# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe5c55b4-1c55-41c2-9afa-21db4dd63c78/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 LiCaAs / F-43m (216) / materials id 961684](https://mdr.nims.go.jp/datasets/9c31bf80-db3e-4098-9dbb-de2ad496e80d)

## 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: "F-43m"  number: 216  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,     3.294663825000000,     3.294663825000000 ] # a  - [     3.294663825000000,     0.000000000000000,     3.294663825000000 ] # b  - [     3.294663825000000,     3.294663825000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Ca # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000  - symbol: As # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [    -0.151760551776478,     0.151760551776478,     0.151760551776478 ] # a*  - [     0.151760551776478,    -0.151760551776478,     0.151760551776478 ] # b*  - [     0.151760551776478,     0.151760551776478,    -0.151760551776478 ] # c*unit_cell:  lattice:  - [     6.589327650000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.589327650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.589327650000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: As # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 9supercell:  lattice:  - [    13.178655300000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.178655300000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.178655300000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Ca # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: As # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 65born_effective_charge:- # 1 (Li)  - [  0.830134680000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.830134680000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.830134680000000 ]- # 2 (Ca)  - [  1.707526490000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.707526490000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.707526490000000 ]- # 3 (As)  - [ -2.537661160000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.537661160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.537661160000000 ]dielectric_constant:  - [  6.776537490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.776537490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.776537490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0192699300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001000800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000282200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000857400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000282200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000857400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002431200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000349600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005071500000000, -0.0002413600000000, -0.0002413600000000 ]  - [   0.0000812700000000,  0.0000383500000000,  0.0000383500000000 ]  - [  -0.0005076700000000, -0.0002414000000000,  0.0002414000000000 ]  - [   0.0000806000000000,  0.0000383700000000, -0.0000383700000000 ]  - [  -0.0005076700000000,  0.0002414000000000, -0.0002414000000000 ]  - [   0.0000806000000000, -0.0000383700000000,  0.0000383700000000 ]  - [  -0.0005071500000000,  0.0002413600000000,  0.0002413600000000 ]  - [   0.0000812700000000, -0.0000383500000000, -0.0000383500000000 ]  - [   0.0002507000000000,  0.0002418800000000, -0.0001668900000000 ]  - [   0.0002512400000000,  0.0002407500000000,  0.0001663900000000 ]  - [   0.0000263500000000, -0.0000383300000000,  0.0000338300000000 ]  - [   0.0000261200000000, -0.0000379400000000, -0.0000336700000000 ]  - [   0.0002507000000000, -0.0002418800000000,  0.0001668900000000 ]  - [   0.0002512400000000, -0.0002407500000000, -0.0001663900000000 ]  - [   0.0000263500000000,  0.0000383300000000, -0.0000338300000000 ]  - [   0.0000261200000000,  0.0000379400000000,  0.0000336700000000 ]  - [   0.0002507000000000, -0.0001668900000000,  0.0002418800000000 ]  - [   0.0002512400000000,  0.0001663900000000,  0.0002407500000000 ]  - [   0.0002507000000000,  0.0001668900000000, -0.0002418800000000 ]  - [   0.0002512400000000, -0.0001663900000000, -0.0002407500000000 ]  - [   0.0000263500000000,  0.0000338300000000, -0.0000383300000000 ]  - [   0.0000261200000000, -0.0000336700000000, -0.0000379400000000 ]  - [   0.0000263500000000, -0.0000338300000000,  0.0000383300000000 ]  - [   0.0000261200000000,  0.0000336700000000,  0.0000379400000000 ]  - [   0.0077384700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0078801600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000103700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000093300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000103700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000093300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001301400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001299000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005556500000000, -0.0001682600000000, -0.0001682600000000 ]  - [  -0.0000807200000000,  0.0000546000000000,  0.0000546000000000 ]  - [  -0.0000809200000000,  0.0000549500000000, -0.0000549500000000 ]  - [   0.0005602200000000, -0.0001696400000000,  0.0001696400000000 ]  - [  -0.0000809200000000, -0.0000549500000000,  0.0000549500000000 ]  - [   0.0005602200000000,  0.0001696400000000, -0.0001696400000000 ]  - [   0.0005556500000000,  0.0001682600000000,  0.0001682600000000 ]  - [  -0.0000807200000000, -0.0000546000000000, -0.0000546000000000 ]  - [  -0.0019522300000000,  0.0008989500000000, -0.0000130400000000 ]  - [   0.0002184200000000, -0.0000552300000000,  0.0000003700000000 ]  - [  -0.0002154900000000, -0.0002075600000000,  0.0000002300000000 ]  - [   0.0000926400000000, -0.0000252400000000, -0.0000006400000000 ]  - [  -0.0019522300000000, -0.0008989500000000,  0.0000130400000000 ]  - [   0.0002184200000000,  0.0000552300000000, -0.0000003700000000 ]  - [  -0.0002154900000000,  0.0002075600000000, -0.0000002300000000 ]  - [   0.0000926400000000,  0.0000252400000000,  0.0000006400000000 ]  - [  -0.0019522300000000, -0.0000130400000000,  0.0008989500000000 ]  - [   0.0002184200000000,  0.0000003700000000, -0.0000552300000000 ]  - [  -0.0019522300000000,  0.0000130400000000, -0.0008989500000000 ]  - [   0.0002184200000000, -0.0000003700000000,  0.0000552300000000 ]  - [  -0.0002154900000000,  0.0000002300000000, -0.0002075600000000 ]  - [   0.0000926400000000, -0.0000006400000000, -0.0000252400000000 ]  - [  -0.0002154900000000, -0.0000002300000000,  0.0002075600000000 ]  - [   0.0000926400000000,  0.0000006400000000,  0.0000252400000000 ]  - [   0.0025760100000000,  0.0005194600000000,  0.0005194600000000 ]  - [  -0.0004394900000000, -0.0002183500000000, -0.0002183500000000 ]  - [   0.0002658700000000,  0.0000081000000000,  0.0001671100000000 ]  - [  -0.0003133300000000,  0.0001909300000000,  0.0000908100000000 ]  - [   0.0002658700000000,  0.0001671100000000,  0.0000081000000000 ]  - [  -0.0003133300000000,  0.0000908100000000,  0.0001909300000000 ]  - [   0.0001476700000000, -0.0002827300000000, -0.0002827300000000 ]  - [  -0.0001077200000000, -0.0000244900000000, -0.0000244900000000 ]  - [   0.0025760100000000, -0.0005194600000000, -0.0005194600000000 ]  - [  -0.0004394900000000,  0.0002183500000000,  0.0002183500000000 ]  - [   0.0002658700000000, -0.0000081000000000, -0.0001671100000000 ]  - [  -0.0003133300000000, -0.0001909300000000, -0.0000908100000000 ]  - [   0.0002658700000000, -0.0001671100000000, -0.0000081000000000 ]  - [  -0.0003133300000000, -0.0000908100000000, -0.0001909300000000 ]  - [   0.0001476700000000,  0.0002827300000000,  0.0002827300000000 ]  - [  -0.0001077200000000,  0.0000244900000000,  0.0000244900000000 ]  - [  -0.0004376500000000,  0.0002168800000000, -0.0002168800000000 ]  - [   0.0026331000000000, -0.0004782300000000,  0.0004782300000000 ]  - [  -0.0003146900000000, -0.0001920600000000,  0.0000915600000000 ]  - [   0.0002649600000000, -0.0000079200000000,  0.0001670400000000 ]  - [  -0.0003146900000000, -0.0000915600000000,  0.0001920600000000 ]  - [   0.0002649600000000, -0.0001670400000000,  0.0000079200000000 ]  - [  -0.0001081100000000,  0.0000245200000000, -0.0000245200000000 ]  - [   0.0001456900000000,  0.0002819200000000, -0.0002819200000000 ]  - [  -0.0004376500000000, -0.0002168800000000,  0.0002168800000000 ]  - [   0.0026331000000000,  0.0004782300000000, -0.0004782300000000 ]  - [  -0.0003146900000000,  0.0001920600000000, -0.0000915600000000 ]  - [   0.0002649600000000,  0.0000079200000000, -0.0001670400000000 ]  - [  -0.0003146900000000,  0.0000915600000000, -0.0001920600000000 ]  - [   0.0002649600000000,  0.0001670400000000, -0.0000079200000000 ]  - [  -0.0001081100000000, -0.0000245200000000,  0.0000245200000000 ]  - [   0.0001456900000000, -0.0002819200000000,  0.0002819200000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0078845000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0077338700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000101600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000109300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000101600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000109300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001293700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001304000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005552700000000,  0.0001685100000000,  0.0001685100000000 ]  - [  -0.0000803200000000, -0.0000549100000000, -0.0000549100000000 ]  - [  -0.0000812200000000, -0.0000552800000000,  0.0000552800000000 ]  - [   0.0005590900000000,  0.0001693100000000, -0.0001693100000000 ]  - [  -0.0000812200000000,  0.0000552800000000, -0.0000552800000000 ]  - [   0.0005590900000000, -0.0001693100000000,  0.0001693100000000 ]  - [   0.0005552700000000, -0.0001685100000000, -0.0001685100000000 ]  - [  -0.0000803200000000,  0.0000549100000000,  0.0000549100000000 ]  - [  -0.0019526800000000, -0.0008987600000000, -0.0000130500000000 ]  - [   0.0002182800000000,  0.0002072700000000,  0.0000013300000000 ]  - [  -0.0002158000000000,  0.0000548700000000,  0.0000004900000000 ]  - [   0.0000922200000000,  0.0000259000000000, -0.0000004700000000 ]  - [  -0.0019526800000000,  0.0008987600000000,  0.0000130500000000 ]  - [   0.0002182800000000, -0.0002072700000000, -0.0000013300000000 ]  - [  -0.0002158000000000, -0.0000548700000000, -0.0000004900000000 ]  - [   0.0000922200000000, -0.0000259000000000,  0.0000004700000000 ]  - [  -0.0019526800000000, -0.0000130500000000, -0.0008987600000000 ]  - [   0.0002182800000000,  0.0000013300000000,  0.0002072700000000 ]  - [  -0.0019526800000000,  0.0000130500000000,  0.0008987600000000 ]  - [   0.0002182800000000, -0.0000013300000000, -0.0002072700000000 ]  - [  -0.0002158000000000,  0.0000004900000000,  0.0000548700000000 ]  - [   0.0000922200000000, -0.0000004700000000,  0.0000259000000000 ]  - [  -0.0002158000000000, -0.0000004900000000, -0.0000548700000000 ]  - [   0.0000922200000000,  0.0000004700000000, -0.0000259000000000 ]  - [  -0.0565029400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010041800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002383500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001349300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002383500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001349300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005269100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001675600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011344800000000,  0.0005497500000000,  0.0005497500000000 ]  - [   0.0003043600000000, -0.0001354000000000, -0.0001354000000000 ]  - [  -0.0011455500000000,  0.0005524900000000, -0.0005524900000000 ]  - [   0.0003067500000000, -0.0001373600000000,  0.0001373600000000 ]  - [  -0.0011455500000000, -0.0005524900000000,  0.0005524900000000 ]  - [   0.0003067500000000,  0.0001373600000000, -0.0001373600000000 ]  - [  -0.0011344800000000, -0.0005497500000000, -0.0005497500000000 ]  - [   0.0003043600000000,  0.0001354000000000,  0.0001354000000000 ]  - [   0.0009835800000000, -0.0005464300000000,  0.0012032200000000 ]  - [   0.0009821200000000, -0.0005557100000000, -0.0011978400000000 ]  - [   0.0001348700000000,  0.0001354400000000, -0.0000851800000000 ]  - [   0.0001348900000000,  0.0001370100000000,  0.0000860200000000 ]  - [   0.0009835800000000,  0.0005464300000000, -0.0012032200000000 ]  - [   0.0009821200000000,  0.0005557100000000,  0.0011978400000000 ]  - [   0.0001348700000000, -0.0001354400000000,  0.0000851800000000 ]  - [   0.0001348900000000, -0.0001370100000000, -0.0000860200000000 ]  - [   0.0009835800000000,  0.0012032200000000, -0.0005464300000000 ]  - [   0.0009821200000000, -0.0011978400000000, -0.0005557100000000 ]  - [   0.0009835800000000, -0.0012032200000000,  0.0005464300000000 ]  - [   0.0009821200000000,  0.0011978400000000,  0.0005557100000000 ]  - [   0.0001348700000000, -0.0000851800000000,  0.0001354400000000 ]  - [   0.0001348900000000,  0.0000860200000000,  0.0001370100000000 ]  - [   0.0001348700000000,  0.0000851800000000, -0.0001354400000000 ]  - [   0.0001348900000000, -0.0000860200000000, -0.0001370100000000 ]  - [   0.0108759300000000,  0.0080466600000000,  0.0080466600000000 ]  - [  -0.0011074300000000,  0.0003251200000000,  0.0003251200000000 ]  - [   0.0007123000000000,  0.0000999600000000, -0.0005329100000000 ]  - [  -0.0004811100000000, -0.0002023400000000,  0.0000909600000000 ]  - [   0.0007123000000000, -0.0005329100000000,  0.0000999600000000 ]  - [  -0.0004811100000000,  0.0000909600000000, -0.0002023400000000 ]  - [   0.0000420400000000,  0.0004166000000000,  0.0004166000000000 ]  - [  -0.0001621900000000, -0.0000236700000000, -0.0000236700000000 ]  - [   0.0108759300000000, -0.0080466600000000, -0.0080466600000000 ]  - [  -0.0011074300000000, -0.0003251200000000, -0.0003251200000000 ]  - [   0.0007123000000000, -0.0000999600000000,  0.0005329100000000 ]  - [  -0.0004811100000000,  0.0002023400000000, -0.0000909600000000 ]  - [   0.0007123000000000,  0.0005329100000000, -0.0000999600000000 ]  - [  -0.0004811100000000, -0.0000909600000000,  0.0002023400000000 ]  - [   0.0000420400000000, -0.0004166000000000, -0.0004166000000000 ]  - [  -0.0001621900000000,  0.0000236700000000,  0.0000236700000000 ]  - [   0.0107293100000000, -0.0078297400000000,  0.0078297400000000 ]  - [  -0.0011145300000000, -0.0003297900000000,  0.0003297900000000 ]  - [   0.0007130300000000, -0.0000979700000000, -0.0005323600000000 ]  - [  -0.0004786700000000,  0.0002023900000000,  0.0000915300000000 ]  - [   0.0007130300000000,  0.0005323600000000,  0.0000979700000000 ]  - [  -0.0004786700000000, -0.0000915300000000, -0.0002023900000000 ]  - [   0.0000431200000000, -0.0004178700000000,  0.0004178700000000 ]  - [  -0.0001616900000000,  0.0000246400000000, -0.0000246400000000 ]  - [   0.0107293100000000,  0.0078297400000000, -0.0078297400000000 ]  - [  -0.0011145300000000,  0.0003297900000000, -0.0003297900000000 ]  - [   0.0007130300000000,  0.0000979700000000,  0.0005323600000000 ]  - [  -0.0004786700000000, -0.0002023900000000, -0.0000915300000000 ]  - [   0.0007130300000000, -0.0005323600000000, -0.0000979700000000 ]  - [  -0.0004786700000000,  0.0000915300000000,  0.0002023900000000 ]  - [   0.0000431200000000,  0.0004178700000000, -0.0004178700000000 ]  - [  -0.0001616900000000, -0.0000246400000000,  0.0000246400000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0026288100000000,  0.0004703800000000,  0.0004703800000000 ]  - [  -0.0004383600000000,  0.0000080300000000,  0.0000080300000000 ]  - [   0.0002644700000000, -0.0002176100000000,  0.0001677300000000 ]  - [  -0.0003149700000000,  0.0001913400000000, -0.0002824000000000 ]  - [   0.0002644700000000,  0.0001677300000000, -0.0002176100000000 ]  - [  -0.0003149700000000, -0.0002824000000000,  0.0001913400000000 ]  - [   0.0001460800000000,  0.0000906500000000,  0.0000906500000000 ]  - [  -0.0001085800000000, -0.0000246000000000, -0.0000246000000000 ]  - [   0.0026288100000000, -0.0004703800000000, -0.0004703800000000 ]  - [  -0.0004383600000000, -0.0000080300000000, -0.0000080300000000 ]  - [   0.0002644700000000,  0.0002176100000000, -0.0001677300000000 ]  - [  -0.0003149700000000, -0.0001913400000000,  0.0002824000000000 ]  - [   0.0002644700000000, -0.0001677300000000,  0.0002176100000000 ]  - [  -0.0003149700000000,  0.0002824000000000, -0.0001913400000000 ]  - [   0.0001460800000000, -0.0000906500000000, -0.0000906500000000 ]  - [  -0.0001085800000000,  0.0000246000000000,  0.0000246000000000 ]  - [   0.0025777200000000, -0.0005274800000000,  0.0005274800000000 ]  - [  -0.0004399400000000, -0.0000081100000000,  0.0000081100000000 ]  - [   0.0002638700000000,  0.0002176500000000,  0.0001667900000000 ]  - [  -0.0003153300000000, -0.0001913700000000, -0.0002818100000000 ]  - [   0.0002638700000000, -0.0001667900000000, -0.0002176500000000 ]  - [  -0.0003153300000000,  0.0002818100000000,  0.0001913700000000 ]  - [   0.0001444000000000, -0.0000911900000000,  0.0000911900000000 ]  - [  -0.0001086400000000,  0.0000243700000000, -0.0000243700000000 ]  - [   0.0025777200000000,  0.0005274800000000, -0.0005274800000000 ]  - [  -0.0004399400000000,  0.0000081100000000, -0.0000081100000000 ]  - [   0.0002638700000000, -0.0002176500000000, -0.0001667900000000 ]  - [  -0.0003153300000000,  0.0001913700000000,  0.0002818100000000 ]  - [   0.0002638700000000,  0.0001667900000000,  0.0002176500000000 ]  - [  -0.0003153300000000, -0.0002818100000000, -0.0001913700000000 ]  - [   0.0001444000000000,  0.0000911900000000, -0.0000911900000000 ]  - [  -0.0001086400000000, -0.0000243700000000,  0.0000243700000000 ]  - [   0.0107436200000000,  0.0078268500000000,  0.0078268500000000 ]  - [  -0.0011136600000000,  0.0001002300000000,  0.0001002300000000 ]  - [   0.0007115400000000,  0.0003272600000000, -0.0005322600000000 ]  - [  -0.0004811500000000, -0.0002026200000000,  0.0004172300000000 ]  - [   0.0007115400000000, -0.0005322600000000,  0.0003272600000000 ]  - [  -0.0004811500000000,  0.0004172300000000, -0.0002026200000000 ]  - [   0.0000414200000000,  0.0000908400000000,  0.0000908400000000 ]  - [  -0.0001627900000000, -0.0000241200000000, -0.0000241200000000 ]  - [   0.0107436200000000, -0.0078268500000000, -0.0078268500000000 ]  - [  -0.0011136600000000, -0.0001002300000000, -0.0001002300000000 ]  - [   0.0007115400000000, -0.0003272600000000,  0.0005322600000000 ]  - [  -0.0004811500000000,  0.0002026200000000, -0.0004172300000000 ]  - [   0.0007115400000000,  0.0005322600000000, -0.0003272600000000 ]  - [  -0.0004811500000000, -0.0004172300000000,  0.0002026200000000 ]  - [   0.0000414200000000, -0.0000908400000000, -0.0000908400000000 ]  - [  -0.0001627900000000,  0.0000241200000000,  0.0000241200000000 ]  - [   0.0108600600000000, -0.0080497200000000,  0.0080497200000000 ]  - [  -0.0011094000000000, -0.0000974100000000,  0.0000974100000000 ]  - [   0.0007125500000000, -0.0003269100000000, -0.0005333100000000 ]  - [  -0.0004805800000000,  0.0002022300000000,  0.0004176200000000 ]  - [   0.0007125500000000,  0.0005333100000000,  0.0003269100000000 ]  - [  -0.0004805800000000, -0.0004176200000000, -0.0002022300000000 ]  - [   0.0000425600000000, -0.0000912900000000,  0.0000912900000000 ]  - [  -0.0001628300000000,  0.0000240200000000, -0.0000240200000000 ]  - [   0.0108600600000000,  0.0080497200000000, -0.0080497200000000 ]  - [  -0.0011094000000000,  0.0000974100000000, -0.0000974100000000 ]  - [   0.0007125500000000,  0.0003269100000000,  0.0005333100000000 ]  - [  -0.0004805800000000, -0.0002022300000000, -0.0004176200000000 ]  - [   0.0007125500000000, -0.0005333100000000, -0.0003269100000000 ]  - [  -0.0004805800000000,  0.0004176200000000,  0.0002022300000000 ]  - [   0.0000425600000000,  0.0000912900000000, -0.0000912900000000 ]  - [  -0.0001628300000000, -0.0000240200000000,  0.0000240200000000 ]  - [  -0.0567200900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011803300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006869500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010211900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006869500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010211900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002613400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002481400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0015799300000000,  0.0004332100000000,  0.0004332100000000 ]  - [   0.0007351200000000, -0.0000652300000000, -0.0000652300000000 ]  - [  -0.0015823100000000,  0.0004287000000000, -0.0004287000000000 ]  - [   0.0007354400000000, -0.0000649500000000,  0.0000649500000000 ]  - [  -0.0015823100000000, -0.0004287000000000,  0.0004287000000000 ]  - [   0.0007354400000000,  0.0000649500000000, -0.0000649500000000 ]  - [  -0.0015799300000000, -0.0004332100000000, -0.0004332100000000 ]  - [   0.0007351200000000,  0.0000652300000000,  0.0000652300000000 ]  - [   0.0012615200000000, -0.0004307500000000,  0.0021012700000000 ]  - [   0.0012579000000000, -0.0004307200000000, -0.0021048200000000 ]  - [  -0.0000411800000000,  0.0000651600000000,  0.0002970100000000 ]  - [  -0.0000419100000000,  0.0000653800000000, -0.0002976000000000 ]  - [   0.0012615200000000,  0.0004307500000000, -0.0021012700000000 ]  - [   0.0012579000000000,  0.0004307200000000,  0.0021048200000000 ]  - [  -0.0000411800000000, -0.0000651600000000, -0.0002970100000000 ]  - [  -0.0000419100000000, -0.0000653800000000,  0.0002976000000000 ]  - [   0.0012615200000000,  0.0021012700000000, -0.0004307500000000 ]  - [   0.0012579000000000, -0.0021048200000000, -0.0004307200000000 ]  - [   0.0012615200000000, -0.0021012700000000,  0.0004307500000000 ]  - [   0.0012579000000000,  0.0021048200000000,  0.0004307200000000 ]  - [  -0.0000411800000000,  0.0002970100000000,  0.0000651600000000 ]  - [  -0.0000419100000000, -0.0002976000000000,  0.0000653800000000 ]  - [  -0.0000411800000000, -0.0002970100000000, -0.0000651600000000 ]  - [  -0.0000419100000000,  0.0002976000000000, -0.0000653800000000 ]