# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a996b5e-79e2-4c25-9aa7-9416b455a2c3/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 SnF2 / P4_12_12 (92) / materials id 7457](https://mdr.nims.go.jp/datasets/67a7730a-a7f7-46ed-b2df-014fa3da8f49)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.050231800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.050231800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.178505550000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.749705170000000,  0.860428310000000,  0.324971070000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.250294830000000,  0.139571690000000,  0.824971070000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.860428310000000,  0.749705170000000,  0.675028930000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.360428310000000,  0.750294830000000,  0.074971070000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.139571690000000,  0.250294830000000,  0.175028930000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.249705170000000,  0.639571690000000,  0.425028930000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.750294830000000,  0.360428310000000,  0.925028930000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.639571690000000,  0.249705170000000,  0.574971070000000 ]    mass: 18.998403  - symbol: Sn # 9    coordinates: [  0.018336060000000,  0.018336060000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 10    coordinates: [  0.481663940000000,  0.518336060000000,  0.750000000000000 ]    mass: 118.710000  - symbol: Sn # 11    coordinates: [  0.518336060000000,  0.481663940000000,  0.250000000000000 ]    mass: 118.710000  - symbol: Sn # 12    coordinates: [  0.981663940000000,  0.981663940000000,  0.000000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.198010713092417,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.198010713092417,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.122271727259511 ] # c*unit_cell:  lattice:  - [     5.050231800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.050231800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.178505550000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.749705170000000,  0.860428310000000,  0.324971070000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.250294830000000,  0.139571690000000,  0.824971070000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.860428310000000,  0.749705170000000,  0.675028930000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.360428310000000,  0.750294830000000,  0.074971070000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.139571690000000,  0.250294830000000,  0.175028930000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.249705170000000,  0.639571690000000,  0.425028930000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.750294830000000,  0.360428310000000,  0.925028930000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.639571690000000,  0.249705170000000,  0.574971070000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.018336060000000,  0.018336060000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.481663940000000,  0.518336060000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.518336060000000,  0.481663940000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 12    coordinates: [  0.981663940000000,  0.981663940000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 12supercell:  lattice:  - [    10.100463599999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.100463599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.357011100000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.374852585000000,  0.430214155000000,  0.162485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.874852585000000,  0.430214155000000,  0.162485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.374852585000000,  0.930214155000000,  0.162485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.874852585000000,  0.930214155000000,  0.162485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.374852585000000,  0.430214155000000,  0.662485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.874852585000000,  0.430214155000000,  0.662485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.374852585000000,  0.930214155000000,  0.662485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.874852585000000,  0.930214155000000,  0.662485535000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.125147415000000,  0.069785845000000,  0.412485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.625147415000000,  0.069785845000000,  0.412485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.125147415000000,  0.569785845000000,  0.412485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.625147415000000,  0.569785845000000,  0.412485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.125147415000000,  0.069785845000000,  0.912485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.625147415000000,  0.069785845000000,  0.912485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.125147415000000,  0.569785845000000,  0.912485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.625147415000000,  0.569785845000000,  0.912485535000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.430214155000000,  0.374852585000000,  0.337514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.930214155000000,  0.374852585000000,  0.337514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.430214155000000,  0.874852585000000,  0.337514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.930214155000000,  0.874852585000000,  0.337514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.430214155000000,  0.374852585000000,  0.837514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.930214155000000,  0.374852585000000,  0.837514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.430214155000000,  0.874852585000000,  0.837514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.930214155000000,  0.874852585000000,  0.837514465000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.180214155000000,  0.375147415000000,  0.037485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.680214155000000,  0.375147415000000,  0.037485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.180214155000000,  0.875147415000000,  0.037485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.680214155000000,  0.875147415000000,  0.037485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.180214155000000,  0.375147415000000,  0.537485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.680214155000000,  0.375147415000000,  0.537485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.180214155000000,  0.875147415000000,  0.537485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.680214155000000,  0.875147415000000,  0.537485535000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.069785845000000,  0.125147415000000,  0.087514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.569785845000000,  0.125147415000000,  0.087514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.069785845000000,  0.625147415000000,  0.087514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.569785845000000,  0.625147415000000,  0.087514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.069785845000000,  0.125147415000000,  0.587514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.569785845000000,  0.125147415000000,  0.587514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.069785845000000,  0.625147415000000,  0.587514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.569785845000000,  0.625147415000000,  0.587514465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.124852585000000,  0.319785845000000,  0.212514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.624852585000000,  0.319785845000000,  0.212514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.124852585000000,  0.819785845000000,  0.212514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.624852585000000,  0.819785845000000,  0.212514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.124852585000000,  0.319785845000000,  0.712514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 46    coordinates: [  0.624852585000000,  0.319785845000000,  0.712514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 47    coordinates: [  0.124852585000000,  0.819785845000000,  0.712514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.624852585000000,  0.819785845000000,  0.712514465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 49    coordinates: [  0.375147415000000,  0.180214155000000,  0.462514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.875147415000000,  0.180214155000000,  0.462514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.375147415000000,  0.680214155000000,  0.462514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.875147415000000,  0.680214155000000,  0.462514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.375147415000000,  0.180214155000000,  0.962514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.875147415000000,  0.180214155000000,  0.962514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.375147415000000,  0.680214155000000,  0.962514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.875147415000000,  0.680214155000000,  0.962514465000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.319785845000000,  0.124852585000000,  0.287485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.819785845000000,  0.124852585000000,  0.287485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.319785845000000,  0.624852585000000,  0.287485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.819785845000000,  0.624852585000000,  0.287485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.319785845000000,  0.124852585000000,  0.787485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 62    coordinates: [  0.819785845000000,  0.124852585000000,  0.787485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 63    coordinates: [  0.319785845000000,  0.624852585000000,  0.787485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 64    coordinates: [  0.819785845000000,  0.624852585000000,  0.787485535000000 ]    mass: 18.998403    reduced_to: 57  - symbol: Sn # 65    coordinates: [  0.009168030000000,  0.009168030000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 66    coordinates: [  0.509168030000000,  0.009168030000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 67    coordinates: [  0.009168030000000,  0.509168030000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 68    coordinates: [  0.509168030000000,  0.509168030000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 69    coordinates: [  0.009168030000000,  0.009168030000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 70    coordinates: [  0.509168030000000,  0.009168030000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 71    coordinates: [  0.009168030000000,  0.509168030000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 72    coordinates: [  0.509168030000000,  0.509168030000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 73    coordinates: [  0.240831970000000,  0.259168030000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.740831970000000,  0.259168030000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 75    coordinates: [  0.240831970000000,  0.759168030000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 76    coordinates: [  0.740831970000000,  0.759168030000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 77    coordinates: [  0.240831970000000,  0.259168030000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 78    coordinates: [  0.740831970000000,  0.259168030000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 79    coordinates: [  0.240831970000000,  0.759168030000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 80    coordinates: [  0.740831970000000,  0.759168030000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 81    coordinates: [  0.259168030000000,  0.240831970000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 82    coordinates: [  0.759168030000000,  0.240831970000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 83    coordinates: [  0.259168030000000,  0.740831970000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 84    coordinates: [  0.759168030000000,  0.740831970000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 85    coordinates: [  0.259168030000000,  0.240831970000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 86    coordinates: [  0.759168030000000,  0.240831970000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 87    coordinates: [  0.259168030000000,  0.740831970000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 88    coordinates: [  0.759168030000000,  0.740831970000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 81  - symbol: Sn # 89    coordinates: [  0.490831970000000,  0.490831970000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 89  - symbol: Sn # 90    coordinates: [  0.990831970000000,  0.490831970000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 89  - symbol: Sn # 91    coordinates: [  0.490831970000000,  0.990831970000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 89  - symbol: Sn # 92    coordinates: [  0.990831970000000,  0.990831970000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 89  - symbol: Sn # 93    coordinates: [  0.490831970000000,  0.490831970000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 89  - symbol: Sn # 94    coordinates: [  0.990831970000000,  0.490831970000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 89  - symbol: Sn # 95    coordinates: [  0.490831970000000,  0.990831970000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 89  - symbol: Sn # 96    coordinates: [  0.990831970000000,  0.990831970000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 89born_effective_charge:- # 1 (F)  - [ -1.456841660000000, -0.932196980000000, -0.575235750000000 ]  - [ -0.720256840000000, -1.656504550000000, -0.445308240000000 ]  - [ -0.665434890000000, -0.669370720000000, -1.566641250000000 ]- # 2 (F)  - [ -1.456841660000000, -0.932196980000000,  0.575235750000000 ]  - [ -0.720256840000000, -1.656504550000000,  0.445308240000000 ]  - [  0.665434890000000,  0.669370720000000, -1.566641250000000 ]- # 3 (F)  - [ -1.656504550000000, -0.720256840000000,  0.445308240000000 ]  - [ -0.932196980000000, -1.456841660000000,  0.575235750000000 ]  - [  0.669370720000000,  0.665434890000000, -1.566641250000000 ]- # 4 (F)  - [ -1.656504550000000,  0.720256840000000, -0.445308240000000 ]  - [  0.932196980000000, -1.456841660000000,  0.575235750000000 ]  - [ -0.669370720000000,  0.665434890000000, -1.566641250000000 ]- # 5 (F)  - [ -1.656504550000000, -0.720256840000000, -0.445308240000000 ]  - [ -0.932196980000000, -1.456841660000000, -0.575235750000000 ]  - [ -0.669370720000000, -0.665434890000000, -1.566641250000000 ]- # 6 (F)  - [ -1.456841660000000,  0.932196980000000,  0.575235750000000 ]  - [  0.720256840000000, -1.656504550000000, -0.445308240000000 ]  - [  0.665434890000000, -0.669370720000000, -1.566641250000000 ]- # 7 (F)  - [ -1.456841660000000,  0.932196980000000, -0.575235750000000 ]  - [  0.720256840000000, -1.656504550000000,  0.445308240000000 ]  - [ -0.665434890000000,  0.669370720000000, -1.566641250000000 ]- # 8 (F)  - [ -1.656504550000000,  0.720256840000000,  0.445308240000000 ]  - [  0.932196980000000, -1.456841660000000, -0.575235750000000 ]  - [  0.669370720000000, -0.665434890000000, -1.566641250000000 ]- # 9 (Sn)  - [  3.113346210000000, -0.389197420000000, -0.037212920000000 ]  - [ -0.389197420000000,  3.113346210000000,  0.037212920000000 ]  - [ -0.146485910000000,  0.146485910000000,  3.133282510000000 ]- # 10 (Sn)  - [  3.113346210000000,  0.389197420000000, -0.037212920000000 ]  - [  0.389197420000000,  3.113346210000000, -0.037212920000000 ]  - [ -0.146485910000000, -0.146485910000000,  3.133282510000000 ]- # 11 (Sn)  - [  3.113346210000000,  0.389197420000000,  0.037212920000000 ]  - [  0.389197420000000,  3.113346210000000,  0.037212920000000 ]  - [  0.146485910000000,  0.146485910000000,  3.133282510000000 ]- # 12 (Sn)  - [  3.113346210000000, -0.389197420000000,  0.037212920000000 ]  - [ -0.389197420000000,  3.113346210000000, -0.037212920000000 ]  - [  0.146485910000000, -0.146485910000000,  3.133282510000000 ]dielectric_constant:  - [  3.668534380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.668534380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.677829760000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0426169500000000, -0.0191714100000000, -0.0266740900000000 ]  - [   0.0012387600000000,  0.0001032100000000, -0.0000324600000000 ]  - [  -0.0015171000000000,  0.0000984100000000, -0.0012657500000000 ]  - [   0.0007345200000000,  0.0005419600000000,  0.0001062800000000 ]  - [   0.0000081800000000, -0.0000609900000000,  0.0003786200000000 ]  - [   0.0002645000000000,  0.0001013700000000,  0.0002619500000000 ]  - [   0.0001753100000000,  0.0001066200000000,  0.0002610600000000 ]  - [   0.0003004300000000,  0.0001921600000000,  0.0002964500000000 ]  - [  -0.0000207900000000,  0.0000001000000000, -0.0002476300000000 ]  - [  -0.0004373400000000, -0.0002416900000000,  0.0000073900000000 ]  - [  -0.0001763600000000, -0.0000340300000000, -0.0002941500000000 ]  - [   0.0007059300000000,  0.0005191700000000,  0.0044231000000000 ]  - [  -0.0000218600000000,  0.0000091700000000,  0.0005376200000000 ]  - [  -0.0004370700000000, -0.0002264900000000,  0.0003606900000000 ]  - [  -0.0001755200000000, -0.0002059200000000,  0.0004075500000000 ]  - [   0.0006940700000000,  0.0005761700000000, -0.0004445500000000 ]  - [  -0.0038577900000000, -0.0032768300000000,  0.0017378200000000 ]  - [   0.0009559300000000,  0.0006744600000000, -0.0008456900000000 ]  - [  -0.0001836700000000,  0.0006768900000000, -0.0001910300000000 ]  - [   0.0012837500000000,  0.0011575500000000, -0.0009968400000000 ]  - [  -0.0005557700000000, -0.0004644300000000, -0.0001129400000000 ]  - [  -0.0000399600000000, -0.0000131200000000,  0.0003525700000000 ]  - [  -0.0002156800000000, -0.0000127000000000,  0.0003258600000000 ]  - [   0.0000178100000000,  0.0000814100000000,  0.0003993100000000 ]  - [   0.0033029900000000,  0.0002384700000000,  0.0042539400000000 ]  - [   0.0000044700000000, -0.0000150900000000, -0.0006150300000000 ]  - [   0.0003419500000000,  0.0000157000000000,  0.0006525700000000 ]  - [  -0.0006300700000000,  0.0006867900000000, -0.0006599900000000 ]  - [   0.0000601700000000, -0.0002908400000000,  0.0000247100000000 ]  - [   0.0003002800000000, -0.0004495300000000,  0.0004689500000000 ]  - [   0.0000369000000000, -0.0001186000000000,  0.0001313800000000 ]  - [  -0.0000338600000000, -0.0000412500000000,  0.0003399500000000 ]  - [   0.0060686600000000,  0.0027977600000000,  0.0019704900000000 ]  - [  -0.0010336100000000, -0.0004774700000000, -0.0003635800000000 ]  - [   0.0004022900000000, -0.0004723600000000, -0.0000657200000000 ]  - [   0.0010601100000000,  0.0012013800000000, -0.0019552000000000 ]  - [   0.0001374200000000,  0.0000112500000000,  0.0002179600000000 ]  - [   0.0000978100000000, -0.0000198900000000,  0.0002422900000000 ]  - [   0.0001220700000000, -0.0000202600000000,  0.0002154600000000 ]  - [   0.0003122100000000,  0.0003156300000000,  0.0006603700000000 ]  - [   0.0059625900000000,  0.0018362200000000, -0.0028297700000000 ]  - [   0.0060746300000000, -0.0036859200000000,  0.0000779900000000 ]  - [   0.0004746400000000, -0.0000704200000000, -0.0007165400000000 ]  - [   0.0004707200000000,  0.0015750500000000, -0.0007469000000000 ]  - [  -0.0000131100000000,  0.0001156400000000,  0.0004081100000000 ]  - [  -0.0000137100000000,  0.0001039500000000,  0.0002692500000000 ]  - [  -0.0001072200000000,  0.0002136100000000,  0.0003209500000000 ]  - [  -0.0001065500000000,  0.0002611200000000,  0.0003229000000000 ]  - [  -0.0006303100000000,  0.0001327300000000, -0.0002599900000000 ]  - [   0.0005658800000000, -0.0004790800000000,  0.0005310700000000 ]  - [  -0.0006313800000000,  0.0003304500000000,  0.0000985500000000 ]  - [   0.0005655500000000, -0.0003868700000000,  0.0005239100000000 ]  - [  -0.0006590900000000, -0.0001299000000000,  0.0016949900000000 ]  - [   0.0005382800000000, -0.0004363400000000,  0.0001119100000000 ]  - [  -0.0006563500000000,  0.0008564900000000,  0.0000271000000000 ]  - [   0.0005368100000000, -0.0006214700000000,  0.0001621500000000 ]  - [  -0.0004915500000000,  0.0000185300000000, -0.0016140400000000 ]  - [   0.0009791200000000, -0.0006879300000000, -0.0006507000000000 ]  - [  -0.0036414700000000, -0.0002643600000000, -0.0015898000000000 ]  - [   0.0032103800000000, -0.0000191300000000, -0.0004107800000000 ]  - [  -0.0003141200000000,  0.0004480200000000,  0.0005601100000000 ]  - [   0.0000489900000000,  0.0000405600000000,  0.0001750500000000 ]  - [  -0.0002077000000000,  0.0002895800000000,  0.0003046900000000 ]  - [   0.0000520700000000,  0.0001180600000000,  0.0001931500000000 ]  - [  -0.0017773700000000, -0.0009618200000000,  0.0014759700000000 ]  - [   0.0020824500000000, -0.0010362100000000,  0.0015605000000000 ]  - [  -0.0045975900000000,  0.0022359100000000,  0.0023158700000000 ]  - [   0.0338236400000000,  0.0174707100000000,  0.0226573700000000 ]  - [  -0.0001549900000000, -0.0001174600000000, -0.0006721500000000 ]  - [   0.0001930000000000, -0.0002002100000000, -0.0006372600000000 ]  - [  -0.0001732400000000,  0.0000523200000000, -0.0006263700000000 ]  - [   0.0000743800000000, -0.0000520200000000, -0.0004402500000000 ]  - [   0.0017224900000000,  0.0008652400000000,  0.0016790300000000 ]  - [  -0.0015222600000000,  0.0012576100000000, -0.0004606900000000 ]  - [   0.0010052400000000, -0.0006195200000000,  0.0001564000000000 ]  - [  -0.0025672600000000, -0.0021831400000000, -0.0006779300000000 ]  - [   0.0004810800000000,  0.0003175700000000, -0.0019029900000000 ]  - [  -0.0002336800000000,  0.0002424300000000, -0.0003033600000000 ]  - [   0.0005039700000000, -0.0002160900000000, -0.0005365200000000 ]  - [  -0.0004530400000000, -0.0004333600000000, -0.0002567000000000 ]  - [  -0.0027447000000000, -0.0024000400000000, -0.0019584200000000 ]  - [  -0.0026500800000000,  0.0017628100000000,  0.0024885900000000 ]  - [  -0.0000037000000000,  0.0012954800000000,  0.0005908700000000 ]  - [  -0.0019166400000000, -0.0015813900000000,  0.0015346600000000 ]  - [   0.0001517000000000,  0.0001536300000000, -0.0004896600000000 ]  - [  -0.0002137300000000,  0.0001850600000000, -0.0006680800000000 ]  - [   0.0001007000000000, -0.0001247900000000, -0.0005268500000000 ]  - [  -0.0003028800000000, -0.0002274300000000, -0.0007339400000000 ]  - [   0.0016812100000000, -0.0001978700000000,  0.0015099300000000 ]  - [  -0.0022999200000000,  0.0015840800000000, -0.0012174300000000 ]  - [   0.0018703600000000, -0.0007150200000000, -0.0003628000000000 ]  - [  -0.0014719200000000, -0.0010967500000000, -0.0016873600000000 ]  - [   0.0011702900000000,  0.0006558100000000, -0.0024718700000000 ]  - [  -0.0004598500000000,  0.0002548800000000, -0.0001516800000000 ]  - [   0.0003244300000000, -0.0002116900000000, -0.0003091100000000 ]  - [  -0.0003223200000000, -0.0000100800000000, -0.0001108500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0421201000000000,  0.0186789200000000,  0.0256422800000000 ]  - [  -0.0011206100000000, -0.0001945400000000,  0.0000045600000000 ]  - [   0.0016362200000000, -0.0001922500000000,  0.0012403400000000 ]  - [  -0.0006108100000000, -0.0006332900000000, -0.0001293200000000 ]  - [   0.0001163800000000, -0.0000288000000000, -0.0003990800000000 ]  - [  -0.0001403600000000, -0.0001921800000000, -0.0002841400000000 ]  - [  -0.0000517700000000, -0.0001970400000000, -0.0002820200000000 ]  - [  -0.0001761100000000, -0.0002820600000000, -0.0003170500000000 ]  - [  -0.0001041500000000,  0.0000917600000000,  0.0002233400000000 ]  - [   0.0003086700000000,  0.0003320600000000, -0.0000302700000000 ]  - [   0.0000504000000000,  0.0001266800000000,  0.0002735500000000 ]  - [  -0.0008289600000000, -0.0004264600000000, -0.0044341500000000 ]  - [  -0.0001051900000000,  0.0000805200000000, -0.0005562300000000 ]  - [   0.0003101500000000,  0.0003193400000000, -0.0003825700000000 ]  - [   0.0000521200000000,  0.0003009900000000, -0.0004322800000000 ]  - [  -0.0008402200000000, -0.0005007300000000,  0.0004383800000000 ]  - [   0.0037503800000000,  0.0033918400000000, -0.0017417700000000 ]  - [  -0.0010515600000000, -0.0005516600000000,  0.0008733100000000 ]  - [   0.0000906900000000, -0.0005489000000000,  0.0002128300000000 ]  - [  -0.0013727200000000, -0.0010309200000000,  0.0010170800000000 ]  - [   0.0004651200000000,  0.0005927000000000,  0.0001429000000000 ]  - [  -0.0000534600000000,  0.0001368300000000, -0.0003336400000000 ]  - [   0.0001233400000000,  0.0001378400000000, -0.0003035200000000 ]  - [  -0.0001124800000000,  0.0000441100000000, -0.0003739500000000 ]  - [  -0.0034425300000000, -0.0004011400000000, -0.0043583800000000 ]  - [  -0.0001051500000000, -0.0001028300000000,  0.0005696900000000 ]  - [  -0.0004299600000000, -0.0001473700000000, -0.0006824000000000 ]  - [   0.0005391500000000, -0.0008117000000000,  0.0006250500000000 ]  - [  -0.0001498300000000,  0.0001636600000000, -0.0000575400000000 ]  - [  -0.0003901400000000,  0.0003232100000000, -0.0005009300000000 ]  - [  -0.0001270400000000, -0.0000086300000000, -0.0001653700000000 ]  - [  -0.0000565200000000, -0.0000871500000000, -0.0003723600000000 ]  - [  -0.0059424200000000, -0.0029009300000000, -0.0019333100000000 ]  - [   0.0011237500000000,  0.0003515300000000,  0.0003837800000000 ]  - [  -0.0003086200000000,  0.0003570600000000,  0.0000884000000000 ]  - [  -0.0009567200000000, -0.0013022100000000,  0.0019575500000000 ]  - [  -0.0000460700000000, -0.0001346900000000, -0.0001949400000000 ]  - [  -0.0000075200000000, -0.0001026900000000, -0.0002200600000000 ]  - [  -0.0000301000000000, -0.0001033500000000, -0.0001927600000000 ]  - [  -0.0002213300000000, -0.0004379500000000, -0.0006364100000000 ]  - [  -0.0059552700000000, -0.0018375700000000,  0.0029058500000000 ]  - [  -0.0058439900000000,  0.0037364300000000,  0.0000058600000000 ]  - [  -0.0003408100000000,  0.0001557700000000,  0.0007410800000000 ]  - [  -0.0003439400000000, -0.0014843200000000,  0.0007760300000000 ]  - [   0.0001394100000000, -0.0000243300000000, -0.0003743300000000 ]  - [   0.0001395800000000, -0.0000124900000000, -0.0002349200000000 ]  - [   0.0002326300000000, -0.0001233200000000, -0.0002872300000000 ]  - [   0.0002333500000000, -0.0001700500000000, -0.0002889400000000 ]  - [   0.0005062800000000, -0.0002246700000000,  0.0002951800000000 ]  - [  -0.0006888500000000,  0.0003870500000000, -0.0004966400000000 ]  - [   0.0005051700000000, -0.0004202700000000, -0.0000644300000000 ]  - [  -0.0006886700000000,  0.0002950000000000, -0.0004886800000000 ]  - [   0.0005346400000000,  0.0000395400000000, -0.0016617500000000 ]  - [  -0.0006631300000000,  0.0003440600000000, -0.0000810100000000 ]  - [   0.0005377000000000, -0.0009550800000000,  0.0000072600000000 ]  - [  -0.0006651300000000,  0.0005351000000000, -0.0001312800000000 ]  - [   0.0005832100000000,  0.0001058700000000,  0.0015774100000000 ]  - [  -0.0008874000000000,  0.0008112700000000,  0.0006182200000000 ]  - [   0.0037252200000000,  0.0003739000000000,  0.0015329900000000 ]  - [  -0.0031271700000000,  0.0001458400000000,  0.0003748600000000 ]  - [   0.0004050300000000, -0.0003250900000000, -0.0005939800000000 ]  - [   0.0000406200000000,  0.0000865700000000, -0.0002079400000000 ]  - [   0.0002982000000000, -0.0001647600000000, -0.0003365900000000 ]  - [   0.0000360400000000,  0.0000081000000000, -0.0002238900000000 ]  - [   0.0017009700000000,  0.0008935300000000, -0.0014732700000000 ]  - [  -0.0021511900000000,  0.0009627000000000, -0.0015587900000000 ]  - [   0.0045481400000000, -0.0023216300000000, -0.0023266100000000 ]  - [  -0.0330767200000000, -0.0168854600000000, -0.0215314100000000 ]  - [   0.0000828500000000,  0.0000468600000000,  0.0006698500000000 ]  - [  -0.0002674500000000,  0.0001283800000000,  0.0006348300000000 ]  - [   0.0001011800000000, -0.0001250200000000,  0.0006238000000000 ]  - [  -0.0001465000000000, -0.0000195200000000,  0.0004336300000000 ]  - [  -0.0016630000000000, -0.0009365100000000, -0.0016793100000000 ]  - [   0.0015983400000000, -0.0013277100000000,  0.0004551700000000 ]  - [  -0.0009349100000000,  0.0005478700000000, -0.0001506400000000 ]  - [   0.0026310100000000,  0.0021030800000000,  0.0006730400000000 ]  - [  -0.0004140900000000, -0.0003886100000000,  0.0019050700000000 ]  - [   0.0003106500000000, -0.0003170400000000,  0.0003033500000000 ]  - [  -0.0004344300000000,  0.0001432200000000,  0.0005318800000000 ]  - [   0.0005334600000000,  0.0003638800000000,  0.0002552000000000 ]  - [   0.0025371300000000,  0.0023699900000000,  0.0019039800000000 ]  - [   0.0025776200000000, -0.0016870200000000, -0.0024741200000000 ]  - [  -0.0000811700000000, -0.0012296100000000, -0.0005903400000000 ]  - [   0.0018424400000000,  0.0016550800000000, -0.0015320100000000 ]  - [  -0.0002252500000000, -0.0000812900000000,  0.0004882500000000 ]  - [   0.0001414700000000, -0.0001103700000000,  0.0006643900000000 ]  - [  -0.0001742400000000,  0.0001975400000000,  0.0005239700000000 ]  - [   0.0002282500000000,  0.0003012600000000,  0.0007305500000000 ]  - [  -0.0015794700000000,  0.0002889100000000, -0.0015257500000000 ]  - [   0.0023810200000000, -0.0015241500000000,  0.0012264600000000 ]  - [  -0.0017974600000000,  0.0007882800000000,  0.0003655400000000 ]  - [   0.0015399100000000,  0.0011679600000000,  0.0016813800000000 ]  - [  -0.0010955300000000, -0.0005807400000000,  0.0024673600000000 ]  - [   0.0005310900000000, -0.0001819200000000,  0.0001479000000000 ]  - [  -0.0002522200000000,  0.0002837700000000,  0.0003071100000000 ]  - [   0.0003912600000000,  0.0000821500000000,  0.0001078100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0187760800000000, -0.0334509800000000, -0.0165845400000000 ]  - [   0.0002092800000000, -0.0007532600000000, -0.0005759700000000 ]  - [   0.0002175300000000,  0.0034139300000000, -0.0000448200000000 ]  - [   0.0006462000000000,  0.0008150600000000,  0.0000553400000000 ]  - [   0.0000466600000000, -0.0000521600000000,  0.0003416200000000 ]  - [   0.0002081600000000,  0.0000595700000000,  0.0002567800000000 ]  - [   0.0002135400000000,  0.0001407400000000,  0.0002784700000000 ]  - [   0.0002983500000000,  0.0001913200000000,  0.0003176500000000 ]  - [  -0.0000967800000000,  0.0000359700000000, -0.0002776800000000 ]  - [  -0.0003359400000000, -0.0001566400000000, -0.0000311600000000 ]  - [  -0.0003162700000000, -0.0001906800000000,  0.0000576400000000 ]  - [   0.0004733600000000,  0.0004915800000000,  0.0035655300000000 ]  - [  -0.0001074600000000,  0.0000357000000000,  0.0007271300000000 ]  - [  -0.0003477400000000, -0.0001539400000000,  0.0003623700000000 ]  - [  -0.0001426500000000, -0.0001901600000000,  0.0001900800000000 ]  - [   0.0003966900000000,  0.0004808600000000, -0.0003267100000000 ]  - [  -0.0035952900000000, -0.0037358200000000,  0.0000742400000000 ]  - [   0.0003127500000000, -0.0000738000000000, -0.0002137100000000 ]  - [   0.0003144000000000,  0.0010645300000000, -0.0004143100000000 ]  - [   0.0011026500000000,  0.0013856400000000, -0.0010178900000000 ]  - [  -0.0005423100000000, -0.0004440700000000,  0.0000227700000000 ]  - [  -0.0001082300000000, -0.0001067700000000,  0.0002550600000000 ]  - [  -0.0001072200000000,  0.0000697100000000,  0.0003233000000000 ]  - [   0.0000188900000000,  0.0001275700000000,  0.0005444700000000 ]  - [   0.0017115600000000, -0.0037246800000000,  0.0024651200000000 ]  - [   0.0003926500000000, -0.0005964600000000,  0.0002364200000000 ]  - [  -0.0021155800000000,  0.0031094200000000, -0.0021433300000000 ]  - [  -0.0007098900000000,  0.0008666900000000, -0.0007204000000000 ]  - [   0.0000970400000000, -0.0003155000000000,  0.0000695400000000 ]  - [   0.0002733600000000, -0.0004211000000000,  0.0003592200000000 ]  - 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