# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ee04453-3edb-4ad0-b989-d776b92bfc3b/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 ThO2 / Fm-3m (225) / materials id 643](https://mdr.nims.go.jp/datasets/c8f67770-6b6e-414f-b41a-8b1ae1236295)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.780749260000000,     2.780749260000000 ] # a  - [     2.780749260000000,     0.000000000000000,     2.780749260000000 ] # b  - [     2.780749260000000,     2.780749260000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Th # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [    -0.179807653711288,     0.179807653711288,     0.179807653711288 ] # a*  - [     0.179807653711288,    -0.179807653711288,     0.179807653711288 ] # b*  - [     0.179807653711288,     0.179807653711288,    -0.179807653711288 ] # c*unit_cell:  lattice:  - [     5.561498520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.561498520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.561498520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Th # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 9supercell:  lattice:  - [    11.122997040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.122997040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.122997040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 29    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 31    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 32    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 33    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 57    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 62    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 63    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 64    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Th # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 65born_effective_charge:- # 1 (O)  - [ -2.704858810000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.704858810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.704858810000000 ]- # 2 (O)  - [ -2.704858810000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.704858810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.704858810000000 ]- # 3 (Th)  - [  5.409717620000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  5.409717620000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.409717620000000 ]dielectric_constant:  - [  4.876298490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.876298490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.876298490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0950284200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0059977800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007951400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013669000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007951400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013669000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010481000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006064400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006018500000000,  0.0009277500000000,  0.0009277500000000 ]  - [   0.0042778200000000, -0.0045260600000000, -0.0045260600000000 ]  - [   0.0042765500000000, -0.0045274800000000,  0.0045274800000000 ]  - [  -0.0005900000000000,  0.0009219500000000, -0.0009219500000000 ]  - [   0.0042765500000000,  0.0045274800000000, -0.0045274800000000 ]  - [  -0.0005900000000000, -0.0009219500000000,  0.0009219500000000 ]  - [  -0.0006018500000000, -0.0009277500000000, -0.0009277500000000 ]  - [   0.0042778200000000,  0.0045260600000000,  0.0045260600000000 ]  - [  -0.0041287300000000, -0.0024195900000000, -0.0024195900000000 ]  - [   0.0019388800000000,  0.0006094200000000,  0.0006094200000000 ]  - [  -0.0041462200000000, -0.0024205000000000,  0.0024205000000000 ]  - [   0.0019337200000000,  0.0006017300000000, -0.0006017300000000 ]  - [  -0.0041462200000000,  0.0024205000000000, -0.0024205000000000 ]  - [   0.0019337200000000, -0.0006017300000000,  0.0006017300000000 ]  - [  -0.0041287300000000,  0.0024195900000000,  0.0024195900000000 ]  - [   0.0019388800000000, -0.0006094200000000, -0.0006094200000000 ]  - [   0.0253312600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0248513100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003203300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003119300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003203300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003119300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002318000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002340900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0021300800000000,  0.0024190500000000,  0.0042542400000000 ]  - [   0.0021416900000000,  0.0024211800000000, -0.0042377000000000 ]  - [  -0.0000862900000000, -0.0006068300000000,  0.0000553900000000 ]  - [  -0.0000803100000000, -0.0006045300000000, -0.0000567000000000 ]  - [   0.0021300800000000, -0.0024190500000000, -0.0042542400000000 ]  - [   0.0021416900000000, -0.0024211800000000,  0.0042377000000000 ]  - [  -0.0000862900000000,  0.0006068300000000, -0.0000553900000000 ]  - [  -0.0000803100000000,  0.0006045300000000,  0.0000567000000000 ]  - [  -0.0089330800000000, -0.0000647400000000,  0.0035306300000000 ]  - [   0.0026561600000000,  0.0000064700000000, -0.0006351200000000 ]  - [  -0.0089330800000000,  0.0000647400000000, -0.0035306300000000 ]  - [   0.0026561600000000, -0.0000064700000000,  0.0006351200000000 ]  - [  -0.0009124700000000, -0.0000021600000000, -0.0006351300000000 ]  - [   0.0009947100000000,  0.0000009400000000, -0.0003604400000000 ]  - [  -0.0009124700000000,  0.0000021600000000,  0.0006351300000000 ]  - [   0.0009947100000000, -0.0000009400000000,  0.0003604400000000 ]  - [   0.0021300800000000,  0.0042542400000000,  0.0024190500000000 ]  - [   0.0021416900000000, -0.0042377000000000,  0.0024211800000000 ]  - [   0.0021300800000000, -0.0042542400000000, -0.0024190500000000 ]  - [   0.0021416900000000,  0.0042377000000000, -0.0024211800000000 ]  - [  -0.0000862900000000,  0.0000553900000000, -0.0006068300000000 ]  - [  -0.0000803100000000, -0.0000567000000000, -0.0006045300000000 ]  - [  -0.0000862900000000, -0.0000553900000000,  0.0006068300000000 ]  - [  -0.0000803100000000,  0.0000567000000000,  0.0006045300000000 ]  - [  -0.0089330800000000,  0.0035306300000000, -0.0000647400000000 ]  - [   0.0026561600000000, -0.0006351200000000,  0.0000064700000000 ]  - [  -0.0009124700000000, -0.0006351300000000, -0.0000021600000000 ]  - [   0.0009947100000000, -0.0003604400000000,  0.0000009400000000 ]  - [  -0.0089330800000000, -0.0035306300000000,  0.0000647400000000 ]  - [   0.0026561600000000,  0.0006351200000000, -0.0000064700000000 ]  - [  -0.0009124700000000,  0.0006351300000000,  0.0000021600000000 ]  - [   0.0009947100000000,  0.0003604400000000, -0.0000009400000000 ]  - [   0.0178460700000000, -0.0023366500000000, -0.0023366500000000 ]  - [  -0.0076375700000000,  0.0041083600000000,  0.0041083600000000 ]  - [   0.0030480100000000,  0.0007578400000000, -0.0016575500000000 ]  - [  -0.0032115600000000, -0.0018873400000000,  0.0000891000000000 ]  - [   0.0030480100000000, -0.0016575500000000,  0.0007578400000000 ]  - [  -0.0032115600000000,  0.0000891000000000, -0.0018873400000000 ]  - [   0.0014726100000000,  0.0016859000000000,  0.0016859000000000 ]  - [  -0.0012863500000000, -0.0001664000000000, -0.0001664000000000 ]  - [   0.0178460700000000,  0.0023366500000000,  0.0023366500000000 ]  - [  -0.0076375700000000, -0.0041083600000000, -0.0041083600000000 ]  - [   0.0030480100000000, -0.0007578400000000,  0.0016575500000000 ]  - [  -0.0032115600000000,  0.0018873400000000, -0.0000891000000000 ]  - [   0.0030480100000000,  0.0016575500000000, -0.0007578400000000 ]  - [  -0.0032115600000000, -0.0000891000000000,  0.0018873400000000 ]  - [   0.0014726100000000, -0.0016859000000000, -0.0016859000000000 ]  - [  -0.0012863500000000,  0.0001664000000000,  0.0001664000000000 ]  - [   0.0183423500000000,  0.0018677100000000, -0.0018677100000000 ]  - [  -0.0076262700000000, -0.0040611100000000,  0.0040611100000000 ]  - [   0.0030812300000000, -0.0007504100000000, -0.0016381500000000 ]  - [  -0.0032210600000000,  0.0018785800000000,  0.0000846000000000 ]  - [   0.0030812300000000,  0.0016381500000000,  0.0007504100000000 ]  - [  -0.0032210600000000, -0.0000846000000000, -0.0018785800000000 ]  - [   0.0014799800000000, -0.0016855000000000,  0.0016855000000000 ]  - [  -0.0012928200000000,  0.0001632000000000, -0.0001632000000000 ]  - [   0.0183423500000000, -0.0018677100000000,  0.0018677100000000 ]  - [  -0.0076262700000000,  0.0040611100000000, -0.0040611100000000 ]  - [   0.0030812300000000,  0.0007504100000000,  0.0016381500000000 ]  - [  -0.0032210600000000, -0.0018785800000000, -0.0000846000000000 ]  - [   0.0030812300000000, -0.0016381500000000, -0.0007504100000000 ]  - [  -0.0032210600000000,  0.0000846000000000,  0.0018785800000000 ]  - [   0.0014799800000000,  0.0016855000000000, -0.0016855000000000 ]  - [  -0.0012928200000000, -0.0001632000000000,  0.0001632000000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0183474000000000, -0.0018697400000000, -0.0018697400000000 ]  - [  -0.0076256500000000,  0.0007457300000000,  0.0007457300000000 ]  - [   0.0030690600000000,  0.0040839400000000, -0.0016525100000000 ]  - [  -0.0032186400000000, -0.0018804200000000,  0.0016860200000000 ]  - [   0.0030690600000000, -0.0016525100000000,  0.0040839400000000 ]  - [  -0.0032186400000000,  0.0016860200000000, -0.0018804200000000 ]  - [   0.0014779000000000,  0.0000858200000000,  0.0000858200000000 ]  - [  -0.0012913000000000, -0.0001633100000000, -0.0001633100000000 ]  - [  -0.0012863600000000, -0.0001659100000000, -0.0001659100000000 ]  - [   0.0014739400000000,  0.0000878500000000,  0.0000878500000000 ]  - [  -0.0032133500000000,  0.0016860600000000, -0.0018860400000000 ]  - [   0.0030609600000000, -0.0016444300000000,  0.0040859400000000 ]  - [  -0.0032133500000000, -0.0018860400000000,  0.0016860600000000 ]  - [   0.0030609600000000,  0.0040859400000000, -0.0016444300000000 ]  - [  -0.0076375800000000,  0.0007624900000000,  0.0007624900000000 ]  - [   0.0178420500000000, -0.0023346000000000, -0.0023346000000000 ]  - [   0.0014779000000000, -0.0000858200000000, -0.0000858200000000 ]  - [  -0.0012913000000000,  0.0001633100000000,  0.0001633100000000 ]  - [   0.0030690600000000,  0.0016525100000000, -0.0040839400000000 ]  - [  -0.0032186400000000, -0.0016860200000000,  0.0018804200000000 ]  - [   0.0030690600000000, -0.0040839400000000,  0.0016525100000000 ]  - [  -0.0032186400000000,  0.0018804200000000, -0.0016860200000000 ]  - [   0.0183474000000000,  0.0018697400000000,  0.0018697400000000 ]  - [  -0.0076256500000000, -0.0007457300000000, -0.0007457300000000 ]  - [  -0.0076375800000000, -0.0007624900000000, -0.0007624900000000 ]  - [   0.0178420500000000,  0.0023346000000000,  0.0023346000000000 ]  - [  -0.0032133500000000,  0.0018860400000000, -0.0016860600000000 ]  - [   0.0030609600000000, -0.0040859400000000,  0.0016444300000000 ]  - [  -0.0032133500000000, -0.0016860600000000,  0.0018860400000000 ]  - [   0.0030609600000000,  0.0016444300000000, -0.0040859400000000 ]  - [  -0.0012863600000000,  0.0001659100000000,  0.0001659100000000 ]  - [   0.0014739400000000, -0.0000878500000000, -0.0000878500000000 ]  - [  -0.0032133500000000, -0.0016860600000000, -0.0018860400000000 ]  - [   0.0030609600000000,  0.0016444300000000,  0.0040859400000000 ]  - [  -0.0012863600000000,  0.0001659100000000, -0.0001659100000000 ]  - [   0.0014739400000000, -0.0000878500000000,  0.0000878500000000 ]  - [  -0.0076375800000000, -0.0007624900000000,  0.0007624900000000 ]  - [   0.0178420500000000,  0.0023346000000000, -0.0023346000000000 ]  - [  -0.0032133500000000,  0.0018860400000000,  0.0016860600000000 ]  - [   0.0030609600000000, -0.0040859400000000, -0.0016444300000000 ]  - [   0.0030690600000000, -0.0040839400000000, -0.0016525100000000 ]  - [  -0.0032186400000000,  0.0018804200000000,  0.0016860200000000 ]  - [   0.0183474000000000,  0.0018697400000000, -0.0018697400000000 ]  - [  -0.0076256500000000, -0.0007457300000000,  0.0007457300000000 ]  - [   0.0014779000000000, -0.0000858200000000,  0.0000858200000000 ]  - [  -0.0012913000000000,  0.0001633100000000, -0.0001633100000000 ]  - [   0.0030690600000000,  0.0016525100000000,  0.0040839400000000 ]  - [  -0.0032186400000000, -0.0016860200000000, -0.0018804200000000 ]  - [  -0.0032133500000000, -0.0018860400000000, -0.0016860600000000 ]  - [   0.0030609600000000,  0.0040859400000000,  0.0016444300000000 ]  - [  -0.0076375800000000,  0.0007624900000000, -0.0007624900000000 ]  - [   0.0178420500000000, -0.0023346000000000,  0.0023346000000000 ]  - [  -0.0012863600000000, -0.0001659100000000,  0.0001659100000000 ]  - [   0.0014739400000000,  0.0000878500000000, -0.0000878500000000 ]  - [  -0.0032133500000000,  0.0016860600000000,  0.0018860400000000 ]  - [   0.0030609600000000, -0.0016444300000000, -0.0040859400000000 ]  - [   0.0030690600000000, -0.0016525100000000, -0.0040839400000000 ]  - [  -0.0032186400000000,  0.0016860200000000,  0.0018804200000000 ]  - [   0.0014779000000000,  0.0000858200000000, -0.0000858200000000 ]  - [  -0.0012913000000000, -0.0001633100000000,  0.0001633100000000 ]  - [   0.0183474000000000, -0.0018697400000000,  0.0018697400000000 ]  - [  -0.0076256500000000,  0.0007457300000000, -0.0007457300000000 ]  - [   0.0030690600000000,  0.0040839400000000,  0.0016525100000000 ]  - [  -0.0032186400000000, -0.0018804200000000, -0.0016860200000000 ]  - [  -0.1889961800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0162409000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0101467400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0066333700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0101467400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0066333700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0032646700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030302100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0242333500000000, -0.0000251500000000, -0.0000251500000000 ]  - [   0.0078533400000000,  0.0000099400000000,  0.0000099400000000 ]  - [  -0.0242333500000000,  0.0000251500000000, -0.0000251500000000 ]  - [   0.0078533400000000, -0.0000099400000000,  0.0000099400000000 ]  - [  -0.0242333500000000, -0.0000251500000000,  0.0000251500000000 ]  - [   0.0078533400000000,  0.0000099400000000, -0.0000099400000000 ]  - [  -0.0242333500000000,  0.0000251500000000,  0.0000251500000000 ]  - [   0.0078533400000000, -0.0000099400000000, -0.0000099400000000 ]  - [   0.0194300600000000,  0.0000000000000000,  0.0238221800000000 ]  - [   0.0193583300000000,  0.0000000000000000, -0.0236129400000000 ]  - [   0.0009431800000000,  0.0000000000000000,  0.0025958300000000 ]  - [   0.0009561200000000,  0.0000000000000000, -0.0025956100000000 ]  - [   0.0194300600000000,  0.0000000000000000, -0.0238221800000000 ]  - [   0.0193583300000000,  0.0000000000000000,  0.0236129400000000 ]  - [   0.0009431800000000,  0.0000000000000000, -0.0025958300000000 ]  - [   0.0009561200000000,  0.0000000000000000,  0.0025956100000000 ]  - [   0.0194300600000000,  0.0238221800000000,  0.0000000000000000 ]  - [   0.0193583300000000, -0.0236129400000000,  0.0000000000000000 ]  - [   0.0194300600000000, -0.0238221800000000,  0.0000000000000000 ]  - [   0.0193583300000000,  0.0236129400000000,  0.0000000000000000 ]  - [   0.0009431800000000,  0.0025958300000000,  0.0000000000000000 ]  - [   0.0009561200000000, -0.0025956100000000,  0.0000000000000000 ]  - [   0.0009431800000000, -0.0025958300000000,  0.0000000000000000 ]  - [   0.0009561200000000,  0.0025956100000000,  0.0000000000000000 ]