# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da07a6e2-902e-4f45-aae4-b1faac423908/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 K2O / Fm-3m (225) / materials id 971](https://mdr.nims.go.jp/datasets/7c9cb513-9c80-4c60-9190-50ba436c7870)

## 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,     3.209061745000000,     3.209061745000000 ] # a  - [     3.209061745000000,     0.000000000000000,     3.209061745000000 ] # b  - [     3.209061745000000,     3.209061745000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [    -0.155808781423120,     0.155808781423120,     0.155808781423120 ] # a*  - [     0.155808781423120,    -0.155808781423120,     0.155808781423120 ] # b*  - [     0.155808781423120,     0.155808781423120,    -0.155808781423120 ] # c*unit_cell:  lattice:  - [     6.418123490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.418123490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.418123490000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 6supercell:  lattice:  - [    12.836246980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.836246980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.836246980000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: K  # 33    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 38    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 39    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 60    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 61    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 62    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 63    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 64    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 65    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 66    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 67    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 68    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 70    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 71    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 72    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 73    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 74    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 75    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 76    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 77    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 78    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 79    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 80    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 82    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 83    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 84    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 85    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 86    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 87    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 88    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 89    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 90    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 91    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 92    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 93    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 94    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 95    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 41born_effective_charge:- # 1 (O)  - [ -1.991858210000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.991858210000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.991858210000000 ]- # 2 (K)  - [  0.995929110000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.995929110000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.995929110000000 ]- # 3 (K)  - [  0.995929110000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.995929110000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.995929110000000 ]dielectric_constant:  - [  3.247743850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.247743850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.247743850000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0307636800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0021158300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010640600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009859400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010640600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009859400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002681700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003304400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0031439500000000, -0.0000016300000000, -0.0000016300000000 ]  - [   0.0010195900000000,  0.0000005200000000,  0.0000005200000000 ]  - [  -0.0031439500000000,  0.0000016300000000, -0.0000016300000000 ]  - [   0.0010195900000000, -0.0000005200000000,  0.0000005200000000 ]  - [  -0.0031439500000000, -0.0000016300000000,  0.0000016300000000 ]  - [   0.0010195900000000,  0.0000005200000000, -0.0000005200000000 ]  - [  -0.0031439500000000,  0.0000016300000000,  0.0000016300000000 ]  - [   0.0010195900000000, -0.0000005200000000, -0.0000005200000000 ]  - [   0.0019736300000000,  0.0000000000000000,  0.0027582800000000 ]  - [   0.0019769900000000,  0.0000000000000000, -0.0027524300000000 ]  - [   0.0000011800000000,  0.0000000000000000,  0.0003612300000000 ]  - [   0.0000024400000000,  0.0000000000000000, -0.0003608100000000 ]  - [   0.0019736300000000,  0.0000000000000000, -0.0027582800000000 ]  - [   0.0019769900000000,  0.0000000000000000,  0.0027524300000000 ]  - [   0.0000011800000000,  0.0000000000000000, -0.0003612300000000 ]  - [   0.0000024400000000,  0.0000000000000000,  0.0003608100000000 ]  - [   0.0019736300000000,  0.0027582800000000,  0.0000000000000000 ]  - [   0.0019769900000000, -0.0027524300000000,  0.0000000000000000 ]  - [   0.0019736300000000, -0.0027582800000000,  0.0000000000000000 ]  - [   0.0019769900000000,  0.0027524300000000,  0.0000000000000000 ]  - [   0.0000011800000000,  0.0003612300000000,  0.0000000000000000 ]  - [   0.0000024400000000, -0.0003608100000000,  0.0000000000000000 ]  - [   0.0000011800000000, -0.0003612300000000,  0.0000000000000000 ]  - [   0.0000024400000000,  0.0003608100000000,  0.0000000000000000 ]  - [  -0.0001350800000000, -0.0000668400000000, -0.0000668400000000 ]  - [   0.0001149800000000,  0.0001197300000000,  0.0001197300000000 ]  - [  -0.0003785000000000,  0.0001435800000000, -0.0001656600000000 ]  - [   0.0004050100000000, -0.0001799400000000,  0.0006885600000000 ]  - [  -0.0003785000000000, -0.0001656600000000,  0.0001435800000000 ]  - [   0.0004050100000000,  0.0006885600000000, -0.0001799400000000 ]  - [  -0.0014148400000000,  0.0002769300000000,  0.0002769300000000 ]  - [   0.0040133700000000,  0.0000648800000000,  0.0000648800000000 ]  - [   0.0040987300000000,  0.0001548000000000,  0.0001548000000000 ]  - [  -0.0014107100000000,  0.0002742100000000,  0.0002742100000000 ]  - [   0.0004070900000000,  0.0006888500000000, -0.0001791300000000 ]  - [  -0.0003789700000000, -0.0001653700000000,  0.0001433000000000 ]  - [   0.0004070900000000, -0.0001791300000000,  0.0006888500000000 ]  - [  -0.0003789700000000,  0.0001433000000000, -0.0001653700000000 ]  - [   0.0001153900000000,  0.0001195500000000,  0.0001195500000000 ]  - [  -0.0001355400000000, -0.0000666600000000, -0.0000666600000000 ]  - [  -0.0014148400000000, -0.0002769300000000, -0.0002769300000000 ]  - [   0.0040133700000000, -0.0000648800000000, -0.0000648800000000 ]  - [  -0.0003785000000000,  0.0001656600000000, -0.0001435800000000 ]  - [   0.0004050100000000, -0.0006885600000000,  0.0001799400000000 ]  - [  -0.0003785000000000, -0.0001435800000000,  0.0001656600000000 ]  - [   0.0004050100000000,  0.0001799400000000, -0.0006885600000000 ]  - [  -0.0001350800000000,  0.0000668400000000,  0.0000668400000000 ]  - [   0.0001149800000000, -0.0001197300000000, -0.0001197300000000 ]  - [   0.0001153900000000, -0.0001195500000000, -0.0001195500000000 ]  - [  -0.0001355400000000,  0.0000666600000000,  0.0000666600000000 ]  - [   0.0004070900000000,  0.0001791300000000, -0.0006888500000000 ]  - [  -0.0003789700000000, -0.0001433000000000,  0.0001653700000000 ]  - [   0.0004070900000000, -0.0006888500000000,  0.0001791300000000 ]  - [  -0.0003789700000000,  0.0001653700000000, -0.0001433000000000 ]  - [   0.0040987300000000, -0.0001548000000000, -0.0001548000000000 ]  - [  -0.0014107100000000, -0.0002742100000000, -0.0002742100000000 ]  - [   0.0004070900000000, -0.0006888500000000, -0.0001791300000000 ]  - [  -0.0003789700000000,  0.0001653700000000,  0.0001433000000000 ]  - [   0.0040987300000000, -0.0001548000000000,  0.0001548000000000 ]  - [  -0.0014107100000000, -0.0002742100000000,  0.0002742100000000 ]  - [   0.0001153900000000, -0.0001195500000000,  0.0001195500000000 ]  - [  -0.0001355400000000,  0.0000666600000000, -0.0000666600000000 ]  - [   0.0004070900000000,  0.0001791300000000,  0.0006888500000000 ]  - [  -0.0003789700000000, -0.0001433000000000, -0.0001653700000000 ]  - [  -0.0003785000000000, -0.0001435800000000, -0.0001656600000000 ]  - [   0.0004050100000000,  0.0001799400000000,  0.0006885600000000 ]  - [  -0.0001350800000000,  0.0000668400000000, -0.0000668400000000 ]  - [   0.0001149800000000, -0.0001197300000000,  0.0001197300000000 ]  - [  -0.0014148400000000, -0.0002769300000000,  0.0002769300000000 ]  - [   0.0040133700000000, -0.0000648800000000,  0.0000648800000000 ]  - [  -0.0003785000000000,  0.0001656600000000,  0.0001435800000000 ]  - [   0.0004050100000000, -0.0006885600000000, -0.0001799400000000 ]  - [   0.0004070900000000, -0.0001791300000000, -0.0006888500000000 ]  - [  -0.0003789700000000,  0.0001433000000000,  0.0001653700000000 ]  - [   0.0001153900000000,  0.0001195500000000, -0.0001195500000000 ]  - [  -0.0001355400000000, -0.0000666600000000,  0.0000666600000000 ]  - [   0.0040987300000000,  0.0001548000000000, -0.0001548000000000 ]  - [  -0.0014107100000000,  0.0002742100000000, -0.0002742100000000 ]  - [   0.0004070900000000,  0.0006888500000000,  0.0001791300000000 ]  - [  -0.0003789700000000, -0.0001653700000000, -0.0001433000000000 ]  - [  -0.0003785000000000, -0.0001656600000000, -0.0001435800000000 ]  - [   0.0004050100000000,  0.0006885600000000,  0.0001799400000000 ]  - [  -0.0014148400000000,  0.0002769300000000, -0.0002769300000000 ]  - [   0.0040133700000000,  0.0000648800000000, -0.0000648800000000 ]  - [  -0.0001350800000000, -0.0000668400000000,  0.0000668400000000 ]  - [   0.0001149800000000,  0.0001197300000000, -0.0001197300000000 ]  - [  -0.0003785000000000,  0.0001435800000000,  0.0001656600000000 ]  - [   0.0004050100000000, -0.0001799400000000, -0.0006885600000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0001356500000000, -0.0000664700000000, -0.0000664700000000 ]  - [   0.0001155000000000,  0.0001428500000000,  0.0001428500000000 ]  - [  -0.0003795800000000,  0.0001189500000000, -0.0001650200000000 ]  - [   0.0004082100000000, -0.0001787900000000,  0.0002754600000000 ]  - [  -0.0003795800000000, -0.0001650200000000,  0.0001189500000000 ]  - [   0.0004082100000000,  0.0002754600000000, -0.0001787900000000 ]  - [  -0.0014088200000000,  0.0006843600000000,  0.0006843600000000 ]  - [   0.0041064100000000,  0.0001565600000000,  0.0001565600000000 ]  - [  -0.0014088200000000, -0.0006843600000000, -0.0006843600000000 ]  - [   0.0041064100000000, -0.0001565600000000, -0.0001565600000000 ]  - [  -0.0003795800000000,  0.0001650200000000, -0.0001189500000000 ]  - [   0.0004082100000000, -0.0002754600000000,  0.0001787900000000 ]  - [  -0.0003795800000000, -0.0001189500000000,  0.0001650200000000 ]  - [   0.0004082100000000,  0.0001787900000000, -0.0002754600000000 ]  - [  -0.0001356500000000,  0.0000664700000000,  0.0000664700000000 ]  - [   0.0001155000000000, -0.0001428500000000, -0.0001428500000000 ]  - [   0.0004042300000000, -0.0002757600000000, -0.0001800600000000 ]  - [  -0.0003776600000000,  0.0001658700000000,  0.0001203500000000 ]  - [   0.0040059100000000, -0.0000626700000000,  0.0000626700000000 ]  - [  -0.0014168500000000, -0.0006931800000000,  0.0006931800000000 ]  - [   0.0001149100000000, -0.0001441100000000,  0.0001441100000000 ]  - [  -0.0001347900000000,  0.0000669600000000, -0.0000669600000000 ]  - [   0.0004042300000000,  0.0001800600000000,  0.0002757600000000 ]  - [  -0.0003776600000000, -0.0001203500000000, -0.0001658700000000 ]  - [   0.0004042300000000, -0.0001800600000000, -0.0002757600000000 ]  - [  -0.0003776600000000,  0.0001203500000000,  0.0001658700000000 ]  - [   0.0001149100000000,  0.0001441100000000, -0.0001441100000000 ]  - [  -0.0001347900000000, -0.0000669600000000,  0.0000669600000000 ]  - [   0.0040059100000000,  0.0000626700000000, -0.0000626700000000 ]  - [  -0.0014168500000000,  0.0006931800000000, -0.0006931800000000 ]  - [   0.0004042300000000,  0.0002757600000000,  0.0001800600000000 ]  - [  -0.0003776600000000, -0.0001658700000000, -0.0001203500000000 ]  - [  -0.0283170900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010960800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001788700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001370900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001788700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001370900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000801200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000753800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000266500000000,  0.0002586900000000,  0.0002586900000000 ]  - [   0.0002392600000000, -0.0002629200000000, -0.0002629200000000 ]  - [   0.0002432600000000, -0.0002621800000000,  0.0002621800000000 ]  - [   0.0000244300000000,  0.0002596000000000, -0.0002596000000000 ]  - [   0.0002432600000000,  0.0002621800000000, -0.0002621800000000 ]  - [   0.0000244300000000, -0.0002596000000000,  0.0002596000000000 ]  - [   0.0000266500000000, -0.0002586900000000, -0.0002586900000000 ]  - [   0.0002392600000000,  0.0002629200000000,  0.0002629200000000 ]  - [  -0.0004017200000000,  0.0000787700000000,  0.0000787700000000 ]  - [   0.0001986300000000,  0.0000250300000000,  0.0000250300000000 ]  - [  -0.0004042100000000,  0.0000746200000000, -0.0000746200000000 ]  - [   0.0001975900000000,  0.0000250900000000, -0.0000250900000000 ]  - [  -0.0004042100000000, -0.0000746200000000,  0.0000746200000000 ]  - [   0.0001975900000000, -0.0000250900000000,  0.0000250900000000 ]  - [  -0.0004017200000000, -0.0000787700000000, -0.0000787700000000 ]  - [   0.0001986300000000, -0.0000250300000000, -0.0000250300000000 ]  - [   0.0096447200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0098217400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000258600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000218700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000258600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000218700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000023900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000001900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006021900000000, -0.0000760700000000,  0.0010446000000000 ]  - [   0.0006008900000000, -0.0000780500000000, -0.0010519500000000 ]  - [   0.0000144200000000, -0.0000246600000000,  0.0000417600000000 ]  - [   0.0000114100000000, -0.0000246000000000, -0.0000420500000000 ]  - [   0.0006021900000000,  0.0000760700000000, -0.0010446000000000 ]  - [   0.0006008900000000,  0.0000780500000000,  0.0010519500000000 ]  - [   0.0000144200000000,  0.0000246600000000, -0.0000417600000000 ]  - [   0.0000114100000000,  0.0000246000000000,  0.0000420500000000 ]  - [  -0.0023792500000000,  0.0000212100000000, -0.0000684600000000 ]  - [   0.0003715600000000,  0.0000001900000000, -0.0000966800000000 ]  - [  -0.0023792500000000, -0.0000212100000000,  0.0000684600000000 ]  - [   0.0003715600000000, -0.0000001900000000,  0.0000966800000000 ]  - [  -0.0001257700000000,  0.0000003500000000, -0.0000958400000000 ]  - [   0.0001003000000000, -0.0000005600000000,  0.0000260800000000 ]  - [  -0.0001257700000000, -0.0000003500000000,  0.0000958400000000 ]  - [   0.0001003000000000,  0.0000005600000000, -0.0000260800000000 ]  - [   0.0006021900000000,  0.0010446000000000, -0.0000760700000000 ]  - [   0.0006008900000000, -0.0010519500000000, -0.0000780500000000 ]  - [   0.0006021900000000, -0.0010446000000000,  0.0000760700000000 ]  - [   0.0006008900000000,  0.0010519500000000,  0.0000780500000000 ]  - [   0.0000144200000000,  0.0000417600000000, -0.0000246600000000 ]  - [   0.0000114100000000, -0.0000420500000000, -0.0000246000000000 ]  - [   0.0000144200000000, -0.0000417600000000,  0.0000246600000000 ]  - [   0.0000114100000000,  0.0000420500000000,  0.0000246000000000 ]  - [  -0.0023792500000000, -0.0000684600000000,  0.0000212100000000 ]  - [   0.0003715600000000, -0.0000966800000000,  0.0000001900000000 ]  - [  -0.0001257700000000, -0.0000958400000000,  0.0000003500000000 ]  - [   0.0001003000000000,  0.0000260800000000, -0.0000005600000000 ]  - [  -0.0023792500000000,  0.0000684600000000, -0.0000212100000000 ]  - [   0.0003715600000000,  0.0000966800000000, -0.0000001900000000 ]  - [  -0.0001257700000000,  0.0000958400000000, -0.0000003500000000 ]  - [   0.0001003000000000, -0.0000260800000000,  0.0000005600000000 ]