000,  0.0046543100000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0125522800000000,  0.0104536200000000, -0.0089098800000000 ]  - [  -0.0101787500000000,  0.0106289200000000, -0.0108905100000000 ]  - [  -0.0110801100000000,  0.0106761600000000, -0.0106053500000000 ]  - [  -0.0103995200000000,  0.0105205000000000, -0.0105876600000000 ]  - [  -0.0131715900000000,  0.0112433400000000, -0.0096738200000000 ]  - [  -0.0104000200000000,  0.0103469700000000, -0.0105851400000000 ]  - [  -0.0107194700000000,  0.0103579200000000, -0.0105873200000000 ]  - [  -0.0106408100000000,  0.0105001700000000, -0.0106308000000000 ]  - [   0.0099895400000000, -0.0171655300000000, -0.0102029600000000 ]  - [   0.0112298100000000, -0.0106360200000000, -0.0103022100000000 ]  - [   0.0110457600000000, -0.0069775600000000, -0.0112168300000000 ]  - [   0.0102231300000000, -0.0110396700000000, -0.0107941800000000 ]  - [   0.0102650300000000, -0.0104503100000000, -0.0107515100000000 ]  - [   0.0105827200000000, -0.0105519600000000, -0.0103960000000000 ]  - [   0.0104265400000000, -0.0104688000000000, -0.0103051600000000 ]  - [   0.0106024200000000, -0.0106261600000000, -0.0107415400000000 ]  - [  -0.0026386200000000, -0.0117731800000000,  0.0067532600000000 ]  - [  -0.0017509900000000, -0.0100379200000000,  0.0182538000000000 ]  - [  -0.0101310400000000, -0.0105792400000000,  0.0105343000000000 ]  - [  -0.0105860500000000, -0.0107239600000000,  0.0106683900000000 ]  - [  -0.0098401200000000, -0.0107844400000000,  0.0106028500000000 ]  - [  -0.0105819900000000, -0.0105514300000000,  0.0108397800000000 ]  - [  -0.0104055000000000, -0.0106227400000000,  0.0106151100000000 ]  - [  -0.0106865200000000, -0.0102608800000000,  0.0104035200000000 ]  - [   0.0341727700000000,  0.0311561600000000,  0.0314977400000000 ]  - [   0.0167572100000000,  0.0079357900000000,  0.0071568300000000 ]  - [   0.0076188800000000,  0.0073471000000000,  0.0112011400000000 ]  - [   0.0109255600000000,  0.0110418100000000,  0.0103971700000000 ]  - [   0.0078244600000000,  0.0115525100000000,  0.0069892500000000 ]  - [   0.0111368400000000,  0.0103614800000000,  0.0108580000000000 ]  - 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