# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddaf887a-717a-4057-a747-40adeb2d1a1a/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 SiO2 / Ia-3d (230) / materials id 558891](https://mdr.nims.go.jp/datasets/470e4944-9808-47d8-8c3c-3be53394d08e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.090596160000000,     5.090596160000000,     5.090596160000000 ] # a  - [     5.090596160000000,    -5.090596160000000,     5.090596160000000 ] # b  - [     5.090596160000000,     5.090596160000000,    -5.090596160000000 ] # c  points:  - symbol: Si # 1    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 5    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 7    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 8    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 9    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 11    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: O  # 13    coordinates: [  0.314072220000000,  0.407036110000000,  0.657036110000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.342963890000000,  0.685927780000000,  0.592963890000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.657036110000000,  0.842963890000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.407036110000000,  0.250000000000000,  0.092963890000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.157036110000000,  0.907036110000000,  0.814072220000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.250000000000000,  0.092963890000000,  0.407036110000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.592963890000000,  0.342963890000000,  0.685927780000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.157036110000000,  0.750000000000000,  0.342963890000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.907036110000000,  0.814072220000000,  0.157036110000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.407036110000000,  0.657036110000000,  0.314072220000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.750000000000000,  0.342963890000000,  0.157036110000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.592963890000000,  0.750000000000000,  0.907036110000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.657036110000000,  0.842963890000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.342963890000000,  0.157036110000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.907036110000000,  0.592963890000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.657036110000000,  0.314072220000000,  0.407036110000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.092963890000000,  0.407036110000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.092963890000000,  0.185927780000000,  0.842963890000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.750000000000000,  0.907036110000000,  0.592963890000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.842963890000000,  0.250000000000000,  0.657036110000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.185927780000000,  0.842963890000000,  0.092963890000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.814072220000000,  0.157036110000000,  0.907036110000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.842963890000000,  0.092963890000000,  0.185927780000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.685927780000000,  0.592963890000000,  0.342963890000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098220323177237,     0.098220323177237 ] # a*  - [     0.098220323177237,     0.000000000000000,     0.098220323177237 ] # b*  - [     0.098220323177237,     0.098220323177237,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.181192319999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.181192319999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.181192319999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 14    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 16    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 18    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 20    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 21    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 22    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 23    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 24    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.375000000000000,  0.282036110000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.467963890000000,  0.125000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.625000000000000,  0.217963890000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.967963890000000,  0.125000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.782036110000000,  0.032036110000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.125000000000000,  0.282036110000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.217963890000000,  0.467963890000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.467963890000000,  0.875000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.032036110000000,  0.125000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.282036110000000,  0.032036110000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.875000000000000,  0.282036110000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.532036110000000,  0.375000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.217963890000000,  0.032036110000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.282036110000000,  0.467963890000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.217963890000000,  0.532036110000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.032036110000000,  0.375000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.282036110000000,  0.967963890000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.467963890000000,  0.375000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.375000000000000,  0.217963890000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.032036110000000,  0.625000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.375000000000000,  0.717963890000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.125000000000000,  0.782036110000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.717963890000000,  0.467963890000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.125000000000000,  0.217963890000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.875000000000000,  0.782036110000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.967963890000000,  0.625000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.125000000000000,  0.717963890000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.467963890000000,  0.625000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.282036110000000,  0.532036110000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.625000000000000,  0.782036110000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.717963890000000,  0.967963890000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.967963890000000,  0.375000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.532036110000000,  0.625000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.782036110000000,  0.532036110000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.375000000000000,  0.782036110000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.032036110000000,  0.875000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.717963890000000,  0.532036110000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.782036110000000,  0.967963890000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.717963890000000,  0.032036110000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.532036110000000,  0.875000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.782036110000000,  0.467963890000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.967963890000000,  0.875000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.875000000000000,  0.717963890000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.532036110000000,  0.125000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.875000000000000,  0.217963890000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.625000000000000,  0.282036110000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.217963890000000,  0.967963890000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.625000000000000,  0.717963890000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 48supercell:  lattice:  - [    10.181192319999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.181192319999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.181192319999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 14    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 16    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 18    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 20    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 21    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 22    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 23    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 24    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.375000000000000,  0.282036110000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.467963890000000,  0.125000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.625000000000000,  0.217963890000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.967963890000000,  0.125000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.782036110000000,  0.032036110000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.125000000000000,  0.282036110000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.217963890000000,  0.467963890000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.467963890000000,  0.875000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.032036110000000,  0.125000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.282036110000000,  0.032036110000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.875000000000000,  0.282036110000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.532036110000000,  0.375000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.217963890000000,  0.032036110000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.282036110000000,  0.467963890000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.217963890000000,  0.532036110000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.032036110000000,  0.375000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.282036110000000,  0.967963890000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.467963890000000,  0.375000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.375000000000000,  0.217963890000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.032036110000000,  0.625000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.375000000000000,  0.717963890000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.125000000000000,  0.782036110000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.717963890000000,  0.467963890000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.125000000000000,  0.217963890000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.875000000000000,  0.782036110000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.967963890000000,  0.625000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.125000000000000,  0.717963890000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.467963890000000,  0.625000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.282036110000000,  0.532036110000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.625000000000000,  0.782036110000000,  0.467963890000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.717963890000000,  0.967963890000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.967963890000000,  0.375000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.532036110000000,  0.625000000000000,  0.282036110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.782036110000000,  0.532036110000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.375000000000000,  0.782036110000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.032036110000000,  0.875000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.717963890000000,  0.532036110000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.782036110000000,  0.967963890000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.717963890000000,  0.032036110000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.532036110000000,  0.875000000000000,  0.782036110000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.782036110000000,  0.467963890000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.967963890000000,  0.875000000000000,  0.217963890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.875000000000000,  0.717963890000000,  0.032036110000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.532036110000000,  0.125000000000000,  0.717963890000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.875000000000000,  0.217963890000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.625000000000000,  0.282036110000000,  0.532036110000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.217963890000000,  0.967963890000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.625000000000000,  0.717963890000000,  0.967963890000000 ]    mass: 15.999400    reduced_to: 48displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4810911000000000, -0.0077223500000000,  0.0000545300000000 ]  - [   0.0040126100000000,  0.0018237500000000,  0.0003022200000000 ]  - [   0.0015010900000000,  0.0039305500000000,  0.0051553100000000 ]  - [   0.0101060400000000, -0.0105486600000000, -0.0038899700000000 ]  - [  -0.0001642800000000,  0.0002957600000000, -0.0029761300000000 ]  - [   0.0040201900000000, -0.0018179100000000,  0.0003015700000000 ]  - [   0.0014965200000000, -0.0038776300000000, -0.0009729400000000 ]  - [   0.0524069900000000, -0.0203313600000000, -0.0296969100000000 ]  - [   0.0208037500000000,  0.0000097900000000,  0.0049318100000000 ]  - [  -0.0065708100000000,  0.0000016900000000, -0.0037891800000000 ]  - [   0.0100828100000000,  0.0104990200000000, -0.0038606200000000 ]  - [   0.0067699600000000,  0.0000065500000000, -0.0040627700000000 ]  - [   0.0032345100000000,  0.0000009500000000, -0.0000020000000000 ]  - [   0.0070528000000000,  0.0107081500000000,  0.0204703000000000 ]  - [   0.0015250700000000,  0.0038738400000000, -0.0009798200000000 ]  - [  -0.0087124200000000, -0.0105295000000000, -0.0039325900000000 ]  - [   0.0525912700000000,  0.0206824500000000, -0.0298464900000000 ]  - [   0.0069436800000000, -0.0107334600000000,  0.0205415800000000 ]  - [   0.0015206500000000, -0.0039260700000000,  0.0051525100000000 ]  - [  -0.0001857400000000, -0.0003087400000000, -0.0029842200000000 ]  - [  -0.0050805200000000,  0.0000145300000000,  0.0049277000000000 ]  - [   0.0072079800000000, -0.0000155100000000,  0.0037885400000000 ]  - [  -0.0087217700000000,  0.0105181600000000, -0.0039226800000000 ]  - [  -0.0070888200000000, -0.0000026800000000,  0.0037981200000000 ]  - [  -0.0185812800000000,  0.0067450300000000, -0.0035573000000000 ]  - [  -0.0124279000000000, -0.0094074700000000,  0.0114769300000000 ]  - [   0.1632255000000000, -0.1003899200000000, -0.0334388600000000 ]  - [  -0.0017391600000000, -0.0009046600000000, -0.0053170900000000 ]  - [   0.0387539100000000, -0.0278932000000000,  0.0354789700000000 ]  - [  -0.0185657700000000, -0.0069464100000000, -0.0033792300000000 ]  - [  -0.0040383700000000,  0.0005702900000000,  0.0001619200000000 ]  - [  -0.0000286400000000, -0.0027001600000000,  0.0015662700000000 ]  - [  -0.0126338300000000,  0.0094017600000000,  0.0113414400000000 ]  - [  -0.0042036100000000, -0.0003388400000000,  0.0038442600000000 ]  - [   0.0027118500000000, -0.0015616900000000, -0.0004958400000000 ]  - [  -0.0019110200000000,  0.0138455800000000,  0.0108909300000000 ]  - [  -0.0040394800000000,  0.0001715200000000,  0.0038512900000000 ]  - [  -0.0042107400000000, -0.0004045700000000,  0.0001650900000000 ]  - [  -0.0015675000000000, -0.0005141200000000, -0.0006288000000000 ]  - [  -0.0016734300000000, -0.0020963100000000, -0.0011446200000000 ]  - [  -0.0046139500000000, -0.0025349100000000, -0.0025526200000000 ]  - [  -0.0015086200000000,  0.0020940700000000, -0.0009717100000000 ]  - [  -0.0030841800000000, -0.0003184800000000, -0.0006206600000000 ]  - [  -0.0008958200000000,  0.0005709300000000, -0.0001133900000000 ]  - [  -0.0016130700000000, -0.0005851400000000,  0.0010153200000000 ]  - [  -0.0025594800000000, -0.0000515700000000, -0.0000811900000000 ]  - [   0.0034257500000000,  0.0001278500000000,  0.0031578800000000 ]  - [  -0.0030754600000000,  0.0004834800000000, -0.0004465800000000 ]  - [   0.0017725500000000, -0.0004709600000000,  0.0000806100000000 ]  - [   0.0002971300000000, -0.0025569400000000,  0.0013744200000000 ]  - [  -0.0016082100000000,  0.0007565600000000,  0.0008453600000000 ]  - [  -0.0007328000000000, -0.0005748100000000, -0.0002862300000000 ]  - [  -0.0017389000000000,  0.0003421200000000, -0.0006292800000000 ]  - [   0.0017576000000000,  0.0002918700000000,  0.0002453600000000 ]  - [   0.0026649500000000, -0.0024927300000000, -0.0070835700000000 ]  - [  -0.0017213000000000, -0.0138337000000000,  0.0106730700000000 ]  - [   0.0001186500000000,  0.0025648300000000,  0.0012063200000000 ]  - [   0.0041100500000000, -0.0030839600000000, -0.0022733600000000 ]  - [  -0.0025703200000000, -0.0001081600000000,  0.0000969500000000 ]  - [  -0.0001886400000000,  0.0027188800000000,  0.0017467900000000 ]  - [   0.0042782100000000,  0.0029177500000000, -0.0022681500000000 ]  - [   0.0024981100000000,  0.0026466900000000, -0.0070349500000000 ]  - [   0.0396176400000000,  0.0281568200000000,  0.0361321100000000 ]  - [  -0.0011400900000000, -0.0028274800000000, -0.0005403300000000 ]  - [   0.0032536200000000,  0.0000432700000000,  0.0031529600000000 ]  - [  -0.0009295200000000,  0.0028147600000000, -0.0003710800000000 ]  - [   0.0021570700000000,  0.0017688700000000,  0.0001035600000000 ]  - [  -0.0019532700000000,  0.0009259900000000, -0.0051452300000000 ]  - [   0.1708536200000000,  0.1075743500000000, -0.0357914400000000 ]  - [   0.0027025700000000,  0.0013896600000000, -0.0006650900000000 ]  - [  -0.0044478900000000,  0.0027186800000000, -0.0025512300000000 ]  - [   0.0021430100000000, -0.0015967500000000,  0.0002721600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.4596798000000000,  0.0000000000000000 ]  - [  -0.0023453500000000,  0.0040092300000000,  0.0029775700000000 ]  - [  -0.0009805100000000, -0.0087299900000000, -0.0018353600000000 ]  - [   0.0018299800000000, -0.0087062800000000, -0.0009766600000000 ]  - [   0.0029823100000000,  0.0040248600000000,  0.0023570900000000 ]  - [   0.0023453500000000,  0.0040092300000000, -0.0029775700000000 ]  - [  -0.0051310800000000,  0.0101009300000000,  0.0018522600000000 ]  - [  -0.0298434900000000,  0.0069735600000000,  0.0221166800000000 ]  - [   0.0000000000000000,  0.0079853000000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0032945100000000,  0.0000000000000000 ]  - [  -0.0018299800000000, -0.0087062800000000,  0.0009766600000000 ]  - [   0.0000000000000000,  0.0003878200000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0023747700000000,  0.0000000000000000 ]  - [   0.0220892600000000,  0.0070191900000000,  0.0296987200000000 ]  - [   0.0051310800000000,  0.0101009300000000, -0.0018522600000000 ]  - [   0.0018154300000000,  0.0100890200000000,  0.0051807100000000 ]  - [   0.0298434900000000,  0.0069735600000000, -0.0221166800000000 ]  - [  -0.0220892600000000,  0.0070191900000000, -0.0296987200000000 ]  - [   0.0009805100000000, -0.0087299900000000,  0.0018353600000000 ]  - [  -0.0029823100000000,  0.0040248600000000, -0.0023570900000000 ]  - [   0.0000000000000000,  0.0080210900000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0032677500000000,  0.0000000000000000 ]  - [  -0.0018154300000000,  0.0100890200000000, -0.0051807100000000 ]  - [   0.0000000000000000,  0.0160354900000000,  0.0000000000000000 ]  - [   0.0089861400000000, -0.0040690800000000,  0.0001309000000000 ]  - [   0.0075181900000000,  0.0107768800000000, -0.0095744600000000 ]  - [  -0.1071142000000000,  0.1090702200000000,  0.0268255500000000 ]  - [   0.0097709300000000,  0.0107930700000000,  0.0073561500000000 ]  - [  -0.0258003000000000,  0.1069996500000000, -0.1025685800000000 ]  - [  -0.0089861400000000, -0.0040690800000000, -0.0001309000000000 ]  - [   0.0018374700000000, -0.0032257900000000, -0.0031384400000000 ]  - [  -0.0017299800000000,  0.0012083500000000, -0.0002563800000000 ]  - [  -0.0075181900000000,  0.0107768800000000,  0.0095744600000000 ]  - [   0.0011932900000000,  0.0009729000000000, -0.0011217800000000 ]  - [  -0.0009883800000000,  0.0023147200000000,  0.0011807300000000 ]  - [   0.0012513000000000, -0.0082378300000000, -0.0065166200000000 ]  - [  -0.0011932900000000,  0.0009729000000000,  0.0011217800000000 ]  - [  -0.0018374700000000, -0.0032257900000000,  0.0031384400000000 ]  - [   0.0002163200000000, -0.0012802600000000, -0.0009267500000000 ]  - [   0.0000801700000000,  0.0012209300000000, -0.0019095800000000 ]  - [   0.0010008700000000,  0.0024784900000000,  0.0009842200000000 ]  - [  -0.0000801700000000,  0.0012209300000000,  0.0019095800000000 ]  - [  -0.0011261300000000,  0.0011500900000000, -0.0013697700000000 ]  - [   0.0018384200000000, -0.0044616300000000,  0.0007744800000000 ]  - [  -0.0009282400000000, -0.0011085600000000, -0.0000421000000000 ]  - [   0.0022630700000000, -0.0005044800000000, -0.0010195800000000 ]  - [  -0.0008431300000000, -0.0003194000000000, -0.0022772500000000 ]  - [   0.0011261300000000,  0.0011500900000000,  0.0013697700000000 ]  - [   0.0031510900000000, -0.0034162900000000,  0.0016688900000000 ]  - [  -0.0006064200000000, -0.0044674500000000,  0.0020260600000000 ]  - [   0.0009282400000000, -0.0011085600000000,  0.0000421000000000 ]  - [  -0.0018384200000000, -0.0044616300000000, -0.0007744800000000 ]  - [  -0.0002163200000000, -0.0012802600000000,  0.0009267500000000 ]  - [  -0.0031510900000000, -0.0034162900000000, -0.0016688900000000 ]  - [   0.0003066600000000, -0.0039263400000000, -0.0090361200000000 ]  - [  -0.0012513000000000, -0.0082378300000000,  0.0065166200000000 ]  - [   0.0006064200000000, -0.0044674500000000, -0.0020260600000000 ]  - [   0.0007038500000000, -0.0064698300000000, -0.0008444900000000 ]  - [  -0.0022630700000000, -0.0005044800000000,  0.0010195800000000 ]  - [   0.0017299800000000,  0.0012083500000000,  0.0002563800000000 ]  - [  -0.0007038500000000, -0.0064698300000000,  0.0008444900000000 ]  - [  -0.0003066600000000, -0.0039263400000000,  0.0090361200000000 ]  - [   0.0258003000000000,  0.1069996500000000,  0.1025685800000000 ]  - [  -0.0067038400000000, -0.0082798900000000, -0.0014071400000000 ]  - [   0.0008431300000000, -0.0003194000000000,  0.0022772500000000 ]  - [   0.0067038400000000, -0.0082798900000000,  0.0014071400000000 ]  - [  -0.0008721000000000, -0.0062801900000000, -0.0008961600000000 ]  - [  -0.0097709300000000,  0.0107930700000000, -0.0073561500000000 ]  - [   0.1071142000000000,  0.1090702200000000, -0.0268255500000000 ]  - [   0.0009883800000000,  0.0023147200000000, -0.0011807300000000 ]  - [  -0.0010008700000000,  0.0024784900000000, -0.0009842200000000 ]  - [   0.0008721000000000, -0.0062801900000000,  0.0008961600000000 ]- atom:   25  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0068639700000000, -0.0040065800000000, -0.0025793100000000 ]  - [   0.0066257600000000, -0.0010385700000000, -0.0108095400000000 ]  - [   0.0000146500000000,  0.0033522800000000, -0.0009370700000000 ]  - [  -0.0018134700000000, -0.0001074000000000, -0.0010502100000000 ]  - [  -0.0001713200000000, -0.0041257600000000,  0.0017554400000000 ]  - [  -0.0097059600000000, -0.0018502200000000,  0.0114468500000000 ]  - [   0.0005425700000000, -0.0041325900000000,  0.0012796900000000 ]  - [  -0.0346541300000000,  0.0394837100000000, -0.0263936500000000 ]  - [  -0.1062511000000000,  0.1089084700000000, -0.0286844800000000 ]  - [   0.0004039900000000,  0.0010612700000000, -0.0002471700000000 ]  - [  -0.0074492700000000, -0.0125396200000000,  0.0052232500000000 ]  - [  -0.0014748100000000,  0.0024012400000000,  0.0026300500000000 ]  - [  -0.0003821100000000, -0.0033333100000000,  0.0004900800000000 ]  - [  -0.0001774900000000, -0.0015927800000000, -0.0016548700000000 ]  - [  -0.0005920500000000, -0.0045441000000000, -0.0010900600000000 ]  - [  -0.0013080000000000, -0.0017745900000000, -0.0004543500000000 ]  - [   0.0034696800000000,  0.0025840600000000,  0.0002107500000000 ]  - [   0.0019403800000000, -0.0008171300000000,  0.0012887800000000 ]  - [  -0.0001959900000000,  0.0042037600000000,  0.0008070300000000 ]  - [   0.0009376100000000, -0.0016624900000000, -0.0001266300000000 ]  - [   0.0006690000000000, -0.0011963500000000,  0.0004296100000000 ]  - [  -0.0016781400000000, -0.0063778100000000, -0.0030015000000000 ]  - [   0.0006936400000000,  0.0002093000000000,  0.0002035300000000 ]  - [  -0.0000277100000000, -0.0004079000000000,  0.0000361700000000 ]  - [   0.1887564000000000, -0.1657705800000000,  0.0719766700000000 ]  - [  -0.0068970400000000,  0.0140928000000000, -0.0193080000000000 ]  - [  -0.0159870700000000,  0.0007008800000000,  0.0002813400000000 ]  - [  -0.0003198800000000, -0.0010113400000000, -0.0005897300000000 ]  - [  -0.0020294200000000,  0.0013253400000000, -0.0010732300000000 ]  - [  -0.0016515400000000, -0.0062506100000000, -0.0002617700000000 ]  - [  -0.0195593000000000,  0.0117458800000000,  0.0135522400000000 ]  - [  -0.0005912900000000,  0.0048756400000000, -0.0020230000000000 ]  - [  -0.0000903500000000, -0.0009822000000000, -0.0002814000000000 ]  - [   0.0022479200000000, -0.0000884500000000, -0.0032541600000000 ]  - [  -0.0002309800000000, -0.0007293800000000,  0.0002951100000000 ]  - [   0.0069182700000000, -0.0038499500000000,  0.0062982800000000 ]  - [   0.0005879400000000, -0.0001478700000000, -0.0003489000000000 ]  - [  -0.0063905600000000,  0.0117619300000000, -0.0194722500000000 ]  - [   0.0002796400000000,  0.0010207000000000,  0.0023609800000000 ]  - [  -0.0022550300000000, -0.0028335400000000,  0.0022572900000000 ]  - [   0.0022563300000000,  0.0047570800000000,  0.0013192300000000 ]  - [   0.0024785800000000, -0.0032352900000000, -0.0022658100000000 ]  - [  -0.0002831100000000, -0.0012615400000000, -0.0011295800000000 ]  - [  -0.0028381700000000,  0.0036714700000000,  0.0005342900000000 ]  - [   0.0013707100000000,  0.0018690000000000, -0.0009400700000000 ]  - [   0.0012503800000000,  0.0022289800000000, -0.0002855600000000 ]  - [   0.0005212400000000,  0.0001358900000000,  0.0006691200000000 ]  - [   0.0010172800000000, -0.0012092900000000,  0.0002432100000000 ]  - [  -0.0006640600000000,  0.0006012400000000, -0.0003192600000000 ]  - [  -0.0003103800000000,  0.0004351300000000, -0.0001604700000000 ]  - [  -0.0007675300000000,  0.0012202200000000,  0.0002090100000000 ]  - [   0.0022543100000000,  0.0030497800000000, -0.0002141200000000 ]  - [   0.0000784100000000,  0.0013294600000000, -0.0035196600000000 ]  - [  -0.0000881100000000,  0.0006997700000000, -0.0002079400000000 ]  - [  -0.0001547200000000,  0.0005523200000000,  0.0003795900000000 ]  - [  -0.0005977700000000, -0.0007396600000000,  0.0000798800000000 ]  - [  -0.0000870900000000,  0.0013967000000000,  0.0003605600000000 ]  - [  -0.0001492000000000, -0.0001492200000000,  0.0000495700000000 ]  - [  -0.0007319200000000,  0.0024171500000000,  0.0011274500000000 ]  - [   0.0003056200000000,  0.0009113800000000,  0.0005472800000000 ]  - [   0.0002055000000000, -0.0000969200000000, -0.0000412000000000 ]  - [  -0.0005488800000000,  0.0005519400000000, -0.0004961700000000 ]  - [  -0.0003587100000000,  0.0010173000000000,  0.0014889300000000 ]  - [   0.0003192200000000,  0.0017588500000000, -0.0001564600000000 ]  - [  -0.0002456400000000, -0.0001656400000000, -0.0001636800000000 ]  - [  -0.0005357800000000,  0.0016579800000000,  0.0002481800000000 ]  - [  -0.0002712100000000,  0.0007096000000000, -0.0002925700000000 ]  - [  -0.0001339600000000, -0.0007594300000000,  0.0012257100000000 ]  - [  -0.0035465700000000, -0.0009833500000000,  0.0014443600000000 ]  - [  -0.0002074100000000, -0.0010908000000000, -0.0002901200000000 ]  - [   0.0012231400000000,  0.0012052300000000,  0.0011311400000000 ]  - [   0.0001720900000000,  0.0009585300000000,  0.0002432700000000 ]- atom:   25  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0068234100000000,  0.0039724300000000,  0.0025628600000000 ]  - [  -0.0066068100000000,  0.0010345100000000,  0.0107652000000000 ]  - [  -0.0000067000000000, -0.0033437600000000,  0.0009271800000000 ]  - [   0.0018253200000000,  0.0001036800000000,  0.0010619100000000 ]  - [   0.0001614600000000,  0.0041386400000000, -0.0017465200000000 ]  - [   0.0096486400000000,  0.0018474600000000, -0.0113802900000000 ]  - [  -0.0005310700000000,  0.0041270900000000, -0.0012789600000000 ]  - [   0.0345269900000000, -0.0389067600000000,  0.0262136600000000 ]  - [   0.1016423400000000, -0.1071757600000000,  0.0273869500000000 ]  - [  -0.0003959200000000, -0.0010690100000000,  0.0002639000000000 ]  - [   0.0074230000000000,  0.0125168800000000, -0.0052345900000000 ]  - [   0.0014740100000000, -0.0024029400000000, -0.0026223500000000 ]  - [   0.0003782800000000,  0.0033237800000000, -0.0004858800000000 ]  - [   0.0001668000000000,  0.0015844900000000,  0.0016510000000000 ]  - [   0.0005743600000000,  0.0045324200000000,  0.0010901200000000 ]  - [   0.0013560700000000,  0.0018669200000000,  0.0004625200000000 ]  - [  -0.0034720600000000, -0.0025924100000000, -0.0002328900000000 ]  - [  -0.0019287700000000,  0.0008088000000000, -0.0012849500000000 ]  - [   0.0001835400000000, -0.0041991800000000, -0.0007951200000000 ]  - [  -0.0009297500000000,  0.0016585600000000,  0.0001288200000000 ]  - [  -0.0006694900000000,  0.0011990000000000, -0.0004281100000000 ]  - [   0.0016849100000000,  0.0063813000000000,  0.0029994600000000 ]  - [  -0.0006847500000000, -0.0002010000000000, -0.0001997500000000 ]  - [   0.0000299800000000,  0.0004269300000000, -0.0000498900000000 ]  - [  -0.1836541700000000,  0.1630116500000000, -0.0707526000000000 ]  - [   0.0071769800000000, -0.0141349100000000,  0.0196873900000000 ]  - [   0.0159837100000000, -0.0004408700000000, -0.0004440500000000 ]  - [   0.0004856300000000,  0.0010075400000000,  0.0004176800000000 ]  - [   0.0018490600000000, -0.0014868600000000,  0.0010706800000000 ]  - [   0.0016937700000000,  0.0060439900000000,  0.0004693200000000 ]  - [   0.0194494600000000, -0.0114281200000000, -0.0133786900000000 ]  - [   0.0007697000000000, -0.0048775600000000,  0.0018559100000000 ]  - [  -0.0000800400000000,  0.0009854100000000,  0.0001089400000000 ]  - [  -0.0024174800000000, -0.0000770800000000,  0.0032594800000000 ]  - [   0.0002217100000000,  0.0005618200000000, -0.0001199500000000 ]  - [  -0.0071619400000000,  0.0037546700000000, -0.0061730700000000 ]  - [  -0.0004179200000000, -0.0000154400000000,  0.0003439300000000 ]  - [   0.0060766700000000, -0.0114120600000000,  0.0191780100000000 ]  - [  -0.0001049000000000, -0.0011866500000000, -0.0023477400000000 ]  - [   0.0020701400000000,  0.0028204700000000, -0.0024142600000000 ]  - [  -0.0024275800000000, -0.0045940600000000, -0.0013004900000000 ]  - [  -0.0022935100000000,  0.0032186600000000,  0.0024246100000000 ]  - [   0.0002840200000000,  0.0014306000000000,  0.0009590900000000 ]  - [   0.0026500000000000, -0.0036539500000000, -0.0003542300000000 ]  - [  -0.0013635400000000, -0.0016948800000000,  0.0011054200000000 ]  - [  -0.0012571100000000, -0.0023983500000000,  0.0001126800000000 ]  - [  -0.0003696100000000,  0.0000296600000000, -0.0006894000000000 ]  - [  -0.0010135500000000,  0.0013788400000000, -0.0000678600000000 ]  - [   0.0006621700000000, -0.0007733300000000,  0.0001447900000000 ]  - [   0.0004756300000000, -0.0004392400000000,  0.0003299900000000 ]  - [   0.0007646000000000, -0.0010476700000000, -0.0003790200000000 ]  - [  -0.0020698700000000, -0.0030392800000000,  0.0000374600000000 ]  - [  -0.0002510800000000, -0.0014927300000000,  0.0034924100000000 ]  - [   0.0000871900000000, -0.0008722000000000,  0.0003755700000000 ]  - [   0.0003271100000000, -0.0003790500000000, -0.0003822000000000 ]  - [   0.0007682100000000,  0.0007393100000000, -0.0002491000000000 ]  - [  -0.0000785600000000, -0.0014189800000000, -0.0005367100000000 ]  - [  -0.0000198200000000, -0.0000241400000000, -0.0000505200000000 ]  - [   0.0007351500000000, -0.0025868900000000, -0.0009589900000000 ]  - [  -0.0004768700000000, -0.0009088400000000, -0.0003781000000000 ]  - [  -0.0000474800000000, -0.0000929900000000,  0.0000576600000000 ]  - [   0.0003792700000000, -0.0003799600000000,  0.0004931000000000 ]  - [   0.0005331300000000, -0.0011810400000000, -0.0014793100000000 ]  - [  -0.0004872600000000, -0.0017524800000000, -0.0000215900000000 ]  - [   0.0000731800000000,  0.0003373700000000,  0.0001591700000000 ]  - [   0.0006952400000000, -0.0016470100000000, -0.0000752700000000 ]  - [   0.0002628100000000, -0.0005418800000000,  0.0001207900000000 ]  - [  -0.0000380000000000,  0.0007656900000000, -0.0010601800000000 ]  - [   0.0035408300000000,  0.0011609000000000, -0.0012661800000000 ]  - [   0.0002104000000000,  0.0009239400000000,  0.0001095400000000 ]  - [  -0.0010608700000000, -0.0010325500000000, -0.0011428200000000 ]  - [  -0.0001615800000000, -0.0007915300000000, -0.0000655400000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0185993400000000,  0.0090410500000000,  0.0070732700000000 ]  - [  -0.0082652900000000,  0.0028186900000000,  0.0138449500000000 ]  - [  -0.0025757700000000, -0.0031610000000000,  0.0022632600000000 ]  - [   0.0012023000000000, -0.0026949500000000, -0.0020908500000000 ]  - [   0.0017754600000000,  0.0001641000000000, -0.0031447200000000 ]  - [   0.0108091800000000,  0.0009282000000000, -0.0094276900000000 ]  - [  -0.0030942300000000,  0.0038558400000000, -0.0011239800000000 ]  - [   0.1708201900000000, -0.0371542500000000,  0.1084294900000000 ]  - [   0.1632729600000000, -0.1013271900000000,  0.0345148700000000 ]  - [  -0.0030801500000000,  0.0011250400000000, -0.0038472900000000 ]  - [   0.0107785000000000,  0.0093781400000000, -0.0009034300000000 ]  - [   0.0027068300000000, -0.0009862400000000, -0.0025453100000000 ]  - [   0.0017648800000000,  0.0031514000000000, -0.0001702500000000 ]  - [   0.0012301100000000,  0.0020967800000000,  0.0027230800000000 ]  - [   0.0027207500000000,  0.0025615700000000,  0.0009882900000000 ]  - [  -0.0082530900000000, -0.0138353200000000, -0.0028239500000000 ]  - [  -0.0185631100000000, -0.0070517000000000, -0.0089784800000000 ]  - [  -0.0044791100000000,  0.0005769700000000, -0.0025755700000000 ]  - [   0.0021616200000000, -0.0022830700000000, -0.0008630900000000 ]  - [  -0.0016198200000000,  0.0006300700000000, -0.0009255900000000 ]  - [  -0.0016144900000000,  0.0009352300000000, -0.0006315300000000 ]  - [   0.0021480900000000,  0.0008527900000000,  0.0022631300000000 ]  - [  -0.0044660000000000,  0.0025471300000000, -0.0005648100000000 ]  - [  -0.0025665400000000, -0.0022740900000000,  0.0031554900000000 ]  - [  -0.4196546800000000,  0.1838891100000000, -0.1886429000000000 ]  - [  -0.0037730100000000, -0.0148437800000000,  0.0135553200000000 ]  - [   0.0382993600000000, -0.0160113700000000, -0.0017340700000000 ]  - [   0.0018433400000000,  0.0015305700000000,  0.0002660200000000 ]  - [   0.0048056200000000, -0.0036096100000000,  0.0027443600000000 ]  - [   0.0377025500000000,  0.0016045000000000,  0.0159685100000000 ]  - [   0.0142148700000000, -0.0191493200000000, -0.0148501100000000 ]  - [  -0.0006572500000000, -0.0027179900000000,  0.0009878800000000 ]  - [   0.0013266400000000,  0.0033450900000000,  0.0022504700000000 ]  - [  -0.0029100700000000, -0.0001336300000000,  0.0023489400000000 ]  - [   0.0020369300000000, -0.0003113300000000, -0.0001812900000000 ]  - [   0.0140172500000000,  0.0148954000000000,  0.0194956700000000 ]  - [  -0.0009182000000000, -0.0001344500000000,  0.0015255100000000 ]  - [  -0.0038391300000000, -0.0133686500000000,  0.0148988100000000 ]  - [  -0.0008932700000000, -0.0015715600000000, -0.0033603500000000 ]  - [   0.0029603300000000,  0.0023547000000000, -0.0033431800000000 ]  - [  -0.0033103000000000, -0.0012141700000000, -0.0027759600000000 ]  - [  -0.0031487400000000,  0.0027789100000000,  0.0014018300000000 ]  - [  -0.0012169600000000,  0.0003677600000000,  0.0006493300000000 ]  - [   0.0035754200000000, -0.0039922100000000, -0.0005894100000000 ]  - [  -0.0022737200000000, -0.0012827300000000,  0.0014529200000000 ]  - [   0.0000135800000000, -0.0013409200000000, -0.0002980600000000 ]  - [   0.0037444900000000,  0.0007623300000000,  0.0039888900000000 ]  - [  -0.0006297600000000,  0.0011007300000000, -0.0000777100000000 ]  - [   0.0013666600000000, -0.0007505700000000,  0.0005762100000000 ]  - [   0.0009988800000000, -0.0005586000000000,  0.0004658100000000 ]  - [   0.0004185200000000, -0.0006810500000000, -0.0001770900000000 ]  - [  -0.0027458600000000, -0.0023573100000000, -0.0000385300000000 ]  - [  -0.0008269600000000, -0.0011637100000000,  0.0027311400000000 ]  - [   0.0004102500000000,  0.0000037500000000,  0.0008465400000000 ]  - [   0.0005183000000000, -0.0004120900000000, -0.0005659800000000 ]  - [   0.0049521800000000, -0.0027059300000000,  0.0033968800000000 ]  - [  -0.0010711100000000,  0.0033680700000000,  0.0014020500000000 ]  - [   0.0016691600000000, -0.0004279800000000, -0.0015318600000000 ]  - [  -0.0012184600000000, -0.0008209000000000, -0.0001961300000000 ]  - [   0.0003519900000000,  0.0005587900000000,  0.0005805900000000 ]  - [   0.0031257600000000,  0.0031729400000000, -0.0023463000000000 ]  - [   0.0008264000000000, -0.0003010200000000,  0.0005640700000000 ]  - [   0.0014876600000000, -0.0024535400000000, -0.0033830700000000 ]  - [  -0.0010998100000000, -0.0015349600000000, -0.0000368900000000 ]  - [   0.0015634700000000,  0.0002480000000000,  0.0018729400000000 ]  - [   0.0017397000000000, -0.0018808600000000, -0.0000745200000000 ]  - [   0.0020399300000000,  0.0003532900000000,  0.0001420700000000 ]  - [  -0.0008555000000000,  0.0002758300000000, -0.0010587400000000 ]  - [   0.0121248800000000,  0.0036262300000000, -0.0034634900000000 ]  - [   0.0000042500000000,  0.0001252300000000,  0.0011708500000000 ]  - [  -0.0006694400000000,  0.0012235000000000, -0.0002656800000000 ]  - [  -0.0006400500000000,  0.0002503200000000, -0.0009315600000000 ]