# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86caced0-cdea-48f1-9c5e-7e591deb12c2/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 SrLa2O4 / Fd-3m (227) / materials id 754211](https://mdr.nims.go.jp/datasets/97412b6c-b864-4216-9ddb-660f987b7702)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.119771445000000,     5.119771445000000 ] # a  - [     5.119771445000000,     0.000000000000000,     5.119771445000000 ] # b  - [     5.119771445000000,     5.119771445000000,     0.000000000000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: La # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470  - symbol: O  # 7    coordinates: [  0.332214030000000,  0.889261990000000,  0.889261990000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.889261990000000,  0.889261990000000,  0.889261990000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.889261990000000,  0.332214030000000,  0.889261990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.360738010000000,  0.360738010000000,  0.917785970000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.889261990000000,  0.889261990000000,  0.332214030000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.360738010000000,  0.917785970000000,  0.360738010000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.360738010000000,  0.360738010000000,  0.360738010000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.917785970000000,  0.360738010000000,  0.360738010000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.097660609535276,     0.097660609535276,     0.097660609535276 ] # a*  - [     0.097660609535276,    -0.097660609535276,     0.097660609535276 ] # b*  - [     0.097660609535276,     0.097660609535276,    -0.097660609535276 ] # c*unit_cell:  lattice:  - [    10.239542889999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.239542889999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.239542889999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: La # 9    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 14    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 15    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 16    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 17    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 18    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 19    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 20    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 21    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 23    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 24    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.389261990000000,  0.110738010000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.389261990000000,  0.889261990000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.610738010000000,  0.889261990000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.639261990000000,  0.639261990000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.610738010000000,  0.110738010000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.639261990000000,  0.860738010000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.860738010000000,  0.860738010000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.860738010000000,  0.639261990000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.389261990000000,  0.610738010000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.389261990000000,  0.389261990000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.610738010000000,  0.389261990000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.639261990000000,  0.139261990000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.610738010000000,  0.610738010000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.639261990000000,  0.360738010000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.860738010000000,  0.360738010000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.860738010000000,  0.139261990000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.889261990000000,  0.110738010000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.889261990000000,  0.889261990000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.110738010000000,  0.889261990000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.139261990000000,  0.639261990000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.110738010000000,  0.110738010000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.139261990000000,  0.860738010000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.360738010000000,  0.860738010000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.360738010000000,  0.639261990000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.889261990000000,  0.610738010000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.889261990000000,  0.389261990000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.110738010000000,  0.389261990000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.139261990000000,  0.139261990000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.110738010000000,  0.610738010000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.139261990000000,  0.360738010000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.360738010000000,  0.360738010000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.360738010000000,  0.139261990000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.239542889999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.239542889999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.239542889999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: La # 9    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 14    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 15    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 16    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 17    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 18    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 19    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 20    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 21    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 23    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 24    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.389261990000000,  0.110738010000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.389261990000000,  0.889261990000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.610738010000000,  0.889261990000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.639261990000000,  0.639261990000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.610738010000000,  0.110738010000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.639261990000000,  0.860738010000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.860738010000000,  0.860738010000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.860738010000000,  0.639261990000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.389261990000000,  0.610738010000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.389261990000000,  0.389261990000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.610738010000000,  0.389261990000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.639261990000000,  0.139261990000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.610738010000000,  0.610738010000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.639261990000000,  0.360738010000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.860738010000000,  0.360738010000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.860738010000000,  0.139261990000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.889261990000000,  0.110738010000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.889261990000000,  0.889261990000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.110738010000000,  0.889261990000000,  0.110738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.139261990000000,  0.639261990000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.110738010000000,  0.110738010000000,  0.889261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.139261990000000,  0.860738010000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.360738010000000,  0.860738010000000,  0.860738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.360738010000000,  0.639261990000000,  0.639261990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.889261990000000,  0.610738010000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.889261990000000,  0.389261990000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.110738010000000,  0.389261990000000,  0.610738010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.139261990000000,  0.139261990000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.110738010000000,  0.610738010000000,  0.389261990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.139261990000000,  0.360738010000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.360738010000000,  0.360738010000000,  0.360738010000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.360738010000000,  0.139261990000000,  0.139261990000000 ]    mass: 15.999400    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0627806400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012357700000000, -0.0025428700000000, -0.0025428700000000 ]  - [  -0.0012931500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012357700000000,  0.0025428700000000,  0.0025428700000000 ]  - [   0.0014783600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012207200000000,  0.0025599400000000, -0.0025599400000000 ]  - [   0.0014783600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012207200000000, -0.0025599400000000,  0.0025599400000000 ]  - [   0.0115865700000000, -0.0028040800000000,  0.0028040800000000 ]  - [  -0.0024493200000000, -0.0004340300000000, -0.0054114900000000 ]  - [  -0.0024306500000000,  0.0004352600000000, -0.0054308500000000 ]  - [  -0.0024306500000000, -0.0004352600000000,  0.0054308500000000 ]  - [   0.0015528600000000,  0.0005539900000000, -0.0005539900000000 ]  - [  -0.0024493200000000,  0.0054114900000000,  0.0004340300000000 ]  - [  -0.0024306500000000, -0.0054308500000000,  0.0004352600000000 ]  - [  -0.0024306500000000,  0.0054308500000000, -0.0004352600000000 ]  - [  -0.0024493200000000,  0.0004340300000000,  0.0054114900000000 ]  - [   0.0115865700000000,  0.0028040800000000, -0.0028040800000000 ]  - [   0.0116098400000000, -0.0028712000000000, -0.0028712000000000 ]  - [   0.0116098400000000,  0.0028712000000000,  0.0028712000000000 ]  - [  -0.0024493200000000, -0.0054114900000000, -0.0004340300000000 ]  - [   0.0015528600000000, -0.0005539900000000,  0.0005539900000000 ]  - [   0.0015419500000000,  0.0005548500000000,  0.0005548500000000 ]  - [   0.0015419500000000, -0.0005548500000000, -0.0005548500000000 ]  - [  -0.0011982900000000,  0.0009891000000000, -0.0002711700000000 ]  - [  -0.0011982900000000,  0.0002711700000000, -0.0009891000000000 ]  - [   0.0104537200000000, -0.0032474100000000,  0.0032474100000000 ]  - [   0.0025155500000000, -0.0009557600000000, -0.0004420500000000 ]  - [   0.0001709500000000,  0.0009174700000000, -0.0009174700000000 ]  - [   0.0025155500000000,  0.0009557600000000,  0.0004420500000000 ]  - [   0.0025085400000000, -0.0009698700000000,  0.0004248900000000 ]  - [   0.0025085400000000,  0.0009698700000000, -0.0004248900000000 ]  - [  -0.0011982900000000, -0.0002711700000000,  0.0009891000000000 ]  - [  -0.0011982900000000, -0.0009891000000000,  0.0002711700000000 ]  - [   0.0001709500000000, -0.0009174700000000,  0.0009174700000000 ]  - [   0.0025155500000000,  0.0004420500000000,  0.0009557600000000 ]  - [   0.0104537200000000,  0.0032474100000000, -0.0032474100000000 ]  - [   0.0025155500000000, -0.0004420500000000, -0.0009557600000000 ]  - [   0.0025085400000000,  0.0004248900000000, -0.0009698700000000 ]  - [   0.0025085400000000, -0.0004248900000000,  0.0009698700000000 ]  - [   0.0001943300000000, -0.0009312000000000, -0.0009312000000000 ]  - [   0.0107964300000000,  0.0036053700000000,  0.0036053700000000 ]  - [  -0.0012046300000000, -0.0002571000000000, -0.0010186000000000 ]  - [  -0.0064082800000000,  0.0012047700000000, -0.0012047700000000 ]  - [  -0.0012046300000000, -0.0010186000000000, -0.0002571000000000 ]  - [  -0.0064082800000000, -0.0012047700000000,  0.0012047700000000 ]  - [  -0.0063830100000000,  0.0011689800000000,  0.0011689800000000 ]  - [  -0.0063830100000000, -0.0011689800000000, -0.0011689800000000 ]  - [   0.0107964300000000, -0.0036053700000000, -0.0036053700000000 ]  - [   0.0001943300000000,  0.0009312000000000,  0.0009312000000000 ]  - [  -0.0012046300000000,  0.0010186000000000,  0.0002571000000000 ]  - [  -0.0012386800000000, -0.0001699600000000,  0.0001699600000000 ]  - [  -0.0012046300000000,  0.0002571000000000,  0.0010186000000000 ]  - [  -0.0012386800000000,  0.0001699600000000, -0.0001699600000000 ]  - [  -0.0012570400000000, -0.0001861400000000, -0.0001861400000000 ]  - [  -0.0012570400000000,  0.0001861400000000,  0.0001861400000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0116487000000000, -0.0054508000000000,  0.0054508000000000 ]  - [  -0.0024574700000000,  0.0004271800000000,  0.0028325500000000 ]  - [   0.0015516100000000,  0.0005561300000000, -0.0005561300000000 ]  - [  -0.0024574700000000, -0.0028325500000000, -0.0004271800000000 ]  - [  -0.0024075100000000,  0.0004398600000000,  0.0028424600000000 ]  - [   0.0115621700000000, -0.0053927600000000,  0.0053927600000000 ]  - [  -0.0024075100000000, -0.0028424600000000, -0.0004398600000000 ]  - [   0.0015583900000000,  0.0005527000000000, -0.0005527000000000 ]  - [  -0.1257517600000000, -0.0282472200000000,  0.0282472200000000 ]  - [   0.0057484100000000, -0.0007264700000000,  0.0007145800000000 ]  - [  -0.0002031800000000, -0.0009992400000000, -0.0007250200000000 ]  - [   0.0139620200000000, -0.0015178600000000, -0.0293879700000000 ]  - [  -0.0019298000000000,  0.0002264400000000, -0.0002264400000000 ]  - [   0.0057484100000000, -0.0007145800000000,  0.0007264700000000 ]  - [   0.0139620200000000,  0.0293879700000000,  0.0015178600000000 ]  - [  -0.0002031800000000,  0.0007250200000000,  0.0009992400000000 ]  - [   0.0037766600000000,  0.0002238500000000, -0.0010093700000000 ]  - [  -0.0090109900000000,  0.0015703800000000, -0.0015703800000000 ]  - [   0.0139573000000000,  0.0291104200000000,  0.0015030100000000 ]  - [   0.0139573000000000, -0.0015030100000000, -0.0291104200000000 ]  - [   0.0037766600000000,  0.0010093700000000, -0.0002238500000000 ]  - [  -0.0090128400000000,  0.0014425600000000, -0.0014425600000000 ]  - [  -0.0001668400000000, -0.0009948100000000, -0.0007150100000000 ]  - [  -0.0001668400000000,  0.0007150100000000,  0.0009948100000000 ]  - [   0.0124436000000000, -0.0009054700000000, -0.0009952000000000 ]  - [   0.0124436000000000,  0.0009952000000000,  0.0009054700000000 ]  - [   0.0205612500000000, -0.0027732600000000,  0.0027732600000000 ]  - [  -0.0022891500000000,  0.0039654700000000,  0.0025360600000000 ]  - [   0.0005497900000000, -0.0036903500000000,  0.0036903500000000 ]  - [  -0.0013856300000000,  0.0004149900000000,  0.0038707800000000 ]  - [  -0.0064432800000000, -0.0003098600000000,  0.0002019800000000 ]  - [  -0.0016139600000000,  0.0001276800000000,  0.0001269800000000 ]  - [   0.0017474900000000, -0.0002904400000000,  0.0006452600000000 ]  - [   0.0017474900000000, -0.0006452600000000,  0.0002904400000000 ]  - [   0.0006361700000000,  0.0002027900000000, -0.0002027900000000 ]  - [  -0.0022891500000000, -0.0025360600000000, -0.0039654700000000 ]  - [   0.0019731400000000,  0.0020780100000000, -0.0020780100000000 ]  - [  -0.0013856300000000, -0.0038707800000000, -0.0004149900000000 ]  - [  -0.0016139600000000, -0.0001269800000000, -0.0001276800000000 ]  - [  -0.0064432800000000, -0.0002019800000000,  0.0003098600000000 ]  - [  -0.0016075200000000,  0.0001107600000000,  0.0001111400000000 ]  - [  -0.0064300900000000, -0.0003114100000000,  0.0001959900000000 ]  - [  -0.0014199000000000,  0.0004263000000000,  0.0038243900000000 ]  - [   0.0005271800000000, -0.0036487500000000,  0.0036487500000000 ]  - [  -0.0023184200000000,  0.0039264600000000,  0.0025307300000000 ]  - [   0.0184646700000000, -0.0028652500000000,  0.0028652500000000 ]  - [   0.0124298800000000,  0.0009637500000000,  0.0008997000000000 ]  - [   0.0124298800000000, -0.0008997000000000, -0.0009637500000000 ]  - [  -0.0064300900000000, -0.0001959900000000,  0.0003114100000000 ]  - [  -0.0016075200000000, -0.0001111400000000, -0.0001107600000000 ]  - [  -0.0014199000000000, -0.0038243900000000, -0.0004263000000000 ]  - [   0.0019465500000000,  0.0020777300000000, -0.0020777300000000 ]  - [  -0.0023184200000000, -0.0025307300000000, -0.0039264600000000 ]  - [   0.0006373300000000,  0.0001900700000000, -0.0001900700000000 ]  - [   0.0017218200000000, -0.0006396900000000,  0.0002668300000000 ]  - [   0.0017218200000000, -0.0002668300000000,  0.0006396900000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0011989200000000,  0.0010106000000000, -0.0009309100000000 ]  - [   0.0025304300000000,  0.0009622500000000, -0.0011786300000000 ]  - [  -0.0011989200000000, -0.0009309100000000,  0.0010106000000000 ]  - [   0.0025304300000000, -0.0011786300000000,  0.0009622500000000 ]  - [   0.0001754000000000, -0.0002668600000000, -0.0002668600000000 ]  - [  -0.0063885500000000, -0.0004161600000000, -0.0004161600000000 ]  - [   0.0104788900000000, -0.0032721600000000, -0.0032721600000000 ]  - [  -0.0012520800000000,  0.0001755600000000,  0.0001755600000000 ]  - [   0.0124510800000000, -0.0028193800000000, -0.0009768200000000 ]  - [  -0.0016206700000000,  0.0001165600000000,  0.0001992700000000 ]  - [   0.0006361900000000,  0.0001193000000000,  0.0001193000000000 ]  - [   0.0005524300000000,  0.0036800200000000,  0.0036800200000000 ]  - [   0.0017318300000000,  0.0004304200000000,  0.0002979000000000 ]  - [  -0.0064563700000000,  0.0006468000000000, -0.0038715700000000 ]  - [   0.0204222300000000, -0.0008620800000000, -0.0008620800000000 ]  - [   0.0019666700000000, -0.0039598800000000, -0.0039598800000000 ]  - [  -0.0016206700000000,  0.0001992700000000,  0.0001165600000000 ]  - [   0.0017318300000000,  0.0002979000000000,  0.0004304200000000 ]  - [  -0.0014276800000000, -0.0002040800000000, -0.0002781800000000 ]  - [  -0.0023279100000000, -0.0020673800000000,  0.0025278200000000 ]  - [  -0.0064563700000000, -0.0038715700000000,  0.0006468000000000 ]  - [   0.0124510800000000, -0.0009768200000000, -0.0028193800000000 ]  - [  -0.0014276800000000, -0.0002781800000000, -0.0002040800000000 ]  - [  -0.0023279100000000,  0.0025278200000000, -0.0020673800000000 ]  - [  -0.0643372500000000,  0.0063078100000000,  0.0063078100000000 ]  - [  -0.0033835700000000,  0.0007957300000000,  0.0007957300000000 ]  - [  -0.0022103700000000, -0.0106244800000000, -0.0007806500000000 ]  - [   0.0001562700000000, -0.0006976600000000, -0.0005406000000000 ]  - [  -0.0022103700000000, -0.0007806500000000, -0.0106244800000000 ]  - [   0.0001562700000000, -0.0005406000000000, -0.0006976600000000 ]  - [   0.0013863800000000, -0.0002409100000000, -0.0002409100000000 ]  - [   0.0004733900000000, -0.0001114900000000, -0.0001114900000000 ]  - [  -0.0007943700000000, -0.0002286100000000, -0.0002286100000000 ]  - [  -0.0052766400000000, -0.0019471300000000, -0.0019471300000000 ]  - [  -0.0012385500000000,  0.0005759400000000,  0.0006307800000000 ]  - [   0.0024986400000000,  0.0016745000000000,  0.0096980300000000 ]  - [  -0.0012385500000000,  0.0006307800000000,  0.0005759400000000 ]  - [   0.0024986400000000,  0.0096980300000000,  0.0016745000000000 ]  - [   0.0013917100000000,  0.0007022800000000,  0.0007022800000000 ]  - [   0.0166568900000000,  0.0017293700000000,  0.0017293700000000 ]  - [   0.0020377300000000, -0.0002289200000000,  0.0006996500000000 ]  - [   0.0019998200000000, -0.0006332000000000,  0.0004683300000000 ]  - [   0.0008434200000000,  0.0005704000000000, -0.0004635300000000 ]  - [   0.0001680600000000,  0.0002385000000000, -0.0005409600000000 ]  - [   0.0054859100000000,  0.0019482600000000, -0.0028540500000000 ]  - [   0.0025306400000000,  0.0044716000000000, -0.0007075900000000 ]  - [  -0.0017755600000000,  0.0007236300000000, -0.0016949600000000 ]  - [  -0.0005316500000000,  0.0017656300000000,  0.0002319200000000 ]  - [   0.0020377300000000,  0.0006996500000000, -0.0002289200000000 ]  - [   0.0019998200000000,  0.0004683300000000, -0.0006332000000000 ]  - [   0.0054859100000000, -0.0028540500000000,  0.0019482600000000 ]  - [   0.0025306400000000, -0.0007075900000000,  0.0044716000000000 ]  - [   0.0008434200000000, -0.0004635300000000,  0.0005704000000000 ]  - [   0.0001680600000000, -0.0005409600000000,  0.0002385000000000 ]  - [  -0.0017755600000000, -0.0016949600000000,  0.0007236300000000 ]  - [  -0.0005316500000000,  0.0002319200000000,  0.0017656300000000 ]- atom:   25  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0012006200000000, -0.0009980300000000,  0.0009217900000000 ]  - [  -0.0024943200000000, -0.0009609600000000,  0.0011917300000000 ]  - [   0.0012006200000000,  0.0009217900000000, -0.0009980300000000 ]  - [  -0.0024943200000000,  0.0011917300000000, -0.0009609600000000 ]  - [  -0.0001909100000000,  0.0002622100000000,  0.0002622100000000 ]  - [   0.0064007300000000,  0.0004489700000000,  0.0004489700000000 ]  - [  -0.0107726300000000,  0.0035799000000000,  0.0035799000000000 ]  - [   0.0012442200000000, -0.0001807600000000, -0.0001807600000000 ]  - [  -0.0124102400000000,  0.0028195200000000,  0.0009832400000000 ]  - [   0.0016176300000000, -0.0001210700000000, -0.0001947700000000 ]  - [  -0.0006220700000000, -0.0001203800000000, -0.0001203800000000 ]  - [  -0.0005108100000000, -0.0036577500000000, -0.0036577500000000 ]  - [  -0.0017249500000000, -0.0004158400000000, -0.0003217200000000 ]  - [   0.0064318900000000, -0.0006378000000000,  0.0038185800000000 ]  - [  -0.0185810900000000,  0.0009426300000000,  0.0009426300000000 ]  - [  -0.0019390100000000,  0.0039327000000000,  0.0039327000000000 ]  - [   0.0016176300000000, -0.0001947700000000, -0.0001210700000000 ]  - [  -0.0017249500000000, -0.0003217200000000, -0.0004158400000000 ]  - [   0.0013926300000000,  0.0001918700000000,  0.0002767400000000 ]  - [   0.0022925700000000,  0.0020910800000000, -0.0025356600000000 ]  - [   0.0064318900000000,  0.0038185800000000, -0.0006378000000000 ]  - [  -0.0124102400000000,  0.0009832400000000,  0.0028195200000000 ]  - [   0.0013926300000000,  0.0002767400000000,  0.0001918700000000 ]  - [   0.0022925700000000, -0.0025356600000000,  0.0020910800000000 ]  - [   0.0625568300000000, -0.0067818600000000, -0.0067818600000000 ]  - [   0.0033778500000000, -0.0007440700000000, -0.0007440700000000 ]  - [   0.0021374300000000,  0.0104955500000000,  0.0007585800000000 ]  - [  -0.0001538200000000,  0.0007063600000000,  0.0005272100000000 ]  - [   0.0021374300000000,  0.0007585800000000,  0.0104955500000000 ]  - [  -0.0001538200000000,  0.0005272100000000,  0.0007063600000000 ]  - [  -0.0014068500000000,  0.0002181000000000,  0.0002181000000000 ]  - [  -0.0004880000000000,  0.0001234200000000,  0.0001234200000000 ]  - [   0.0008012100000000,  0.0002127600000000,  0.0002127600000000 ]  - [   0.0052976300000000,  0.0019639100000000,  0.0019639100000000 ]  - [   0.0012085000000000, -0.0005561500000000, -0.0006350900000000 ]  - [  -0.0025110200000000, -0.0016505600000000, -0.0095954000000000 ]  - [   0.0012085000000000, -0.0006350900000000, -0.0005561500000000 ]  - [  -0.0025110200000000, -0.0095954000000000, -0.0016505600000000 ]  - [  -0.0014034800000000, -0.0007031600000000, -0.0007031600000000 ]  - [  -0.0164794700000000, -0.0016961600000000, -0.0016961600000000 ]  - [  -0.0020130000000000,  0.0002123500000000, -0.0007018800000000 ]  - [  -0.0019758200000000,  0.0006339600000000, -0.0004485800000000 ]  - [  -0.0008446400000000, -0.0005604900000000,  0.0004529300000000 ]  - [  -0.0001437000000000, -0.0002204100000000,  0.0005268600000000 ]  - [  -0.0054811000000000, -0.0019633300000000,  0.0028834500000000 ]  - [  -0.0024800000000000, -0.0045270200000000,  0.0007238200000000 ]  - [   0.0017829600000000, -0.0007082000000000,  0.0016283200000000 ]  - [   0.0005263100000000, -0.0016586200000000, -0.0002328100000000 ]  - [  -0.0020130000000000, -0.0007018800000000,  0.0002123500000000 ]  - [  -0.0019758200000000, -0.0004485800000000,  0.0006339600000000 ]  - [  -0.0054811000000000,  0.0028834500000000, -0.0019633300000000 ]  - [  -0.0024800000000000,  0.0007238200000000, -0.0045270200000000 ]  - [  -0.0008446400000000,  0.0004529300000000, -0.0005604900000000 ]  - [  -0.0001437000000000,  0.0005268600000000, -0.0002204100000000 ]  - [   0.0017829600000000,  0.0016283200000000, -0.0007082000000000 ]  - [   0.0005263100000000, -0.0002328100000000, -0.0016586200000000 ]