# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a044451-656e-4a3b-bae2-c663986ec3aa/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 Sb2O3 / Fd-3m (227) / materials id 1999](https://mdr.nims.go.jp/datasets/f89ce700-6e64-471b-b1bd-649efacdcc7a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.501097025000000,     5.501097025000000 ] # a  - [     5.501097025000000,     0.000000000000000,     5.501097025000000 ] # b  - [     5.501097025000000,     5.501097025000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.058318800000000,  0.058318800000000,  0.441681200000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.808318800000000,  0.808318800000000,  0.191681200000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.058318800000000,  0.441681200000000,  0.441681200000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.441681200000000,  0.058318800000000,  0.441681200000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.058318800000000,  0.441681200000000,  0.058318800000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.441681200000000,  0.058318800000000,  0.058318800000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.191681200000000,  0.808318800000000,  0.808318800000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.808318800000000,  0.191681200000000,  0.191681200000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.441681200000000,  0.441681200000000,  0.058318800000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.191681200000000,  0.808318800000000,  0.191681200000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.808318800000000,  0.191681200000000,  0.808318800000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.191681200000000,  0.191681200000000,  0.808318800000000 ]    mass: 15.999400  - symbol: Sb # 13    coordinates: [  0.882102370000000,  0.882102370000000,  0.882102370000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.367897630000000,  0.367897630000000,  0.896307110000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.896307110000000,  0.367897630000000,  0.367897630000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.367897630000000,  0.896307110000000,  0.367897630000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.353692890000000,  0.882102370000000,  0.882102370000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.882102370000000,  0.353692890000000,  0.882102370000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.882102370000000,  0.882102370000000,  0.353692890000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.367897630000000,  0.367897630000000,  0.367897630000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [    -0.090890961880462,     0.090890961880462,     0.090890961880462 ] # a*  - [     0.090890961880462,    -0.090890961880462,     0.090890961880462 ] # b*  - [     0.090890961880462,     0.090890961880462,    -0.090890961880462 ] # c*unit_cell:  lattice:  - [    11.002194050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.002194050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.002194050000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.558318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.808318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.941681200000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.441681200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.058318800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.058318800000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.808318800000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.691681200000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.441681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.691681200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.308318800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.691681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.058318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.308318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.941681200000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.941681200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.558318800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.058318800000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.808318800000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.691681200000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.941681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.191681200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.808318800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.191681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.058318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.308318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.441681200000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.441681200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.750000000000000,  0.058318800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.558318800000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.308318800000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.191681200000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.941681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.691681200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.308318800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.191681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.558318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.808318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 39    coordinates: [  0.441681200000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.250000000000000,  0.941681200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 41    coordinates: [  0.750000000000000,  0.558318800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.558318800000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 43    coordinates: [  0.308318800000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.191681200000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 45    coordinates: [  0.750000000000000,  0.750000000000000,  0.441681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.191681200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.808318800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.691681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sb # 49    coordinates: [  0.882102370000000,  0.382102370000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.132102370000000,  0.132102370000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 51    coordinates: [  0.867897630000000,  0.132102370000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 52    coordinates: [  0.632102370000000,  0.367897630000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 53    coordinates: [  0.882102370000000,  0.617897630000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 54    coordinates: [  0.117897630000000,  0.382102370000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 55    coordinates: [  0.617897630000000,  0.617897630000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 56    coordinates: [  0.867897630000000,  0.367897630000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 57    coordinates: [  0.882102370000000,  0.882102370000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 58    coordinates: [  0.132102370000000,  0.632102370000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 59    coordinates: [  0.867897630000000,  0.632102370000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 60    coordinates: [  0.632102370000000,  0.867897630000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 61    coordinates: [  0.882102370000000,  0.117897630000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 62    coordinates: [  0.117897630000000,  0.882102370000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 63    coordinates: [  0.617897630000000,  0.117897630000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 64    coordinates: [  0.867897630000000,  0.867897630000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 65    coordinates: [  0.382102370000000,  0.382102370000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 66    coordinates: [  0.632102370000000,  0.132102370000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 67    coordinates: [  0.367897630000000,  0.132102370000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 68    coordinates: [  0.132102370000000,  0.367897630000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 69    coordinates: [  0.382102370000000,  0.617897630000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 70    coordinates: [  0.617897630000000,  0.382102370000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 71    coordinates: [  0.117897630000000,  0.617897630000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 72    coordinates: [  0.367897630000000,  0.367897630000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 73    coordinates: [  0.382102370000000,  0.882102370000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 74    coordinates: [  0.632102370000000,  0.632102370000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 75    coordinates: [  0.367897630000000,  0.632102370000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 76    coordinates: [  0.132102370000000,  0.867897630000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 77    coordinates: [  0.382102370000000,  0.117897630000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 78    coordinates: [  0.617897630000000,  0.882102370000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 79    coordinates: [  0.117897630000000,  0.117897630000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 80    coordinates: [  0.367897630000000,  0.867897630000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 56supercell:  lattice:  - [    11.002194050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.002194050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.002194050000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.558318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.808318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.941681200000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.441681200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.058318800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.058318800000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.808318800000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.691681200000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.441681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.691681200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.308318800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.691681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.058318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.308318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.941681200000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.941681200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.558318800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.058318800000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.808318800000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.691681200000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.941681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.191681200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.808318800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.191681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.058318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.308318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.441681200000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.441681200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.750000000000000,  0.058318800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.558318800000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.308318800000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.191681200000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.941681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.691681200000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.308318800000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.191681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.558318800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.808318800000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 39    coordinates: [  0.441681200000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.250000000000000,  0.941681200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 41    coordinates: [  0.750000000000000,  0.558318800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.558318800000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 43    coordinates: [  0.308318800000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.191681200000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 45    coordinates: [  0.750000000000000,  0.750000000000000,  0.441681200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.191681200000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.808318800000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.691681200000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sb # 49    coordinates: [  0.882102370000000,  0.382102370000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.132102370000000,  0.132102370000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 51    coordinates: [  0.867897630000000,  0.132102370000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 52    coordinates: [  0.632102370000000,  0.367897630000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 53    coordinates: [  0.882102370000000,  0.617897630000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 54    coordinates: [  0.117897630000000,  0.382102370000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 55    coordinates: [  0.617897630000000,  0.617897630000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 56    coordinates: [  0.867897630000000,  0.367897630000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 57    coordinates: [  0.882102370000000,  0.882102370000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 58    coordinates: [  0.132102370000000,  0.632102370000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 59    coordinates: [  0.867897630000000,  0.632102370000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 60    coordinates: [  0.632102370000000,  0.867897630000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 61    coordinates: [  0.882102370000000,  0.117897630000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 62    coordinates: [  0.117897630000000,  0.882102370000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 63    coordinates: [  0.617897630000000,  0.117897630000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 64    coordinates: [  0.867897630000000,  0.867897630000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 65    coordinates: [  0.382102370000000,  0.382102370000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 66    coordinates: [  0.632102370000000,  0.132102370000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 67    coordinates: [  0.367897630000000,  0.132102370000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 68    coordinates: [  0.132102370000000,  0.367897630000000,  0.132102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 69    coordinates: [  0.382102370000000,  0.617897630000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 70    coordinates: [  0.617897630000000,  0.382102370000000,  0.117897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 71    coordinates: [  0.117897630000000,  0.617897630000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 72    coordinates: [  0.367897630000000,  0.367897630000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 56  - symbol: Sb # 73    coordinates: [  0.382102370000000,  0.882102370000000,  0.382102370000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 74    coordinates: [  0.632102370000000,  0.632102370000000,  0.367897630000000 ]    mass: 121.760000    reduced_to: 50  - symbol: Sb # 75    coordinates: [  0.367897630000000,  0.632102370000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 51  - symbol: Sb # 76    coordinates: [  0.132102370000000,  0.867897630000000,  0.632102370000000 ]    mass: 121.760000    reduced_to: 52  - symbol: Sb # 77    coordinates: [  0.382102370000000,  0.117897630000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 53  - symbol: Sb # 78    coordinates: [  0.617897630000000,  0.882102370000000,  0.617897630000000 ]    mass: 121.760000    reduced_to: 54  - symbol: Sb # 79    coordinates: [  0.117897630000000,  0.117897630000000,  0.882102370000000 ]    mass: 121.760000    reduced_to: 55  - symbol: Sb # 80    coordinates: [  0.367897630000000,  0.867897630000000,  0.867897630000000 ]    mass: 121.760000    reduced_to: 56displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1354677700000000,  0.0944415500000000, -0.0013234300000000 ]  - [   0.0021991800000000, -0.0025606400000000, -0.0056314800000000 ]  - [   0.0050256800000000,  0.0065600400000000,  0.0117730700000000 ]  - [  -0.0112646700000000,  0.0009323200000000, -0.0065703500000000 ]  - [   0.0016123000000000,  0.0000183800000000, -0.0009068200000000 ]  - [   0.0005733500000000,  0.0002456600000000, -0.0008623700000000 ]  - [  -0.0033944700000000,  0.0020105900000000,  0.0007719100000000 ]  - [  -0.0010498300000000,  0.0003581900000000, -0.0007695500000000 ]  - [   0.0030421200000000,  0.0004858600000000, -0.0000076200000000 ]  - [   0.0003433400000000, -0.0007931500000000, -0.0008283100000000 ]  - [   0.0112344000000000,  0.0041418600000000, -0.0020684300000000 ]  - [  -0.0007284900000000,  0.0015397400000000,  0.0005282400000000 ]  - [  -0.0009194500000000,  0.0002452300000000,  0.0000073700000000 ]  - [   0.0022161800000000,  0.0025791600000000,  0.0004775300000000 ]  - [  -0.0003940900000000, -0.0003745900000000, -0.0004777500000000 ]  - [  -0.0014062000000000,  0.0008325400000000, -0.0002413300000000 ]  - [   0.0016099800000000,  0.0001150200000000, -0.0003735900000000 ]  - [   0.0003303100000000, -0.0009044800000000,  0.0004787100000000 ]  - [  -0.0010375100000000,  0.0003582000000000,  0.0007681100000000 ]  - [  -0.0033981800000000,  0.0020717900000000, -0.0007718800000000 ]  - [   0.0006448400000000,  0.0000001700000000, -0.0000057200000000 ]  - [   0.0110081400000000,  0.0040381300000000,  0.0020139300000000 ]  - [   0.0003387700000000, -0.0007779400000000,  0.0008252200000000 ]  - [  -0.0001674100000000,  0.0000070100000000, -0.0001378700000000 ]  - [   0.0008552200000000,  0.0002453200000000,  0.0000133300000000 ]  - [   0.0021883100000000,  0.0025578300000000, -0.0004622400000000 ]  - [   0.0005599000000000,  0.0002402300000000,  0.0008594000000000 ]  - [   0.0016078800000000,  0.0000048900000000,  0.0009017000000000 ]  - [  -0.0113124600000000,  0.0010175800000000,  0.0065352700000000 ]  - [   0.0049907400000000,  0.0065470400000000, -0.0116694300000000 ]  - [   0.0010247500000000, -0.0008241700000000, -0.0013247700000000 ]  - [   0.0016001000000000,  0.0015864400000000, -0.0007725800000000 ]  - [  -0.0017534000000000,  0.0000004100000000, -0.0000079100000000 ]  - [  -0.0005668800000000, -0.0002144300000000,  0.0003587300000000 ]  - [  -0.0005602300000000,  0.0006000000000000, -0.0015721500000000 ]  - [  -0.0001651000000000,  0.0000063000000000,  0.0001173500000000 ]  - [   0.0026489100000000, -0.0019604000000000,  0.0000032200000000 ]  - [   0.0022054400000000, -0.0025748700000000,  0.0056749500000000 ]  - [   0.0003088100000000, -0.0009025900000000, -0.0004771100000000 ]  - [   0.0016103200000000,  0.0000943700000000,  0.0003756800000000 ]  - [  -0.0014018600000000,  0.0008506900000000,  0.0002429600000000 ]  - [  -0.0003702900000000, -0.0003733500000000,  0.0004783200000000 ]  - [   0.0016041600000000,  0.0015682500000000,  0.0007648600000000 ]  - [   0.0009965400000000, -0.0008292000000000,  0.0013308300000000 ]  - [  -0.0011876300000000, -0.0004852500000000, -0.0000057500000000 ]  - [  -0.0005654500000000,  0.0005713000000000,  0.0015824800000000 ]  - [  -0.0005587500000000, -0.0001861300000000, -0.0003579800000000 ]  - [  -0.0007159100000000,  0.0015260800000000, -0.0005548300000000 ]  - [   0.0009336600000000, -0.0071399100000000,  0.0051774800000000 ]  - [  -0.0028675100000000,  0.0004881800000000,  0.0012295500000000 ]  - [   0.0613169100000000, -0.0493420800000000,  0.0154767900000000 ]  - [   0.0596190300000000, -0.0470281300000000, -0.0140885100000000 ]  - [   0.0018974200000000, -0.0000049500000000, -0.0004541700000000 ]  - [  -0.0050396700000000, -0.0042464500000000, -0.0025131200000000 ]  - [   0.0021280900000000,  0.0025833000000000,  0.0024573700000000 ]  - [   0.0069932800000000, -0.0069130500000000, -0.0026217800000000 ]  - [   0.0022383500000000,  0.0026792600000000, -0.0023557100000000 ]  - [  -0.0013492300000000,  0.0007903700000000, -0.0004107400000000 ]  - [   0.0010037400000000,  0.0001073200000000,  0.0006140300000000 ]  - [   0.0011002500000000,  0.0000087900000000, -0.0005226700000000 ]  - [   0.0011088900000000,  0.0000482200000000, -0.0005738800000000 ]  - [  -0.0003634500000000,  0.0003467900000000, -0.0004767700000000 ]  - [   0.0007394400000000, -0.0072575500000000, -0.0051015500000000 ]  - [   0.0018407900000000,  0.0004669500000000,  0.0007826000000000 ]  - [  -0.0037597400000000, -0.0004777100000000,  0.0033326500000000 ]  - [   0.0070404500000000, -0.0068048000000000,  0.0025519800000000 ]  - [  -0.0015626400000000, -0.0008443100000000, -0.0005164900000000 ]  - [  -0.0014616100000000, -0.0009416100000000,  0.0006115200000000 ]  - [  -0.0002705000000000,  0.0002470700000000,  0.0003777700000000 ]  - [   0.0010065600000000,  0.0001444500000000,  0.0004704100000000 ]  - [  -0.0007054400000000, -0.0009440600000000, -0.0003078900000000 ]  - [  -0.0029633000000000,  0.0003868500000000, -0.0013056000000000 ]  - [  -0.0006232200000000, -0.0008411100000000,  0.0004184700000000 ]  - [   0.0019268800000000,  0.0005597000000000, -0.0008768600000000 ]  - [  -0.0027763800000000,  0.0017409900000000, -0.0002206300000000 ]  - [  -0.0026842500000000,  0.0016612800000000,  0.0003130700000000 ]  - [  -0.0049336500000000, -0.0043174500000000,  0.0023895700000000 ]  - [   0.0017809000000000,  0.0000784700000000,  0.0003756100000000 ]  - [  -0.0038597400000000, -0.0005668800000000, -0.0032469400000000 ]  - [  -0.0014479500000000,  0.0006951000000000,  0.0003125500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0655449000000000 ]  - [  -0.0004649300000000,  0.0004649300000000, -0.0001998000000000 ]  - [   0.0092945500000000, -0.0009783500000000,  0.0050202000000000 ]  - [  -0.0009783500000000,  0.0092945500000000,  0.0050202000000000 ]  - [   0.0000981000000000,  0.0002173000000000,  0.0003228700000000 ]  - [  -0.0013559000000000,  0.0008324700000000,  0.0005689100000000 ]  - [  -0.0002513800000000, -0.0041031300000000, -0.0033731600000000 ]  - [  -0.0003565100000000, -0.0001924800000000,  0.0015997300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003587100000000 ]  - [  -0.0007803800000000,  0.0002179900000000,  0.0010073600000000 ]  - [  -0.0041031300000000, -0.0002513800000000, -0.0033731600000000 ]  - [   0.0005398400000000,  0.0005398400000000, -0.0008344500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008437400000000 ]  - [   0.0056136100000000,  0.0056136100000000, -0.0001832400000000 ]  - [  -0.0002173000000000, -0.0000981000000000,  0.0003228700000000 ]  - [  -0.0008324700000000,  0.0013559000000000,  0.0005689100000000 ]  - [   0.0000134600000000,  0.0002174700000000, -0.0003869700000000 ]  - [   0.0002174700000000,  0.0000134600000000, -0.0003869700000000 ]  - [   0.0003565100000000,  0.0001924800000000,  0.0015997300000000 ]  - [   0.0002513800000000,  0.0041031300000000, -0.0033731600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000351100000000 ]  - [   0.0041031300000000,  0.0002513800000000, -0.0033731600000000 ]  - [   0.0007803800000000, -0.0002179900000000,  0.0010073600000000 ]  - [  -0.0001258800000000,  0.0001258800000000,  0.0003893800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008437400000000 ]  - [  -0.0056136100000000, -0.0056136100000000, -0.0001832400000000 ]  - [   0.0013559000000000, -0.0008324700000000,  0.0005689100000000 ]  - [  -0.0000981000000000, -0.0002173000000000,  0.0003228700000000 ]  - [   0.0009783500000000, -0.0092945500000000,  0.0050202000000000 ]  - [  -0.0092945500000000,  0.0009783500000000,  0.0050202000000000 ]  - [  -0.0002179900000000,  0.0007803800000000,  0.0010073600000000 ]  - [  -0.0003535900000000,  0.0005876200000000, -0.0010423800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0021746000000000 ]  - [   0.0005876200000000, -0.0003535900000000, -0.0010423800000000 ]  - [   0.0001924800000000,  0.0003565100000000,  0.0015997300000000 ]  - [   0.0001258800000000, -0.0001258800000000,  0.0003893800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010450600000000 ]  - [   0.0004649300000000, -0.0004649300000000, -0.0001998000000000 ]  - [  -0.0002174700000000, -0.0000134600000000, -0.0003869700000000 ]  - [  -0.0000134600000000, -0.0002174700000000, -0.0003869700000000 ]  - [   0.0008324700000000, -0.0013559000000000,  0.0005689100000000 ]  - [   0.0002173000000000,  0.0000981000000000,  0.0003228700000000 ]  - [   0.0003535900000000, -0.0005876200000000, -0.0010423800000000 ]  - [   0.0002179900000000, -0.0007803800000000,  0.0010073600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003587100000000 ]  - [  -0.0001924800000000, -0.0003565100000000,  0.0015997300000000 ]  - [  -0.0005876200000000,  0.0003535900000000, -0.0010423800000000 ]  - [  -0.0005398400000000, -0.0005398400000000, -0.0008344500000000 ]  - [   0.0082655500000000,  0.0082655500000000,  0.0012203100000000 ]  - [   0.0002686600000000, -0.0009167800000000,  0.0003009700000000 ]  - [   0.0187068000000000, -0.0187068000000000,  0.0295211100000000 ]  - [  -0.0187068000000000,  0.0187068000000000,  0.0295211100000000 ]  - [  -0.0000215300000000, -0.0006405400000000,  0.0032868900000000 ]  - [  -0.0006405400000000, -0.0000215300000000,  0.0032868900000000 ]  - [   0.0013990600000000, -0.0016757900000000, -0.0017675400000000 ]  - [  -0.0021914100000000, -0.0021914100000000, -0.0057811500000000 ]  - [  -0.0013990600000000,  0.0016757900000000, -0.0017675400000000 ]  - [  -0.0000653200000000, -0.0000653200000000,  0.0000527000000000 ]  - [  -0.0001776400000000,  0.0007833000000000, -0.0015866900000000 ]  - [   0.0001776400000000, -0.0007833000000000, -0.0015866900000000 ]  - [   0.0002418300000000, -0.0002418300000000, -0.0026156500000000 ]  - [   0.0000825200000000, -0.0000825200000000, -0.0008291500000000 ]  - [  -0.0082655500000000, -0.0082655500000000,  0.0012203100000000 ]  - [   0.0009167800000000, -0.0002686600000000,  0.0003009700000000 ]  - [   0.0016757900000000, -0.0013990600000000, -0.0017675400000000 ]  - [   0.0021914100000000,  0.0021914100000000, -0.0057811500000000 ]  - [  -0.0007833000000000,  0.0001776400000000, -0.0015866900000000 ]  - [   0.0007833000000000, -0.0001776400000000, -0.0015866900000000 ]  - [  -0.0000825200000000,  0.0000825200000000, -0.0008291500000000 ]  - [  -0.0002418300000000,  0.0002418300000000, -0.0026156500000000 ]  - [   0.0008844900000000,  0.0008844900000000,  0.0021440000000000 ]  - [  -0.0002686600000000,  0.0009167800000000,  0.0003009700000000 ]  - [  -0.0008844900000000, -0.0008844900000000,  0.0021440000000000 ]  - [  -0.0009167800000000,  0.0002686600000000,  0.0003009700000000 ]  - [   0.0004546400000000, -0.0004546400000000,  0.0009206700000000 ]  - [  -0.0004546400000000,  0.0004546400000000,  0.0009206700000000 ]  - [   0.0006405400000000,  0.0000215300000000,  0.0032868900000000 ]  - [   0.0000215300000000,  0.0006405400000000,  0.0032868900000000 ]  - [  -0.0016757900000000,  0.0013990600000000, -0.0017675400000000 ]  - [   0.0000653200000000,  0.0000653200000000,  0.0000527000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.0655326400000000 ]  - [   0.0004741000000000, -0.0004741000000000,  0.0001861200000000 ]  - [  -0.0092026600000000,  0.0009645700000000, -0.0049955900000000 ]  - [   0.0009645700000000, -0.0092026600000000, -0.0049955900000000 ]  - [  -0.0001044500000000, -0.0001974900000000, -0.0003178700000000 ]  - [   0.0013912900000000, -0.0008450300000000, -0.0005656800000000 ]  - [   0.0002634700000000,  0.0040828100000000,  0.0034143900000000 ]  - [   0.0003361000000000,  0.0001961800000000, -0.0016059700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003453000000000 ]  - [   0.0007806400000000, -0.0002426200000000, -0.0010126500000000 ]  - [   0.0040828100000000,  0.0002634700000000,  0.0034143900000000 ]  - [  -0.0005418600000000, -0.0005418600000000,  0.0008144600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0008301500000000 ]  - [  -0.0056897800000000, -0.0056897800000000,  0.0002023300000000 ]  - [   0.0001974900000000,  0.0001044500000000, -0.0003178700000000 ]  - [   0.0008450300000000, -0.0013912900000000, -0.0005656800000000 ]  - [  -0.0000095200000000, -0.0001973700000000,  0.0003837600000000 ]  - [  -0.0001973700000000, -0.0000095200000000,  0.0003837600000000 ]  - [  -0.0003361000000000, -0.0001961800000000, -0.0016059700000000 ]  - [  -0.0002634700000000, -0.0040828100000000,  0.0034143900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000538700000000 ]  - [  -0.0040828100000000, -0.0002634700000000,  0.0034143900000000 ]  - [  -0.0007806400000000,  0.0002426200000000, -0.0010126500000000 ]  - [   0.0001294100000000, -0.0001294100000000, -0.0004092400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0008301500000000 ]  - [   0.0056897800000000,  0.0056897800000000,  0.0002023300000000 ]  - [  -0.0013912900000000,  0.0008450300000000, -0.0005656800000000 ]  - [   0.0001044500000000,  0.0001974900000000, -0.0003178700000000 ]  - [  -0.0009645700000000,  0.0092026600000000, -0.0049955900000000 ]  - [   0.0092026600000000, -0.0009645700000000, -0.0049955900000000 ]  - [   0.0002426200000000, -0.0007806400000000, -0.0010126500000000 ]  - [   0.0003391400000000, -0.0005921900000000,  0.0010493600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0021925000000000 ]  - [  -0.0005921900000000,  0.0003391400000000,  0.0010493600000000 ]  - [  -0.0001961800000000, -0.0003361000000000, -0.0016059700000000 ]  - [  -0.0001294100000000,  0.0001294100000000, -0.0004092400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010721200000000 ]  - [  -0.0004741000000000,  0.0004741000000000,  0.0001861200000000 ]  - [   0.0001973700000000,  0.0000095200000000,  0.0003837600000000 ]  - [   0.0000095200000000,  0.0001973700000000,  0.0003837600000000 ]  - [  -0.0008450300000000,  0.0013912900000000, -0.0005656800000000 ]  - [  -0.0001974900000000, -0.0001044500000000, -0.0003178700000000 ]  - [  -0.0003391400000000,  0.0005921900000000,  0.0010493600000000 ]  - [  -0.0002426200000000,  0.0007806400000000, -0.0010126500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003453000000000 ]  - [   0.0001961800000000,  0.0003361000000000, -0.0016059700000000 ]  - [   0.0005921900000000, -0.0003391400000000,  0.0010493600000000 ]  - [   0.0005418600000000,  0.0005418600000000,  0.0008144600000000 ]  - [  -0.0082400800000000, -0.0082400800000000, -0.0012303100000000 ]  - [  -0.0001700200000000,  0.0010165700000000, -0.0004137200000000 ]  - [  -0.0182312200000000,  0.0182312200000000, -0.0294226400000000 ]  - [   0.0182312200000000, -0.0182312200000000, -0.0294226400000000 ]  - [   0.0001238100000000,  0.0005565800000000, -0.0033739100000000 ]  - [   0.0005565800000000,  0.0001238100000000, -0.0033739100000000 ]  - [  -0.0014745000000000,  0.0015918300000000,  0.0018712800000000 ]  - [   0.0020857500000000,  0.0020857500000000,  0.0056858200000000 ]  - [   0.0014745000000000, -0.0015918300000000,  0.0018712800000000 ]  - [   0.0001603400000000,  0.0001603400000000, -0.0001457100000000 ]  - [   0.0000820700000000, -0.0006967200000000,  0.0016910400000000 ]  - [  -0.0000820700000000,  0.0006967200000000,  0.0016910400000000 ]  - [  -0.0001567000000000,  0.0001567000000000,  0.0025327700000000 ]  - [  -0.0001755600000000,  0.0001755600000000,  0.0007422600000000 ]  - [   0.0082400800000000,  0.0082400800000000, -0.0012303100000000 ]  - [  -0.0010165700000000,  0.0001700200000000, -0.0004137200000000 ]  - [  -0.0015918300000000,  0.0014745000000000,  0.0018712800000000 ]  - [  -0.0020857500000000, -0.0020857500000000,  0.0056858200000000 ]  - [   0.0006967200000000, -0.0000820700000000,  0.0016910400000000 ]  - [  -0.0006967200000000,  0.0000820700000000,  0.0016910400000000 ]  - [   0.0001755600000000, -0.0001755600000000,  0.0007422600000000 ]  - [   0.0001567000000000, -0.0001567000000000,  0.0025327700000000 ]  - [  -0.0009843300000000, -0.0009843300000000, -0.0020748600000000 ]  - [   0.0001700200000000, -0.0010165700000000, -0.0004137200000000 ]  - [   0.0009843300000000,  0.0009843300000000, -0.0020748600000000 ]  - [   0.0010165700000000, -0.0001700200000000, -0.0004137200000000 ]  - [  -0.0005618900000000,  0.0005618900000000, -0.0008242500000000 ]  - [   0.0005618900000000, -0.0005618900000000, -0.0008242500000000 ]  - [  -0.0005565800000000, -0.0001238100000000, -0.0033739100000000 ]  - [  -0.0001238100000000, -0.0005565800000000, -0.0033739100000000 ]  - [   0.0015918300000000, -0.0014745000000000,  0.0018712800000000 ]  - [  -0.0001603400000000, -0.0001603400000000, -0.0001457100000000 ]- atom:   49  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0008161300000000, -0.0071850500000000,  0.0082422800000000 ]  - [  -0.0015129400000000, -0.0000585700000000,  0.0007458400000000 ]  - [   0.0033158500000000,  0.0004139200000000, -0.0024450500000000 ]  - [   0.0018328000000000,  0.0000550400000000,  0.0042878400000000 ]  - [  -0.0038119600000000,  0.0016450000000000,  0.0026340700000000 ]  - [   0.0012986100000000,  0.0051490900000000,  0.0051490900000000 ]  - [   0.0294325500000000, -0.0144426000000000, -0.0144426000000000 ]  - [   0.0003518000000000,  0.0008265400000000, -0.0012614200000000 ]  - [  -0.0049875300000000, -0.0000307800000000, -0.0006116500000000 ]  - [  -0.0013998900000000,  0.0000980700000000,  0.0007450100000000 ]  - [   0.0614470300000000, -0.0191607800000000,  0.0494319600000000 ]  - [   0.0070248800000000, -0.0068668900000000, -0.0021495300000000 ]  - [   0.0021752600000000, -0.0005188400000000, -0.0014217400000000 ]  - [  -0.0027279300000000, -0.0016943100000000, -0.0004942500000000 ]  - [   0.0033158500000000, -0.0024450500000000,  0.0004139200000000 ]  - [   0.0010528200000000, -0.0002035900000000, -0.0000978300000000 ]  - [  -0.0006594400000000, -0.0009200700000000, -0.0008911300000000 ]  - [   0.0021321600000000,  0.0003671900000000,  0.0003671900000000 ]  - [   0.0008835400000000,  0.0002664200000000,  0.0002664200000000 ]  - [   0.0003518000000000, -0.0012614200000000,  0.0008265400000000 ]  - [  -0.0003153200000000, -0.0002952700000000,  0.0001207600000000 ]  - [  -0.0029098800000000, -0.0002338700000000,  0.0005096400000000 ]  - [   0.0010508600000000,  0.0001328900000000,  0.0008954700000000 ]  - [   0.0018852900000000,  0.0004434400000000,  0.0009575300000000 ]  - [  -0.0038119600000000,  0.0026340700000000,  0.0016450000000000 ]  - [   0.0614470300000000,  0.0494319600000000, -0.0191607800000000 ]  - [  -0.0025821500000000,  0.0005235600000000,  0.0005235600000000 ]  - [  -0.0049875300000000, -0.0006116500000000, -0.0000307800000000 ]  - [   0.0021752600000000, -0.0014217400000000, -0.0005188400000000 ]  - [  -0.0018080500000000, -0.0024057300000000,  0.0032847100000000 ]  - [  -0.0016347000000000, -0.0005717700000000,  0.0005654100000000 ]  - [  -0.0057528700000000, -0.0026026300000000, -0.0026026300000000 ]  - [   0.0010528200000000, -0.0000978300000000, -0.0002035900000000 ]  - [   0.0070248800000000, -0.0021495300000000, -0.0068668900000000 ]  - [  -0.0027279300000000, -0.0004942500000000, -0.0016943100000000 ]  - [  -0.0029098800000000,  0.0005096400000000, -0.0002338700000000 ]  - [  -0.0006594400000000, -0.0008911300000000, -0.0009200700000000 ]  - [   0.0010508600000000,  0.0008954700000000,  0.0001328900000000 ]  - [  -0.0007918900000000, -0.0004274800000000, -0.0004274800000000 ]  - [  -0.0003153200000000,  0.0001207600000000, -0.0002952700000000 ]  - [   0.0008161300000000,  0.0082422800000000, -0.0071850500000000 ]  - [  -0.0018080500000000,  0.0032847100000000, -0.0024057300000000 ]  - [  -0.0016347000000000,  0.0005654100000000, -0.0005717700000000 ]  - [   0.0000859400000000,  0.0003636800000000,  0.0003636800000000 ]  - [   0.0018328000000000,  0.0042878400000000,  0.0000550400000000 ]  - [   0.0018852900000000,  0.0009575300000000,  0.0004434400000000 ]  - [  -0.0015129400000000,  0.0007458400000000, -0.0000585700000000 ]  - [  -0.0013998900000000,  0.0007450100000000,  0.0000980700000000 ]  - [  -0.1850660900000000, -0.0179057000000000, -0.0179057000000000 ]  - [   0.0104802200000000, -0.0132518300000000, -0.0011516700000000 ]  - [  -0.0146634900000000,  0.0011696200000000,  0.0005509100000000 ]  - [   0.0104492300000000, -0.0005367400000000, -0.0102590300000000 ]  - [  -0.0180857000000000, -0.0063481900000000, -0.0063481900000000 ]  - [   0.0134697200000000,  0.0062840900000000,  0.0222591600000000 ]  - [   0.0014009000000000, -0.0009910400000000, -0.0002442400000000 ]  - [  -0.0041003700000000,  0.0018514700000000, -0.0007114200000000 ]  - [  -0.0016324900000000, -0.0003674300000000, -0.0003674300000000 ]  - [  -0.0003688600000000,  0.0014331000000000, -0.0003387300000000 ]  - [  -0.0146634900000000,  0.0005509100000000,  0.0011696200000000 ]  - [  -0.0003611200000000, -0.0014688900000000,  0.0014299900000000 ]  - [  -0.0054242900000000, -0.0010106300000000, -0.0010106300000000 ]  - [  -0.0005839200000000, -0.0010232800000000, -0.0009922600000000 ]  - [   0.0052114100000000,  0.0043962400000000,  0.0010153900000000 ]  - [  -0.0041003700000000, -0.0007114200000000,  0.0018514700000000 ]  - [   0.0028252200000000, -0.0003598700000000, -0.0011204300000000 ]  - [  -0.0003611200000000,  0.0014299900000000, -0.0014688900000000 ]  - [   0.0028459400000000,  0.0003311600000000,  0.0003311600000000 ]  - [   0.0104802200000000, -0.0011516700000000, -0.0132518300000000 ]  - [   0.0030957000000000,  0.0010222300000000,  0.0002369600000000 ]  - [   0.0052114100000000,  0.0010153900000000,  0.0043962400000000 ]  - [   0.0134697200000000,  0.0222591600000000,  0.0062840900000000 ]  - [   0.0070707600000000, -0.0007057200000000, -0.0007057200000000 ]  - [   0.0028252200000000, -0.0011204300000000, -0.0003598700000000 ]  - [   0.0104492300000000, -0.0102590300000000, -0.0005367400000000 ]  - [   0.0028418600000000,  0.0014753300000000,  0.0014753300000000 ]  - [  -0.0003688600000000, -0.0003387300000000,  0.0014331000000000 ]  - [   0.0030957000000000,  0.0002369600000000,  0.0010222300000000 ]  - [   0.0014009000000000, -0.0002442400000000, -0.0009910400000000 ]  - [  -0.0005839200000000, -0.0009922600000000, -0.0010232800000000 ]  - [   0.0006646700000000, -0.0003830400000000, -0.0003830400000000 ]- atom:   49  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0008607100000000,  0.0072169600000000, -0.0082708800000000 ]  - [   0.0015136500000000,  0.0000554300000000, -0.0007311800000000 ]  - [  -0.0033463700000000, -0.0004147200000000,  0.0024556200000000 ]  - [  -0.0018491700000000, -0.0000880300000000, -0.0042766800000000 ]  - [   0.0038096200000000, -0.0016230200000000, -0.0026321900000000 ]  - [  -0.0011500300000000, -0.0051318500000000, -0.0051318500000000 ]  - [  -0.0295180700000000,  0.0151062200000000,  0.0151062200000000 ]  - [  -0.0003667600000000, -0.0008355900000000,  0.0012749500000000 ]  - [   0.0049813700000000,  0.0000424400000000,  0.0005814200000000 ]  - [   0.0013984300000000, -0.0001229700000000, -0.0007406600000000 ]  - [  -0.0594894800000000,  0.0177939900000000, -0.0469406300000000 ]  - [  -0.0070129900000000,  0.0068524100000000,  0.0021317400000000 ]  - [  -0.0021875300000000,  0.0005237500000000,  0.0014488400000000 ]  - [   0.0027373000000000,  0.0017063000000000,  0.0005156700000000 ]  - [  -0.0033463700000000,  0.0024556200000000, -0.0004147200000000 ]  - [  -0.0010607300000000,  0.0001937000000000,  0.0000931200000000 ]  - [   0.0006703700000000,  0.0009498100000000,  0.0008927200000000 ]  - [  -0.0020902800000000, -0.0003585100000000, -0.0003585100000000 ]  - [  -0.0008644000000000, -0.0002643300000000, -0.0002643300000000 ]  - [  -0.0003667600000000,  0.0012749500000000, -0.0008355900000000 ]  - [   0.0003213300000000,  0.0002995700000000, -0.0001351200000000 ]  - [   0.0029168300000000,  0.0002136900000000, -0.0005171300000000 ]  - [  -0.0010494800000000, -0.0001203600000000, -0.0008913500000000 ]  - [  -0.0018817900000000, -0.0004311600000000, -0.0009740300000000 ]  - [   0.0038096200000000, -0.0026321900000000, -0.0016230200000000 ]  - [  -0.0594894800000000, -0.0469406300000000,  0.0177939900000000 ]  - [   0.0025706100000000, -0.0005208200000000, -0.0005208200000000 ]  - [   0.0049813700000000,  0.0005814200000000,  0.0000424400000000 ]  - [  -0.0021875300000000,  0.0014488400000000,  0.0005237500000000 ]  - [   0.0018280300000000,  0.0024085900000000, -0.0032931400000000 ]  - [   0.0016475300000000,  0.0005684500000000, -0.0005606400000000 ]  - [   0.0057068900000000,  0.0025693600000000,  0.0025693600000000 ]  - [  -0.0010607300000000,  0.0000931200000000,  0.0001937000000000 ]  - [  -0.0070129900000000,  0.0021317400000000,  0.0068524100000000 ]  - [   0.0027373000000000,  0.0005156700000000,  0.0017063000000000 ]  - [   0.0029168300000000, -0.0005171300000000,  0.0002136900000000 ]  - [   0.0006703700000000,  0.0008927200000000,  0.0009498100000000 ]  - [  -0.0010494800000000, -0.0008913500000000, -0.0001203600000000 ]  - [   0.0007794600000000,  0.0004273700000000,  0.0004273700000000 ]  - [   0.0003213300000000, -0.0001351200000000,  0.0002995700000000 ]  - [  -0.0008607100000000, -0.0082708800000000,  0.0072169600000000 ]  - [   0.0018280300000000, -0.0032931400000000,  0.0024085900000000 ]  - [   0.0016475300000000, -0.0005606400000000,  0.0005684500000000 ]  - [  -0.0001067200000000, -0.0003605600000000, -0.0003605600000000 ]  - [  -0.0018491700000000, -0.0042766800000000, -0.0000880300000000 ]  - [  -0.0018817900000000, -0.0009740300000000, -0.0004311600000000 ]  - [   0.0015136500000000, -0.0007311800000000,  0.0000554300000000 ]  - [   0.0013984300000000, -0.0007406600000000, -0.0001229700000000 ]  - [   0.1811582200000000,  0.0161927100000000,  0.0161927100000000 ]  - [  -0.0103402400000000,  0.0132375300000000,  0.0010903000000000 ]  - [   0.0146368000000000, -0.0010731500000000, -0.0004797700000000 ]  - [  -0.0103702500000000,  0.0004903900000000,  0.0104121300000000 ]  - [   0.0180832500000000,  0.0062115700000000,  0.0062115700000000 ]  - [  -0.0135012700000000, -0.0062760300000000, -0.0221624100000000 ]  - [  -0.0014923600000000,  0.0008977500000000,  0.0003321300000000 ]  - [   0.0040087600000000, -0.0019379000000000,  0.0006049600000000 ]  - [   0.0017287800000000,  0.0004552200000000,  0.0004552200000000 ]  - [   0.0004569300000000, -0.0013355600000000,  0.0002300600000000 ]  - [   0.0146368000000000, -0.0004797700000000, -0.0010731500000000 ]  - [   0.0004629800000000,  0.0013783700000000, -0.0013380900000000 ]  - [   0.0054972900000000,  0.0009210100000000,  0.0009210100000000 ]  - [   0.0004883600000000,  0.0011104800000000,  0.0008948900000000 ]  - [  -0.0053239800000000, -0.0045271100000000, -0.0009178300000000 ]  - [   0.0040087600000000,  0.0006049600000000, -0.0019379000000000 ]  - [  -0.0027374400000000,  0.0004589000000000,  0.0012063900000000 ]  - [   0.0004629800000000, -0.0013380900000000,  0.0013783700000000 ]  - [  -0.0029409800000000, -0.0002397900000000, -0.0002397900000000 ]  - [  -0.0103402400000000,  0.0010903000000000,  0.0132375300000000 ]  - [  -0.0030051300000000, -0.0011077700000000, -0.0003385300000000 ]  - [  -0.0053239800000000, -0.0009178300000000, -0.0045271100000000 ]  - [  -0.0135012700000000, -0.0221624100000000, -0.0062760300000000 ]  - [  -0.0071480300000000,  0.0006105700000000,  0.0006105700000000 ]  - [  -0.0027374400000000,  0.0012063900000000,  0.0004589000000000 ]  - [  -0.0103702500000000,  0.0104121300000000,  0.0004903900000000 ]  - [  -0.0029451700000000, -0.0013720200000000, -0.0013720200000000 ]  - [   0.0004569300000000,  0.0002300600000000, -0.0013355600000000 ]  - [  -0.0030051300000000, -0.0003385300000000, -0.0011077700000000 ]  - [  -0.0014923600000000,  0.0003321300000000,  0.0008977500000000 ]  - [   0.0004883600000000,  0.0008948900000000,  0.0011104800000000 ]  - [  -0.0007659600000000,  0.0002840100000000,  0.0002840100000000 ]